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=62945
bylaska@archive.emsl.pnl.gov:chemdb2/8/90/nwchemarrows-2021-8-18-16-20-127349.out-21710-2021-8-20-11:50:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-8-18-16-20-127349.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 127349 ########################
#
# NWChemJobId: 611d94f452e588d58e6a26e8
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Aug 18 16:17:02 2021
# - adding tag osmiles:CCO[Si](C)(C)C:osmiles to input deck.
#
# - pubchem_synonyms = ['ETHOXYTRIMETHYLSILANE', 'Trimethylethoxysilane', '1825-62-3', 'Silane, ethoxytrimethyl-', 'ethoxy(trimethyl)silane', 'Silane, trimethylethoxy-', 'Ethyl trimethylsilyl ether', 'Trimethylsilyl ethyl ether', 'NSC 43345', 'UNII-82883
#
# - queue_number = 127349
# - mformula = C5H14O1Si1
# - name = CCO[Si](C)(C)C
# - smiles = CCO[Si](C)(C)C
# - csmiles = CCO[Si](C)(C)C
# - InChI = InChI=1S/C5H14OSi/c1-5-6-7(2,3)4/h5H2,1-4H3
# - InChIKey = RSIHJDGMBDPTIM-UHFFFAOYSA-N
# - pubchem_cid = 15772
# - pubchem_smiles = CCO[Si](C)(C)C
# - pubchem_iupac = ethoxy(trimethyl)silane
# - pubchem_synonym0 = ETHOXYTRIMETHYLSILANE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
# H
#
#
# \ |
# \ | H
# \ | __
# | | __/
# \ | _/ H
# \____________|/
# _/| \ \
# _/ | \ \ H
# __/ | | \ __
# H | \ \ _/
# | \ \ _/
# | \ H __________/ H
# \ |
# \ |
# H | |
# \ | |
# \ | | H
# \ | | __
# \ | _/
# | _/
# O _____ Si _________\/
# \
# |
# \
# | \
# | \
# |
# |
# | H
# _________ H
# _/ \
# __/ |
# __/ \
# H \
# \
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CCO[Si](C)(C)C:osmiles
echo
start dft-b3lyp-127349
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C 1.35184 -0.07439 -0.17611
C 2.86021 -0.16166 -0.02802
O 3.45428 0.65711 -1.03018
Si 5.12590 0.76877 -1.12309
C 5.84620 1.45172 0.47337
C 5.89634 -0.91305 -1.45725
C 5.61159 1.92493 -2.52649
H 0.85023 -0.68941 0.57630
H 1.04210 -0.41063 -1.17122
H 1.01309 0.96135 -0.06924
H 3.17469 -1.20508 -0.14847
H 3.14472 0.18795 0.97176
H 5.63535 0.78194 1.31210
H 5.41697 2.43219 0.69950
H 6.93131 1.56262 0.38900
H 5.68324 -1.60711 -0.63910
H 6.98226 -0.82545 -1.55718
H 5.49931 -1.33993 -2.38292
H 5.19229 2.92220 -2.36433
H 5.23869 1.54567 -3.48241
H 6.69988 2.01490 -2.59212
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)"
Si library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 2.096000 1.576000 2.457000 2.096000 2.096000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-127349.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
33
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-127349.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
34
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 127349 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = arrow15
program = /home/bylaska/bin/nwchem
date = Wed Aug 18 16:20:06 2021
compiled = Wed_Jun_02_15:47:21_2021
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2641-g873c3f2
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-8-18-16-20-127349.nw
prefix = dft-b3lyp-127349.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127349.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/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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 -3.06176682 -0.61554409 0.68313288
2 C 6.0000 -1.55339682 -0.70281409 0.83122288
3 O 8.0000 -0.95932682 0.11595591 -0.17093712
4 Si 14.0000 0.71229318 0.22761591 -0.26384712
5 C 6.0000 1.43259318 0.91056591 1.33261288
6 C 6.0000 1.48273318 -1.45420409 -0.59800712
7 C 6.0000 1.19798318 1.38377591 -1.66724712
8 H 1.0000 -3.56337682 -1.23056409 1.43554288
9 H 1.0000 -3.37150682 -0.95178409 -0.31197712
10 H 1.0000 -3.40051682 0.42019591 0.79000288
11 H 1.0000 -1.23891682 -1.74623409 0.71077288
12 H 1.0000 -1.26888682 -0.35320409 1.83100288
13 H 1.0000 1.22174318 0.24078591 2.17134288
14 H 1.0000 1.00336318 1.89103591 1.55874288
15 H 1.0000 2.51770318 1.02146591 1.24824288
16 H 1.0000 1.26963318 -2.14826409 0.22014288
17 H 1.0000 2.56865318 -1.36660409 -0.69793712
18 H 1.0000 1.08570318 -1.88108409 -1.52367712
19 H 1.0000 0.77868318 2.38104591 -1.50508712
20 H 1.0000 0.82508318 1.00451591 -2.62316712
21 H 1.0000 2.28627318 1.47374591 -1.73287712
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.9118327720
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 1.51813
2 Stretch 1 8 1.09361
3 Stretch 1 9 1.09510
4 Stretch 1 10 1.09496
5 Stretch 2 3 1.42395
6 Stretch 2 11 1.09642
7 Stretch 2 12 1.09669
8 Stretch 3 4 1.67792
9 Stretch 4 5 1.87988
10 Stretch 4 6 1.87983
11 Stretch 4 7 1.88206
12 Stretch 5 13 1.09386
13 Stretch 5 14 1.09394
14 Stretch 5 15 1.09402
15 Stretch 6 16 1.09385
16 Stretch 6 17 1.09402
17 Stretch 6 18 1.09395
18 Stretch 7 19 1.09392
19 Stretch 7 20 1.09393
20 Stretch 7 21 1.09397
21 Bend 1 2 3 108.22863
22 Bend 1 2 11 109.20631
23 Bend 1 2 12 109.16923
24 Bend 2 1 8 110.87207
25 Bend 2 1 9 110.61055
26 Bend 2 1 10 110.62432
27 Bend 2 3 4 119.52924
28 Bend 3 2 11 110.50115
29 Bend 3 2 12 110.49120
30 Bend 3 4 5 111.03124
31 Bend 3 4 6 111.01503
32 Bend 3 4 7 109.83207
33 Bend 4 5 13 110.78458
34 Bend 4 5 14 110.53737
35 Bend 4 5 15 110.57157
36 Bend 4 6 16 110.78579
37 Bend 4 6 17 110.57361
38 Bend 4 6 18 110.53539
39 Bend 4 7 19 110.52278
40 Bend 4 7 20 110.52738
41 Bend 4 7 21 110.60843
42 Bend 5 4 6 108.59949
43 Bend 5 4 7 108.13147
44 Bend 6 4 7 108.13650
45 Bend 8 1 9 108.83128
46 Bend 8 1 10 108.83900
47 Bend 9 1 10 106.95512
48 Bend 11 2 12 109.21519
49 Bend 13 5 14 108.34069
50 Bend 13 5 15 108.20326
51 Bend 14 5 15 108.31633
52 Bend 16 6 17 108.21000
53 Bend 16 6 18 108.33643
54 Bend 17 6 18 108.31251
55 Bend 19 7 20 108.35728
56 Bend 19 7 21 108.37456
57 Bend 20 7 21 108.37290
58 Torsion 1 2 3 4 179.95105
59 Torsion 2 3 4 5 -60.02106
60 Torsion 2 3 4 6 60.89421
61 Torsion 2 3 4 7 -179.56541
62 Torsion 3 2 1 8 -179.96168
63 Torsion 3 2 1 9 59.20934
64 Torsion 3 2 1 10 -59.11376
65 Torsion 3 4 5 13 62.52614
66 Torsion 3 4 5 14 -57.58015
67 Torsion 3 4 5 15 -177.51735
68 Torsion 3 4 6 16 -62.35130
69 Torsion 3 4 6 17 177.68161
70 Torsion 3 4 6 18 57.74915
71 Torsion 3 4 7 19 59.40884
72 Torsion 3 4 7 20 -60.54141
73 Torsion 3 4 7 21 179.43326
74 Torsion 4 3 2 11 -60.51672
75 Torsion 4 3 2 12 60.46993
76 Torsion 5 4 6 16 59.98689
77 Torsion 5 4 6 17 -59.98019
78 Torsion 5 4 6 18 -179.91265
79 Torsion 5 4 7 19 -61.89231
80 Torsion 5 4 7 20 178.15745
81 Torsion 5 4 7 21 58.13212
82 Torsion 6 4 5 13 -59.80221
83 Torsion 6 4 5 14 -179.90851
84 Torsion 6 4 5 15 60.15430
85 Torsion 6 4 7 19 -179.30669
86 Torsion 6 4 7 20 60.74306
87 Torsion 6 4 7 21 -59.28227
88 Torsion 7 4 5 13 -176.91831
89 Torsion 7 4 5 14 62.97539
90 Torsion 7 4 5 15 -56.96180
91 Torsion 7 4 6 16 177.09977
92 Torsion 7 4 6 17 57.13268
93 Torsion 7 4 6 18 -62.79978
94 Torsion 8 1 2 11 59.69424
95 Torsion 8 1 2 12 -59.65134
96 Torsion 9 1 2 11 -61.13474
97 Torsion 9 1 2 12 179.51968
98 Torsion 10 1 2 11 -179.45784
99 Torsion 10 1 2 12 61.19658
XYZ format geometry
-------------------
21
geometry
C -3.06176682 -0.61554409 0.68313288
C -1.55339682 -0.70281409 0.83122288
O -0.95932682 0.11595591 -0.17093712
Si 0.71229318 0.22761591 -0.26384712
C 1.43259318 0.91056591 1.33261288
C 1.48273318 -1.45420409 -0.59800712
C 1.19798318 1.38377591 -1.66724712
H -3.56337682 -1.23056409 1.43554288
H -3.37150682 -0.95178409 -0.31197712
H -3.40051682 0.42019591 0.79000288
H -1.23891682 -1.74623409 0.71077288
H -1.26888682 -0.35320409 1.83100288
H 1.22174318 0.24078591 2.17134288
H 1.00336318 1.89103591 1.55874288
H 2.51770318 1.02146591 1.24824288
H 1.26963318 -2.14826409 0.22014288
H 2.56865318 -1.36660409 -0.69793712
H 1.08570318 -1.88108409 -1.52367712
H 0.77868318 2.38104591 -1.50508712
H 0.82508318 1.00451591 -2.62316712
H 2.28627318 1.47374591 -1.73287712
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.86885 | 1.51813
3 O | 2 C | 2.69087 | 1.42395
4 Si | 3 O | 3.17081 | 1.67792
5 C | 4 Si | 3.55245 | 1.87988
6 C | 4 Si | 3.55236 | 1.87983
7 C | 4 Si | 3.55657 | 1.88206
8 H | 1 C | 2.06662 | 1.09361
9 H | 1 C | 2.06944 | 1.09510
10 H | 1 C | 2.06917 | 1.09496
11 H | 2 C | 2.07193 | 1.09642
12 H | 2 C | 2.07245 | 1.09669
13 H | 5 C | 2.06710 | 1.09386
14 H | 5 C | 2.06724 | 1.09394
15 H | 5 C | 2.06740 | 1.09402
16 H | 6 C | 2.06707 | 1.09385
17 H | 6 C | 2.06740 | 1.09402
18 H | 6 C | 2.06726 | 1.09395
19 H | 7 C | 2.06720 | 1.09392
20 H | 7 C | 2.06722 | 1.09393
21 H | 7 C | 2.06731 | 1.09397
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 8 H | 110.87
2 C | 1 C | 9 H | 110.61
2 C | 1 C | 10 H | 110.62
8 H | 1 C | 9 H | 108.83
8 H | 1 C | 10 H | 108.84
9 H | 1 C | 10 H | 106.96
1 C | 2 C | 3 O | 108.23
1 C | 2 C | 11 H | 109.21
1 C | 2 C | 12 H | 109.17
3 O | 2 C | 11 H | 110.50
3 O | 2 C | 12 H | 110.49
11 H | 2 C | 12 H | 109.22
2 C | 3 O | 4 Si | 119.53
3 O | 4 Si | 5 C | 111.03
3 O | 4 Si | 6 C | 111.02
3 O | 4 Si | 7 C | 109.83
5 C | 4 Si | 6 C | 108.60
5 C | 4 Si | 7 C | 108.13
6 C | 4 Si | 7 C | 108.14
4 Si | 5 C | 13 H | 110.78
4 Si | 5 C | 14 H | 110.54
4 Si | 5 C | 15 H | 110.57
13 H | 5 C | 14 H | 108.34
13 H | 5 C | 15 H | 108.20
14 H | 5 C | 15 H | 108.32
4 Si | 6 C | 16 H | 110.79
4 Si | 6 C | 17 H | 110.57
4 Si | 6 C | 18 H | 110.54
16 H | 6 C | 17 H | 108.21
16 H | 6 C | 18 H | 108.34
17 H | 6 C | 18 H | 108.31
4 Si | 7 C | 19 H | 110.52
4 Si | 7 C | 20 H | 110.53
4 Si | 7 C | 21 H | 110.61
19 H | 7 C | 20 H | 108.36
19 H | 7 C | 21 H | 108.37
20 H | 7 C | 21 H | 108.37
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
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
Si (Silicon)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.93792300E+04 0.000757
1 S 1.03549400E+04 0.005932
1 S 2.33387960E+03 0.031088
1 S 6.57142950E+02 0.124967
1 S 2.14301130E+02 0.386897
1 S 7.76291680E+01 0.554888
2 S 7.76291680E+01 0.177881
2 S 3.06308070E+01 0.627765
2 S 1.28012950E+01 0.247623
3 S 3.92686600E+00 1.000000
4 S 1.45234300E+00 1.000000
5 S 2.56234000E-01 1.000000
6 S 9.42790000E-02 1.000000
7 P 3.35483190E+02 0.008866
7 P 7.89003660E+01 0.068299
7 P 2.49881500E+01 0.290958
7 P 9.21971100E+00 0.732117
8 P 3.62114000E+00 0.619879
8 P 1.45131000E+00 0.439148
9 P 5.04977000E-01 1.000000
10 P 1.86317000E-01 1.000000
11 P 6.54320000E-02 1.000000
12 S 3.31000000E-02 1.000000
13 P 3.31000000E-02 1.000000
14 D 9.00000000E-01 1.000000
15 D 2.25000000E-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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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 94 95
96 97 98 99
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 -3.06176682 -0.61554409 0.68313288
2 C 6.0000 -1.55339682 -0.70281409 0.83122288
3 O 8.0000 -0.95932682 0.11595591 -0.17093712
4 Si 14.0000 0.71229318 0.22761591 -0.26384712
5 C 6.0000 1.43259318 0.91056591 1.33261288
6 C 6.0000 1.48273318 -1.45420409 -0.59800712
7 C 6.0000 1.19798318 1.38377591 -1.66724712
8 H 1.0000 -3.56337682 -1.23056409 1.43554288
9 H 1.0000 -3.37150682 -0.95178409 -0.31197712
10 H 1.0000 -3.40051682 0.42019591 0.79000288
11 H 1.0000 -1.23891682 -1.74623409 0.71077288
12 H 1.0000 -1.26888682 -0.35320409 1.83100288
13 H 1.0000 1.22174318 0.24078591 2.17134288
14 H 1.0000 1.00336318 1.89103591 1.55874288
15 H 1.0000 2.51770318 1.02146591 1.24824288
16 H 1.0000 1.26963318 -2.14826409 0.22014288
17 H 1.0000 2.56865318 -1.36660409 -0.69793712
18 H 1.0000 1.08570318 -1.88108409 -1.52367712
19 H 1.0000 0.77868318 2.38104591 -1.50508712
20 H 1.0000 0.82508318 1.00451591 -2.62316712
21 H 1.0000 2.28627318 1.47374591 -1.73287712
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.9118327720
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -558.95758355
Non-variational initial energy
------------------------------
Total energy = -563.372054
1-e energy = -1567.156250
2-e energy = 598.872362
HOMO = -0.356331
LUMO = 0.011020
Time after variat. SCF: 7.9
Time prior to 1st pass: 7.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.7805013863 -9.69D+02 3.70D-03 1.81D+00 29.3
d= 0,ls=0.0,diis 2 -563.7965425451 -1.60D-02 2.81D-03 1.01D+00 51.7
d= 0,ls=0.0,diis 3 -563.8460368439 -4.95D-02 1.00D-03 5.29D-01 76.1
d= 0,ls=0.0,diis 4 -563.8884151133 -4.24D-02 4.03D-04 9.25D-03 100.9
d= 0,ls=0.0,diis 5 -563.8893344559 -9.19D-04 2.68D-04 1.05D-03 125.6
Resetting Diis
d= 0,ls=0.0,diis 6 -563.8894554026 -1.21D-04 5.49D-05 1.73D-05 150.5
d= 0,ls=0.0,diis 7 -563.8894570847 -1.68D-06 1.39D-05 1.63D-06 175.0
d= 0,ls=0.0,diis 8 -563.8894569617 1.23D-07 3.54D-06 2.80D-06 199.7
Total DFT energy = -563.889456961703
One electron energy = -1576.088174472931
Coulomb energy = 669.342811880303
Exchange-Corr. energy = -62.055927141117
Nuclear repulsion energy = 404.911832772041
Numeric. integr. density = 65.999978932444
Total iterative time = 191.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609533D+01
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911587D+01
MO Center= -9.6D-01, 1.2D-01, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463138 3 O s
68 0.043443 3 O s 72 -0.031186 3 O s
43 0.025273 2 C s
Vector 3 Occ=2.000000D+00 E=-1.022372D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453066 2 C s
39 0.087061 2 C s 109 -0.025451 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016162D+01
MO Center= -3.1D+00, -6.2D-01, 6.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565162 1 C s 2 0.453119 1 C s
10 0.066836 1 C s 6 0.031239 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014630D+01
MO Center= 1.4D+00, 9.1D-01, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565169 5 C s 126 0.453069 5 C s
134 0.070224 5 C s 130 0.027758 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014625D+01
MO Center= 1.5D+00, -1.5D+00, -6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565169 6 C s 155 0.453070 6 C s
163 0.070070 6 C s 159 0.027803 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014592D+01
MO Center= 1.2D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453094 7 C s
192 0.068474 7 C s 109 0.029582 4 Si s
188 0.028288 7 C s
Vector 8 Occ=2.000000D+00 E=-5.265097D+00
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566479 4 Si s 90 0.540486 4 Si s
89 -0.304230 4 Si s 88 -0.117010 4 Si s
93 0.044846 4 Si s 109 0.029915 4 Si s
92 0.025397 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.624543D+00
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.687669 4 Si px 94 0.403743 4 Si px
100 0.064160 4 Si px 109 0.042060 4 Si s
Vector 10 Occ=2.000000D+00 E=-3.622868D+00
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.537179 4 Si pz 98 -0.429717 4 Si py
96 0.315467 4 Si pz 95 -0.252359 4 Si py
102 0.049533 4 Si pz 101 -0.039631 4 Si py
109 0.030708 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.622543D+00
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.537287 4 Si py 99 0.429623 4 Si pz
95 0.315505 4 Si py 96 0.252282 4 Si pz
101 0.049144 4 Si py 102 0.039294 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.004222D+00
MO Center= -9.7D-01, -3.7D-02, 1.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.504489 3 O s 68 0.378584 3 O s
60 -0.172243 3 O s 35 0.145040 2 C s
93 0.127784 4 Si s 59 -0.111771 3 O s
39 0.087941 2 C s 72 -0.077104 3 O s
31 -0.065358 2 C s 91 -0.056591 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.504752D-01
MO Center= -2.1D+00, -5.4D-01, 6.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335325 1 C s 35 0.290147 2 C s
68 -0.145791 3 O s 64 -0.138553 3 O s
10 0.132045 1 C s 2 -0.124812 1 C s
93 -0.116402 4 Si s 31 -0.101176 2 C s
1 -0.083698 1 C s 92 -0.083954 4 Si s
Vector 14 Occ=2.000000D+00 E=-7.125893D-01
MO Center= 1.1D+00, 1.8D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.242878 5 C s 159 0.242307 6 C s
188 0.226966 7 C s 92 0.190571 4 Si s
134 0.110210 5 C s 163 0.110066 6 C s
91 -0.108944 4 Si s 192 0.100650 7 C s
109 0.097296 4 Si s 6 0.090078 1 C s
Vector 15 Occ=2.000000D+00 E=-6.804364D-01
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.325393 5 C s 159 -0.320707 6 C s
126 -0.117238 5 C s 134 0.115622 5 C s
155 0.115567 6 C s 163 -0.114004 6 C s
125 -0.077944 5 C s 273 0.077787 14 H s
154 0.076832 6 C s 263 0.077105 13 H s
Vector 16 Occ=2.000000D+00 E=-6.790839D-01
MO Center= 1.3D+00, 8.5D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378195 7 C s 159 -0.185456 6 C s
130 -0.176556 5 C s 184 -0.135859 7 C s
192 0.132739 7 C s 183 -0.090295 7 C s
323 0.089307 19 H s 333 0.089253 20 H s
343 0.089309 21 H s 322 0.076604 19 H s
Vector 17 Occ=2.000000D+00 E=-6.141979D-01
MO Center= -2.0D+00, -5.5D-01, 6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318848 2 C s 6 -0.277781 1 C s
68 -0.140643 3 O s 93 -0.126831 4 Si s
64 -0.114936 3 O s 31 -0.107229 2 C s
243 0.100678 11 H s 253 0.100558 12 H s
2 0.097081 1 C s 10 -0.087350 1 C s
Vector 18 Occ=2.000000D+00 E=-5.146805D-01
MO Center= -7.6D-01, -2.1D-01, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.236133 4 Si s 65 0.231528 3 O px
92 0.226733 4 Si s 69 0.219241 3 O px
109 0.169636 4 Si s 61 0.157743 3 O px
91 -0.147984 4 Si s 38 0.145078 2 C pz
37 -0.116311 2 C py 43 -0.106335 2 C s
Vector 19 Occ=2.000000D+00 E=-4.746174D-01
MO Center= -1.7D+00, -6.0D-01, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.186222 2 C py 38 0.149789 2 C pz
243 -0.145937 11 H s 253 0.146006 12 H s
33 0.131798 2 C py 66 0.113287 3 O py
8 0.106241 1 C py 34 0.106003 2 C pz
242 -0.104385 11 H s 252 0.104417 12 H s
Vector 20 Occ=2.000000D+00 E=-4.316330D-01
MO Center= 7.8D-01, 1.6D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.289682 4 Si s 109 0.262674 4 Si s
91 -0.148679 4 Si s 161 0.137647 6 C py
133 -0.128373 5 C pz 196 -0.127543 7 C s
103 0.111592 4 Si px 165 0.106153 6 C py
138 -0.104611 5 C s 167 -0.104616 6 C s
Vector 21 Occ=2.000000D+00 E=-4.249279D-01
MO Center= -4.9D-01, -2.7D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.168317 2 C px 7 -0.152313 1 C px
67 0.139045 3 O pz 109 -0.127801 4 Si s
71 0.121023 3 O pz 32 0.114739 2 C px
66 -0.110841 3 O py 40 0.107481 2 C px
3 -0.105309 1 C px 162 0.097107 6 C pz
Vector 22 Occ=2.000000D+00 E=-4.113389D-01
MO Center= 1.1D+00, 6.8D-01, -8.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.160904 7 C py 333 -0.153677 20 H s
323 0.151676 19 H s 191 0.131159 7 C pz
186 0.115855 7 C py 332 -0.107403 20 H s
162 0.105997 6 C pz 322 0.106062 19 H s
194 0.101073 7 C py 263 -0.101389 13 H s
Vector 23 Occ=2.000000D+00 E=-4.079365D-01
MO Center= 4.8D-01, -1.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.141897 4 Si s 131 -0.132370 5 C px
160 -0.128910 6 C px 273 0.116836 14 H s
313 0.115446 18 H s 283 -0.114335 15 H s
303 -0.113233 17 H s 213 -0.103593 8 H s
9 -0.101433 1 C pz 127 -0.094862 5 C px
Vector 24 Occ=2.000000D+00 E=-4.049999D-01
MO Center= 1.4D-01, -2.3D-02, 3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -0.132934 7 C px 162 0.131504 6 C pz
132 -0.129432 5 C py 343 -0.123239 21 H s
7 0.122331 1 C px 36 -0.121595 2 C px
213 -0.112988 8 H s 109 0.106844 4 Si s
185 -0.095562 7 C px 158 0.094151 6 C pz
Vector 25 Occ=2.000000D+00 E=-3.964009D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.178105 6 C px 131 0.176197 5 C px
303 -0.167064 17 H s 283 0.164384 15 H s
156 -0.127281 6 C px 127 0.125942 5 C px
164 -0.121312 6 C px 135 0.120272 5 C px
302 -0.118923 17 H s 282 0.117035 15 H s
Vector 26 Occ=2.000000D+00 E=-3.879903D-01
MO Center= 9.7D-01, 6.0D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.205747 7 C px 343 0.180315 21 H s
185 0.146675 7 C px 193 0.142464 7 C px
342 0.130620 21 H s 36 -0.109985 2 C px
131 -0.098858 5 C px 160 -0.095274 6 C px
283 -0.094513 15 H s 7 0.093905 1 C px
Vector 27 Occ=2.000000D+00 E=-3.836859D-01
MO Center= 1.2D+00, 3.4D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.160481 6 C pz 132 0.152042 5 C py
190 -0.138390 7 C py 333 0.128868 20 H s
323 -0.126803 19 H s 166 0.122696 6 C pz
313 -0.121288 18 H s 273 0.120283 14 H s
136 0.116480 5 C py 158 0.114132 6 C pz
Vector 28 Occ=2.000000D+00 E=-3.762669D-01
MO Center= -1.7D+00, -4.0D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.179959 8 H s 9 0.168327 1 C pz
8 -0.136111 1 C py 212 0.125470 8 H s
5 0.120885 1 C pz 92 0.118466 4 Si s
13 0.110940 1 C pz 233 -0.109761 10 H s
65 -0.108955 3 O px 223 -0.108242 9 H s
Vector 29 Occ=2.000000D+00 E=-3.680022D-01
MO Center= -2.0D+00, -3.5D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177558 1 C py 223 -0.167217 9 H s
233 0.166274 10 H s 9 0.143768 1 C pz
4 0.126439 1 C py 12 0.123103 1 C py
222 -0.122083 9 H s 232 0.121418 10 H s
66 -0.116681 3 O py 70 -0.111038 3 O py
Vector 30 Occ=2.000000D+00 E=-3.180515D-01
MO Center= -6.6D-01, 1.3D-01, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.246796 3 O px 65 0.227161 3 O px
7 0.159427 1 C px 61 0.155399 3 O px
36 -0.136626 2 C px 72 -0.136825 3 O s
191 -0.131974 7 C pz 93 0.119540 4 Si s
11 0.110350 1 C px 39 0.110401 2 C s
Vector 31 Occ=2.000000D+00 E=-3.150886D-01
MO Center= 2.1D-01, -1.7D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.156812 6 C py 104 -0.145666 4 Si py
133 0.140528 5 C pz 66 -0.134375 3 O py
70 -0.134006 3 O py 165 0.126057 6 C py
105 -0.118635 4 Si pz 137 0.112716 5 C pz
67 -0.109278 3 O pz 71 -0.109156 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.915480D-01
MO Center= 5.4D-01, 3.5D-01, -4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.200632 2 C s 191 -0.163930 7 C pz
69 -0.150727 3 O px 65 -0.137959 3 O px
105 0.135834 4 Si pz 190 0.134486 7 C py
195 -0.134212 7 C pz 14 -0.133386 1 C s
133 -0.129598 5 C pz 161 0.126648 6 C py
Vector 33 Occ=2.000000D+00 E=-2.721145D-01
MO Center= -1.3D-01, -1.4D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.244877 3 O py 70 0.246042 3 O py
67 0.196743 3 O pz 71 0.197459 3 O pz
62 0.169390 3 O py 161 0.140451 6 C py
63 0.136086 3 O pz 133 0.132163 5 C pz
165 0.115912 6 C py 120 -0.112760 4 Si dxy
Vector 34 Occ=0.000000D+00 E=-1.352055D-02
MO Center= 9.6D-01, -2.5D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.721754 4 Si s 14 1.585384 1 C s
110 1.224462 4 Si px 305 -1.120928 17 H s
285 -1.115250 15 H s 265 -0.972682 13 H s
295 -0.966319 16 H s 345 -0.970333 21 H s
275 -0.814296 14 H s 315 -0.806553 18 H s
Vector 35 Occ=0.000000D+00 E= 2.467264D-03
MO Center= -1.2D+00, -5.0D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.773699 1 C s 109 -4.293968 4 Si s
110 -1.529210 4 Si px 345 1.414453 21 H s
215 -1.361663 8 H s 305 1.104004 17 H s
285 1.096488 15 H s 245 -0.925911 11 H s
255 -0.925733 12 H s 44 0.837617 2 C px
Vector 36 Occ=0.000000D+00 E= 9.224493D-03
MO Center= 5.7D-01, -3.7D-01, 4.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.899118 6 C s 138 2.872380 5 C s
275 -1.608932 14 H s 315 1.600844 18 H s
295 0.942578 16 H s 305 0.941876 17 H s
285 -0.923931 15 H s 265 -0.896401 13 H s
245 0.828725 11 H s 255 -0.816087 12 H s
Vector 37 Occ=0.000000D+00 E= 1.010170D-02
MO Center= -5.7D-01, 5.5D-02, -6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.536599 1 C s 196 2.244939 7 C s
43 -2.018527 2 C s 138 -1.360610 5 C s
325 -1.311855 19 H s 335 -1.311514 20 H s
265 1.288766 13 H s 295 1.252993 16 H s
167 -1.233357 6 C s 225 -1.211765 9 H s
Vector 38 Occ=0.000000D+00 E= 2.673931D-02
MO Center= 8.9D-01, 2.3D-01, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.769856 4 Si s 14 4.413539 1 C s
43 -4.423503 2 C s 196 -3.907033 7 C s
285 -2.401479 15 H s 305 -2.381460 17 H s
325 1.284025 19 H s 255 1.271410 12 H s
335 1.271041 20 H s 245 1.263980 11 H s
Vector 39 Occ=0.000000D+00 E= 2.973310D-02
MO Center= 2.4D-02, 1.1D-01, -1.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.208039 4 Si s 112 2.736530 4 Si pz
345 2.718877 21 H s 215 2.365926 8 H s
111 -2.222552 4 Si py 275 -2.200462 14 H s
315 -2.185060 18 H s 14 -2.091703 1 C s
196 -1.772440 7 C s 44 -1.746437 2 C px
Vector 40 Occ=0.000000D+00 E= 3.531594D-02
MO Center= -3.0D-01, -4.0D-01, 4.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.230746 6 C s 138 3.093593 5 C s
245 -2.812386 11 H s 255 2.825864 12 H s
285 -2.174232 15 H s 305 2.184485 17 H s
225 -1.577373 9 H s 235 1.528942 10 H s
45 -1.291016 2 C py 265 -1.132058 13 H s
Vector 41 Occ=0.000000D+00 E= 3.800807D-02
MO Center= 3.7D-01, 4.7D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.129749 5 C s 167 -3.021614 6 C s
325 2.867474 19 H s 335 -2.859013 20 H s
315 -1.849034 18 H s 275 1.788623 14 H s
295 1.658220 16 H s 265 -1.597913 13 H s
111 -1.412626 4 Si py 255 -1.173356 12 H s
Vector 42 Occ=0.000000D+00 E= 4.205531D-02
MO Center= -7.4D-02, -4.8D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.220852 1 C s 43 -6.910970 2 C s
44 2.993164 2 C px 265 -2.696370 13 H s
295 -2.625618 16 H s 275 2.099935 14 H s
245 2.085345 11 H s 255 2.070024 12 H s
315 2.073790 18 H s 109 -1.861694 4 Si s
Vector 43 Occ=0.000000D+00 E= 4.919426D-02
MO Center= -1.3D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.097079 4 Si s 43 -8.521703 2 C s
14 4.220001 1 C s 196 -3.566189 7 C s
215 -3.469218 8 H s 275 -2.466898 14 H s
315 -2.408365 18 H s 255 1.580596 12 H s
245 1.514469 11 H s 110 1.258600 4 Si px
Vector 44 Occ=0.000000D+00 E= 5.859318D-02
MO Center= 1.4D-01, 4.4D-01, -5.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.645114 4 Si s 43 -5.939804 2 C s
345 -4.261807 21 H s 14 3.985701 1 C s
167 -3.104976 6 C s 138 -3.055020 5 C s
215 2.359051 8 H s 295 -1.801289 16 H s
265 -1.754719 13 H s 225 -1.489193 9 H s
Vector 45 Occ=0.000000D+00 E= 6.276103D-02
MO Center= 1.1D-01, -9.6D-02, 8.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.876523 17 H s 285 3.783070 15 H s
225 -2.517972 9 H s 235 2.515105 10 H s
295 1.685143 16 H s 265 -1.629533 13 H s
315 1.625505 18 H s 275 -1.601982 14 H s
168 1.389719 6 C px 139 -1.363760 5 C px
Vector 46 Occ=0.000000D+00 E= 6.994360D-02
MO Center= 1.8D-01, 5.9D-01, -7.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.879346 20 H s 325 -3.759982 19 H s
315 -3.573179 18 H s 275 3.517159 14 H s
138 -2.434427 5 C s 245 2.367986 11 H s
255 -2.349529 12 H s 167 2.209436 6 C s
265 -1.529789 13 H s 235 1.423181 10 H s
Vector 47 Occ=0.000000D+00 E= 7.061459D-02
MO Center= 4.5D-01, 3.7D-02, 5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.276023 2 C s 109 3.575705 4 Si s
285 -3.098220 15 H s 305 -2.955251 17 H s
72 -2.601864 3 O s 14 -2.476899 1 C s
295 2.072732 16 H s 265 1.946479 13 H s
325 -1.944695 19 H s 335 -1.778019 20 H s
Vector 48 Occ=0.000000D+00 E= 7.328456D-02
MO Center= 1.5D+00, 1.1D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.191758 4 Si s 138 -7.386139 5 C s
167 -7.237624 6 C s 110 6.385643 4 Si px
196 -4.560627 7 C s 285 -3.267909 15 H s
305 -3.231070 17 H s 14 -2.174783 1 C s
169 -1.984816 6 C py 345 -1.977558 21 H s
Vector 49 Occ=0.000000D+00 E= 7.765928D-02
MO Center= -4.1D-01, -7.4D-01, 9.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.839939 11 H s 255 -4.815950 12 H s
265 4.723644 13 H s 295 -4.547246 16 H s
167 2.985731 6 C s 225 -2.768866 9 H s
235 2.763650 10 H s 138 -2.317267 5 C s
45 2.262007 2 C py 315 2.019799 18 H s
Vector 50 Occ=0.000000D+00 E= 8.202658D-02
MO Center= -4.5D-01, -5.3D-02, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.906249 4 Si s 14 -6.740904 1 C s
110 6.415673 4 Si px 43 5.741856 2 C s
138 -5.357461 5 C s 167 -5.241659 6 C s
345 -3.220913 21 H s 44 -3.030263 2 C px
15 -2.632659 1 C px 46 -2.284795 2 C pz
Vector 51 Occ=0.000000D+00 E= 9.261342D-02
MO Center= 6.2D-01, 1.1D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 14.288390 4 Si pz 111 -11.500562 4 Si py
109 9.749340 4 Si s 196 5.760997 7 C s
167 -4.386593 6 C s 110 -4.309031 4 Si px
138 -4.282081 5 C s 335 4.171776 20 H s
325 4.089470 19 H s 14 -3.949767 1 C s
Vector 52 Occ=0.000000D+00 E= 9.473872D-02
MO Center= -8.1D-02, 7.3D-02, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.653980 4 Si py 112 4.616274 4 Si pz
275 -3.080079 14 H s 315 3.057317 18 H s
295 2.768265 16 H s 265 -2.415642 13 H s
325 -1.755077 19 H s 235 -1.675078 10 H s
225 1.652844 9 H s 335 1.574041 20 H s
Vector 53 Occ=0.000000D+00 E= 9.720971D-02
MO Center= 7.1D-01, -2.0D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.585635 2 C s 110 5.418587 4 Si px
112 -4.813035 4 Si pz 111 3.894541 4 Si py
345 -3.883198 21 H s 109 -3.249933 4 Si s
44 2.492625 2 C px 14 -2.465016 1 C s
167 2.034983 6 C s 15 -1.972006 1 C px
Vector 54 Occ=0.000000D+00 E= 1.031465D-01
MO Center= 8.8D-01, 3.7D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.135608 4 Si s 110 5.984412 4 Si px
196 -5.895251 7 C s 138 -4.698254 5 C s
167 -4.060668 6 C s 141 3.599210 5 C pz
169 -3.477704 6 C py 265 -3.097464 13 H s
305 -2.809951 17 H s 295 -2.664766 16 H s
Vector 55 Occ=0.000000D+00 E= 1.056134D-01
MO Center= 1.6D+00, 4.2D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 5.399417 6 C s 138 -4.898302 5 C s
295 2.574529 16 H s 169 2.505521 6 C py
111 2.477375 4 Si py 285 2.424550 15 H s
109 -2.212265 4 Si s 265 -2.104033 13 H s
305 -2.069351 17 H s 141 2.054001 5 C pz
Vector 56 Occ=0.000000D+00 E= 1.132473D-01
MO Center= -5.1D-01, -1.3D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.997751 4 Si s 14 14.105525 1 C s
43 -8.630146 2 C s 15 3.255794 1 C px
44 2.579689 2 C px 345 -2.433638 21 H s
245 -2.329763 11 H s 255 -2.242649 12 H s
285 -1.994404 15 H s 305 -1.957828 17 H s
Vector 57 Occ=0.000000D+00 E= 1.204528D-01
MO Center= -1.8D+00, -4.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.155827 4 Si s 14 -11.820447 1 C s
43 9.074412 2 C s 44 -8.976729 2 C px
15 -5.936827 1 C px 225 -2.810066 9 H s
138 -2.794576 5 C s 17 -2.753357 1 C pz
265 -2.710435 13 H s 295 -2.691075 16 H s
Vector 58 Occ=0.000000D+00 E= 1.225833D-01
MO Center= -8.0D-01, -4.8D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.230091 1 C py 235 -3.040474 10 H s
305 3.030644 17 H s 111 2.844233 4 Si py
45 -2.792152 2 C py 285 -2.704741 15 H s
225 2.674918 9 H s 112 2.533227 4 Si pz
17 2.234938 1 C pz 168 -2.117032 6 C px
Vector 59 Occ=0.000000D+00 E= 1.265383D-01
MO Center= -2.8D-02, -8.8D-02, 1.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.383460 4 Si s 43 -10.719774 2 C s
110 6.305930 4 Si px 167 -4.847148 6 C s
138 -4.725690 5 C s 345 -4.671992 21 H s
285 -3.854481 15 H s 305 -3.754206 17 H s
255 3.595592 12 H s 245 3.515038 11 H s
Vector 60 Occ=0.000000D+00 E= 1.349393D-01
MO Center= -1.3D+00, -4.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.755682 1 C s 215 -3.792679 8 H s
196 -3.745768 7 C s 245 2.957552 11 H s
255 2.965285 12 H s 285 -2.410127 15 H s
265 2.326689 13 H s 305 -2.336811 17 H s
295 2.264516 16 H s 109 2.192242 4 Si s
Vector 61 Occ=0.000000D+00 E= 1.408970D-01
MO Center= 4.0D-01, -5.7D-01, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.274351 5 C s 167 -10.032585 6 C s
111 -4.706149 4 Si py 112 -4.160403 4 Si pz
245 3.067611 11 H s 255 -3.075987 12 H s
265 -2.951831 13 H s 295 2.950339 16 H s
335 -2.239655 20 H s 325 2.139159 19 H s
Vector 62 Occ=0.000000D+00 E= 1.427810D-01
MO Center= -9.6D-01, -2.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.389031 1 C s 43 -9.222218 2 C s
44 8.522883 2 C px 215 -4.829641 8 H s
196 3.594398 7 C s 275 3.356484 14 H s
315 3.366456 18 H s 17 3.046129 1 C pz
138 -2.996151 5 C s 15 2.847755 1 C px
Vector 63 Occ=0.000000D+00 E= 1.475494D-01
MO Center= -9.9D-02, 6.2D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.775332 5 C s 325 5.295147 19 H s
167 -5.214185 6 C s 112 -4.981483 4 Si pz
335 -4.641543 20 H s 275 3.820446 14 H s
111 -3.330095 4 Si py 315 -3.325559 18 H s
225 -3.212072 9 H s 255 3.225671 12 H s
Vector 64 Occ=0.000000D+00 E= 1.485076D-01
MO Center= 1.4D+00, 4.4D-01, -9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.802114 7 C s 112 8.673342 4 Si pz
110 -8.545998 4 Si px 111 -8.423727 4 Si py
43 -7.348460 2 C s 109 -4.395893 4 Si s
305 3.954919 17 H s 285 3.781869 15 H s
44 -3.681778 2 C px 14 -3.546442 1 C s
Vector 65 Occ=0.000000D+00 E= 1.531855D-01
MO Center= -6.0D-01, 2.7D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.578073 1 C s 43 -15.216109 2 C s
44 9.218024 2 C px 167 -6.183296 6 C s
138 -5.910502 5 C s 110 5.486520 4 Si px
15 5.209532 1 C px 275 3.745608 14 H s
315 3.742811 18 H s 109 3.148009 4 Si s
Vector 66 Occ=0.000000D+00 E= 1.585662D-01
MO Center= 7.3D-01, -5.1D-01, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 6.517075 11 H s 275 6.310939 14 H s
315 -6.292741 18 H s 255 -5.742352 12 H s
111 -5.107207 4 Si py 140 -4.547813 5 C py
170 -3.805141 6 C pz 169 -3.573586 6 C py
112 -3.441184 4 Si pz 305 -3.216775 17 H s
Vector 67 Occ=0.000000D+00 E= 1.591647D-01
MO Center= 4.2D-01, -4.1D-01, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.006284 2 C s 14 -14.421664 1 C s
112 -10.237664 4 Si pz 111 7.813871 4 Si py
110 6.558700 4 Si px 265 5.973333 13 H s
295 5.636556 16 H s 255 -5.179227 12 H s
345 -5.085390 21 H s 196 -4.342136 7 C s
Vector 68 Occ=0.000000D+00 E= 1.676917D-01
MO Center= 7.7D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -11.810443 6 C s 138 11.040670 5 C s
169 -4.797090 6 C py 141 -4.027015 5 C pz
45 -3.926952 2 C py 140 -3.357053 5 C py
46 -3.050839 2 C pz 315 -2.896832 18 H s
170 -2.803691 6 C pz 275 2.525556 14 H s
Vector 69 Occ=0.000000D+00 E= 1.700691D-01
MO Center= -7.8D-01, -3.0D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.006129 4 Si s 14 -19.345232 1 C s
43 16.019674 2 C s 112 13.873214 4 Si pz
138 -12.473441 5 C s 167 -12.370002 6 C s
111 -11.287698 4 Si py 44 -7.194251 2 C px
345 4.937754 21 H s 305 -4.557089 17 H s
Vector 70 Occ=0.000000D+00 E= 1.726386D-01
MO Center= 7.5D-01, 2.3D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.619603 4 Si s 138 -8.846012 5 C s
140 6.351831 5 C py 196 -6.124340 7 C s
265 5.873988 13 H s 275 -5.868845 14 H s
295 -5.654120 16 H s 325 4.872291 19 H s
199 -4.644884 7 C pz 43 -4.467868 2 C s
Vector 71 Occ=0.000000D+00 E= 1.733459D-01
MO Center= 3.3D-01, -4.5D-01, -2.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 60.004267 4 Si s 167 -17.015805 6 C s
196 -16.636809 7 C s 138 -14.774972 5 C s
43 -9.952540 2 C s 112 9.665777 4 Si pz
111 -7.893491 4 Si py 170 -6.782528 6 C pz
315 -6.299694 18 H s 110 4.713455 4 Si px
Vector 72 Occ=0.000000D+00 E= 1.803787D-01
MO Center= 1.1D+00, 6.3D-01, -7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.879691 4 Si s 112 19.757087 4 Si pz
167 -18.801863 6 C s 138 -18.341707 5 C s
111 -16.101385 4 Si py 196 12.589353 7 C s
14 -10.374207 1 C s 44 -9.322693 2 C px
325 6.359067 19 H s 169 -6.289283 6 C py
Vector 73 Occ=0.000000D+00 E= 1.828200D-01
MO Center= 1.6D-01, -6.8D-02, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.976059 17 H s 109 6.635301 4 Si s
285 6.396355 15 H s 138 -6.015653 5 C s
168 4.309617 6 C px 139 -4.202755 5 C px
45 -3.760123 2 C py 265 -3.765266 13 H s
245 -3.673080 11 H s 255 3.403083 12 H s
Vector 74 Occ=0.000000D+00 E= 1.844604D-01
MO Center= 1.5D+00, 4.9D-01, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 40.454577 4 Si s 110 12.706276 4 Si px
167 -12.300027 6 C s 138 -12.007783 5 C s
43 -7.345179 2 C s 112 5.358019 4 Si pz
196 -5.132213 7 C s 169 -4.502422 6 C py
141 3.978403 5 C pz 111 -3.950446 4 Si py
Vector 75 Occ=0.000000D+00 E= 1.870894D-01
MO Center= -2.9D-01, 2.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 66.053127 4 Si s 138 -24.882641 5 C s
167 -24.173133 6 C s 43 -16.583668 2 C s
112 14.517188 4 Si pz 111 -11.965666 4 Si py
169 -7.413446 6 C py 141 7.105931 5 C pz
265 -6.536469 13 H s 295 -6.471908 16 H s
Vector 76 Occ=0.000000D+00 E= 1.891462D-01
MO Center= 1.9D-01, 5.2D-01, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.816128 6 C s 138 -6.454214 5 C s
335 5.186914 20 H s 325 -5.144847 19 H s
275 3.696200 14 H s 109 -3.673643 4 Si s
315 -3.541108 18 H s 198 2.905174 7 C py
199 2.458290 7 C pz 168 -2.203521 6 C px
Vector 77 Occ=0.000000D+00 E= 1.958431D-01
MO Center= 9.5D-01, -6.6D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -7.383330 16 H s 265 7.193698 13 H s
245 5.254906 11 H s 255 -5.180166 12 H s
111 -4.478199 4 Si py 112 -3.554703 4 Si pz
45 3.004038 2 C py 170 2.918882 6 C pz
140 2.534240 5 C py 46 2.370606 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.029413D-01
MO Center= -8.3D-01, -2.0D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.752327 1 C s 112 -26.794261 4 Si pz
196 -23.276876 7 C s 111 22.074067 4 Si py
109 -19.807758 4 Si s 44 19.400432 2 C px
167 16.346958 6 C s 138 16.054812 5 C s
43 -15.531962 2 C s 15 8.958511 1 C px
Vector 79 Occ=0.000000D+00 E= 2.081691D-01
MO Center= -1.9D+00, -4.1D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 6.287429 11 H s 255 -6.243919 12 H s
45 4.157395 2 C py 265 3.821482 13 H s
225 -3.664950 9 H s 235 3.672416 10 H s
295 -3.664007 16 H s 46 3.299910 2 C pz
167 2.972040 6 C s 170 2.064208 6 C pz
Vector 80 Occ=0.000000D+00 E= 2.122927D-01
MO Center= 3.5D-01, -6.6D-02, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.668843 2 C s 196 -18.261620 7 C s
112 -17.363501 4 Si pz 111 14.455086 4 Si py
110 8.668884 4 Si px 44 5.705188 2 C px
93 4.277763 4 Si s 199 -4.059596 7 C pz
72 -4.036699 3 O s 295 3.963506 16 H s
Vector 81 Occ=0.000000D+00 E= 2.281401D-01
MO Center= 4.1D-01, -2.6D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.180225 4 Si py 112 4.053593 4 Si pz
275 -3.630772 14 H s 315 3.601838 18 H s
225 2.895824 9 H s 235 -2.884622 10 H s
274 -2.860118 14 H s 314 2.841110 18 H s
45 -2.784868 2 C py 16 2.689833 1 C py
Vector 82 Occ=0.000000D+00 E= 2.393820D-01
MO Center= -1.8D-01, 1.6D-02, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.766794 1 C s 109 -28.888175 4 Si s
43 -27.962722 2 C s 110 -10.334180 4 Si px
44 9.583499 2 C px 15 8.959526 1 C px
196 7.967059 7 C s 72 6.272647 3 O s
345 4.743127 21 H s 112 4.301745 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.424052D-01
MO Center= -8.0D-01, -4.0D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 64.967122 4 Si s 43 -34.654634 2 C s
14 21.752194 1 C s 167 -18.311830 6 C s
138 -17.544921 5 C s 112 8.562406 4 Si pz
110 7.982346 4 Si px 111 -7.727340 4 Si py
15 6.226283 1 C px 169 -5.956959 6 C py
Vector 84 Occ=0.000000D+00 E= 2.448843D-01
MO Center= -1.7D-01, 3.8D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.120123 4 Si py 112 8.105965 4 Si pz
138 -7.164541 5 C s 109 6.097302 4 Si s
45 -4.742826 2 C py 141 4.500804 5 C pz
167 4.330252 6 C s 325 -4.335700 19 H s
335 3.883587 20 H s 46 -3.767087 2 C pz
Vector 85 Occ=0.000000D+00 E= 2.464442D-01
MO Center= 4.7D-01, -3.6D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.614676 4 Si s 196 -13.188361 7 C s
110 10.435888 4 Si px 44 9.492488 2 C px
112 -9.195800 4 Si pz 14 7.109270 1 C s
111 6.430144 4 Si py 43 4.973381 2 C s
345 -4.127202 21 H s 169 -3.836110 6 C py
Vector 86 Occ=0.000000D+00 E= 2.683653D-01
MO Center= -1.3D+00, -6.0D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 39.954676 4 Si s 44 -15.829329 2 C px
14 -14.700890 1 C s 167 -9.068460 6 C s
138 -8.907536 5 C s 112 6.400418 4 Si pz
72 5.172735 3 O s 111 -5.117567 4 Si py
46 4.871497 2 C pz 15 -4.448041 1 C px
Vector 87 Occ=0.000000D+00 E= 2.890144D-01
MO Center= -1.7D+00, -6.5D-02, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.634766 1 C s 43 -13.844326 2 C s
109 11.420163 4 Si s 196 10.196321 7 C s
112 8.251813 4 Si pz 167 -7.711654 6 C s
138 -7.572689 5 C s 111 -6.703204 4 Si py
10 5.689634 1 C s 15 3.798370 1 C px
Vector 88 Occ=0.000000D+00 E= 3.032709D-01
MO Center= -9.8D-01, -2.9D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.678052 2 C s 14 -27.899600 1 C s
196 10.981333 7 C s 109 -10.453099 4 Si s
39 8.439831 2 C s 44 -6.137880 2 C px
10 -5.371113 1 C s 15 -4.185970 1 C px
93 -3.909866 4 Si s 108 3.375711 4 Si pz
Vector 89 Occ=0.000000D+00 E= 3.074553D-01
MO Center= 1.5D+00, -1.1D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.422508 5 C s 167 -25.548253 6 C s
169 -7.358490 6 C py 141 -6.686932 5 C pz
304 4.430969 17 H s 284 -4.379394 15 H s
107 -4.251382 4 Si py 163 -3.855794 6 C s
111 -3.825429 4 Si py 134 3.822471 5 C s
Vector 90 Occ=0.000000D+00 E= 3.238228D-01
MO Center= -2.6D-01, -1.4D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -27.752702 4 Si s 14 25.918292 1 C s
44 13.884323 2 C px 112 -10.920388 4 Si pz
167 10.311046 6 C s 138 9.679592 5 C s
111 9.175622 4 Si py 15 5.137278 1 C px
72 5.048404 3 O s 110 3.864292 4 Si px
Vector 91 Occ=0.000000D+00 E= 3.280597D-01
MO Center= -4.0D-01, 1.6D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.119638 5 C s 245 -3.227759 11 H s
255 3.045843 12 H s 45 -2.991522 2 C py
74 2.807953 3 O py 108 -2.605740 4 Si pz
112 -2.556446 4 Si pz 196 -2.524488 7 C s
46 -2.395163 2 C pz 107 -2.362257 4 Si py
Vector 92 Occ=0.000000D+00 E= 3.317084D-01
MO Center= 1.1D+00, 8.5D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 40.342017 7 C s 138 -24.536044 5 C s
167 -24.599448 6 C s 109 20.833526 4 Si s
112 20.690034 4 Si pz 111 -16.996881 4 Si py
14 -13.612468 1 C s 199 10.403167 7 C pz
44 -9.138117 2 C px 198 -8.354701 7 C py
Vector 93 Occ=0.000000D+00 E= 3.470066D-01
MO Center= -6.2D-01, 4.3D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.063934 2 C s 196 -14.919598 7 C s
72 -4.780730 3 O s 112 -4.125293 4 Si pz
324 3.451547 19 H s 334 3.429580 20 H s
167 -3.408891 6 C s 109 3.357148 4 Si s
73 3.290700 3 O px 111 3.291296 4 Si py
Vector 94 Occ=0.000000D+00 E= 3.591673D-01
MO Center= 4.0D-01, -1.2D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 16.316380 6 C s 138 16.224240 5 C s
109 -13.115390 4 Si s 93 -10.303711 4 Si s
196 4.949282 7 C s 274 -4.056158 14 H s
314 -4.023883 18 H s 192 3.682255 7 C s
264 -3.551866 13 H s 294 -3.541919 16 H s
Vector 95 Occ=0.000000D+00 E= 3.673113D-01
MO Center= 6.8D-01, 4.6D-02, -9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -14.772291 6 C s 138 13.511854 5 C s
111 -4.138734 4 Si py 335 -3.110985 20 H s
325 3.094309 19 H s 112 -2.989155 4 Si pz
265 -2.802356 13 H s 294 2.801755 16 H s
264 -2.717891 13 H s 107 2.656303 4 Si py
Vector 96 Occ=0.000000D+00 E= 3.733883D-01
MO Center= 1.2D+00, 7.5D-04, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.120185 4 Si s 138 -19.074866 5 C s
167 -17.740004 6 C s 14 -13.143810 1 C s
112 9.745209 4 Si pz 43 -8.721399 2 C s
106 7.873122 4 Si px 44 -7.818322 2 C px
111 -7.662152 4 Si py 72 7.103892 3 O s
Vector 97 Occ=0.000000D+00 E= 3.866676D-01
MO Center= -1.6D-01, 9.2D-02, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.741840 4 Si s 43 -19.348380 2 C s
167 -8.205111 6 C s 138 -7.070245 5 C s
72 7.004667 3 O s 112 5.548659 4 Si pz
196 -5.196068 7 C s 111 -4.830434 4 Si py
44 -3.923838 2 C px 108 3.605427 4 Si pz
Vector 98 Occ=0.000000D+00 E= 3.925667D-01
MO Center= -8.9D-02, -6.5D-02, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.753943 5 C s 167 -7.449733 6 C s
45 -3.698349 2 C py 107 -3.613584 4 Si py
108 -3.197981 4 Si pz 46 -3.046361 2 C pz
112 -2.898763 4 Si pz 111 -2.880914 4 Si py
141 -2.817096 5 C pz 169 -2.771036 6 C py
Vector 99 Occ=0.000000D+00 E= 3.996929D-01
MO Center= -8.0D-01, 2.2D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.323664 6 C s 138 15.241440 5 C s
109 -12.609917 4 Si s 196 -11.723586 7 C s
73 -5.385281 3 O px 110 -4.608311 4 Si px
112 -4.083532 4 Si pz 14 -3.883278 1 C s
168 -3.859990 6 C px 139 -3.771290 5 C px
Vector 100 Occ=0.000000D+00 E= 4.317966D-01
MO Center= -8.2D-01, -3.9D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.033703 2 C s 14 -16.780398 1 C s
93 16.597852 4 Si s 72 -10.611882 3 O s
110 8.710438 4 Si px 109 8.648312 4 Si s
196 -8.265184 7 C s 10 -6.231600 1 C s
106 -6.137209 4 Si px 112 -5.105355 4 Si pz
Vector 101 Occ=0.000000D+00 E= 4.369561D-01
MO Center= -1.1D-03, 9.6D-02, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.106702 2 C s 109 -21.645398 4 Si s
14 -15.494432 1 C s 196 -11.457683 7 C s
93 -11.376914 4 Si s 112 -8.546786 4 Si pz
167 8.570581 6 C s 138 7.856732 5 C s
111 7.314124 4 Si py 192 4.596847 7 C s
Vector 102 Occ=0.000000D+00 E= 4.396277D-01
MO Center= -2.7D-01, 2.9D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.759966 5 C s 163 -5.734400 6 C s
138 -5.437243 5 C s 167 4.552612 6 C s
107 -3.150340 4 Si py 112 3.082691 4 Si pz
108 -2.805344 4 Si pz 111 2.371293 4 Si py
295 -2.183994 16 H s 16 2.107637 1 C py
Vector 103 Occ=0.000000D+00 E= 4.522039D-01
MO Center= -1.9D-01, 1.6D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.289515 4 Si s 72 -11.753896 3 O s
110 9.963998 4 Si px 196 -8.208099 7 C s
106 -5.909633 4 Si px 39 5.632802 2 C s
109 4.642371 4 Si s 112 -4.573892 4 Si pz
111 4.063731 4 Si py 73 -3.560783 3 O px
Vector 104 Occ=0.000000D+00 E= 4.664984D-01
MO Center= -8.3D-01, -2.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.922234 11 H s 255 -4.902347 12 H s
45 3.630847 2 C py 265 3.315773 13 H s
295 -3.299391 16 H s 111 -2.993493 4 Si py
46 2.858717 2 C pz 134 -2.807382 5 C s
163 2.798615 6 C s 112 -2.774247 4 Si pz
Vector 105 Occ=0.000000D+00 E= 4.999494D-01
MO Center= -5.7D-01, -2.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.671670 4 Si py 112 2.415936 4 Si pz
325 -2.126587 19 H s 335 2.094181 20 H s
244 -1.662793 11 H s 254 1.657460 12 H s
138 -1.638088 5 C s 168 -1.628702 6 C px
139 1.597150 5 C px 16 1.519478 1 C py
Vector 106 Occ=0.000000D+00 E= 5.045539D-01
MO Center= 1.2D+00, 1.1D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.138202 1 C s 109 -12.583653 4 Si s
112 -9.168329 4 Si pz 138 8.705792 5 C s
167 8.671112 6 C s 196 -8.159220 7 C s
43 -7.715693 2 C s 111 7.628225 4 Si py
44 7.138624 2 C px 140 -3.568880 5 C py
Vector 107 Occ=0.000000D+00 E= 5.117965D-01
MO Center= 4.1D-01, 4.8D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.561617 7 C s 93 -5.188244 4 Si s
72 5.029739 3 O s 14 4.277907 1 C s
112 -3.621106 4 Si pz 109 -3.353471 4 Si s
196 2.983703 7 C s 111 2.945570 4 Si py
335 -2.602463 20 H s 325 -2.483931 19 H s
Vector 108 Occ=0.000000D+00 E= 5.154273D-01
MO Center= 7.6D-01, -1.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.379384 2 C s 10 8.317288 1 C s
192 -7.992634 7 C s 93 7.559254 4 Si s
196 -4.468083 7 C s 72 -4.317563 3 O s
108 -4.240521 4 Si pz 138 4.121094 5 C s
167 3.902527 6 C s 43 -3.350223 2 C s
Vector 109 Occ=0.000000D+00 E= 5.168511D-01
MO Center= 1.3D+00, 2.0D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.185299 6 C pz 198 -2.963127 7 C py
140 2.919575 5 C py 295 -2.691553 16 H s
265 2.642900 13 H s 134 2.321258 5 C s
324 2.328430 19 H s 334 -2.259542 20 H s
199 -2.248092 7 C pz 141 -2.195307 5 C pz
Vector 110 Occ=0.000000D+00 E= 5.215417D-01
MO Center= 2.7D-01, 3.3D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.121868 4 Si s 10 -8.768527 1 C s
93 -8.235808 4 Si s 112 8.031844 4 Si pz
14 -7.208813 1 C s 111 -6.542852 4 Si py
163 6.388388 6 C s 134 6.153960 5 C s
138 -5.841947 5 C s 167 -5.448112 6 C s
Vector 111 Occ=0.000000D+00 E= 5.251094D-01
MO Center= 1.1D+00, -1.5D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -10.386541 6 C s 138 10.155593 5 C s
107 -5.249132 4 Si py 108 -4.337059 4 Si pz
275 -3.236814 14 H s 315 3.205770 18 H s
134 3.066817 5 C s 163 -2.825348 6 C s
111 2.627779 4 Si py 165 -2.640743 6 C py
Vector 112 Occ=0.000000D+00 E= 5.333241D-01
MO Center= 4.5D-01, -2.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.443603 6 C s 134 6.086603 5 C s
138 4.422705 5 C s 167 -4.089718 6 C s
305 3.991456 17 H s 285 -3.788928 15 H s
168 -3.003553 6 C px 139 2.917535 5 C px
107 -2.564207 4 Si py 264 -2.053808 13 H s
Vector 113 Occ=0.000000D+00 E= 5.369856D-01
MO Center= -1.3D+00, -1.7D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.520273 1 C s 43 -14.950903 2 C s
109 -12.443430 4 Si s 10 8.200552 1 C s
44 7.235848 2 C px 72 6.012941 3 O s
93 -4.982498 4 Si s 15 3.876111 1 C px
112 -3.796501 4 Si pz 167 3.666151 6 C s
Vector 114 Occ=0.000000D+00 E= 5.458509D-01
MO Center= -1.6D+00, -4.1D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.579935 7 C s 109 8.969777 4 Si s
39 -7.889966 2 C s 93 7.022196 4 Si s
14 -6.938206 1 C s 112 6.456006 4 Si pz
167 -5.792320 6 C s 111 -5.753260 4 Si py
192 -5.433374 7 C s 138 -5.263675 5 C s
Vector 115 Occ=0.000000D+00 E= 5.471751D-01
MO Center= 4.4D-01, 1.0D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.832254 5 C s 163 2.708925 6 C s
112 -2.527383 4 Si pz 134 -2.380815 5 C s
274 2.326098 14 H s 325 2.267567 19 H s
314 -2.228028 18 H s 335 -2.152626 20 H s
284 -1.777313 15 H s 45 1.720994 2 C py
Vector 116 Occ=0.000000D+00 E= 5.588466D-01
MO Center= -9.5D-01, -1.8D-02, -1.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.344514 4 Si s 192 -7.787685 7 C s
10 5.646183 1 C s 43 -5.619185 2 C s
39 -4.816342 2 C s 112 4.519205 4 Si pz
111 -3.684740 4 Si py 167 -3.684486 6 C s
138 -3.494127 5 C s 14 -3.423455 1 C s
Vector 117 Occ=0.000000D+00 E= 5.692783D-01
MO Center= -1.5D+00, -8.3D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.616957 4 Si s 196 -6.038063 7 C s
138 -5.295116 5 C s 167 -5.201850 6 C s
134 5.174888 5 C s 93 -5.132003 4 Si s
163 4.854977 6 C s 192 4.688588 7 C s
10 4.371760 1 C s 39 -4.371677 2 C s
Vector 118 Occ=0.000000D+00 E= 5.701240D-01
MO Center= 4.6D-01, -1.9D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.843519 4 Si s 192 7.587272 7 C s
167 -7.511772 6 C s 138 -7.120641 5 C s
110 4.315985 4 Si px 134 4.232316 5 C s
196 -4.006009 7 C s 163 3.675587 6 C s
39 -3.486540 2 C s 14 -2.702403 1 C s
Vector 119 Occ=0.000000D+00 E= 5.704693D-01
MO Center= -1.7D-01, 4.7D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.672987 4 Si s 138 -6.587931 5 C s
192 6.164224 7 C s 167 -6.074384 6 C s
134 4.015120 5 C s 196 -4.002250 7 C s
110 3.714816 4 Si px 163 3.658444 6 C s
39 -3.270052 2 C s 141 2.420813 5 C pz
Vector 120 Occ=0.000000D+00 E= 5.734915D-01
MO Center= 2.4D-02, -2.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.466304 6 C s 109 4.176160 4 Si s
315 -2.862531 18 H s 134 -2.720730 5 C s
275 2.662686 14 H s 255 -2.146774 12 H s
245 1.915304 11 H s 45 1.753780 2 C py
111 -1.655512 4 Si py 325 -1.645119 19 H s
Vector 121 Occ=0.000000D+00 E= 5.791322D-01
MO Center= -1.1D+00, -1.4D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.975539 4 Si py 109 -3.561832 4 Si s
163 -3.320998 6 C s 45 -2.737293 2 C py
46 -2.419542 2 C pz 315 2.332442 18 H s
138 2.232294 5 C s 314 2.193280 18 H s
224 2.070369 9 H s 275 -1.998029 14 H s
Vector 122 Occ=0.000000D+00 E= 5.814146D-01
MO Center= 2.0D-01, 5.9D-02, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.757315 4 Si s 93 -11.345712 4 Si s
192 10.634953 7 C s 134 8.619548 5 C s
163 8.011652 6 C s 43 -7.791040 2 C s
167 -7.694021 6 C s 138 -7.529349 5 C s
14 6.753330 1 C s 112 6.718421 4 Si pz
Vector 123 Occ=0.000000D+00 E= 5.871911D-01
MO Center= -3.5D-01, -4.3D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.040219 1 C s 44 8.813984 2 C px
43 -7.977675 2 C s 196 -7.419304 7 C s
163 6.368210 6 C s 134 6.253758 5 C s
192 -4.011838 7 C s 93 -3.941745 4 Si s
10 3.733192 1 C s 11 2.531081 1 C px
Vector 124 Occ=0.000000D+00 E= 5.913566D-01
MO Center= 7.6D-01, -3.3D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.128218 6 C s 138 5.688087 5 C s
134 4.280817 5 C s 163 -3.715132 6 C s
265 -3.571233 13 H s 295 3.576519 16 H s
245 -2.774884 11 H s 304 2.758203 17 H s
284 -2.684130 15 H s 255 2.619035 12 H s
Vector 125 Occ=0.000000D+00 E= 6.089953D-01
MO Center= 1.0D+00, -2.9D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -18.714758 4 Si s 43 17.726056 2 C s
14 -16.078937 1 C s 196 13.498652 7 C s
93 12.628476 4 Si s 134 -11.303490 5 C s
163 -11.281527 6 C s 44 -7.913570 2 C px
110 -6.100777 4 Si px 112 4.999420 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.132464D-01
MO Center= 5.8D-01, 5.4D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.341040 2 C s 14 -8.274489 1 C s
109 7.821419 4 Si s 138 -5.087504 5 C s
134 -4.893081 5 C s 192 4.818712 7 C s
167 -4.782490 6 C s 163 -4.422529 6 C s
10 -4.326651 1 C s 39 4.205606 2 C s
Vector 127 Occ=0.000000D+00 E= 6.180232D-01
MO Center= -1.5D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.473129 4 Si s 39 -9.265395 2 C s
43 -8.225887 2 C s 93 -7.350106 4 Si s
196 -7.338089 7 C s 72 6.055471 3 O s
163 4.428093 6 C s 134 4.301405 5 C s
44 -3.756896 2 C px 314 -2.970672 18 H s
Vector 128 Occ=0.000000D+00 E= 6.193947D-01
MO Center= 6.1D-01, -4.4D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -10.167195 6 C s 134 9.681052 5 C s
167 -8.654373 6 C s 138 8.127366 5 C s
107 -3.522257 4 Si py 304 3.462021 17 H s
284 -3.418989 15 H s 159 3.064202 6 C s
130 -2.921943 5 C s 108 -2.718444 4 Si pz
Vector 129 Occ=0.000000D+00 E= 6.466339D-01
MO Center= 4.3D-01, -3.1D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 17.277116 6 C s 109 -15.042898 4 Si s
43 9.480337 2 C s 39 6.853304 2 C s
163 6.408539 6 C s 134 -6.150153 5 C s
72 -4.661029 3 O s 111 4.679795 4 Si py
169 4.646231 6 C py 314 -4.105561 18 H s
Vector 130 Occ=0.000000D+00 E= 6.474401D-01
MO Center= -3.2D-04, 1.4D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 39.310917 4 Si s 43 -23.608969 2 C s
138 -22.457498 5 C s 39 -17.904590 2 C s
167 -14.925688 6 C s 72 12.328952 3 O s
112 11.516245 4 Si pz 93 -10.935106 4 Si s
192 10.243124 7 C s 14 9.243719 1 C s
Vector 131 Occ=0.000000D+00 E= 6.628896D-01
MO Center= -1.1D+00, -1.1D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.932416 7 C s 109 16.312995 4 Si s
43 -15.520646 2 C s 93 11.421642 4 Si s
138 -11.241035 5 C s 14 -11.125459 1 C s
167 -10.198600 6 C s 112 10.023968 4 Si pz
10 -9.618280 1 C s 39 -9.145971 2 C s
Vector 132 Occ=0.000000D+00 E= 6.684891D-01
MO Center= -4.0D-01, -6.5D-02, 8.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.616573 4 Si s 196 -9.640070 7 C s
93 -5.779286 4 Si s 14 -5.298591 1 C s
39 3.574513 2 C s 134 3.329267 5 C s
163 3.293170 6 C s 199 -2.886472 7 C pz
108 -2.597057 4 Si pz 167 -2.474194 6 C s
Vector 133 Occ=0.000000D+00 E= 6.922872D-01
MO Center= 9.0D-01, 1.1D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.755823 5 C s 167 -9.429259 6 C s
169 -3.072453 6 C py 141 -2.982033 5 C pz
163 -2.891065 6 C s 134 2.845235 5 C s
264 -2.815846 13 H s 294 2.731163 16 H s
111 -2.344553 4 Si py 325 2.312447 19 H s
Vector 134 Occ=0.000000D+00 E= 7.067844D-01
MO Center= 1.2D+00, 1.1D-02, -9.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.501353 6 C s 107 2.315445 4 Si py
108 1.919976 4 Si pz 111 -1.623738 4 Si py
164 -1.536524 6 C px 135 1.456981 5 C px
112 -1.342377 4 Si pz 138 1.190514 5 C s
136 -1.165516 5 C py 109 1.075135 4 Si s
Vector 135 Occ=0.000000D+00 E= 7.091581D-01
MO Center= 8.3D-01, 3.5D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.858805 1 C s 196 -10.249030 7 C s
109 -9.362921 4 Si s 44 7.901540 2 C px
112 -7.176163 4 Si pz 111 5.982472 4 Si py
39 -5.485434 2 C s 72 4.607607 3 O s
108 -4.415954 4 Si pz 93 -3.863105 4 Si s
Vector 136 Occ=0.000000D+00 E= 7.148481D-01
MO Center= 1.2D+00, 1.8D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.788297 4 Si s 138 -15.871544 5 C s
167 -15.903174 6 C s 196 -10.393084 7 C s
43 9.475399 2 C s 14 -6.893647 1 C s
110 5.061034 4 Si px 264 3.448145 13 H s
274 3.450010 14 H s 314 3.464374 18 H s
Vector 137 Occ=0.000000D+00 E= 7.320047D-01
MO Center= -6.8D-01, -9.4D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.816975 2 C s 109 -17.111261 4 Si s
14 -14.059992 1 C s 112 -10.159912 4 Si pz
196 -8.929745 7 C s 138 8.418977 5 C s
111 8.376017 4 Si py 167 8.370044 6 C s
39 -7.508761 2 C s 10 6.387513 1 C s
Vector 138 Occ=0.000000D+00 E= 7.374055D-01
MO Center= -9.1D-01, -1.6D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.626614 2 C s 196 -13.150923 7 C s
10 -10.596470 1 C s 43 -7.834972 2 C s
14 7.303529 1 C s 72 -5.929641 3 O s
109 4.909836 4 Si s 40 -4.181088 2 C px
93 4.044419 4 Si s 35 -3.734951 2 C s
Vector 139 Occ=0.000000D+00 E= 7.673987D-01
MO Center= 5.9D-01, -2.1D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.142622 5 C s 167 -8.967053 6 C s
163 5.223861 6 C s 134 -5.191890 5 C s
284 -2.068548 15 H s 130 1.948585 5 C s
159 -1.937195 6 C s 304 1.897672 17 H s
274 -1.619605 14 H s 314 1.558394 18 H s
Vector 140 Occ=0.000000D+00 E= 7.707090D-01
MO Center= 2.9D-01, 2.0D-01, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -14.500802 4 Si s 72 14.403717 3 O s
196 -13.513586 7 C s 10 11.315220 1 C s
109 11.255066 4 Si s 39 -10.929512 2 C s
106 7.307562 4 Si px 14 -5.908119 1 C s
73 5.833504 3 O px 192 4.835443 7 C s
Vector 141 Occ=0.000000D+00 E= 7.801095D-01
MO Center= 3.8D-01, -2.0D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.196056 6 C s 138 8.085454 5 C s
111 -3.077212 4 Si py 112 -2.435050 4 Si pz
314 1.701405 18 H s 274 -1.680060 14 H s
294 1.581890 16 H s 264 -1.570112 13 H s
107 1.495414 4 Si py 304 1.398063 17 H s
Vector 142 Occ=0.000000D+00 E= 8.170777D-01
MO Center= -4.8D-01, 1.6D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.433962 4 Si s 167 11.651658 6 C s
138 10.880730 5 C s 109 -10.449252 4 Si s
14 9.110818 1 C s 43 -8.473566 2 C s
196 -8.129124 7 C s 73 -7.941647 3 O px
10 -6.669217 1 C s 106 -5.472841 4 Si px
Vector 143 Occ=0.000000D+00 E= 8.261988D-01
MO Center= -9.5D-01, -4.3D-01, 5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.898316 5 C s 167 -6.905034 6 C s
264 -2.001422 13 H s 111 -1.990320 4 Si py
112 -1.950699 4 Si pz 294 1.885081 16 H s
284 -1.648965 15 H s 304 1.610667 17 H s
141 -1.415210 5 C pz 169 -1.383689 6 C py
Vector 144 Occ=0.000000D+00 E= 8.416871D-01
MO Center= 5.3D-01, 1.6D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.298861 2 C s 43 12.373048 2 C s
72 -11.576049 3 O s 14 -8.788374 1 C s
35 -5.840999 2 C s 10 -5.792622 1 C s
196 -4.379270 7 C s 109 -4.215564 4 Si s
75 -4.059138 3 O pz 138 3.979834 5 C s
Vector 145 Occ=0.000000D+00 E= 8.512532D-01
MO Center= -8.0D-01, -6.5D-02, 8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.311636 5 C s 167 -4.053999 6 C s
107 -2.347409 4 Si py 108 -1.879152 4 Si pz
194 0.848285 7 C py 264 -0.733837 13 H s
195 0.728253 7 C pz 294 0.698635 16 H s
169 -0.665656 6 C py 141 -0.642255 5 C pz
Vector 146 Occ=0.000000D+00 E= 8.659024D-01
MO Center= 9.4D-01, 1.2D+00, -1.2D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.171425 4 Si py 138 -1.058116 5 C s
43 0.996239 2 C s 339 -0.613712 20 H px
109 -0.582479 4 Si s 329 0.553109 19 H px
254 -0.543736 12 H s 10 0.534581 1 C s
350 -0.490275 21 H py 45 0.444716 2 C py
Vector 147 Occ=0.000000D+00 E= 8.693367D-01
MO Center= 7.5D-01, -1.4D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.337671 4 Si pz 43 -2.991905 2 C s
196 -2.590919 7 C s 167 2.495583 6 C s
10 -2.406335 1 C s 107 -2.403670 4 Si py
138 2.168043 5 C s 39 2.106646 2 C s
93 -1.941857 4 Si s 109 1.851354 4 Si s
Vector 148 Occ=0.000000D+00 E= 8.997789D-01
MO Center= 2.5D-01, -6.7D-02, 8.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.280654 4 Si py 138 1.250321 5 C s
112 -1.238225 4 Si pz 45 1.208964 2 C py
244 1.176498 11 H s 167 -1.056818 6 C s
254 -1.025859 12 H s 245 0.996906 11 H s
46 0.934448 2 C pz 108 0.895293 4 Si pz
Vector 149 Occ=0.000000D+00 E= 9.049126D-01
MO Center= 4.0D-01, 8.6D-02, -5.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.201952 4 Si px 72 3.761058 3 O s
109 -3.482287 4 Si s 14 3.090343 1 C s
39 -3.070466 2 C s 196 2.306594 7 C s
110 -1.877545 4 Si px 44 1.751100 2 C px
193 -1.252077 7 C px 107 1.189591 4 Si py
Vector 150 Occ=0.000000D+00 E= 9.129433D-01
MO Center= -6.4D-01, -1.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.249751 4 Si py 108 2.779444 4 Si pz
134 -1.991341 5 C s 163 1.913035 6 C s
138 -1.576075 5 C s 167 1.574887 6 C s
74 -1.399554 3 O py 45 1.225864 2 C py
75 -1.215702 3 O pz 194 -1.003890 7 C py
Vector 151 Occ=0.000000D+00 E= 9.452358D-01
MO Center= 7.1D-01, -2.9D-01, 3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.092267 7 C s 72 -6.825966 3 O s
39 6.780776 2 C s 109 -6.483195 4 Si s
167 4.687958 6 C s 138 4.657196 5 C s
93 4.596549 4 Si s 108 -4.499290 4 Si pz
107 3.726082 4 Si py 192 -3.354069 7 C s
Vector 152 Occ=0.000000D+00 E= 9.560384D-01
MO Center= -1.5D+00, -4.8D-01, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.786040 4 Si s 39 5.820885 2 C s
109 5.051243 4 Si s 138 -4.793878 5 C s
167 -4.692918 6 C s 72 -3.492288 3 O s
43 3.278595 2 C s 14 -3.160636 1 C s
10 -3.124248 1 C s 134 -2.804777 5 C s
Vector 153 Occ=0.000000D+00 E= 1.026967D+00
MO Center= -7.5D-01, -7.6D-02, 6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.013409 4 Si s 43 -9.246645 2 C s
93 5.994881 4 Si s 72 5.348985 3 O s
167 -4.954439 6 C s 138 -4.864988 5 C s
39 -4.707008 2 C s 68 -2.793515 3 O s
44 -2.708551 2 C px 196 -2.678195 7 C s
Vector 154 Occ=0.000000D+00 E= 1.029400D+00
MO Center= -1.3D+00, -3.6D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.665239 5 C s 163 -3.542189 6 C s
45 1.366341 2 C py 233 -1.306611 10 H s
223 1.277361 9 H s 130 -1.239233 5 C s
159 1.201853 6 C s 243 -1.199660 11 H s
12 1.192064 1 C py 46 1.168814 2 C pz
Vector 155 Occ=0.000000D+00 E= 1.042048D+00
MO Center= -1.2D+00, -6.8D-01, 7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.395126 2 C py 163 2.878983 6 C s
42 2.615588 2 C pz 134 -2.572787 5 C s
254 -1.777670 12 H s 107 1.730559 4 Si py
244 1.698021 11 H s 12 -1.445012 1 C py
74 -1.143833 3 O py 108 1.140422 4 Si pz
Vector 156 Occ=0.000000D+00 E= 1.046838D+00
MO Center= 1.2D-01, -1.4D-02, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.629407 2 C s 192 -4.044316 7 C s
72 -3.413331 3 O s 68 -3.182207 3 O s
14 3.131809 1 C s 134 2.924350 5 C s
163 2.865325 6 C s 108 -2.663956 4 Si pz
196 -2.244723 7 C s 107 2.077863 4 Si py
Vector 157 Occ=0.000000D+00 E= 1.072388D+00
MO Center= 4.0D-01, 4.6D-02, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.578154 5 C s 167 -3.544160 6 C s
107 -2.753834 4 Si py 163 -2.428224 6 C s
108 -2.280789 4 Si pz 134 2.233131 5 C s
45 -1.662504 2 C py 46 -1.345929 2 C pz
135 -1.284946 5 C px 164 1.229083 6 C px
Vector 158 Occ=0.000000D+00 E= 1.085788D+00
MO Center= 3.6D-01, -6.4D-03, 2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.540247 4 Si px 72 4.050150 3 O s
39 -3.971150 2 C s 110 -3.936824 4 Si px
68 3.124767 3 O s 192 -2.701505 7 C s
14 -2.595716 1 C s 112 2.078991 4 Si pz
111 -1.873329 4 Si py 93 1.576070 4 Si s
Vector 159 Occ=0.000000D+00 E= 1.092035D+00
MO Center= 9.0D-01, 3.4D-01, -3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -1.960784 7 C py 166 1.940514 6 C pz
136 1.877549 5 C py 325 -1.798523 19 H s
335 1.803363 20 H s 170 -1.710768 6 C pz
295 1.713973 16 H s 333 -1.679190 20 H s
198 1.648822 7 C py 323 1.655855 19 H s
Vector 160 Occ=0.000000D+00 E= 1.095942D+00
MO Center= -1.1D+00, -8.2D-02, 6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.387366 4 Si s 109 8.090844 4 Si s
196 -4.040892 7 C s 68 -3.153249 3 O s
39 2.891112 2 C s 122 -2.601722 4 Si dyy
124 -2.584057 4 Si dzz 119 -2.410596 4 Si dxx
138 -2.254802 5 C s 14 -2.232279 1 C s
Vector 161 Occ=0.000000D+00 E= 1.103490D+00
MO Center= 2.8D-01, 4.2D-03, -4.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.623449 1 C s 43 -8.124470 2 C s
72 4.854460 3 O s 44 3.565848 2 C px
109 3.177337 4 Si s 68 -2.857157 3 O s
106 2.511904 4 Si px 108 -2.416221 4 Si pz
15 2.231210 1 C px 107 2.012681 4 Si py
Vector 162 Occ=0.000000D+00 E= 1.118351D+00
MO Center= -7.3D-01, -2.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.921590 4 Si s 93 6.292609 4 Si s
196 -5.414891 7 C s 110 4.607920 4 Si px
167 -3.851476 6 C s 138 -3.602530 5 C s
122 -2.548366 4 Si dyy 124 -2.413913 4 Si dzz
119 -2.087568 4 Si dxx 68 1.990797 3 O s
Vector 163 Occ=0.000000D+00 E= 1.122012D+00
MO Center= 1.1D+00, 4.4D-01, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.753551 5 C s 163 -2.583819 6 C s
194 -1.261908 7 C py 138 -1.149434 5 C s
159 1.121542 6 C s 130 -1.114192 5 C s
136 -1.057138 5 C py 195 -1.012966 7 C pz
166 -1.002172 6 C pz 182 0.948496 6 C dzz
Vector 164 Occ=0.000000D+00 E= 1.136863D+00
MO Center= 7.6D-03, -4.9D-02, 7.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.436234 4 Si s 93 4.817261 4 Si s
163 3.017163 6 C s 134 2.965536 5 C s
106 -2.831952 4 Si px 43 -2.749326 2 C s
72 -2.381383 3 O s 110 2.338420 4 Si px
138 -2.205084 5 C s 167 -2.182741 6 C s
Vector 165 Occ=0.000000D+00 E= 1.145871D+00
MO Center= -4.1D-01, -1.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.732463 2 C s 109 -7.563945 4 Si s
192 -5.228663 7 C s 43 4.605322 2 C s
72 -4.627279 3 O s 35 -4.025989 2 C s
138 3.710596 5 C s 167 3.570708 6 C s
40 3.471062 2 C px 108 -3.432876 4 Si pz
Vector 166 Occ=0.000000D+00 E= 1.146434D+00
MO Center= -6.7D-01, -3.8D-01, 4.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.013868 1 C py 135 -1.717651 5 C px
164 1.694035 6 C px 13 1.492841 1 C pz
45 1.466207 2 C py 285 -1.295017 15 H s
283 1.224287 15 H s 305 1.199679 17 H s
41 -1.158431 2 C py 303 -1.163787 17 H s
Vector 167 Occ=0.000000D+00 E= 1.163374D+00
MO Center= -8.3D-01, -3.7D-01, 4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.982789 1 C py 104 1.755990 4 Si py
13 1.590313 1 C pz 105 1.481599 4 Si pz
54 1.233170 2 C dxy 41 -1.223796 2 C py
137 1.183689 5 C pz 223 1.171101 9 H s
233 -1.171159 10 H s 165 1.160186 6 C py
Vector 168 Occ=0.000000D+00 E= 1.171671D+00
MO Center= 1.1D-01, 2.8D-01, -3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.452644 4 Si s 43 7.059899 2 C s
93 7.037357 4 Si s 14 -5.422616 1 C s
72 -5.159817 3 O s 68 3.972429 3 O s
110 2.162946 4 Si px 92 -2.111026 4 Si s
138 -2.071577 5 C s 10 2.056221 1 C s
Vector 169 Occ=0.000000D+00 E= 1.176605D+00
MO Center= 4.8D-01, 9.7D-02, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.851780 5 C s 163 -3.634943 6 C s
107 -2.494452 4 Si py 138 2.324576 5 C s
167 -2.252474 6 C s 108 -2.178757 4 Si pz
137 -1.587370 5 C pz 165 -1.408578 6 C py
182 1.291861 6 C dzz 151 -1.221826 5 C dyy
Vector 170 Occ=0.000000D+00 E= 1.178841D+00
MO Center= -2.7D-01, 6.5D-02, -1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.841565 4 Si s 14 -10.584146 1 C s
109 10.013021 4 Si s 72 -7.652269 3 O s
44 -5.392847 2 C px 73 -4.949753 3 O px
39 -4.847711 2 C s 68 4.213140 3 O s
106 -3.960069 4 Si px 196 3.603543 7 C s
Vector 171 Occ=0.000000D+00 E= 1.196339D+00
MO Center= 9.6D-01, -1.8D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.121384 5 C s 163 -4.955940 6 C s
111 2.679175 4 Si py 165 -2.401151 6 C py
104 -2.348216 4 Si py 137 -2.315511 5 C pz
112 2.032949 4 Si pz 105 -1.986180 4 Si pz
152 1.626962 5 C dyz 141 1.559821 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.202572D+00
MO Center= 1.0D+00, 2.8D-01, -3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.088504 4 Si s 39 4.956146 2 C s
72 -3.846147 3 O s 43 3.375830 2 C s
93 2.857425 4 Si s 192 2.284902 7 C s
10 -2.103334 1 C s 108 2.045261 4 Si pz
14 -1.671221 1 C s 107 -1.605629 4 Si py
Vector 173 Occ=0.000000D+00 E= 1.209145D+00
MO Center= 9.4D-01, -1.2D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -2.726342 6 C s 167 2.633667 6 C s
134 2.535677 5 C s 138 -2.218552 5 C s
111 1.336066 4 Si py 112 1.301790 4 Si pz
165 -1.285692 6 C py 274 1.245229 14 H s
314 -1.214516 18 H s 168 -1.147771 6 C px
Vector 174 Occ=0.000000D+00 E= 1.216749D+00
MO Center= 2.3D-01, 5.0D-01, -6.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.087509 4 Si s 72 -12.411336 3 O s
106 -5.877311 4 Si px 109 5.197829 4 Si s
112 -4.832415 4 Si pz 43 4.807795 2 C s
73 -4.600613 3 O px 110 4.422699 4 Si px
111 4.237354 4 Si py 196 -4.238343 7 C s
Vector 175 Occ=0.000000D+00 E= 1.222388D+00
MO Center= 6.0D-01, 3.7D-02, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.098382 5 C s 163 2.105455 6 C s
107 2.081067 4 Si py 108 1.315610 4 Si pz
177 -1.060097 6 C dxx 148 1.016549 5 C dxx
109 -0.974887 4 Si s 284 0.901531 15 H s
304 -0.897370 17 H s 112 -0.887007 4 Si pz
Vector 176 Occ=0.000000D+00 E= 1.229514D+00
MO Center= 9.2D-01, 4.4D-02, 1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.297355 4 Si s 93 7.560142 4 Si s
14 -7.011561 1 C s 72 -6.172785 3 O s
39 4.187880 2 C s 43 4.139301 2 C s
112 4.064698 4 Si pz 138 -3.780111 5 C s
192 -3.699353 7 C s 167 -3.662975 6 C s
Vector 177 Occ=0.000000D+00 E= 1.251059D+00
MO Center= -1.1D+00, -2.1D-01, 2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.941806 2 C s 14 11.232961 1 C s
10 5.369749 1 C s 39 -4.315219 2 C s
44 4.149897 2 C px 68 3.984783 3 O s
109 2.411788 4 Si s 93 2.304342 4 Si s
15 1.873926 1 C px 42 1.762650 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.257498D+00
MO Center= -5.6D-01, -1.5D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.628521 4 Si py 112 2.173603 4 Si pz
315 1.271341 18 H s 275 -1.261730 14 H s
70 1.218445 3 O py 74 -1.112229 3 O py
134 1.013561 5 C s 163 -1.000703 6 C s
71 0.959663 3 O pz 75 -0.890078 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.262454D+00
MO Center= 2.5D-01, 1.7D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.756469 3 O s 192 4.726261 7 C s
10 4.332247 1 C s 43 3.858461 2 C s
109 3.356252 4 Si s 167 -3.368778 6 C s
138 -3.314080 5 C s 72 -3.250437 3 O s
108 2.694298 4 Si pz 107 -2.218337 4 Si py
Vector 180 Occ=0.000000D+00 E= 1.296034D+00
MO Center= -5.6D-01, -1.5D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.016620 2 C s 39 7.802290 2 C s
196 -7.104788 7 C s 72 -6.585241 3 O s
10 -6.186057 1 C s 14 -6.063834 1 C s
109 -5.293066 4 Si s 134 4.202534 5 C s
163 3.828956 6 C s 192 -3.258366 7 C s
Vector 181 Occ=0.000000D+00 E= 1.306344D+00
MO Center= -1.2D-01, -3.1D-01, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.086979 6 C s 134 6.632991 5 C s
104 -3.816919 4 Si py 165 -3.678992 6 C py
137 -3.300826 5 C pz 255 3.145960 12 H s
245 -3.074449 11 H s 105 -3.040271 4 Si pz
265 -2.441630 13 H s 295 2.400932 16 H s
Vector 182 Occ=0.000000D+00 E= 1.313130D+00
MO Center= 4.4D-01, 6.4D-01, -7.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 13.730880 7 C s 163 -6.688142 6 C s
134 -6.529744 5 C s 72 5.398903 3 O s
93 -5.127482 4 Si s 112 -4.560247 4 Si pz
195 4.534534 7 C pz 105 4.316985 4 Si pz
123 3.765337 4 Si dyz 194 -3.717986 7 C py
Vector 183 Occ=0.000000D+00 E= 1.340934D+00
MO Center= -2.9D-01, -2.5D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.239616 6 C s 134 -3.613573 5 C s
93 -2.367419 4 Si s 10 2.187961 1 C s
104 2.093462 4 Si py 167 1.833308 6 C s
165 1.811671 6 C py 178 -1.545699 6 C dxy
192 -1.501758 7 C s 137 1.456964 5 C pz
Vector 184 Occ=0.000000D+00 E= 1.341226D+00
MO Center= -1.4D+00, -1.9D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.888676 4 Si s 10 -7.029609 1 C s
192 5.376152 7 C s 109 4.456088 4 Si s
11 -4.160924 1 C px 43 3.787158 2 C s
138 -3.332124 5 C s 110 3.230016 4 Si px
72 -3.201810 3 O s 14 -2.829991 1 C s
Vector 185 Occ=0.000000D+00 E= 1.365247D+00
MO Center= 8.2D-01, -1.4D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.897317 5 C s 163 -5.433301 6 C s
138 4.498076 5 C s 107 -2.711385 4 Si py
167 -2.648154 6 C s 108 -2.093575 4 Si pz
137 -1.829599 5 C pz 109 -1.817393 4 Si s
165 -1.822143 6 C py 130 -1.713884 5 C s
Vector 186 Occ=0.000000D+00 E= 1.367746D+00
MO Center= -8.3D-01, 1.2D-02, 1.8D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.010576 4 Si s 93 6.314027 4 Si s
167 -5.896338 6 C s 14 -5.609455 1 C s
10 5.088906 1 C s 138 -4.706623 5 C s
39 -3.940663 2 C s 192 -3.752548 7 C s
112 3.449473 4 Si pz 40 3.155615 2 C px
Vector 187 Occ=0.000000D+00 E= 1.395681D+00
MO Center= -1.1D-01, 3.2D-01, -4.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.091103 1 C s 93 7.912594 4 Si s
109 -7.322365 4 Si s 192 -6.045960 7 C s
72 -4.869727 3 O s 138 4.534190 5 C s
167 3.256907 6 C s 196 -3.106881 7 C s
6 -2.849568 1 C s 69 2.484090 3 O px
Vector 188 Occ=0.000000D+00 E= 1.396100D+00
MO Center= -5.9D-01, -3.5D-01, 7.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.666123 6 C s 10 2.767117 1 C s
109 -2.251404 4 Si s 93 1.962722 4 Si s
192 -1.815156 7 C s 254 1.811935 12 H s
134 -1.766603 5 C s 244 -1.674935 11 H s
136 1.323256 5 C py 166 1.285436 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.402918D+00
MO Center= 2.5D-01, -1.8D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.283156 4 Si s 72 -8.618038 3 O s
39 7.542634 2 C s 134 -4.430835 5 C s
163 -4.432385 6 C s 192 -3.570705 7 C s
40 -3.388116 2 C px 68 3.370843 3 O s
73 -3.134209 3 O px 196 3.140691 7 C s
Vector 190 Occ=0.000000D+00 E= 1.417727D+00
MO Center= -3.7D-01, -2.8D-02, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.134389 4 Si s 10 -7.770809 1 C s
163 -5.975352 6 C s 134 -5.935399 5 C s
192 -5.372442 7 C s 39 -5.316036 2 C s
6 4.965672 1 C s 44 -3.790356 2 C px
14 -3.724802 1 C s 24 3.581634 1 C dxx
Vector 191 Occ=0.000000D+00 E= 1.423710D+00
MO Center= 6.8D-01, 5.3D-01, -6.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.263884 5 C s 167 -4.000476 6 C s
107 -2.909426 4 Si py 134 2.546755 5 C s
108 -2.387788 4 Si pz 163 -2.291629 6 C s
207 2.090269 7 C dxy 333 -1.972024 20 H s
323 1.841012 19 H s 194 -1.680176 7 C py
Vector 192 Occ=0.000000D+00 E= 1.429170D+00
MO Center= 5.4D-01, 3.4D-01, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.851052 4 Si s 192 -4.437435 7 C s
163 -3.785554 6 C s 109 3.690630 4 Si s
134 -3.685639 5 C s 10 -3.109204 1 C s
167 -2.790965 6 C s 106 2.764080 4 Si px
193 2.602226 7 C px 138 -2.460856 5 C s
Vector 193 Occ=0.000000D+00 E= 1.439338D+00
MO Center= 1.0D+00, -2.4D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.827848 4 Si s 43 -6.634545 2 C s
138 -4.856839 5 C s 167 -4.718414 6 C s
93 -4.555304 4 Si s 196 3.923345 7 C s
112 3.484877 4 Si pz 111 -2.814977 4 Si py
72 2.732603 3 O s 179 -2.234461 6 C dxz
Vector 194 Occ=0.000000D+00 E= 1.440063D+00
MO Center= 4.2D-01, -3.3D-02, 6.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.930688 5 C s 163 -3.915506 6 C s
138 2.963441 5 C s 167 -2.859054 6 C s
136 -2.225787 5 C py 166 -2.126713 6 C pz
151 -1.587604 5 C dyy 313 -1.558480 18 H s
159 1.548215 6 C s 130 -1.517831 5 C s
Vector 195 Occ=0.000000D+00 E= 1.449399D+00
MO Center= 4.5D-01, -1.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.280592 7 C s 93 4.240169 4 Si s
167 -3.431224 6 C s 43 3.033393 2 C s
138 -2.888767 5 C s 39 -2.579251 2 C s
72 -2.528771 3 O s 10 -2.386467 1 C s
193 2.316281 7 C px 344 -2.152143 21 H s
Vector 196 Occ=0.000000D+00 E= 1.450486D+00
MO Center= 3.0D-01, 3.0D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.800870 5 C s 167 -2.231520 6 C s
134 2.202269 5 C s 333 -1.961386 20 H s
194 -1.897013 7 C py 163 -1.815698 6 C s
263 1.801849 13 H s 233 1.729602 10 H s
323 1.706674 19 H s 334 -1.711408 20 H s
Vector 197 Occ=0.000000D+00 E= 1.460031D+00
MO Center= -6.5D-01, -2.9D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.629062 9 H s 233 -2.549654 10 H s
134 -2.214988 5 C s 163 2.145006 6 C s
41 1.911572 2 C py 164 -1.858305 6 C px
135 1.791866 5 C px 253 -1.795255 12 H s
243 1.778049 11 H s 303 1.713252 17 H s
Vector 198 Occ=0.000000D+00 E= 1.464029D+00
MO Center= 8.6D-02, -2.2D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.000714 5 C px 164 -2.008732 6 C px
273 1.965838 14 H s 313 -1.949326 18 H s
233 1.637864 10 H s 274 1.557024 14 H s
314 -1.537663 18 H s 167 1.487370 6 C s
223 -1.434808 9 H s 280 -1.388837 14 H py
Vector 199 Occ=0.000000D+00 E= 1.468606D+00
MO Center= -1.7D+00, -6.2D-01, 7.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.594011 2 C s 10 6.540228 1 C s
192 4.282049 7 C s 43 -3.161518 2 C s
109 -2.705850 4 Si s 213 -2.442241 8 H s
13 2.345886 1 C pz 214 -2.309614 8 H s
40 2.253758 2 C px 223 1.995304 9 H s
Vector 200 Occ=0.000000D+00 E= 1.476268D+00
MO Center= 1.2D-01, -2.7D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.235080 11 H s 41 2.220388 2 C py
253 -2.224198 12 H s 42 1.802567 2 C pz
303 -1.751373 17 H s 283 1.737567 15 H s
177 1.693250 6 C dxx 244 1.665138 11 H s
148 -1.629905 5 C dxx 254 -1.582458 12 H s
Vector 201 Occ=0.000000D+00 E= 1.484195D+00
MO Center= -8.5D-01, -3.0D-01, 3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.579371 2 C s 109 4.916019 4 Si s
134 4.393891 5 C s 163 4.205673 6 C s
196 -3.466194 7 C s 138 -2.586267 5 C s
167 -2.598572 6 C s 39 -2.379612 2 C s
40 2.287948 2 C px 10 -2.112084 1 C s
Vector 202 Occ=0.000000D+00 E= 1.508561D+00
MO Center= -9.0D-01, -4.5D-01, 5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -12.608697 4 Si s 39 11.478531 2 C s
43 8.296698 2 C s 167 2.908855 6 C s
192 2.890334 7 C s 112 -2.861063 4 Si pz
138 2.845459 5 C s 254 -2.623713 12 H s
244 -2.571993 11 H s 111 2.314174 4 Si py
Vector 203 Occ=0.000000D+00 E= 1.515241D+00
MO Center= 6.8D-01, -6.0D-02, 2.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.528695 6 C s 134 10.995103 5 C s
159 3.395111 6 C s 130 -3.226272 5 C s
177 2.939074 6 C dxx 182 2.885874 6 C dzz
148 -2.772025 5 C dxx 151 -2.729919 5 C dyy
138 2.596738 5 C s 104 -2.424994 4 Si py
Vector 204 Occ=0.000000D+00 E= 1.523008D+00
MO Center= 5.4D-01, 1.9D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.112424 4 Si s 72 -9.433365 3 O s
106 -4.978766 4 Si px 109 4.375045 4 Si s
192 -4.207593 7 C s 73 -3.920762 3 O px
14 -3.145679 1 C s 103 -2.779106 4 Si px
6 -2.612456 1 C s 138 -2.505830 5 C s
Vector 205 Occ=0.000000D+00 E= 1.547683D+00
MO Center= -7.0D-02, -1.0D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.975032 2 C s 109 -14.748205 4 Si s
93 10.799977 4 Si s 14 -9.995611 1 C s
72 -8.118195 3 O s 134 -8.049671 5 C s
39 7.720603 2 C s 163 -7.458733 6 C s
192 -6.137478 7 C s 167 4.711556 6 C s
Vector 206 Occ=0.000000D+00 E= 1.554255D+00
MO Center= -7.5D-01, -2.4D-01, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.917606 4 Si s 39 -15.714733 2 C s
192 12.355230 7 C s 10 9.962152 1 C s
167 -9.022835 6 C s 138 -8.944874 5 C s
43 -8.208151 2 C s 72 7.590534 3 O s
93 -7.624537 4 Si s 14 6.390332 1 C s
Vector 207 Occ=0.000000D+00 E= 1.577763D+00
MO Center= -5.8D-01, -1.9D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.661012 6 C s 134 3.482869 5 C s
243 2.385533 11 H s 253 -2.335154 12 H s
54 2.196740 2 C dxy 25 2.185811 1 C dxy
138 1.734810 5 C s 26 1.723718 1 C dxz
41 1.673144 2 C py 55 1.675309 2 C dxz
Vector 208 Occ=0.000000D+00 E= 1.585869D+00
MO Center= -2.4D-01, 6.4D-02, -7.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.508390 4 Si s 93 -14.648804 4 Si s
134 12.165960 5 C s 163 12.179494 6 C s
192 11.747722 7 C s 138 -7.368202 5 C s
167 -7.308515 6 C s 39 -6.233358 2 C s
43 -5.594976 2 C s 130 -5.012875 5 C s
Vector 209 Occ=0.000000D+00 E= 1.594606D+00
MO Center= 3.0D-01, 2.8D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.951996 4 Si s 192 9.681294 7 C s
134 -9.444385 5 C s 163 -9.282691 6 C s
10 -6.509350 1 C s 196 5.243400 7 C s
72 -4.088159 3 O s 109 -3.719944 4 Si s
68 3.692296 3 O s 40 -3.334357 2 C px
Vector 210 Occ=0.000000D+00 E= 1.612322D+00
MO Center= -2.0D+00, -4.7D-01, 5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.051023 2 C s 14 7.394344 1 C s
163 6.855396 6 C s 134 6.776785 5 C s
10 6.267728 1 C s 43 6.224617 2 C s
109 -5.484042 4 Si s 93 -4.646403 4 Si s
72 -3.896704 3 O s 254 -3.530474 12 H s
Vector 211 Occ=0.000000D+00 E= 1.626788D+00
MO Center= 2.0D-01, 2.1D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.905813 7 C s 39 -9.635576 2 C s
112 6.938929 4 Si pz 163 -5.809254 6 C s
111 -5.726097 4 Si py 134 -5.685075 5 C s
167 -5.113028 6 C s 138 -4.969915 5 C s
35 4.492843 2 C s 72 4.512355 3 O s
Vector 212 Occ=0.000000D+00 E= 1.634221D+00
MO Center= 9.3D-01, -2.7D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.341959 5 C s 167 -9.013747 6 C s
134 5.179566 5 C s 163 -4.906838 6 C s
264 -2.767215 13 H s 284 -2.727448 15 H s
294 2.714695 16 H s 304 2.688899 17 H s
274 -2.599082 14 H s 314 2.551252 18 H s
Vector 213 Occ=0.000000D+00 E= 1.660128D+00
MO Center= -3.7D-01, -4.5D-01, 5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.126809 2 C s 109 18.206040 4 Si s
167 -9.704913 6 C s 10 -9.542233 1 C s
138 -9.525238 5 C s 35 -8.885894 2 C s
56 -5.973695 2 C dyy 58 -5.729498 2 C dzz
53 -5.011238 2 C dxx 72 -4.958566 3 O s
Vector 214 Occ=0.000000D+00 E= 1.679023D+00
MO Center= 4.4D-01, -4.6D-02, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.974880 4 Si s 39 11.512048 2 C s
138 7.993939 5 C s 167 7.450951 6 C s
72 -6.170109 3 O s 134 -6.192238 5 C s
10 -5.720942 1 C s 109 -5.694228 4 Si s
163 -5.455710 6 C s 130 4.838906 5 C s
Vector 215 Occ=0.000000D+00 E= 1.682683D+00
MO Center= 5.7D-01, 6.5D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.151456 7 C s 93 11.831192 4 Si s
72 -7.464677 3 O s 188 5.408156 7 C s
39 5.093013 2 C s 14 -4.579845 1 C s
112 4.255282 4 Si pz 167 -3.817001 6 C s
111 -3.663177 4 Si py 192 -3.466598 7 C s
Vector 216 Occ=0.000000D+00 E= 1.686552D+00
MO Center= 9.2D-01, -1.3D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.443873 6 C s 134 7.937011 5 C s
159 6.803853 6 C s 167 6.750819 6 C s
130 -6.430278 5 C s 138 -6.436625 5 C s
177 4.360431 6 C dxx 182 4.346537 6 C dzz
153 -4.201312 5 C dzz 148 -4.178267 5 C dxx
Vector 217 Occ=0.000000D+00 E= 1.749298D+00
MO Center= 4.0D-01, 6.0D-02, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.720959 4 Si s 72 -6.595742 3 O s
68 5.318459 3 O s 106 -4.992394 4 Si px
192 4.507600 7 C s 39 -4.313789 2 C s
73 -4.084102 3 O px 103 3.879957 4 Si px
138 3.075054 5 C s 167 2.791784 6 C s
Vector 218 Occ=0.000000D+00 E= 1.764993D+00
MO Center= -4.5D-01, 1.8D-02, -3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.642937 1 C s 39 8.861143 2 C s
93 8.494027 4 Si s 72 -7.055709 3 O s
10 -6.963219 1 C s 109 -5.503089 4 Si s
192 -5.492599 7 C s 43 -5.116850 2 C s
44 4.521129 2 C px 106 -3.688267 4 Si px
Vector 219 Occ=0.000000D+00 E= 1.878514D+00
MO Center= 4.2D-01, 1.7D-01, -2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.101509 2 C s 68 -7.586413 3 O s
93 7.284597 4 Si s 103 -6.084591 4 Si px
72 -4.843773 3 O s 69 -3.729673 3 O px
10 -3.606711 1 C s 192 -3.355949 7 C s
119 2.881723 4 Si dxx 109 -2.860403 4 Si s
Vector 220 Occ=0.000000D+00 E= 1.890262D+00
MO Center= -1.6D-01, 4.4D-02, -5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.573104 5 C s 163 -4.524952 6 C s
130 -2.123294 5 C s 159 2.104200 6 C s
148 -1.761821 5 C dxx 177 1.757217 6 C dxx
182 1.542801 6 C dzz 151 -1.509352 5 C dyy
153 -1.415258 5 C dzz 180 1.350505 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.979960D+00
MO Center= -2.4D-01, 1.1D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.154177 4 Si s 196 4.197591 7 C s
134 -3.336853 5 C s 109 3.217603 4 Si s
14 -3.146305 1 C s 163 -3.024673 6 C s
44 -2.482140 2 C px 39 -2.454983 2 C s
138 -2.390995 5 C s 192 2.396531 7 C s
Vector 222 Occ=0.000000D+00 E= 1.988893D+00
MO Center= 4.2D-01, 8.4D-02, -9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.509563 6 C s 134 3.320357 5 C s
104 -2.110735 4 Si py 120 -1.684667 4 Si dxy
105 -1.637890 4 Si pz 167 -1.387182 6 C s
138 1.301571 5 C s 124 -1.262167 4 Si dzz
121 -1.249108 4 Si dxz 122 1.152112 4 Si dyy
Vector 223 Occ=0.000000D+00 E= 2.089983D+00
MO Center= -1.4D-02, 6.3D-02, -8.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.401686 2 C s 93 -4.383910 4 Si s
68 -4.142216 3 O s 14 -3.192583 1 C s
123 2.988685 4 Si dyz 109 2.540877 4 Si s
10 2.204962 1 C s 71 -2.190213 3 O pz
192 1.780020 7 C s 70 1.766949 3 O py
Vector 224 Occ=0.000000D+00 E= 2.129819D+00
MO Center= -4.1D-01, 1.0D-02, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.976792 4 Si dxy 121 1.574800 4 Si dxz
130 -1.339897 5 C s 159 1.319270 6 C s
56 1.284716 2 C dyy 58 -1.237676 2 C dzz
54 1.146196 2 C dxy 153 -1.035849 5 C dzz
104 1.019456 4 Si py 243 -1.021503 11 H s
Vector 225 Occ=0.000000D+00 E= 2.170337D+00
MO Center= 5.0D-01, -1.0D-03, 8.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.669398 4 Si s 14 3.173152 1 C s
121 -2.912667 4 Si dxz 120 2.584309 4 Si dxy
43 -2.216698 2 C s 109 -1.735912 4 Si s
10 -1.593813 1 C s 40 -1.565351 2 C px
273 -1.442831 14 H s 313 -1.449289 18 H s
Vector 226 Occ=0.000000D+00 E= 2.183812D+00
MO Center= 2.2D-01, 1.1D-01, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.129018 4 Si dxy 121 2.065146 4 Si dxz
122 1.494043 4 Si dyy 124 -1.404953 4 Si dzz
70 1.063695 3 O py 177 -0.969600 6 C dxx
148 0.927935 5 C dxx 283 -0.906754 15 H s
71 0.902075 3 O pz 303 0.888952 17 H s
Vector 227 Occ=0.000000D+00 E= 2.281311D+00
MO Center= -8.1D-01, -1.7D-03, -2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.418517 3 O s 43 -4.005539 2 C s
39 -3.134684 2 C s 196 2.289978 7 C s
93 2.176771 4 Si s 42 1.786524 2 C pz
40 -1.764555 2 C px 64 -1.656331 3 O s
71 1.598772 3 O pz 86 -1.577521 3 O dyz
Vector 228 Occ=0.000000D+00 E= 2.511635D+00
MO Center= -4.7D-01, 9.0D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.949399 4 Si s 109 6.776212 4 Si s
72 6.408607 3 O s 43 -5.313342 2 C s
39 -4.262772 2 C s 92 3.347927 4 Si s
69 -3.155828 3 O px 14 2.965838 1 C s
68 -2.859862 3 O s 138 -2.752341 5 C s
Vector 229 Occ=0.000000D+00 E= 2.610300D+00
MO Center= 5.6D-01, -7.9D-02, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 1.565124 17 H s 283 -1.524773 15 H s
243 1.515592 11 H s 253 -1.515201 12 H s
45 -1.224640 2 C py 120 -1.204739 4 Si dxy
263 1.196218 13 H s 293 -1.180196 16 H s
333 1.144513 20 H s 305 -1.124519 17 H s
Vector 230 Occ=0.000000D+00 E= 2.617565D+00
MO Center= -1.6D+00, -3.4D-01, 3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.748153 5 C s 167 -4.207402 6 C s
223 2.287345 9 H s 233 -2.278230 10 H s
253 1.848349 12 H s 243 -1.813601 11 H s
12 1.514882 1 C py 41 -1.517612 2 C py
112 -1.471758 4 Si pz 111 -1.445844 4 Si py
Vector 231 Occ=0.000000D+00 E= 2.629468D+00
MO Center= 8.8D-01, 2.8D-01, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.434868 4 Si s 43 10.957985 2 C s
14 -6.298645 1 C s 167 4.996443 6 C s
138 4.492628 5 C s 112 -3.818417 4 Si pz
111 3.278106 4 Si py 39 3.141476 2 C s
196 -3.031988 7 C s 72 -2.834396 3 O s
Vector 232 Occ=0.000000D+00 E= 2.763434D+00
MO Center= 2.6D-01, 1.2D-05, 5.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.410785 4 Si s 109 6.414178 4 Si s
92 6.082136 4 Si s 39 5.395010 2 C s
72 -5.360073 3 O s 119 -4.377890 4 Si dxx
124 -4.295480 4 Si dzz 122 -4.187959 4 Si dyy
196 -3.538996 7 C s 43 3.257167 2 C s
Vector 233 Occ=0.000000D+00 E= 2.792285D+00
MO Center= -1.5D+00, -5.4D-01, 6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.779362 4 Si s 213 -4.141469 8 H s
39 -3.319253 2 C s 73 -3.174051 3 O px
134 -3.155570 5 C s 163 -3.130824 6 C s
196 2.613666 7 C s 10 -2.228756 1 C s
72 -2.164420 3 O s 92 2.168555 4 Si s
Vector 234 Occ=0.000000D+00 E= 2.829034D+00
MO Center= 1.2D+00, 4.1D-01, -4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.512164 14 H s 313 -2.519014 18 H s
163 -2.109109 6 C s 134 2.040575 5 C s
333 -1.952704 20 H s 323 1.914840 19 H s
130 -1.837877 5 C s 159 1.825353 6 C s
135 1.502844 5 C px 138 1.450548 5 C s
Vector 235 Occ=0.000000D+00 E= 2.835255D+00
MO Center= 3.4D-01, 8.8D-02, -7.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.642283 2 C s 109 3.415390 4 Si s
93 -2.932569 4 Si s 213 2.468412 8 H s
167 -1.980026 6 C s 323 1.963894 19 H s
333 1.928330 20 H s 138 -1.918490 5 C s
193 1.862912 7 C px 293 -1.737292 16 H s
Vector 236 Occ=0.000000D+00 E= 2.846088D+00
MO Center= 1.9D+00, 3.6D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.533825 2 C s 109 -3.711402 4 Si s
343 -3.282612 21 H s 93 3.178865 4 Si s
303 -3.101163 17 H s 283 -3.083148 15 H s
159 2.577719 6 C s 103 -2.539416 4 Si px
130 2.482354 5 C s 14 -2.380926 1 C s
Vector 237 Occ=0.000000D+00 E= 2.851785D+00
MO Center= 3.5D-01, 6.4D-02, -5.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.957019 18 H s 263 1.930368 13 H s
323 1.932033 19 H s 166 1.756301 6 C pz
265 -1.764853 13 H s 273 -1.693024 14 H s
333 -1.700327 20 H s 293 -1.657404 16 H s
295 1.655402 16 H s 136 1.604769 5 C py
Vector 238 Occ=0.000000D+00 E= 2.873958D+00
MO Center= 2.8D-01, -2.0D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.114544 4 Si s 43 8.310474 2 C s
14 -7.695106 1 C s 109 -5.898614 4 Si s
72 -4.508723 3 O s 293 -2.675469 16 H s
68 2.605000 3 O s 263 -2.579608 13 H s
273 -1.907600 14 H s 134 -1.875672 5 C s
Vector 239 Occ=0.000000D+00 E= 2.896347D+00
MO Center= -1.1D+00, -5.1D-01, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.404096 11 H s 253 -2.379625 12 H s
233 -1.718322 10 H s 223 1.645158 9 H s
41 1.455582 2 C py 245 -1.450544 11 H s
255 1.429830 12 H s 45 -1.225154 2 C py
313 -1.212585 18 H s 42 1.168827 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.938015D+00
MO Center= -1.5D+00, -1.7D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.771677 4 Si s 14 6.255015 1 C s
43 -3.848425 2 C s 72 -2.895828 3 O s
223 2.822923 9 H s 233 2.796801 10 H s
109 -2.621612 4 Si s 10 -2.574807 1 C s
73 -1.985930 3 O px 44 1.807793 2 C px
Vector 241 Occ=0.000000D+00 E= 2.980794D+00
MO Center= -1.9D+00, -7.4D-01, 8.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.753429 2 C s 109 -5.522868 4 Si s
112 -4.152551 4 Si pz 111 3.398105 4 Si py
243 2.901078 11 H s 253 2.896899 12 H s
44 2.713038 2 C px 196 -2.624797 7 C s
167 2.370418 6 C s 138 2.325113 5 C s
Vector 242 Occ=0.000000D+00 E= 3.098987D+00
MO Center= -1.2D+00, -2.3D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.805299 4 Si s 43 7.947467 2 C s
72 -7.908349 3 O s 68 7.141074 3 O s
14 -4.529431 1 C s 10 -3.721116 1 C s
106 -2.150812 4 Si px 243 1.983495 11 H s
253 1.986842 12 H s 85 -1.811221 3 O dyy
Vector 243 Occ=0.000000D+00 E= 3.133568D+00
MO Center= 1.3D+00, 3.7D-02, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.700507 6 C s 138 -3.264877 5 C s
163 -2.828969 6 C s 134 2.686894 5 C s
104 -2.178332 4 Si py 313 2.179303 18 H s
273 -2.073568 14 H s 105 -1.556616 4 Si pz
293 1.448753 16 H s 263 -1.249803 13 H s
Vector 244 Occ=0.000000D+00 E= 3.143490D+00
MO Center= 1.2D+00, 4.5D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.863987 7 C s 138 -3.579948 5 C s
167 -3.109270 6 C s 192 -2.832774 7 C s
109 2.534585 4 Si s 112 2.424293 4 Si pz
105 -2.327551 4 Si pz 93 -2.256675 4 Si s
333 2.100902 20 H s 72 2.057278 3 O s
Vector 245 Occ=0.000000D+00 E= 3.171428D+00
MO Center= 1.1D+00, 4.1D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.696898 4 Si s 10 1.991172 1 C s
273 -1.275959 14 H s 313 -1.245723 18 H s
43 1.239207 2 C s 343 1.181544 21 H s
72 1.137837 3 O s 323 -1.137555 19 H s
333 -1.135657 20 H s 130 1.081378 5 C s
Vector 246 Occ=0.000000D+00 E= 3.186152D+00
MO Center= -2.0D-01, 3.5D-01, -6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.931094 15 H s 138 2.317729 5 C s
323 -2.067800 19 H s 303 -1.968860 17 H s
167 -1.835806 6 C s 130 -1.757884 5 C s
273 1.665858 14 H s 148 -1.441989 5 C dxx
105 1.405527 4 Si pz 159 1.364732 6 C s
Vector 247 Occ=0.000000D+00 E= 3.187322D+00
MO Center= 1.4D+00, 1.5D-01, -6.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.618144 21 H s 196 2.805641 7 C s
333 2.544553 20 H s 188 -2.422870 7 C s
283 -2.319247 15 H s 313 -1.995844 18 H s
206 -1.849632 7 C dxx 105 -1.818469 4 Si pz
123 -1.585352 4 Si dyz 293 1.503039 16 H s
Vector 248 Occ=0.000000D+00 E= 3.189584D+00
MO Center= 1.4D+00, 1.5D-03, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 3.186059 17 H s 263 -2.580154 13 H s
293 2.043208 16 H s 343 -2.003175 21 H s
167 1.975659 6 C s 104 -1.863353 4 Si py
163 -1.642047 6 C s 159 -1.563974 6 C s
196 -1.563880 7 C s 323 -1.538343 19 H s
Vector 249 Occ=0.000000D+00 E= 3.214931D+00
MO Center= -1.2D+00, -1.0D-01, 8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.233661 5 C s 167 -2.219145 6 C s
303 -1.937928 17 H s 283 1.911065 15 H s
130 -1.807559 5 C s 159 1.798580 6 C s
273 1.710236 14 H s 313 -1.716230 18 H s
263 1.576762 13 H s 293 -1.561128 16 H s
Vector 250 Occ=0.000000D+00 E= 3.216910D+00
MO Center= -2.7D+00, -6.5D-01, 7.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.608636 8 H s 43 -1.967229 2 C s
10 -1.946759 1 C s 109 1.887268 4 Si s
93 1.655826 4 Si s 28 1.210144 1 C dyz
313 -1.061993 18 H s 273 -1.040176 14 H s
14 0.855218 1 C s 22 -0.854285 1 C dyz
Vector 251 Occ=0.000000D+00 E= 3.241023D+00
MO Center= 5.5D-01, 2.3D-02, -7.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.101033 3 O s 109 3.827355 4 Si s
93 2.629474 4 Si s 72 -2.555428 3 O s
313 2.543816 18 H s 273 2.488682 14 H s
333 -1.753916 20 H s 323 -1.708040 19 H s
73 -1.295352 3 O px 103 1.228739 4 Si px
Vector 252 Occ=0.000000D+00 E= 3.244771D+00
MO Center= 1.3D+00, -2.5D-01, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.449410 13 H s 293 -2.394939 16 H s
273 1.116501 14 H s 130 -1.018302 5 C s
182 1.004697 6 C dzz 153 -0.996215 5 C dzz
151 -0.943118 5 C dyy 181 -0.903762 6 C dyz
159 0.887110 6 C s 152 0.859921 5 C dyz
Vector 253 Occ=0.000000D+00 E= 3.272763D+00
MO Center= -3.2D-01, 1.4D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.906817 3 O s 43 5.482536 2 C s
72 -5.352722 3 O s 93 3.205569 4 Si s
14 -2.941674 1 C s 39 2.550000 2 C s
10 2.101524 1 C s 40 2.100964 2 C px
103 1.956769 4 Si px 85 -1.561936 3 O dyy
Vector 254 Occ=0.000000D+00 E= 3.279446D+00
MO Center= -2.1D-01, -3.7D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.125190 12 H s 243 1.062329 11 H s
333 0.870630 20 H s 41 0.782246 2 C py
323 -0.759732 19 H s 163 0.734375 6 C s
134 -0.711964 5 C s 54 0.670101 2 C dxy
56 -0.640383 2 C dyy 58 0.632111 2 C dzz
Vector 255 Occ=0.000000D+00 E= 3.322406D+00
MO Center= 1.0D+00, 2.8D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.129766 4 Si s 103 -2.494019 4 Si px
93 -2.225924 4 Si s 119 1.793459 4 Si dxx
92 -1.617644 4 Si s 167 -1.615491 6 C s
138 -1.590198 5 C s 69 -1.445022 3 O px
343 1.218101 21 H s 206 -1.154015 7 C dxx
Vector 256 Occ=0.000000D+00 E= 3.334295D+00
MO Center= 3.0D-01, -2.0D-03, -1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.885928 13 H s 166 0.876440 6 C pz
293 -0.843353 16 H s 313 0.845867 18 H s
136 0.834897 5 C py 273 -0.781298 14 H s
179 -0.685221 6 C dxz 253 -0.625131 12 H s
111 0.608576 4 Si py 149 -0.605130 5 C dxy
Vector 257 Occ=0.000000D+00 E= 3.390229D+00
MO Center= 8.3D-01, -2.8D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.243501 4 Si dxy 313 1.195283 18 H s
273 -1.045270 14 H s 161 0.894525 6 C py
165 0.895979 6 C py 121 0.883420 4 Si dxz
182 -0.879571 6 C dzz 151 0.758263 5 C dyy
137 0.726347 5 C pz 293 0.716111 16 H s
Vector 258 Occ=0.000000D+00 E= 3.392394D+00
MO Center= 3.7D-01, 3.3D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.301763 1 C s 196 -2.416536 7 C s
68 2.259387 3 O s 40 2.241445 2 C px
188 -2.081459 7 C s 93 -2.038966 4 Si s
333 1.996979 20 H s 323 1.910089 19 H s
11 1.877764 1 C px 343 1.733081 21 H s
Vector 259 Occ=0.000000D+00 E= 3.405510D+00
MO Center= 1.3D+00, -5.8D-02, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.489381 6 C s 303 -2.475960 17 H s
138 -2.178621 5 C s 283 2.071791 15 H s
159 1.654913 6 C s 130 -1.423502 5 C s
161 -1.220630 6 C py 313 -1.165632 18 H s
263 1.149463 13 H s 133 -1.139301 5 C pz
Vector 260 Occ=0.000000D+00 E= 3.410317D+00
MO Center= 7.8D-01, 4.9D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.331223 1 C s 40 2.608988 2 C px
93 -2.063950 4 Si s 343 -1.972804 21 H s
11 1.628635 1 C px 43 1.621279 2 C s
14 -1.579469 1 C s 283 1.396700 15 H s
193 1.379957 7 C px 138 -1.358691 5 C s
Vector 261 Occ=0.000000D+00 E= 3.473992D+00
MO Center= -1.9D+00, -5.3D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.219473 1 C dxy 41 -1.196219 2 C py
253 1.058941 12 H s 243 -1.032686 11 H s
26 1.005751 1 C dxz 42 -1.006412 2 C pz
134 -0.898529 5 C s 137 0.879163 5 C pz
165 0.880284 6 C py 163 0.816861 6 C s
Vector 262 Occ=0.000000D+00 E= 3.492344D+00
MO Center= -1.3D+00, -2.9D-01, 3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.850095 2 C s 10 -5.731229 1 C s
109 -5.141796 4 Si s 43 4.638912 2 C s
93 4.203163 4 Si s 72 -3.804309 3 O s
11 -3.385394 1 C px 14 -2.512568 1 C s
167 2.037752 6 C s 138 1.998748 5 C s
Vector 263 Occ=0.000000D+00 E= 3.511258D+00
MO Center= -1.8D+00, -4.7D-01, 5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.091094 3 O s 39 -2.146735 2 C s
10 1.848765 1 C s 93 -1.742782 4 Si s
42 1.730454 2 C pz 35 1.579638 2 C s
243 -1.585604 11 H s 253 -1.579493 12 H s
38 1.570837 2 C pz 43 1.468552 2 C s
Vector 264 Occ=0.000000D+00 E= 3.524129D+00
MO Center= 8.2D-01, -5.5D-03, -5.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.357624 6 C s 134 3.137835 5 C s
167 -1.792556 6 C s 138 1.633148 5 C s
104 -1.363513 4 Si py 136 -1.276308 5 C py
149 1.200153 5 C dxy 263 -1.052699 13 H s
166 -1.042493 6 C pz 178 1.039160 6 C dxy
Vector 265 Occ=0.000000D+00 E= 3.532458D+00
MO Center= 4.7D-01, -6.2D-03, 5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.584273 7 C s 196 3.575815 7 C s
43 -3.226882 2 C s 134 -3.182150 5 C s
163 -3.041283 6 C s 138 -2.178594 5 C s
123 2.104450 4 Si dyz 167 -2.099552 6 C s
14 1.857845 1 C s 39 -1.827701 2 C s
Vector 266 Occ=0.000000D+00 E= 3.550215D+00
MO Center= -6.1D-01, -8.0D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.723558 3 O s 192 4.145965 7 C s
39 -3.286380 2 C s 196 2.427755 7 C s
57 2.287849 2 C dyz 109 1.852632 4 Si s
138 -1.762617 5 C s 42 1.587225 2 C pz
167 -1.564935 6 C s 35 1.418656 2 C s
Vector 267 Occ=0.000000D+00 E= 3.556561D+00
MO Center= 7.8D-01, 3.2D-01, -3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.682993 5 C s 163 -2.696082 6 C s
167 -2.134334 6 C s 138 1.960275 5 C s
104 -1.814696 4 Si py 137 -1.485877 5 C pz
165 -1.469805 6 C py 105 -1.406520 4 Si pz
107 -1.118444 4 Si py 293 -1.036025 16 H s
Vector 268 Occ=0.000000D+00 E= 3.561932D+00
MO Center= 4.9D-01, -2.7D-01, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.099321 5 C s 163 -2.092095 6 C s
263 -1.993284 13 H s 293 1.946475 16 H s
162 -1.639321 6 C pz 132 -1.591940 5 C py
136 -1.342162 5 C py 223 1.288495 9 H s
233 -1.259726 10 H s 166 -1.231309 6 C pz
Vector 269 Occ=0.000000D+00 E= 3.568324D+00
MO Center= -1.4D+00, -1.8D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.245217 7 C s 13 1.844863 1 C pz
223 1.773202 9 H s 233 1.731923 10 H s
28 -1.665996 1 C dyz 213 -1.582674 8 H s
9 1.570392 1 C pz 196 -1.495291 7 C s
12 -1.433577 1 C py 112 -1.430389 4 Si pz
Vector 270 Occ=0.000000D+00 E= 3.572001D+00
MO Center= 6.1D-01, 1.4D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.870818 19 H s 333 -1.680019 20 H s
273 -1.572683 14 H s 131 -1.482087 5 C px
283 1.439250 15 H s 134 1.421137 5 C s
313 1.411227 18 H s 190 -1.362363 7 C py
163 -1.318027 6 C s 160 1.290698 6 C px
Vector 271 Occ=0.000000D+00 E= 3.574544D+00
MO Center= 2.9D-01, 1.6D-01, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.235810 21 H s 192 1.955336 7 C s
189 -1.719695 7 C px 39 -1.644447 2 C s
193 -1.578805 7 C px 206 -1.330813 7 C dxx
35 1.264887 2 C s 303 -1.211244 17 H s
160 1.070082 6 C px 233 -1.064624 10 H s
Vector 272 Occ=0.000000D+00 E= 3.591666D+00
MO Center= -7.6D-01, -4.3D-01, 5.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.377741 9 H s 233 -2.353423 10 H s
8 1.861681 1 C py 303 1.792429 17 H s
283 -1.705993 15 H s 12 1.582520 1 C py
9 1.533722 1 C pz 160 -1.449741 6 C px
131 1.406557 5 C px 13 1.226187 1 C pz
Vector 273 Occ=0.000000D+00 E= 3.594396D+00
MO Center= 4.5D-01, 6.0D-01, -6.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.760984 3 O s 109 2.551456 4 Si s
192 2.335130 7 C s 39 -2.183373 2 C s
10 2.008626 1 C s 189 1.898290 7 C px
343 -1.765082 21 H s 93 -1.645797 4 Si s
43 -1.530674 2 C s 208 -1.509616 7 C dxz
Vector 274 Occ=0.000000D+00 E= 3.610594D+00
MO Center= 1.9D-01, 3.2D-01, -3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.024990 19 H s 333 -1.947983 20 H s
190 -1.782232 7 C py 191 -1.419777 7 C pz
54 -1.301186 2 C dxy 313 -1.303378 18 H s
273 1.263076 14 H s 132 -1.105845 5 C py
25 -1.093934 1 C dxy 162 -1.095014 6 C pz
Vector 275 Occ=0.000000D+00 E= 3.617399D+00
MO Center= 1.1D+00, 4.5D-02, -5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.891542 6 C dyz 14 1.854639 1 C s
293 1.844734 16 H s 263 1.771154 13 H s
162 -1.755610 6 C pz 93 -1.718249 4 Si s
132 1.545660 5 C py 152 1.529711 5 C dyz
313 -1.274652 18 H s 273 -1.218547 14 H s
Vector 276 Occ=0.000000D+00 E= 3.625417D+00
MO Center= -5.1D-01, -2.7D-01, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.526860 4 Si s 213 3.078425 8 H s
39 2.470015 2 C s 163 2.360235 6 C s
134 2.326061 5 C s 57 -1.907042 2 C dyz
28 1.830457 1 C dyz 196 -1.666298 7 C s
35 -1.619637 2 C s 72 -1.624960 3 O s
Vector 277 Occ=0.000000D+00 E= 3.628603D+00
MO Center= -1.7D+00, -6.5D-01, 7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.854365 11 H s 253 -3.825123 12 H s
37 2.635529 2 C py 41 2.405613 2 C py
38 2.093583 2 C pz 56 -2.006099 2 C dyy
58 2.001414 2 C dzz 42 1.911043 2 C pz
250 1.426684 11 H py 233 -1.417551 10 H s
Vector 278 Occ=0.000000D+00 E= 3.642022D+00
MO Center= -4.3D-01, -2.4D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.878188 2 C dxz 323 1.589504 19 H s
333 -1.425539 20 H s 26 1.413885 1 C dxz
93 1.328105 4 Si s 207 1.251520 7 C dxy
223 -1.196608 9 H s 163 1.171220 6 C s
54 1.155371 2 C dxy 253 -1.092970 12 H s
Vector 279 Occ=0.000000D+00 E= 3.642844D+00
MO Center= -7.3D-01, -3.1D-01, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.216934 4 Si s 54 -1.790260 2 C dxy
233 -1.691934 10 H s 109 1.596755 4 Si s
25 -1.489104 1 C dxy 6 1.381764 1 C s
223 -1.375810 9 H s 68 1.350711 3 O s
10 -1.325838 1 C s 72 -1.260605 3 O s
Vector 280 Occ=0.000000D+00 E= 3.662112D+00
MO Center= -1.6D-02, -2.9D-01, 3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.960762 4 Si s 93 -3.789026 4 Si s
68 -3.252944 3 O s 39 -3.161618 2 C s
134 3.041820 5 C s 163 3.022982 6 C s
72 2.953335 3 O s 213 -2.751248 8 H s
35 2.711380 2 C s 138 -2.614595 5 C s
Vector 281 Occ=0.000000D+00 E= 3.665015D+00
MO Center= 6.2D-01, -2.2D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.149791 4 Si s 39 -2.137144 2 C s
14 -2.095206 1 C s 138 -2.017930 5 C s
167 -2.020157 6 C s 263 1.811794 13 H s
293 1.779136 16 H s 44 -1.694371 2 C px
123 -1.635081 4 Si dyz 166 -1.629222 6 C pz
Vector 282 Occ=0.000000D+00 E= 3.714235D+00
MO Center= 7.7D-02, -1.3D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.254653 2 C s 68 3.745854 3 O s
39 3.200104 2 C s 109 -2.652983 4 Si s
112 -2.620517 4 Si pz 213 2.316214 8 H s
111 2.161347 4 Si py 196 -2.027520 7 C s
110 1.881243 4 Si px 303 -1.875863 17 H s
Vector 283 Occ=0.000000D+00 E= 3.783737D+00
MO Center= -1.0D+00, -4.7D-01, 5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.703434 3 O s 109 4.189958 4 Si s
43 -3.569310 2 C s 14 2.721203 1 C s
72 -2.521776 3 O s 39 2.297795 2 C s
40 -2.024189 2 C px 163 1.990536 6 C s
134 1.953525 5 C s 93 1.614457 4 Si s
Vector 284 Occ=0.000000D+00 E= 3.812112D+00
MO Center= -2.1D+00, -2.8D-02, -1.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.601678 10 H pz 227 0.572521 9 H py
217 -0.486751 8 H py 241 -0.453177 10 H pz
111 -0.436392 4 Si py 230 -0.433922 9 H py
112 -0.418117 4 Si pz 218 -0.391282 8 H pz
45 0.381211 2 C py 255 -0.370454 12 H s
Vector 285 Occ=0.000000D+00 E= 3.817295D+00
MO Center= 5.8D-01, 2.2D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.587469 5 C s 134 0.565132 5 C s
107 -0.529062 4 Si py 167 -0.523023 6 C s
41 -0.483847 2 C py 163 -0.451084 6 C s
108 -0.418387 4 Si pz 42 -0.400099 2 C pz
12 0.360438 1 C py 243 -0.361575 11 H s
Vector 286 Occ=0.000000D+00 E= 3.834405D+00
MO Center= 8.6D-01, 3.7D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.618550 6 C s 138 0.599619 5 C s
111 -0.529210 4 Si py 336 -0.404123 20 H px
45 0.395836 2 C py 134 -0.393794 5 C s
326 0.392815 19 H px 112 -0.387837 4 Si pz
347 -0.357802 21 H py 308 0.330019 17 H pz
Vector 287 Occ=0.000000D+00 E= 3.857992D+00
MO Center= 1.5D+00, -3.9D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.688429 4 Si s 196 2.507437 7 C s
112 2.188787 4 Si pz 167 -2.113234 6 C s
40 -2.046360 2 C px 138 -2.039785 5 C s
111 -1.810593 4 Si py 68 1.680353 3 O s
192 1.661163 7 C s 10 -1.424798 1 C s
Vector 288 Occ=0.000000D+00 E= 3.945893D+00
MO Center= -5.4D-01, -7.9D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.324043 5 C s 167 -1.227473 6 C s
248 0.667007 11 H pz 257 0.646687 12 H py
41 0.634583 2 C py 223 0.571577 9 H s
233 -0.567392 10 H s 251 -0.567814 11 H pz
260 -0.565771 12 H py 111 -0.528864 4 Si py
Vector 289 Occ=0.000000D+00 E= 3.966450D+00
MO Center= 9.3D-01, 5.5D-01, -6.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.137555 2 C s 109 -2.004555 4 Si s
14 -1.672135 1 C s 11 0.901065 1 C px
112 -0.862555 4 Si pz 167 0.850255 6 C s
138 0.791309 5 C s 111 0.715787 4 Si py
7 0.664543 1 C px 40 0.586470 2 C px
Vector 290 Occ=0.000000D+00 E= 3.979416D+00
MO Center= 8.0D-01, -3.0D-01, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.048009 5 C s 167 -0.929731 6 C s
134 0.852644 5 C s 163 -0.846522 6 C s
253 0.580819 12 H s 243 -0.571490 11 H s
164 0.561241 6 C px 135 -0.542010 5 C px
307 0.481830 17 H py 178 0.473575 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.996019D+00
MO Center= 2.6D-01, -7.2D-02, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.855920 5 C s 163 -0.840867 6 C s
181 -0.495200 6 C dyz 173 -0.437937 6 C dxz
170 0.416977 6 C pz 140 0.404732 5 C py
143 -0.405282 5 C dxy 152 0.391819 5 C dyz
179 0.373744 6 C dxz 315 0.368406 18 H s
Vector 292 Occ=0.000000D+00 E= 4.009405D+00
MO Center= -2.1D+00, -6.2D-01, 7.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.715298 1 C s 43 -4.071348 2 C s
93 3.272802 4 Si s 39 2.474102 2 C s
10 -1.808797 1 C s 11 -1.780303 1 C px
40 -1.560921 2 C px 72 -1.528463 3 O s
44 1.408722 2 C px 35 -1.374377 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027723D+00
MO Center= -2.1D+00, -3.6D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.912256 11 H s 254 -0.909003 12 H s
41 0.882418 2 C py 45 0.801041 2 C py
243 0.760940 11 H s 253 -0.764713 12 H s
42 0.714044 2 C pz 226 -0.654071 9 H px
46 0.648921 2 C pz 236 0.640728 10 H px
Vector 294 Occ=0.000000D+00 E= 4.062998D+00
MO Center= 5.7D-01, 8.5D-01, -9.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.167761 6 C s 134 2.973448 5 C s
107 -2.083745 4 Si py 138 1.944314 5 C s
167 -1.835550 6 C s 108 -1.601538 4 Si pz
159 0.663790 6 C s 130 -0.626998 5 C s
74 0.617301 3 O py 328 -0.597423 19 H pz
Vector 295 Occ=0.000000D+00 E= 4.067178D+00
MO Center= -2.1D+00, -5.4D-01, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.230780 4 Si s 14 -2.109297 1 C s
93 1.981093 4 Si s 167 -1.652035 6 C s
72 -1.512596 3 O s 138 -1.327379 5 C s
39 -1.120586 2 C s 73 -1.095859 3 O px
69 0.942059 3 O px 196 0.904702 7 C s
Vector 296 Occ=0.000000D+00 E= 4.093217D+00
MO Center= 3.9D-01, -7.9D-01, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.780405 7 C s 108 1.991414 4 Si pz
196 1.984937 7 C s 39 -1.787837 2 C s
109 1.649929 4 Si s 43 -1.377057 2 C s
134 -1.374284 5 C s 138 -1.308867 5 C s
163 -1.230351 6 C s 167 -1.212440 6 C s
Vector 297 Occ=0.000000D+00 E= 4.094106D+00
MO Center= 3.9D-01, 1.3D-01, 7.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.287510 7 C s 196 1.618294 7 C s
39 -1.593744 2 C s 107 -1.409103 4 Si py
43 -1.257000 2 C s 108 1.219488 4 Si pz
109 1.069863 4 Si s 134 -1.048735 5 C s
163 -1.049069 6 C s 167 -0.913520 6 C s
Vector 298 Occ=0.000000D+00 E= 4.096180D+00
MO Center= 6.8D-01, -1.0D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.393262 4 Si s 138 -3.287993 5 C s
167 -3.211484 6 C s 14 -2.941942 1 C s
134 -2.186078 5 C s 163 -2.049884 6 C s
43 1.954934 2 C s 108 1.925982 4 Si pz
196 1.867417 7 C s 106 1.743815 4 Si px
Vector 299 Occ=0.000000D+00 E= 4.121324D+00
MO Center= -2.4D+00, -7.2D-01, 7.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -0.825391 6 C s 134 0.814671 5 C s
12 -0.710310 1 C py 220 0.623990 8 H py
217 -0.619666 8 H py 25 0.507956 1 C dxy
221 0.505746 8 H pz 218 -0.496574 8 H pz
13 -0.481780 1 C pz 107 -0.482911 4 Si py
Vector 300 Occ=0.000000D+00 E= 4.127799D+00
MO Center= -1.0D+00, -1.4D-01, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.409733 4 Si s 112 1.680198 4 Si pz
44 -1.628330 2 C px 111 -1.348072 4 Si py
196 1.267110 7 C s 14 -1.230246 1 C s
138 -0.957965 5 C s 167 -0.927815 6 C s
13 -0.806967 1 C pz 108 0.725333 4 Si pz
Vector 301 Occ=0.000000D+00 E= 4.138231D+00
MO Center= 1.3D+00, 5.4D-01, -6.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.861326 4 Si s 14 -2.085856 1 C s
39 1.663789 2 C s 43 1.161826 2 C s
44 -1.088509 2 C px 138 -0.989482 5 C s
167 -0.971297 6 C s 193 0.920474 7 C px
40 0.866694 2 C px 93 -0.827040 4 Si s
Vector 302 Occ=0.000000D+00 E= 4.150166D+00
MO Center= 6.4D-01, -1.8D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.936628 6 C px 135 -0.833540 5 C px
274 -0.608924 14 H s 314 0.550242 18 H s
136 0.480977 5 C py 194 -0.464308 7 C py
319 -0.444974 18 H px 269 0.423953 13 H px
299 -0.411243 16 H px 316 0.409244 18 H px
Vector 303 Occ=0.000000D+00 E= 4.152054D+00
MO Center= -4.0D-02, 3.5D-01, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.609098 4 Si s 193 -0.923754 7 C px
68 -0.875624 3 O s 72 0.690394 3 O s
43 -0.660411 2 C s 10 -0.646871 1 C s
44 -0.649420 2 C px 166 -0.643182 6 C pz
28 0.575672 1 C dyz 39 0.565177 2 C s
Vector 304 Occ=0.000000D+00 E= 4.158990D+00
MO Center= 1.2D+00, 6.7D-01, -6.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.111902 7 C py 195 0.912338 7 C pz
135 -0.678907 5 C px 164 0.628896 6 C px
72 0.605375 3 O s 350 -0.595974 21 H py
334 0.563409 20 H s 347 0.550697 21 H py
351 -0.544128 21 H pz 93 -0.526901 4 Si s
Vector 305 Occ=0.000000D+00 E= 4.170660D+00
MO Center= 1.7D+00, 9.9D-02, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.142635 3 O s 93 -6.455269 4 Si s
106 4.985436 4 Si px 109 3.245659 4 Si s
39 -2.977404 2 C s 73 2.422440 3 O px
10 1.997003 1 C s 167 -1.720202 6 C s
68 -1.674416 3 O s 138 -1.653293 5 C s
Vector 306 Occ=0.000000D+00 E= 4.207958D+00
MO Center= -1.1D+00, -5.8D-01, 6.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.145484 2 C s 68 -2.715599 3 O s
109 -2.588799 4 Si s 43 2.542017 2 C s
93 -1.938079 4 Si s 14 -1.661764 1 C s
42 -1.505503 2 C pz 41 1.220739 2 C py
10 -1.013765 1 C s 167 0.763976 6 C s
Vector 307 Occ=0.000000D+00 E= 4.227188D+00
MO Center= 7.9D-01, -4.0D-01, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.928441 6 C pz 138 -0.851716 5 C s
136 0.802111 5 C py 167 0.785847 6 C s
137 -0.752818 5 C pz 165 -0.579580 6 C py
111 0.527927 4 Si py 263 0.511659 13 H s
293 -0.503613 16 H s 249 -0.500388 11 H px
Vector 308 Occ=0.000000D+00 E= 4.261833D+00
MO Center= -2.3D+00, -5.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.633128 1 C s 163 1.989055 6 C s
134 1.717637 5 C s 43 1.652270 2 C s
196 -1.433307 7 C s 192 -1.411794 7 C s
39 1.326849 2 C s 14 1.276455 1 C s
109 -1.280805 4 Si s 40 1.216907 2 C px
Vector 309 Occ=0.000000D+00 E= 4.265794D+00
MO Center= 8.9D-01, -4.1D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.987084 4 Si s 109 3.614407 4 Si s
14 -2.604506 1 C s 72 -2.274033 3 O s
192 -2.145282 7 C s 43 1.560034 2 C s
39 1.371964 2 C s 68 -1.085475 3 O s
165 0.999850 6 C py 44 -0.958027 2 C px
Vector 310 Occ=0.000000D+00 E= 4.269305D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.457326 4 Si s 192 3.099528 7 C s
14 2.708048 1 C s 134 -2.330678 5 C s
163 -1.765147 6 C s 195 1.581578 7 C pz
43 -1.382380 2 C s 194 -1.262456 7 C py
44 1.133782 2 C px 112 -1.010612 4 Si pz
Vector 311 Occ=0.000000D+00 E= 4.274855D+00
MO Center= 1.5D+00, -2.7D-01, 4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.020731 6 C s 134 3.883055 5 C s
165 -1.582401 6 C py 138 1.550413 5 C s
167 -1.512866 6 C s 137 -1.317815 5 C pz
136 -1.291929 5 C py 104 -1.043803 4 Si py
166 -0.908893 6 C pz 105 -0.807033 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.346935D+00
MO Center= -1.4D+00, -8.7D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.409730 4 Si s 109 3.841050 4 Si s
40 -3.273078 2 C px 134 -2.133060 5 C s
72 -2.017259 3 O s 163 -1.963228 6 C s
43 -1.925768 2 C s 10 -1.900105 1 C s
138 -1.805210 5 C s 167 -1.746439 6 C s
Vector 313 Occ=0.000000D+00 E= 4.474625D+00
MO Center= 1.5D+00, -3.0D-01, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.053008 5 C s 167 -4.733543 6 C s
130 1.589443 5 C s 159 -1.541487 6 C s
264 -1.321000 13 H s 148 1.271247 5 C dxx
274 -1.268408 14 H s 294 1.274206 16 H s
284 -1.265363 15 H s 165 1.241533 6 C py
Vector 314 Occ=0.000000D+00 E= 4.477705D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.464563 7 C s 112 2.834016 4 Si pz
167 -2.842539 6 C s 138 -2.488590 5 C s
192 -2.418272 7 C s 111 -2.384418 4 Si py
188 2.259927 7 C s 206 1.764826 7 C dxx
324 -1.764739 19 H s 334 -1.767942 20 H s
Vector 315 Occ=0.000000D+00 E= 4.496338D+00
MO Center= 7.2D-01, -1.6D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.017030 4 Si s 167 -4.092507 6 C s
138 -4.061701 5 C s 93 -3.982023 4 Si s
196 -3.156665 7 C s 134 2.822127 5 C s
163 2.789629 6 C s 43 2.226890 2 C s
110 1.840798 4 Si px 130 -1.708135 5 C s
Vector 316 Occ=0.000000D+00 E= 4.513043D+00
MO Center= -1.2D+00, -6.2D-01, 7.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.668464 4 Si s 93 -4.401645 4 Si s
167 -4.326201 6 C s 138 -4.265151 5 C s
14 -3.384924 1 C s 72 2.023797 3 O s
112 1.723748 4 Si pz 73 1.714142 3 O px
163 1.501179 6 C s 134 1.454312 5 C s
Vector 317 Occ=0.000000D+00 E= 4.867698D+00
MO Center= -2.1D+00, -7.1D-01, 8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.804700 4 Si s 43 3.772794 2 C s
14 -1.967086 1 C s 7 -1.517260 1 C px
138 1.380419 5 C s 36 -1.356863 2 C px
167 1.358813 6 C s 24 -1.233262 1 C dxx
53 1.218603 2 C dxx 6 -1.164608 1 C s
Vector 318 Occ=0.000000D+00 E= 5.021274D+00
MO Center= 1.2D+00, 2.3D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.740176 6 C dyz 162 -0.702856 6 C pz
132 -0.659244 5 C py 146 -0.624105 5 C dyz
190 0.572479 7 C py 327 0.478811 19 H py
201 -0.473343 7 C dxy 191 0.470770 7 C pz
263 -0.472124 13 H s 338 0.472705 20 H pz
Vector 319 Occ=0.000000D+00 E= 5.028192D+00
MO Center= -1.6D+00, -5.7D-01, 6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.902915 11 H s 253 -0.902324 12 H s
37 0.843851 2 C py 8 0.674487 1 C py
38 0.676601 2 C pz 223 0.671367 9 H s
233 -0.669969 10 H s 247 0.595528 11 H py
258 0.567533 12 H pz 9 0.545384 1 C pz
Vector 320 Occ=0.000000D+00 E= 5.032519D+00
MO Center= 1.3D+00, 6.7D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.893165 5 C s 131 0.812639 5 C px
286 0.745991 15 H px 284 0.725854 15 H s
43 -0.687330 2 C s 189 -0.638625 7 C px
14 0.623804 1 C s 142 0.604260 5 C dxx
283 -0.606554 15 H s 196 0.579089 7 C s
Vector 321 Occ=0.000000D+00 E= 5.032757D+00
MO Center= 1.4D+00, -1.8D-02, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -0.899936 6 C s 43 -0.873599 2 C s
14 0.837001 1 C s 189 -0.809538 7 C px
160 0.741391 6 C px 196 0.708215 7 C s
306 0.699016 17 H px 304 0.688005 17 H s
346 -0.680605 21 H px 344 -0.602713 21 H s
Vector 322 Occ=0.000000D+00 E= 5.056873D+00
MO Center= 1.1D+00, 8.6D-01, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.834770 7 C py 138 0.721908 5 C s
191 0.678866 7 C pz 327 0.670016 19 H py
338 0.646224 20 H pz 323 -0.636296 19 H s
333 0.633399 20 H s 167 -0.589484 6 C s
201 -0.590277 7 C dxy 205 -0.507116 7 C dzz
Vector 323 Occ=0.000000D+00 E= 5.063238D+00
MO Center= -4.4D-01, -4.7D-01, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.515168 4 Si s 14 -1.549526 1 C s
44 -1.301559 2 C px 112 1.259987 4 Si pz
111 -1.074927 4 Si py 167 -0.846056 6 C s
213 -0.761508 8 H s 138 -0.757495 5 C s
9 0.724548 1 C pz 175 -0.714899 6 C dyz
Vector 324 Occ=0.000000D+00 E= 5.071938D+00
MO Center= 1.5D+00, 7.5D-02, -2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.389550 4 Si s 14 -1.368002 1 C s
43 1.251349 2 C s 196 -1.098961 7 C s
189 -0.722177 7 C px 131 -0.716432 5 C px
160 -0.704858 6 C px 283 0.659689 15 H s
303 0.652702 17 H s 192 0.625351 7 C s
Vector 325 Occ=0.000000D+00 E= 5.080377D+00
MO Center= -1.2D+00, -4.9D-01, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.961272 4 Si s 68 -1.186079 3 O s
44 -1.129524 2 C px 9 -0.881113 1 C pz
14 -0.861504 1 C s 213 0.845162 8 H s
22 0.739178 1 C dyz 8 0.707353 1 C py
110 -0.702717 4 Si px 112 0.675084 4 Si pz
Vector 326 Occ=0.000000D+00 E= 5.102907D+00
MO Center= -2.4D+00, -6.0D-01, 6.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.828068 1 C py 167 -0.702525 6 C s
138 0.697024 5 C s 37 -0.666233 2 C py
9 0.660437 1 C pz 237 0.630908 10 H py
134 -0.622831 5 C s 244 0.618610 11 H s
254 -0.612046 12 H s 163 0.605464 6 C s
Vector 327 Occ=0.000000D+00 E= 5.138594D+00
MO Center= -1.0D+00, 3.8D-02, -7.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.362222 6 C s 138 1.308522 5 C s
66 1.239692 3 O py 70 -1.068088 3 O py
67 0.997443 3 O pz 245 -0.987209 11 H s
255 0.982927 12 H s 62 -0.952435 3 O py
45 -0.945699 2 C py 71 -0.858300 3 O pz
Vector 328 Occ=0.000000D+00 E= 5.325408D+00
MO Center= -1.0D+00, 6.7D-02, -1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.237489 4 Si s 68 2.722873 3 O s
69 2.652860 3 O px 103 1.757336 4 Si px
65 -1.516656 3 O px 73 -1.484595 3 O px
119 -1.435396 4 Si dxx 43 -1.161657 2 C s
72 -1.096019 3 O s 61 1.039543 3 O px
Vector 329 Occ=0.000000D+00 E= 5.689059D+00
MO Center= -1.1D+00, -5.0D-02, 3.1D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.940001 2 C s 93 2.901353 4 Si s
72 -2.077728 3 O s 109 1.900476 4 Si s
43 -1.508783 2 C s 73 -1.203300 3 O px
69 1.194694 3 O px 10 -1.123796 1 C s
65 -1.123696 3 O px 67 1.115460 3 O pz
Vector 330 Occ=0.000000D+00 E= 7.003094D+00
MO Center= -9.4D-01, 1.0D-01, -1.5D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.791747 3 O s 93 1.533480 4 Si s
80 1.470503 3 O dyz 196 1.379244 7 C s
134 -1.037112 5 C s 163 -0.996953 6 C s
86 -0.978459 3 O dyz 77 0.969327 3 O dxy
43 -0.917928 2 C s 103 0.872879 4 Si px
Vector 331 Occ=0.000000D+00 E= 7.006511D+00
MO Center= -9.3D-01, 1.1D-01, -1.6D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.373088 3 O dxy 78 1.338887 3 O dxz
83 -0.883588 3 O dxy 84 -0.856227 3 O dxz
104 0.491920 4 Si py 121 -0.487157 4 Si dxz
243 0.474355 11 H s 253 -0.432788 12 H s
54 0.418561 2 C dxy 105 0.416271 4 Si pz
Vector 332 Occ=0.000000D+00 E= 7.075856D+00
MO Center= -9.6D-01, 1.1D-01, -1.6D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.955098 3 O dyy 81 -0.944480 3 O dzz
85 -0.675776 3 O dyy 87 0.664810 3 O dzz
54 -0.498236 2 C dxy 41 -0.429804 2 C py
55 -0.410966 2 C dxz 77 0.402740 3 O dxy
80 -0.402578 3 O dyz 78 0.363446 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.328369D+00
MO Center= -9.5D-01, 1.2D-01, -1.8D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.671347 3 O s 109 -1.919191 4 Si s
103 1.243615 4 Si px 43 -1.212771 2 C s
78 1.097507 3 O dxz 84 -1.022332 3 O dxz
77 -0.948492 3 O dxy 83 0.879409 3 O dxy
80 0.852036 3 O dyz 86 -0.820597 3 O dyz
Vector 334 Occ=0.000000D+00 E= 7.446698D+00
MO Center= -9.2D-01, 1.2D-01, -1.7D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.709883 3 O px 35 1.247562 2 C s
103 1.199553 4 Si px 43 1.171774 2 C s
86 1.096082 3 O dyz 80 -1.051024 3 O dyz
92 -1.021080 4 Si s 71 -1.015633 3 O pz
14 -1.001145 1 C s 40 0.968647 2 C px
Vector 335 Occ=0.000000D+00 E= 8.726599D+00
MO Center= 1.0D+00, 3.2D-01, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.037213 4 Si s 192 -4.252061 7 C s
134 -4.003122 5 C s 163 -4.004153 6 C s
92 3.248564 4 Si s 188 -2.689305 7 C s
119 -2.363336 4 Si dxx 124 -2.180711 4 Si dzz
122 -2.169211 4 Si dyy 159 -2.159697 6 C s
Vector 336 Occ=0.000000D+00 E= 8.829309D+00
MO Center= -2.4D+00, -4.8D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.410970 1 C s 6 5.773959 1 C s
18 -2.829954 1 C dxx 21 -2.824890 1 C dyy
23 -2.824656 1 C dzz 39 2.759426 2 C s
29 -2.282783 1 C dzz 27 -2.270892 1 C dyy
14 2.255405 1 C s 24 -2.247243 1 C dxx
Vector 337 Occ=0.000000D+00 E= 8.843028D+00
MO Center= -1.1D+00, -2.6D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.924490 2 C s 10 -5.322260 1 C s
35 3.669889 2 C s 192 3.264782 7 C s
188 2.738482 7 C s 6 -2.455800 1 C s
56 -2.409853 2 C dyy 58 -2.379070 2 C dzz
50 -2.282750 2 C dyy 52 -2.282207 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.855396D+00
MO Center= 1.5D+00, -2.4D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.226364 5 C s 163 -6.035659 6 C s
130 4.190116 5 C s 159 -4.098931 6 C s
142 -2.294457 5 C dxx 145 -2.297631 5 C dyy
147 -2.291188 5 C dzz 171 2.238275 6 C dxx
174 2.234641 6 C dyy 176 2.242636 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.865541D+00
MO Center= 2.1D-01, 9.5D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.913884 2 C s 192 -5.369307 7 C s
163 3.677618 6 C s 134 3.539238 5 C s
188 -3.251570 7 C s 35 3.001443 2 C s
109 -2.864513 4 Si s 196 -2.659337 7 C s
56 -2.206346 2 C dyy 53 -2.185256 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.910538D+00
MO Center= 9.7D-01, 3.1D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.460517 4 Si s 93 5.206531 4 Si s
192 3.630443 7 C s 92 3.577077 4 Si s
188 2.870934 7 C s 134 2.727380 5 C s
163 2.738422 6 C s 138 -2.494137 5 C s
167 -2.477163 6 C s 130 2.442354 5 C s
Vector 341 Occ=0.000000D+00 E= 1.156718D+01
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.252110 4 Si py 98 1.108998 4 Si py
101 -1.020834 4 Si py 105 1.004909 4 Si pz
95 -0.931832 4 Si py 99 0.889893 4 Si pz
102 -0.819229 4 Si pz 167 -0.756696 6 C s
96 -0.747727 4 Si pz 138 0.701580 5 C s
Vector 342 Occ=0.000000D+00 E= 1.160864D+01
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.673307 4 Si s 138 -2.091708 5 C s
167 -2.098084 6 C s 112 2.041907 4 Si pz
196 1.984640 7 C s 111 -1.671773 4 Si py
14 -1.532352 1 C s 105 -1.253256 4 Si pz
44 -1.154099 2 C px 99 -1.051082 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173823D+01
MO Center= 7.0D-01, 2.3D-01, -2.6D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.008700 4 Si s 103 -1.588466 4 Si px
109 1.427252 4 Si s 97 -1.361667 4 Si px
10 -1.335286 1 C s 100 1.334978 4 Si px
94 1.123202 4 Si px 68 -0.926709 3 O s
73 -0.865821 3 O px 72 -0.735566 3 O s
Vector 344 Occ=0.000000D+00 E= 1.791793D+01
MO Center= -9.7D-01, 1.2D-01, -1.8D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.549082 3 O s 64 7.490174 3 O s
72 -4.655596 3 O s 43 3.808807 2 C s
76 -3.330533 3 O dxx 79 -3.322684 3 O dyy
81 -3.322866 3 O dzz 85 -2.925274 3 O dyy
87 -2.924686 3 O dzz 82 -2.899952 3 O dxx
Vector 345 Occ=0.000000D+00 E= 3.505985D+01
MO Center= -1.4D+00, -5.1D-01, 6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.373859 1 C s 6 4.444511 1 C s
39 3.633584 2 C s 134 -3.579150 5 C s
163 -3.551597 6 C s 109 -3.468758 4 Si s
2 -3.363638 1 C s 130 -2.212204 5 C s
159 -2.193771 6 C s 24 -2.092810 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.516269D+01
MO Center= 8.3D-01, 9.3D-01, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.378829 7 C s 109 5.368129 4 Si s
188 4.462311 7 C s 184 -3.889828 7 C s
211 -2.778396 7 C dzz 163 2.723765 6 C s
209 -2.728756 7 C dyy 10 2.648619 1 C s
134 2.660256 5 C s 206 -2.641880 7 C dxx
Vector 347 Occ=0.000000D+00 E= 3.526315D+01
MO Center= 1.5D+00, -3.8D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.653894 6 C s 134 7.021565 5 C s
159 -3.587416 6 C s 155 3.330993 6 C s
130 3.302687 5 C s 126 -3.064537 5 C s
180 2.526198 6 C dyy 177 2.455220 6 C dxx
182 2.392544 6 C dzz 153 -2.324995 5 C dzz
Vector 348 Occ=0.000000D+00 E= 3.527898D+01
MO Center= 8.2D-03, 1.3D-01, 5.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.697015 1 C s 134 5.680927 5 C s
192 -5.094828 7 C s 163 4.737656 6 C s
6 2.878946 1 C s 14 2.881568 1 C s
2 -2.478535 1 C s 130 2.460846 5 C s
188 -2.388551 7 C s 126 -2.332468 5 C s
Vector 349 Occ=0.000000D+00 E= 3.567003D+01
MO Center= -1.4D+00, -6.5D-01, 7.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.005396 2 C s 31 -4.296789 2 C s
35 4.052266 2 C s 10 -4.017859 1 C s
53 -3.563689 2 C dxx 56 -3.493006 2 C dyy
58 -3.465670 2 C dzz 109 -3.155855 4 Si s
72 -2.703810 3 O s 50 -2.660649 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.811077D+01
MO Center= -9.7D-01, 1.3D-01, -1.8D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.815690 3 O s 72 -5.265858 3 O s
64 5.191288 3 O s 60 -4.415593 3 O s
43 4.271308 2 C s 93 2.952584 4 Si s
85 -2.745872 3 O dyy 87 -2.749577 3 O dzz
59 2.729569 3 O s 82 -2.704948 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451822D+02
MO Center= 7.1D-01, 2.3D-01, -2.6D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.206436 4 Si s 89 1.929075 4 Si s
90 -1.637039 4 Si s 88 -1.565707 4 Si s
109 1.311509 4 Si s 92 1.118513 4 Si s
91 0.745702 4 Si s 72 -0.694613 3 O s
119 -0.684254 4 Si dxx 122 -0.643867 4 Si dyy
center of mass
--------------
x = -0.01151618 y = 0.01967424 z = -0.02483468
moments of inertia (a.u.)
------------------
734.958541136514 -212.670130611392 243.187819665113
-212.670130611392 1458.541215209762 73.065244780089
243.187819665113 73.065244780089 1437.645996876805
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.155821 0.077911 0.077911 -0.000000
1 0 1 0 -0.230686 -0.115343 -0.115343 -0.000000
1 0 0 1 0.292228 0.146114 0.146114 -0.000000
2 2 0 0 -39.715247 -346.289456 -346.289456 652.863666
2 1 1 0 1.101994 -62.632716 -62.632716 126.367426
2 1 0 1 -1.349257 71.685335 71.685335 -144.719928
2 0 2 0 -40.228847 -135.355704 -135.355704 230.482560
2 0 1 1 -0.217544 21.455545 21.455545 -43.128635
2 0 0 2 -40.197407 -141.482593 -141.482593 242.767779
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.785900 -1.163210 1.290934 0.004310 -0.001727 0.002487
2 C -2.935494 -1.328126 1.570783 0.009526 -0.000671 0.000757
3 O -1.812865 0.219125 -0.323024 -0.012945 -0.001196 0.001054
4 Si 1.346039 0.430132 -0.498599 -0.007964 -0.003272 0.003847
5 C 2.707209 1.720720 2.518273 0.003812 0.000668 -0.001875
6 C 2.801959 -2.748047 -1.130070 0.003757 0.001780 -0.000911
7 C 2.263860 2.614957 -3.150640 0.008515 0.000664 -0.000524
8 H -6.733806 -2.325429 2.712783 -0.000605 -0.001005 0.001232
9 H -6.371224 -1.798611 -0.589551 -0.001373 0.000592 -0.003195
10 H -6.426045 0.794055 1.492889 -0.001429 0.002879 -0.001319
11 H -2.341213 -3.299904 1.343166 -0.001592 -0.001640 -0.001739
12 H -2.397848 -0.667459 3.460094 -0.001664 0.002080 0.001362
13 H 2.308760 0.455019 4.103243 -0.001732 -0.002444 -0.000262
14 H 1.896081 3.573540 2.945597 -0.001452 0.001530 -0.000851
15 H 4.757769 1.930291 2.358837 0.002131 0.000413 -0.000386
16 H 2.399259 -4.059630 0.416010 -0.001802 0.000695 0.002284
17 H 4.854051 -2.582507 -1.318910 0.002118 0.000365 -0.000436
18 H 2.051682 -3.554733 -2.879332 -0.001414 0.000474 -0.001721
19 H 1.471498 4.499524 -2.844202 -0.001328 0.001200 0.001918
20 H 1.559181 1.898260 -4.957067 -0.001189 -0.002197 -0.000840
21 H 4.320430 2.784976 -3.274663 0.002319 0.000813 -0.000881
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 48.25 |
----------------------------------------
| WALL | 0.04 | 48.33 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -563.88945696 0.0D+00 0.00583 0.00145 0.00000 0.00000 287.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51813 -0.00078
2 Stretch 1 8 1.09361 0.00169
3 Stretch 1 9 1.09510 0.00311
4 Stretch 1 10 1.09496 0.00304
5 Stretch 2 3 1.42395 -0.00357
6 Stretch 2 11 1.09642 0.00130
7 Stretch 2 12 1.09669 0.00147
8 Stretch 3 4 1.67792 0.00583
9 Stretch 4 5 1.87988 -0.00175
10 Stretch 4 6 1.87983 -0.00174
11 Stretch 4 7 1.88206 0.00269
12 Stretch 5 13 1.09386 0.00163
13 Stretch 5 14 1.09394 0.00176
14 Stretch 5 15 1.09402 0.00219
15 Stretch 6 16 1.09385 0.00162
16 Stretch 6 17 1.09402 0.00217
17 Stretch 6 18 1.09395 0.00178
18 Stretch 7 19 1.09392 0.00189
19 Stretch 7 20 1.09393 0.00190
20 Stretch 7 21 1.09397 0.00243
21 Bend 1 2 3 108.22863 -0.00183
22 Bend 1 2 11 109.20631 -0.00045
23 Bend 1 2 12 109.16923 -0.00049
24 Bend 2 1 8 110.87207 -0.00012
25 Bend 2 1 9 110.61055 0.00035
26 Bend 2 1 10 110.62432 0.00038
27 Bend 2 3 4 119.52924 -0.00543
28 Bend 3 2 11 110.50115 0.00091
29 Bend 3 2 12 110.49120 0.00091
30 Bend 3 4 5 111.03124 -0.00014
31 Bend 3 4 6 111.01503 -0.00015
32 Bend 3 4 7 109.83207 0.00243
33 Bend 4 5 13 110.78458 -0.00177
34 Bend 4 5 14 110.53737 -0.00082
35 Bend 4 5 15 110.57157 0.00045
36 Bend 4 6 16 110.78579 -0.00176
37 Bend 4 6 17 110.57361 0.00043
38 Bend 4 6 18 110.53539 -0.00080
39 Bend 4 7 19 110.52278 -0.00132
40 Bend 4 7 20 110.52738 -0.00132
41 Bend 4 7 21 110.60843 0.00124
42 Bend 5 4 6 108.59949 0.00048
43 Bend 5 4 7 108.13147 -0.00135
44 Bend 6 4 7 108.13650 -0.00134
45 Bend 8 1 9 108.83128 0.00009
46 Bend 8 1 10 108.83900 0.00009
47 Bend 9 1 10 106.95512 -0.00082
48 Bend 11 2 12 109.21519 0.00090
49 Bend 13 5 14 108.34069 0.00108
50 Bend 13 5 15 108.20326 0.00079
51 Bend 14 5 15 108.31633 0.00036
52 Bend 16 6 17 108.21000 0.00080
53 Bend 16 6 18 108.33643 0.00108
54 Bend 17 6 18 108.31251 0.00035
55 Bend 19 7 20 108.35728 0.00109
56 Bend 19 7 21 108.37456 0.00018
57 Bend 20 7 21 108.37290 0.00018
58 Torsion 1 2 3 4 179.95105 -0.00002
59 Torsion 2 3 4 5 -60.02106 -0.00020
60 Torsion 2 3 4 6 60.89421 0.00021
61 Torsion 2 3 4 7 -179.56541 0.00001
62 Torsion 3 2 1 8 -179.96168 0.00000
63 Torsion 3 2 1 9 59.20934 -0.00027
64 Torsion 3 2 1 10 -59.11376 0.00029
65 Torsion 3 4 5 13 62.52614 -0.00082
66 Torsion 3 4 5 14 -57.58015 -0.00049
67 Torsion 3 4 5 15 -177.51735 -0.00069
68 Torsion 3 4 6 16 -62.35130 0.00082
69 Torsion 3 4 6 17 177.68161 0.00069
70 Torsion 3 4 6 18 57.74915 0.00049
71 Torsion 3 4 7 19 59.40884 -0.00018
72 Torsion 3 4 7 20 -60.54141 0.00017
73 Torsion 3 4 7 21 179.43326 -0.00001
74 Torsion 4 3 2 11 -60.51672 -0.00116
75 Torsion 4 3 2 12 60.46993 0.00117
76 Torsion 5 4 6 16 59.98689 0.00086
77 Torsion 5 4 6 17 -59.98019 0.00073
78 Torsion 5 4 6 18 -179.91265 0.00054
79 Torsion 5 4 7 19 -61.89231 -0.00062
80 Torsion 5 4 7 20 178.15745 -0.00028
81 Torsion 5 4 7 21 58.13212 -0.00045
82 Torsion 6 4 5 13 -59.80221 -0.00086
83 Torsion 6 4 5 14 -179.90851 -0.00053
84 Torsion 6 4 5 15 60.15430 -0.00073
85 Torsion 6 4 7 19 -179.30669 0.00026
86 Torsion 6 4 7 20 60.74306 0.00061
87 Torsion 6 4 7 21 -59.28227 0.00044
88 Torsion 7 4 5 13 -176.91831 0.00121
89 Torsion 7 4 5 14 62.97539 0.00154
90 Torsion 7 4 5 15 -56.96180 0.00134
91 Torsion 7 4 6 16 177.09977 -0.00122
92 Torsion 7 4 6 17 57.13268 -0.00135
93 Torsion 7 4 6 18 -62.79978 -0.00154
94 Torsion 8 1 2 11 59.69424 0.00026
95 Torsion 8 1 2 12 -59.65134 -0.00027
96 Torsion 9 1 2 11 -61.13474 -0.00001
97 Torsion 9 1 2 12 179.51968 -0.00055
98 Torsion 10 1 2 11 -179.45784 0.00055
99 Torsion 10 1 2 12 61.19658 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 290.3
Time prior to 1st pass: 290.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8897708820 -9.68D+02 4.39D-04 6.17D-03 314.0
d= 0,ls=0.0,diis 2 -563.8908328728 -1.06D-03 6.00D-05 2.17D-04 337.4
d= 0,ls=0.0,diis 3 -563.8908275991 5.27D-06 3.01D-05 3.17D-04 360.8
d= 0,ls=0.0,diis 4 -563.8908613739 -3.38D-05 8.59D-06 1.32D-05 384.6
d= 0,ls=0.0,diis 5 -563.8908623803 -1.01D-06 3.49D-06 1.71D-06 409.5
d= 0,ls=0.0,diis 6 -563.8908625370 -1.57D-07 2.24D-06 3.03D-08 434.4
Total DFT energy = -563.890862536973
One electron energy = -1574.846374603775
Coulomb energy = 668.744930704029
Exchange-Corr. energy = -62.068902324967
Nuclear repulsion energy = 404.279483687740
Numeric. integr. density = 65.999989236271
Total iterative time = 144.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609490D+01
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911365D+01
MO Center= -9.3D-01, 1.0D-01, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552744 3 O s 60 0.463137 3 O s
68 0.043167 3 O s 72 -0.030528 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022317D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453081 2 C s
39 0.087158 2 C s 109 -0.026423 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016099D+01
MO Center= -3.1D+00, -6.0D-01, 6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453110 1 C s
10 0.066974 1 C s 6 0.031545 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014528D+01
MO Center= 1.5D+00, 9.1D-01, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565164 5 C s 126 0.453061 5 C s
134 0.070488 5 C s 130 0.027929 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014523D+01
MO Center= 1.5D+00, -1.5D+00, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565164 6 C s 155 0.453061 6 C s
163 0.070343 6 C s 159 0.027972 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014445D+01
MO Center= 1.2D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565163 7 C s 184 0.453081 7 C s
192 0.069028 7 C s 188 0.028385 7 C s
109 0.027747 4 Si s
Vector 8 Occ=2.000000D+00 E=-5.264582D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566478 4 Si s 90 0.540492 4 Si s
89 -0.304232 4 Si s 88 -0.117010 4 Si s
93 0.045192 4 Si s 109 0.029003 4 Si s
92 0.025301 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.624145D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.687304 4 Si px 94 0.403525 4 Si px
100 0.064150 4 Si px 109 0.037717 4 Si s
Vector 10 Occ=2.000000D+00 E=-3.622257D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538508 4 Si pz 98 -0.427487 4 Si py
96 0.316255 4 Si pz 95 -0.251055 4 Si py
102 0.049619 4 Si pz 101 -0.039397 4 Si py
109 0.029753 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.622052D+00
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.538527 4 Si py 99 0.428063 4 Si pz
95 0.316233 4 Si py 96 0.251366 4 Si pz
101 0.049255 4 Si py 102 0.039148 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000864D+00
MO Center= -9.4D-01, -4.5D-02, 2.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505688 3 O s 68 0.381030 3 O s
60 -0.172632 3 O s 35 0.144196 2 C s
93 0.130354 4 Si s 59 -0.112032 3 O s
39 0.088236 2 C s 72 -0.078604 3 O s
31 -0.064722 2 C s 91 -0.057130 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.512320D-01
MO Center= -2.1D+00, -5.4D-01, 6.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335626 1 C s 35 0.290423 2 C s
68 -0.144244 3 O s 64 -0.136232 3 O s
10 0.132981 1 C s 2 -0.125048 1 C s
93 -0.118979 4 Si s 31 -0.101318 2 C s
1 -0.083854 1 C s 92 -0.083068 4 Si s
Vector 14 Occ=2.000000D+00 E=-7.124094D-01
MO Center= 1.1D+00, 1.8D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.242965 5 C s 159 0.242405 6 C s
188 0.229480 7 C s 92 0.188843 4 Si s
91 -0.108431 4 Si s 134 0.107660 5 C s
163 0.107523 6 C s 192 0.099552 7 C s
109 0.093517 4 Si s 6 0.092867 1 C s
Vector 15 Occ=2.000000D+00 E=-6.809619D-01
MO Center= 1.5D+00, -2.7D-01, 4.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.327366 5 C s 159 -0.319756 6 C s
126 -0.117716 5 C s 134 0.114974 5 C s
155 0.114998 6 C s 163 -0.112357 6 C s
125 -0.078274 5 C s 273 0.077654 14 H s
263 0.077039 13 H s 283 0.077359 15 H s
Vector 16 Occ=2.000000D+00 E=-6.800572D-01
MO Center= 1.3D+00, 8.3D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376910 7 C s 159 -0.189726 6 C s
130 -0.175755 5 C s 184 -0.135291 7 C s
192 0.130495 7 C s 183 -0.089937 7 C s
343 0.089234 21 H s 323 0.088315 19 H s
333 0.088274 20 H s 322 0.076453 19 H s
Vector 17 Occ=2.000000D+00 E=-6.153870D-01
MO Center= -2.0D+00, -5.4D-01, 6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318723 2 C s 6 -0.276632 1 C s
68 -0.139268 3 O s 93 -0.131655 4 Si s
64 -0.113312 3 O s 31 -0.107292 2 C s
243 0.100098 11 H s 253 0.100054 12 H s
2 0.096708 1 C s 10 -0.087447 1 C s
Vector 18 Occ=2.000000D+00 E=-5.139989D-01
MO Center= -7.6D-01, -2.2D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243154 4 Si s 65 0.231977 3 O px
92 0.227009 4 Si s 69 0.219288 3 O px
109 0.170359 4 Si s 61 0.157855 3 O px
91 -0.149116 4 Si s 38 0.146430 2 C pz
37 -0.117504 2 C py 43 -0.105752 2 C s
Vector 19 Occ=2.000000D+00 E=-4.731261D-01
MO Center= -1.7D+00, -6.0D-01, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.185130 2 C py 38 0.148909 2 C pz
243 -0.144917 11 H s 253 0.144913 12 H s
33 0.131130 2 C py 66 0.111355 3 O py
8 0.109655 1 C py 34 0.105472 2 C pz
242 -0.103661 11 H s 252 0.103659 12 H s
Vector 20 Occ=2.000000D+00 E=-4.325066D-01
MO Center= 8.3D-01, 1.7D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.285982 4 Si s 109 0.259954 4 Si s
91 -0.146285 4 Si s 161 0.138363 6 C py
133 -0.130672 5 C pz 196 -0.117991 7 C s
103 0.114499 4 Si px 165 0.106142 6 C py
138 -0.104451 5 C s 167 -0.104540 6 C s
Vector 21 Occ=2.000000D+00 E=-4.234896D-01
MO Center= -5.7D-01, -2.7D-01, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.174418 2 C px 7 -0.155767 1 C px
67 0.144464 3 O pz 71 0.125224 3 O pz
32 0.118563 2 C px 66 -0.115271 3 O py
40 0.111628 2 C px 3 -0.107792 1 C px
109 -0.106521 4 Si s 70 -0.099778 3 O py
Vector 22 Occ=2.000000D+00 E=-4.106089D-01
MO Center= 1.0D+00, 6.8D-01, -8.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.160602 7 C py 333 -0.153503 20 H s
323 0.151434 19 H s 191 0.130907 7 C pz
186 0.115791 7 C py 332 -0.107215 20 H s
322 0.105830 19 H s 162 0.104234 6 C pz
194 0.101177 7 C py 263 -0.100121 13 H s
Vector 23 Occ=2.000000D+00 E=-4.070962D-01
MO Center= 2.8D-01, -1.7D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.146377 4 Si s 131 -0.137817 5 C px
160 -0.134673 6 C px 283 -0.120170 15 H s
213 -0.119329 8 H s 303 -0.119035 17 H s
9 -0.112073 1 C pz 273 0.105870 14 H s
313 0.104400 18 H s 127 -0.098801 5 C px
Vector 24 Occ=2.000000D+00 E=-4.050525D-01
MO Center= 2.7D-01, -5.1D-02, 6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.141815 6 C pz 132 0.138951 5 C py
189 0.125447 7 C px 7 -0.118253 1 C px
36 0.116825 2 C px 343 0.113329 21 H s
213 0.104279 8 H s 273 0.103031 14 H s
313 0.103261 18 H s 158 -0.101700 6 C pz
Vector 25 Occ=2.000000D+00 E=-3.962419D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.176061 6 C px 131 0.174232 5 C px
303 -0.166176 17 H s 283 0.163496 15 H s
156 -0.125996 6 C px 127 0.124709 5 C px
164 -0.119726 6 C px 135 0.118723 5 C px
302 -0.118485 17 H s 282 0.116590 15 H s
Vector 26 Occ=2.000000D+00 E=-3.881188D-01
MO Center= 8.9D-01, 5.7D-01, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.204925 7 C px 343 0.177216 21 H s
185 0.145971 7 C px 193 0.142795 7 C px
342 0.129543 21 H s 36 -0.114270 2 C px
7 0.095592 1 C px 40 -0.094669 2 C px
131 -0.093299 5 C px 283 -0.091055 15 H s
Vector 27 Occ=2.000000D+00 E=-3.832193D-01
MO Center= 1.2D+00, 3.3D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.160444 6 C pz 132 0.151759 5 C py
190 -0.137673 7 C py 333 0.129156 20 H s
323 -0.127431 19 H s 166 0.121981 6 C pz
313 -0.120989 18 H s 273 0.120185 14 H s
136 0.115768 5 C py 263 -0.115809 13 H s
Vector 28 Occ=2.000000D+00 E=-3.758631D-01
MO Center= -1.6D+00, -3.4D-01, 3.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.175386 8 H s 9 0.163294 1 C pz
8 -0.131867 1 C py 92 0.127845 4 Si s
212 0.122275 8 H s 5 0.117460 1 C pz
65 -0.116280 3 O px 69 -0.112694 3 O px
13 0.108033 1 C pz 233 -0.105456 10 H s
Vector 29 Occ=2.000000D+00 E=-3.692868D-01
MO Center= -1.9D+00, -3.4D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175646 1 C py 223 -0.165042 9 H s
233 0.164433 10 H s 9 0.141930 1 C pz
4 0.125302 1 C py 12 0.121055 1 C py
222 -0.121019 9 H s 232 0.120586 10 H s
66 -0.115868 3 O py 70 -0.110247 3 O py
Vector 30 Occ=2.000000D+00 E=-3.187723D-01
MO Center= -4.9D-01, 1.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.232495 3 O px 65 0.213081 3 O px
7 0.151721 1 C px 61 0.145681 3 O px
191 -0.143381 7 C pz 72 -0.133698 3 O s
36 -0.128773 2 C px 93 0.119373 4 Si s
105 0.117561 4 Si pz 190 0.117826 7 C py
Vector 31 Occ=2.000000D+00 E=-3.155190D-01
MO Center= 2.7D-01, -1.7D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.157940 6 C py 104 0.147604 4 Si py
133 -0.141083 5 C pz 66 0.130525 3 O py
70 0.129892 3 O py 165 -0.126464 6 C py
105 0.119329 4 Si pz 137 -0.112910 5 C pz
67 0.105470 3 O pz 71 0.105204 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.912545D-01
MO Center= 4.0D-01, 3.0D-01, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.200183 2 C s 69 -0.161930 3 O px
191 -0.155125 7 C pz 65 -0.149249 3 O px
71 -0.136158 3 O pz 14 -0.134973 1 C s
67 -0.129825 3 O pz 190 0.127317 7 C py
195 -0.127613 7 C pz 105 0.125607 4 Si pz
Vector 33 Occ=2.000000D+00 E=-2.710528D-01
MO Center= -1.5D-01, -1.5D-01, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.247655 3 O py 70 0.248874 3 O py
67 0.198960 3 O pz 71 0.199730 3 O pz
62 0.171288 3 O py 63 0.137600 3 O pz
161 0.135921 6 C py 133 0.127593 5 C pz
120 -0.112936 4 Si dxy 165 0.112347 6 C py
Vector 34 Occ=0.000000D+00 E=-1.336687D-02
MO Center= 9.5D-01, -2.8D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.674319 4 Si s 14 1.528432 1 C s
110 1.133365 4 Si px 285 -1.112038 15 H s
305 -1.116924 17 H s 265 -0.976787 13 H s
295 -0.971379 16 H s 345 -0.960537 21 H s
275 -0.816389 14 H s 315 -0.808921 18 H s
Vector 35 Occ=0.000000D+00 E= 2.689032D-03
MO Center= -1.2D+00, -5.0D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.752802 1 C s 109 -4.305191 4 Si s
110 -1.428341 4 Si px 345 1.408681 21 H s
215 -1.382441 8 H s 305 1.112089 17 H s
285 1.105139 15 H s 245 -0.921219 11 H s
255 -0.921292 12 H s 44 0.842060 2 C px
Vector 36 Occ=0.000000D+00 E= 9.345577D-03
MO Center= 6.1D-01, -3.9D-01, 4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.908766 6 C s 138 2.871744 5 C s
275 -1.621845 14 H s 315 1.612797 18 H s
295 0.964203 16 H s 305 0.952909 17 H s
285 -0.938835 15 H s 265 -0.922512 13 H s
111 0.825607 4 Si py 245 0.823198 11 H s
Vector 37 Occ=0.000000D+00 E= 1.007544D-02
MO Center= -5.3D-01, 1.1D-01, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.527674 1 C s 196 2.197034 7 C s
43 -2.052780 2 C s 325 -1.376305 19 H s
335 -1.376588 20 H s 138 -1.307466 5 C s
265 1.297003 13 H s 295 1.262422 16 H s
167 -1.187094 6 C s 225 -1.188751 9 H s
Vector 38 Occ=0.000000D+00 E= 2.690957D-02
MO Center= 8.6D-01, 2.1D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.758874 4 Si s 14 4.501959 1 C s
43 -4.513776 2 C s 196 -4.005573 7 C s
285 -2.419903 15 H s 305 -2.402180 17 H s
245 1.272948 11 H s 255 1.278746 12 H s
325 1.250021 19 H s 335 1.241484 20 H s
Vector 39 Occ=0.000000D+00 E= 3.005583D-02
MO Center= -1.0D-02, 1.0D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.915002 4 Si s 345 2.740217 21 H s
112 2.594174 4 Si pz 215 2.375474 8 H s
275 -2.162073 14 H s 315 -2.145535 18 H s
111 -2.104824 4 Si py 14 -1.863834 1 C s
196 -1.751995 7 C s 44 -1.668744 2 C px
Vector 40 Occ=0.000000D+00 E= 3.524380D-02
MO Center= -3.2D-01, -3.9D-01, 4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.397097 6 C s 138 3.289408 5 C s
245 -2.680163 11 H s 255 2.693092 12 H s
305 2.207304 17 H s 285 -2.194102 15 H s
225 -1.652069 9 H s 235 1.604073 10 H s
45 -1.207068 2 C py 265 -1.197234 13 H s
Vector 41 Occ=0.000000D+00 E= 3.825706D-02
MO Center= 3.3D-01, 4.6D-01, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.868674 5 C s 325 2.868970 19 H s
335 -2.861780 20 H s 167 -2.754123 6 C s
315 -1.880540 18 H s 275 1.820453 14 H s
295 1.564421 16 H s 111 -1.507553 4 Si py
265 -1.497398 13 H s 255 -1.434338 12 H s
Vector 42 Occ=0.000000D+00 E= 4.186921D-02
MO Center= -2.4D-02, -4.8D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.983839 1 C s 43 -6.847627 2 C s
44 2.831347 2 C px 265 -2.677423 13 H s
295 -2.604274 16 H s 275 2.124702 14 H s
315 2.096320 18 H s 245 1.982768 11 H s
255 1.963520 12 H s 109 -1.810915 4 Si s
Vector 43 Occ=0.000000D+00 E= 4.937231D-02
MO Center= -1.3D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.159575 4 Si s 43 -8.254616 2 C s
14 3.836775 1 C s 215 -3.511152 8 H s
196 -3.463688 7 C s 275 -2.477190 14 H s
315 -2.416663 18 H s 255 1.517285 12 H s
245 1.454464 11 H s 110 1.160467 4 Si px
Vector 44 Occ=0.000000D+00 E= 5.908522D-02
MO Center= 3.1D-01, 4.8D-01, -5.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.661304 4 Si s 43 -5.993241 2 C s
345 -4.344580 21 H s 14 3.751201 1 C s
167 -3.192364 6 C s 138 -3.156860 5 C s
215 2.246168 8 H s 295 -1.971648 16 H s
265 -1.913568 13 H s 112 1.670952 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.288832D-02
MO Center= 1.7D-01, -8.0D-02, 7.2D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.907448 17 H s 285 3.827291 15 H s
225 -2.473616 9 H s 235 2.464429 10 H s
315 1.680991 18 H s 275 -1.665143 14 H s
295 1.645791 16 H s 265 -1.604305 13 H s
168 1.376524 6 C px 139 -1.354154 5 C px
Vector 46 Occ=0.000000D+00 E= 7.028898D-02
MO Center= 1.7D-01, 6.0D-01, -7.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.847791 20 H s 325 -3.770182 19 H s
315 -3.596164 18 H s 275 3.561324 14 H s
245 2.325741 11 H s 255 -2.322965 12 H s
138 -2.256835 5 C s 167 2.072230 6 C s
265 -1.569398 13 H s 295 1.491469 16 H s
Vector 47 Occ=0.000000D+00 E= 7.110945D-02
MO Center= 2.7D-01, -5.0D-02, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.362195 2 C s 109 4.192462 4 Si s
285 -2.859446 15 H s 305 -2.761185 17 H s
72 -2.659394 3 O s 14 -1.944729 1 C s
295 1.779661 16 H s 265 1.671900 13 H s
325 -1.573771 19 H s 106 -1.507416 4 Si px
Vector 48 Occ=0.000000D+00 E= 7.388153D-02
MO Center= 1.5D+00, 1.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.780088 4 Si s 138 -7.588903 5 C s
167 -7.405895 6 C s 110 6.341672 4 Si px
196 -4.339144 7 C s 285 -3.409559 15 H s
305 -3.344723 17 H s 14 -2.490759 1 C s
345 -2.092802 21 H s 169 -2.073899 6 C py
Vector 49 Occ=0.000000D+00 E= 7.716379D-02
MO Center= -4.2D-01, -7.6D-01, 9.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.741103 11 H s 255 -4.712479 12 H s
265 4.646352 13 H s 295 -4.475524 16 H s
225 -2.872433 9 H s 235 2.865824 10 H s
167 2.828662 6 C s 45 2.248318 2 C py
138 -2.144816 5 C s 315 1.889353 18 H s
Vector 50 Occ=0.000000D+00 E= 8.234537D-02
MO Center= -3.0D-01, -7.0D-02, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.012647 4 Si s 110 6.405125 4 Si px
14 -5.531993 1 C s 43 5.203483 2 C s
138 -4.437970 5 C s 167 -4.352543 6 C s
345 -3.389080 21 H s 196 -2.591365 7 C s
44 -2.360233 2 C px 46 -2.368115 2 C pz
Vector 51 Occ=0.000000D+00 E= 9.229168D-02
MO Center= 4.3D-01, 1.4D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 13.531415 4 Si pz 111 -10.915337 4 Si py
109 9.196350 4 Si s 14 -5.335082 1 C s
196 5.176694 7 C s 167 -4.271478 6 C s
138 -4.184112 5 C s 335 4.114123 20 H s
325 4.062379 19 H s 265 -3.807501 13 H s
Vector 52 Occ=0.000000D+00 E= 9.555865D-02
MO Center= -8.4D-02, 6.3D-02, -8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.613186 4 Si py 112 4.810393 4 Si pz
315 3.130126 18 H s 275 -3.112982 14 H s
295 2.499298 16 H s 265 -2.184376 13 H s
325 -1.738027 19 H s 335 1.622668 20 H s
235 -1.455801 10 H s 225 1.446296 9 H s
Vector 53 Occ=0.000000D+00 E= 9.737822D-02
MO Center= 6.3D-01, -2.8D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.266510 2 C s 110 5.855816 4 Si px
112 -4.372734 4 Si pz 111 3.679586 4 Si py
345 -3.679038 21 H s 14 -2.757393 1 C s
44 2.185160 2 C px 15 -2.029849 1 C px
275 -1.867050 14 H s 315 -1.867227 18 H s
Vector 54 Occ=0.000000D+00 E= 1.023788D-01
MO Center= 9.1D-01, 4.2D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.005574 4 Si s 196 -4.955881 7 C s
110 4.745345 4 Si px 138 -4.559396 5 C s
167 -4.091868 6 C s 112 3.520977 4 Si pz
141 3.409808 5 C pz 169 -3.335654 6 C py
265 -3.113069 13 H s 295 -2.754823 16 H s
Vector 55 Occ=0.000000D+00 E= 1.051460D-01
MO Center= 1.6D+00, 4.6D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.498541 6 C s 138 5.136716 5 C s
111 -2.652166 4 Si py 295 -2.501457 16 H s
169 -2.487507 6 C py 285 -2.456547 15 H s
305 2.199058 17 H s 141 -2.157784 5 C pz
112 -2.139825 4 Si pz 265 2.124091 13 H s
Vector 56 Occ=0.000000D+00 E= 1.126593D-01
MO Center= -4.6D-01, -2.0D-01, 2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.630061 4 Si s 14 13.645936 1 C s
43 -8.302119 2 C s 15 3.206207 1 C px
44 2.662298 2 C px 245 -2.410554 11 H s
255 -2.318543 12 H s 345 -2.220118 21 H s
285 -1.994651 15 H s 315 -1.990187 18 H s
Vector 57 Occ=0.000000D+00 E= 1.208522D-01
MO Center= -1.8D+00, -3.2D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.470819 4 Si s 14 -10.788929 1 C s
44 -8.761795 2 C px 43 8.432196 2 C s
15 -5.723768 1 C px 225 -2.968303 9 H s
17 -2.807345 1 C pz 235 -2.640271 10 H s
295 -2.536297 16 H s 265 -2.506799 13 H s
Vector 58 Occ=0.000000D+00 E= 1.223939D-01
MO Center= -7.9D-01, -4.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.320244 1 C py 235 -3.334190 10 H s
111 3.253115 4 Si py 305 2.964758 17 H s
225 2.927433 9 H s 112 2.860046 4 Si pz
45 -2.668241 2 C py 285 -2.680783 15 H s
17 2.274000 1 C pz 168 -2.179274 6 C px
Vector 59 Occ=0.000000D+00 E= 1.270712D-01
MO Center= -5.0D-02, -1.0D-01, 1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.930067 4 Si s 43 -11.045825 2 C s
110 5.729295 4 Si px 345 -4.513488 21 H s
167 -4.470423 6 C s 138 -4.422675 5 C s
285 -3.870218 15 H s 305 -3.806408 17 H s
255 3.511543 12 H s 245 3.453100 11 H s
Vector 60 Occ=0.000000D+00 E= 1.350465D-01
MO Center= -1.2D+00, -4.4D-01, 5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.040483 1 C s 196 -4.388809 7 C s
215 -3.661617 8 H s 255 3.003740 12 H s
245 2.988254 11 H s 265 2.560021 13 H s
285 -2.512453 15 H s 295 2.504403 16 H s
305 -2.444540 17 H s 235 -2.125963 10 H s
Vector 61 Occ=0.000000D+00 E= 1.409620D-01
MO Center= 3.9D-01, -5.9D-01, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.531357 5 C s 167 -10.314096 6 C s
111 -4.779952 4 Si py 112 -4.160706 4 Si pz
245 3.082415 11 H s 255 -3.095473 12 H s
295 2.963990 16 H s 265 -2.901478 13 H s
335 -2.027421 20 H s 325 1.969881 19 H s
Vector 62 Occ=0.000000D+00 E= 1.447352D-01
MO Center= -1.0D+00, -2.7D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.303761 1 C s 43 -9.452357 2 C s
44 8.559025 2 C px 215 -4.865058 8 H s
138 -4.438132 5 C s 167 -4.361471 6 C s
315 3.804417 18 H s 275 3.744437 14 H s
17 2.933222 1 C pz 15 2.801499 1 C px
Vector 63 Occ=0.000000D+00 E= 1.473868D-01
MO Center= -1.6D-01, 5.4D-01, -4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.064823 5 C s 167 -5.346570 6 C s
325 5.262058 19 H s 335 -4.791433 20 H s
112 -4.674701 4 Si pz 111 -3.718308 4 Si py
275 3.512548 14 H s 225 -3.246296 9 H s
235 3.235278 10 H s 315 -3.221657 18 H s
Vector 64 Occ=0.000000D+00 E= 1.487662D-01
MO Center= 1.5D+00, 5.0D-01, -8.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.002955 7 C s 43 -9.421009 2 C s
112 8.778532 4 Si pz 111 -8.162443 4 Si py
110 -7.863703 4 Si px 109 -3.830778 4 Si s
305 3.770005 17 H s 285 3.662746 15 H s
167 -2.927172 6 C s 345 2.926592 21 H s
Vector 65 Occ=0.000000D+00 E= 1.531490D-01
MO Center= -6.8D-01, 2.8D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.257636 1 C s 43 -14.063098 2 C s
44 8.003625 2 C px 167 -6.436396 6 C s
138 -6.241606 5 C s 109 5.937005 4 Si s
110 5.956018 4 Si px 15 5.020782 1 C px
315 3.484410 18 H s 275 3.419346 14 H s
Vector 66 Occ=0.000000D+00 E= 1.585430D-01
MO Center= 5.8D-01, -7.9D-01, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.981157 2 C s 14 -12.721865 1 C s
111 9.906778 4 Si py 112 -9.103929 4 Si pz
245 -5.956167 11 H s 295 5.854051 16 H s
110 5.589582 4 Si px 265 5.385367 13 H s
345 -5.193236 21 H s 196 -3.847585 7 C s
Vector 67 Occ=0.000000D+00 E= 1.587235D-01
MO Center= 7.4D-01, 3.8D-03, 8.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.335717 2 C s 112 -7.299531 4 Si pz
255 -7.073956 12 H s 275 6.427771 14 H s
315 -5.854208 18 H s 140 -4.646229 5 C py
245 4.522262 11 H s 14 -3.570158 1 C s
170 -3.443620 6 C pz 285 3.110144 15 H s
Vector 68 Occ=0.000000D+00 E= 1.673036D-01
MO Center= 6.9D-01, -2.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -11.305144 6 C s 138 10.816772 5 C s
169 -4.848087 6 C py 141 -4.137645 5 C pz
45 -3.962191 2 C py 140 -3.390293 5 C py
46 -3.119928 2 C pz 315 -2.919362 18 H s
170 -2.752827 6 C pz 275 2.604224 14 H s
Vector 69 Occ=0.000000D+00 E= 1.702174D-01
MO Center= -1.2D+00, -2.9D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.042516 2 C s 14 16.556944 1 C s
112 -9.138828 4 Si pz 111 7.460543 4 Si py
196 -6.987506 7 C s 109 -6.345183 4 Si s
167 5.999137 6 C s 138 5.735525 5 C s
44 5.188686 2 C px 345 -5.154433 21 H s
Vector 70 Occ=0.000000D+00 E= 1.722843D-01
MO Center= 7.1D-01, 1.0D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 64.174846 4 Si s 138 -18.634958 5 C s
167 -16.700982 6 C s 196 -16.093494 7 C s
112 12.350992 4 Si pz 111 -9.794767 4 Si py
14 -8.687826 1 C s 140 7.515526 5 C py
44 -5.728527 2 C px 275 -5.616279 14 H s
Vector 71 Occ=0.000000D+00 E= 1.732820D-01
MO Center= 9.4D-01, -3.0D-01, -5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.589128 4 Si s 167 -8.022875 6 C s
170 -6.293292 6 C pz 295 6.142393 16 H s
265 -5.753235 13 H s 315 -5.504151 18 H s
198 5.024277 7 C py 335 4.777257 20 H s
325 -4.593920 19 H s 196 -4.098822 7 C s
Vector 72 Occ=0.000000D+00 E= 1.812651D-01
MO Center= 1.2D+00, 6.9D-01, -7.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 34.331772 4 Si s 112 19.210229 4 Si pz
167 -17.953104 6 C s 138 -17.302328 5 C s
111 -15.755208 4 Si py 196 12.527767 7 C s
14 -11.511032 1 C s 44 -9.303194 2 C px
325 6.333221 19 H s 169 -5.913789 6 C py
Vector 73 Occ=0.000000D+00 E= 1.834057D-01
MO Center= 2.0D-01, -1.1D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.937526 17 H s 285 -6.540586 15 H s
109 -5.996620 4 Si s 138 5.905331 5 C s
168 -4.202347 6 C px 139 4.096923 5 C px
265 4.095376 13 H s 245 3.719823 11 H s
45 3.667695 2 C py 255 -3.380064 12 H s
Vector 74 Occ=0.000000D+00 E= 1.848964D-01
MO Center= 1.3D+00, 3.8D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.833947 4 Si s 110 14.203618 4 Si px
167 -8.145413 6 C s 138 -7.850742 5 C s
43 -5.020553 2 C s 196 -4.563174 7 C s
197 -4.078153 7 C px 169 -3.415871 6 C py
112 3.380948 4 Si pz 44 -3.077048 2 C px
Vector 75 Occ=0.000000D+00 E= 1.867048D-01
MO Center= -2.5D-01, 1.5D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 71.371463 4 Si s 138 -25.203948 5 C s
167 -24.922013 6 C s 43 -17.801948 2 C s
112 12.315677 4 Si pz 111 -10.131658 4 Si py
169 -7.883033 6 C py 141 7.462111 5 C pz
295 -6.251254 16 H s 265 -6.211867 13 H s
Vector 76 Occ=0.000000D+00 E= 1.904453D-01
MO Center= 4.4D-02, 5.3D-01, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -7.853992 6 C s 138 7.227679 5 C s
335 -5.325258 20 H s 325 5.104900 19 H s
275 -3.334860 14 H s 315 3.318894 18 H s
198 -2.789839 7 C py 199 -2.469549 7 C pz
168 1.880325 6 C px 139 -1.823801 5 C px
Vector 77 Occ=0.000000D+00 E= 1.967328D-01
MO Center= 8.7D-01, -6.7D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.935251 16 H s 265 6.781736 13 H s
245 5.118976 11 H s 255 -5.056744 12 H s
111 -4.570595 4 Si py 112 -3.595213 4 Si pz
45 3.020191 2 C py 170 2.738175 6 C pz
140 2.388898 5 C py 46 2.365039 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.036077D-01
MO Center= -5.2D-01, -1.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.898830 1 C s 109 -24.894089 4 Si s
112 -22.657109 4 Si pz 43 -19.377151 2 C s
111 18.568401 4 Si py 167 17.658802 6 C s
44 17.500827 2 C px 138 17.266632 5 C s
196 -17.265849 7 C s 15 8.567179 1 C px
Vector 79 Occ=0.000000D+00 E= 2.090559D-01
MO Center= -1.8D+00, -3.8D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.876659 11 H s 255 -5.839656 12 H s
45 3.968243 2 C py 225 -3.645637 9 H s
235 3.655094 10 H s 265 3.301068 13 H s
295 -3.264240 16 H s 46 3.190081 2 C pz
167 2.490259 6 C s 16 -1.943285 1 C py
Vector 80 Occ=0.000000D+00 E= 2.123435D-01
MO Center= 1.7D-01, -1.5D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 24.149295 4 Si pz 196 22.608480 7 C s
111 -19.981917 4 Si py 43 -14.266253 2 C s
109 13.183269 4 Si s 44 -11.360994 2 C px
167 -8.942156 6 C s 138 -8.839754 5 C s
110 -8.352364 4 Si px 14 -7.356684 1 C s
Vector 81 Occ=0.000000D+00 E= 2.277633D-01
MO Center= 5.4D-01, -3.3D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.118356 4 Si py 112 3.292375 4 Si pz
275 -3.236888 14 H s 315 3.202249 18 H s
274 -2.856026 14 H s 314 2.835322 18 H s
225 2.688198 9 H s 140 2.666363 5 C py
235 -2.679223 10 H s 170 2.555867 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.390464D-01
MO Center= -2.2D-03, 4.0D-02, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 33.148295 4 Si s 14 -24.729762 1 C s
43 21.853413 2 C s 110 9.534352 4 Si px
44 -8.991883 2 C px 15 -7.948668 1 C px
196 -7.475087 7 C s 167 -5.871375 6 C s
72 -5.814298 3 O s 138 -5.643624 5 C s
Vector 83 Occ=0.000000D+00 E= 2.430404D-01
MO Center= -1.3D+00, -4.7D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.708765 4 Si s 43 -36.963548 2 C s
14 24.928022 1 C s 167 -16.159154 6 C s
138 -15.521930 5 C s 112 8.342150 4 Si pz
111 -7.593834 4 Si py 15 7.310080 1 C px
110 5.291838 4 Si px 169 -5.173230 6 C py
Vector 84 Occ=0.000000D+00 E= 2.449358D-01
MO Center= 6.4D-01, -1.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.394852 4 Si s 196 -12.699582 7 C s
110 10.458901 4 Si px 111 8.109699 4 Si py
44 7.801955 2 C px 138 -5.623155 5 C s
112 -5.267798 4 Si pz 43 5.023276 2 C s
141 4.910042 5 C pz 285 -4.494623 15 H s
Vector 85 Occ=0.000000D+00 E= 2.455313D-01
MO Center= -1.8D-01, 3.4D-01, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 10.620513 4 Si pz 111 9.072638 4 Si py
138 -5.618570 5 C s 167 5.310115 6 C s
45 -4.959923 2 C py 169 4.283531 6 C py
335 4.243114 20 H s 325 -3.712278 19 H s
46 -3.673078 2 C pz 163 -3.680490 6 C s
Vector 86 Occ=0.000000D+00 E= 2.698917D-01
MO Center= -1.3D+00, -5.9D-01, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 40.800685 4 Si s 14 -16.578265 1 C s
44 -15.979131 2 C px 167 -9.395935 6 C s
138 -9.208891 5 C s 112 5.840461 4 Si pz
72 5.038714 3 O s 15 -4.913091 1 C px
111 -4.677755 4 Si py 46 4.390220 2 C pz
Vector 87 Occ=0.000000D+00 E= 2.910518D-01
MO Center= -1.9D+00, -1.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.304631 1 C s 43 -16.505783 2 C s
109 13.198599 4 Si s 196 9.289165 7 C s
167 -7.885754 6 C s 112 7.840892 4 Si pz
138 -7.855506 5 C s 10 6.370076 1 C s
111 -6.344596 4 Si py 15 4.055311 1 C px
Vector 88 Occ=0.000000D+00 E= 3.026101D-01
MO Center= -8.8D-01, -2.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.178002 2 C s 14 -23.998832 1 C s
109 -13.066916 4 Si s 196 9.422380 7 C s
39 9.075198 2 C s 10 -4.735231 1 C s
44 -4.245558 2 C px 93 -3.624919 4 Si s
15 -3.545045 1 C px 244 -3.213021 11 H s
Vector 89 Occ=0.000000D+00 E= 3.108229D-01
MO Center= 1.5D+00, -1.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 25.878945 5 C s 167 -25.890839 6 C s
169 -7.426234 6 C py 141 -6.782250 5 C pz
284 -4.522561 15 H s 304 4.531369 17 H s
107 -4.187112 4 Si py 111 -4.206249 4 Si py
134 3.906137 5 C s 163 -3.885437 6 C s
Vector 90 Occ=0.000000D+00 E= 3.242606D-01
MO Center= -7.3D-02, -8.7D-02, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -24.573086 4 Si s 14 22.705391 1 C s
44 12.570504 2 C px 112 -8.758589 4 Si pz
167 8.377073 6 C s 138 7.575089 5 C s
111 7.446654 4 Si py 72 5.295308 3 O s
196 5.241742 7 C s 15 4.663594 1 C px
Vector 91 Occ=0.000000D+00 E= 3.285980D-01
MO Center= -3.8D-01, 1.7D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.672651 5 C s 245 -3.183547 11 H s
255 3.053433 12 H s 45 -2.944620 2 C py
74 2.779954 3 O py 108 -2.465618 4 Si pz
46 -2.315795 2 C pz 107 -2.315966 4 Si py
75 2.166142 3 O pz 112 -2.157764 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.332024D-01
MO Center= 1.0D+00, 8.2D-01, -9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 40.317392 7 C s 138 -24.709293 5 C s
167 -24.586133 6 C s 112 20.415890 4 Si pz
109 19.504979 4 Si s 14 -18.130068 1 C s
111 -16.713982 4 Si py 44 -10.274272 2 C px
199 10.315651 7 C pz 198 -8.276788 7 C py
Vector 93 Occ=0.000000D+00 E= 3.479994D-01
MO Center= -6.4D-01, 4.4D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.309499 2 C s 196 -13.706410 7 C s
112 -4.835168 4 Si pz 72 -4.118212 3 O s
111 3.870395 4 Si py 73 3.483372 3 O px
324 3.269060 19 H s 334 3.254073 20 H s
192 -3.166512 7 C s 110 3.087009 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.585356D-01
MO Center= 4.2D-01, -1.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.610008 5 C s 167 14.565126 6 C s
93 -10.100311 4 Si s 109 -9.941423 4 Si s
196 5.849210 7 C s 14 -5.633264 1 C s
274 -3.969063 14 H s 314 -3.912515 18 H s
192 3.882539 7 C s 264 -3.533716 13 H s
Vector 95 Occ=0.000000D+00 E= 3.660219D-01
MO Center= 7.1D-01, 2.2D-02, -7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.968296 6 C s 138 13.302725 5 C s
111 -3.809736 4 Si py 335 -3.073551 20 H s
112 -3.048885 4 Si pz 325 3.046573 19 H s
107 2.832014 4 Si py 294 2.743300 16 H s
265 -2.692399 13 H s 264 -2.653535 13 H s
Vector 96 Occ=0.000000D+00 E= 3.755907D-01
MO Center= 1.1D+00, -4.1D-02, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.312646 4 Si s 138 -19.452358 5 C s
167 -18.778587 6 C s 14 -12.459426 1 C s
43 -11.077730 2 C s 112 10.022266 4 Si pz
44 -8.100513 2 C px 111 -8.059898 4 Si py
72 7.850718 3 O s 106 7.724444 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.857326D-01
MO Center= -1.4D-01, 1.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.823523 4 Si s 43 -17.767466 2 C s
72 6.650454 3 O s 167 -5.830743 6 C s
138 -4.914821 5 C s 112 4.391191 4 Si pz
196 -4.348806 7 C s 111 -3.805158 4 Si py
108 3.437874 4 Si pz 44 -3.125896 2 C px
Vector 98 Occ=0.000000D+00 E= 3.951641D-01
MO Center= -3.7D-02, -4.5D-02, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.614798 5 C s 167 -7.855907 6 C s
107 -3.737616 4 Si py 45 -3.609101 2 C py
108 -3.172281 4 Si pz 111 -2.970130 4 Si py
46 -2.917740 2 C pz 169 -2.841549 6 C py
112 -2.722923 4 Si pz 141 -2.723444 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.010157D-01
MO Center= -8.7D-01, 1.8D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.035086 5 C s 167 15.099214 6 C s
196 -12.705987 7 C s 109 -11.182612 4 Si s
73 -5.576162 3 O px 110 -4.624827 4 Si px
112 -4.624483 4 Si pz 43 -3.803808 2 C s
111 3.771396 4 Si py 168 -3.698073 6 C px
Vector 100 Occ=0.000000D+00 E= 4.322548D-01
MO Center= -7.8D-01, -3.9D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.286530 2 C s 14 19.141350 1 C s
93 -15.088032 4 Si s 72 10.083847 3 O s
109 -9.463604 4 Si s 110 -8.315468 4 Si px
196 7.585581 7 C s 10 6.111239 1 C s
106 5.713220 4 Si px 44 5.052217 2 C px
Vector 101 Occ=0.000000D+00 E= 4.394541D-01
MO Center= 2.4D-01, 1.0D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.133085 4 Si s 43 -18.037260 2 C s
93 15.100797 4 Si s 14 13.305272 1 C s
196 9.178051 7 C s 167 -8.611975 6 C s
138 -8.070176 5 C s 112 7.137596 4 Si pz
111 -5.987312 4 Si py 73 -5.106588 3 O px
Vector 102 Occ=0.000000D+00 E= 4.426840D-01
MO Center= -7.0D-01, -8.9D-02, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -5.992661 5 C s 134 5.559578 5 C s
167 5.528239 6 C s 163 -5.489515 6 C s
107 -2.973310 4 Si py 112 2.786448 4 Si pz
111 2.687598 4 Si py 108 -2.593675 4 Si pz
295 -2.370270 16 H s 16 2.220200 1 C py
Vector 103 Occ=0.000000D+00 E= 4.506747D-01
MO Center= -3.7D-01, 1.9D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.300907 4 Si s 72 -11.680926 3 O s
196 -10.984220 7 C s 110 9.587539 4 Si px
43 6.636160 2 C s 112 -6.349480 4 Si pz
39 6.166188 2 C s 106 -5.742577 4 Si px
111 5.513588 4 Si py 73 -3.141322 3 O px
Vector 104 Occ=0.000000D+00 E= 4.658135D-01
MO Center= -4.8D-01, -1.7D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.439001 11 H s 255 -4.423290 12 H s
111 -3.593021 4 Si py 45 3.552538 2 C py
134 -3.568877 5 C s 163 3.537128 6 C s
112 -3.269220 4 Si pz 265 2.831990 13 H s
46 2.794167 2 C pz 295 -2.794449 16 H s
Vector 105 Occ=0.000000D+00 E= 5.005436D-01
MO Center= -6.0D-01, -2.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.597285 4 Si py 112 2.223007 4 Si pz
325 -1.951084 19 H s 335 1.901507 20 H s
244 -1.659223 11 H s 254 1.645645 12 H s
16 1.527320 1 C py 168 -1.527322 6 C px
305 1.515849 17 H s 139 1.486791 5 C px
Vector 106 Occ=0.000000D+00 E= 5.063280D-01
MO Center= 1.3D+00, 1.7D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.356089 1 C s 109 -10.979364 4 Si s
196 -8.322332 7 C s 138 8.084703 5 C s
43 -7.998348 2 C s 112 -7.980814 4 Si pz
167 7.992832 6 C s 44 6.615575 2 C px
111 6.597926 4 Si py 140 -3.333801 5 C py
Vector 107 Occ=0.000000D+00 E= 5.119880D-01
MO Center= 4.4D-01, 4.9D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.432191 3 O s 39 -4.004355 2 C s
192 3.825001 7 C s 14 3.552972 1 C s
93 -3.457120 4 Si s 109 -2.751129 4 Si s
112 -2.613989 4 Si pz 197 -2.454422 7 C px
335 -2.456661 20 H s 325 -2.310134 19 H s
Vector 108 Occ=0.000000D+00 E= 5.157367D-01
MO Center= 3.9D-01, -3.8D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.580583 1 C s 93 10.450382 4 Si s
192 -7.996301 7 C s 39 -7.603703 2 C s
72 -6.315431 3 O s 138 6.141073 5 C s
167 6.028391 6 C s 196 -4.487858 7 C s
14 3.805766 1 C s 43 -3.613570 2 C s
Vector 109 Occ=0.000000D+00 E= 5.171183D-01
MO Center= 1.3D+00, 2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.192363 6 C pz 140 3.014007 5 C py
198 -2.870288 7 C py 295 -2.669796 16 H s
265 2.476872 13 H s 324 2.332338 19 H s
274 -2.271797 14 H s 334 -2.266334 20 H s
199 -2.190476 7 C pz 141 -2.151481 5 C pz
Vector 110 Occ=0.000000D+00 E= 5.215811D-01
MO Center= 6.1D-01, 4.5D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.373646 4 Si s 112 9.452240 4 Si pz
14 -8.391602 1 C s 111 -7.666612 4 Si py
93 -6.136219 4 Si s 10 -6.094721 1 C s
163 5.927840 6 C s 134 5.780397 5 C s
138 -4.877834 5 C s 196 -4.627124 7 C s
Vector 111 Occ=0.000000D+00 E= 5.246499D-01
MO Center= 1.1D+00, -1.6D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.804851 6 C s 138 9.561450 5 C s
107 -5.246492 4 Si py 108 -4.373098 4 Si pz
134 3.222248 5 C s 275 -3.140002 14 H s
315 3.103993 18 H s 163 -2.956395 6 C s
111 2.668300 4 Si py 165 -2.658151 6 C py
Vector 112 Occ=0.000000D+00 E= 5.340630D-01
MO Center= 4.8D-01, -2.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.453742 6 C s 134 6.181389 5 C s
138 4.543529 5 C s 167 -4.338938 6 C s
305 4.063636 17 H s 285 -3.899942 15 H s
168 -3.071335 6 C px 139 3.008143 5 C px
107 -2.680044 4 Si py 108 -2.019405 4 Si pz
Vector 113 Occ=0.000000D+00 E= 5.386384D-01
MO Center= -1.3D+00, -1.7D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.840856 1 C s 43 -14.131866 2 C s
109 -12.479494 4 Si s 10 7.525290 1 C s
44 7.090195 2 C px 72 5.878890 3 O s
93 -4.915575 4 Si s 112 -3.928626 4 Si pz
15 3.645970 1 C px 134 -3.367793 5 C s
Vector 114 Occ=0.000000D+00 E= 5.469641D-01
MO Center= 5.2D-01, -4.0D-02, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.043930 5 C s 163 -2.963405 6 C s
167 2.943289 6 C s 111 2.670114 4 Si py
314 2.306923 18 H s 325 -2.304192 19 H s
335 2.293478 20 H s 274 -2.249732 14 H s
138 -1.930547 5 C s 304 -1.712091 17 H s
Vector 115 Occ=0.000000D+00 E= 5.492239D-01
MO Center= -1.6D+00, -3.6D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.977444 4 Si s 14 -9.158191 1 C s
39 -8.033563 2 C s 196 8.037189 7 C s
93 7.392350 4 Si s 112 7.336773 4 Si pz
192 -6.438454 7 C s 138 -5.720908 5 C s
111 -5.688892 4 Si py 167 -5.209889 6 C s
Vector 116 Occ=0.000000D+00 E= 5.602396D-01
MO Center= -1.2D+00, -6.9D-02, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.230090 4 Si s 192 -7.953117 7 C s
10 6.168465 1 C s 39 -5.598671 2 C s
112 4.470817 4 Si pz 14 -4.359985 1 C s
43 -4.199633 2 C s 167 -3.662079 6 C s
111 -3.615238 4 Si py 138 -3.501253 5 C s
Vector 117 Occ=0.000000D+00 E= 5.686206D-01
MO Center= -5.0D-01, -3.6D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.288522 4 Si s 93 5.398032 4 Si s
14 -4.412654 1 C s 167 -4.243817 6 C s
138 -4.086802 5 C s 192 3.666976 7 C s
44 -3.557976 2 C px 255 3.252935 12 H s
245 3.160376 11 H s 15 -2.939505 1 C px
Vector 118 Occ=0.000000D+00 E= 5.695725D-01
MO Center= 6.4D-02, -3.3D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.264140 4 Si s 192 9.808417 7 C s
138 -9.365906 5 C s 167 -9.313585 6 C s
196 -8.535474 7 C s 134 7.178713 5 C s
39 -6.936575 2 C s 163 6.565065 6 C s
110 5.421980 4 Si px 10 4.357396 1 C s
Vector 119 Occ=0.000000D+00 E= 5.713526D-01
MO Center= -8.5D-01, 1.9D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.740731 4 Si s 225 2.714429 9 H s
235 -2.682575 10 H s 265 -1.924453 13 H s
12 -1.898777 1 C py 295 1.862633 16 H s
324 -1.698525 19 H s 13 -1.535917 1 C pz
224 -1.533585 9 H s 334 1.508150 20 H s
Vector 120 Occ=0.000000D+00 E= 5.728770D-01
MO Center= 3.4D-01, -2.5D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.118593 4 Si s 163 4.132806 6 C s
315 -3.165582 18 H s 275 2.980034 14 H s
134 -2.453795 5 C s 255 -2.229816 12 H s
245 1.891763 11 H s 45 1.843631 2 C py
170 -1.845725 6 C pz 325 -1.778982 19 H s
Vector 121 Occ=0.000000D+00 E= 5.804736D-01
MO Center= -1.1D+00, -6.1D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.545099 4 Si s 111 -4.255436 4 Si py
163 3.673778 6 C s 138 -2.873754 5 C s
45 2.478846 2 C py 93 -2.434483 4 Si s
46 2.364735 2 C pz 315 -2.221629 18 H s
224 -2.198726 9 H s 314 -2.156006 18 H s
Vector 122 Occ=0.000000D+00 E= 5.822410D-01
MO Center= 1.6D-01, 1.2D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.081487 4 Si s 93 -12.382095 4 Si s
192 11.119792 7 C s 134 9.517112 5 C s
167 -8.889926 6 C s 163 8.794431 6 C s
138 -8.572527 5 C s 43 -7.292997 2 C s
112 7.203432 4 Si pz 10 6.826904 1 C s
Vector 123 Occ=0.000000D+00 E= 5.872353D-01
MO Center= -1.8D-01, -4.1D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.409560 1 C s 43 -9.138794 2 C s
44 7.817582 2 C px 196 -7.294666 7 C s
163 6.857614 6 C s 134 6.739162 5 C s
10 4.514644 1 C s 93 -4.009480 4 Si s
192 -3.956583 7 C s 39 -2.835058 2 C s
Vector 124 Occ=0.000000D+00 E= 5.927507D-01
MO Center= 6.1D-01, -3.2D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.656260 6 C s 138 5.244487 5 C s
134 3.970117 5 C s 163 -3.588604 6 C s
265 -3.251411 13 H s 295 3.257846 16 H s
245 -2.703433 11 H s 304 2.702930 17 H s
244 2.607012 11 H s 254 -2.599536 12 H s
Vector 125 Occ=0.000000D+00 E= 6.067424D-01
MO Center= 1.0D+00, -3.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.030974 2 C s 109 16.366981 4 Si s
14 15.612017 1 C s 196 -12.226411 7 C s
134 10.598362 5 C s 93 -10.545376 4 Si s
163 10.543361 6 C s 44 7.667763 2 C px
110 5.505676 4 Si px 112 -4.675867 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.144115D-01
MO Center= 5.2D-01, 3.9D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.172168 2 C s 14 -6.385824 1 C s
39 5.735822 2 C s 134 -5.522471 5 C s
192 5.530368 7 C s 138 -4.822580 5 C s
163 -4.714811 6 C s 10 -4.365903 1 C s
167 -4.266916 6 C s 110 4.118182 4 Si px
Vector 127 Occ=0.000000D+00 E= 6.175300D-01
MO Center= 7.2D-01, -4.2D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -9.863654 6 C s 134 9.109830 5 C s
167 -7.807475 6 C s 138 7.171826 5 C s
304 3.420735 17 H s 107 -3.389197 4 Si py
284 -3.399932 15 H s 159 2.979694 6 C s
130 -2.753129 5 C s 108 -2.600476 4 Si pz
Vector 128 Occ=0.000000D+00 E= 6.198273D-01
MO Center= -1.1D-01, 3.5D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.095871 4 Si s 93 -9.325949 4 Si s
196 -9.068183 7 C s 39 -7.435278 2 C s
72 6.815010 3 O s 43 -5.946079 2 C s
163 3.896968 6 C s 134 3.876449 5 C s
199 -2.715885 7 C pz 44 -2.574586 2 C px
Vector 129 Occ=0.000000D+00 E= 6.492259D-01
MO Center= 2.5D-01, -5.4D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.756416 4 Si s 167 -21.219936 6 C s
43 -15.834404 2 C s 39 -12.018264 2 C s
72 8.882783 3 O s 93 -8.506134 4 Si s
111 -6.870408 4 Si py 192 6.845592 7 C s
112 6.613326 4 Si pz 14 6.272184 1 C s
Vector 130 Occ=0.000000D+00 E= 6.497119D-01
MO Center= 9.9D-02, 3.0D-01, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.617631 4 Si s 138 -21.427807 5 C s
43 -16.883686 2 C s 39 -13.270372 2 C s
93 -10.065366 4 Si s 72 9.987791 3 O s
112 8.594708 4 Si pz 14 7.480773 1 C s
192 7.413603 7 C s 10 6.469000 1 C s
Vector 131 Occ=0.000000D+00 E= 6.627831D-01
MO Center= -8.0D-01, -7.4D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -18.294314 4 Si s 196 -18.055680 7 C s
43 17.518859 2 C s 138 12.477312 5 C s
167 11.305252 6 C s 39 10.864082 2 C s
93 -10.711476 4 Si s 112 -10.384323 4 Si pz
10 9.236734 1 C s 14 8.900411 1 C s
Vector 132 Occ=0.000000D+00 E= 6.685390D-01
MO Center= -6.0D-01, -6.8D-02, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.893597 4 Si s 196 -9.031040 7 C s
14 -6.669869 1 C s 93 -4.621202 4 Si s
39 4.213218 2 C s 134 3.216131 5 C s
163 3.190245 6 C s 199 -2.738623 7 C pz
108 -2.589928 4 Si pz 112 -2.311957 4 Si pz
Vector 133 Occ=0.000000D+00 E= 6.894483D-01
MO Center= 9.1D-01, 8.5D-02, -8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.652382 5 C s 167 -9.273990 6 C s
163 -3.457830 6 C s 134 3.418236 5 C s
169 -3.016941 6 C py 141 -2.936423 5 C pz
264 -2.886913 13 H s 294 2.789990 16 H s
325 2.215754 19 H s 335 -2.186341 20 H s
Vector 134 Occ=0.000000D+00 E= 7.069956D-01
MO Center= 8.8D-01, 3.6D-01, -4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -14.947067 4 Si s 14 14.750002 1 C s
44 8.249193 2 C px 196 -7.934690 7 C s
112 -7.001873 4 Si pz 138 6.154991 5 C s
167 6.168911 6 C s 111 5.730623 4 Si py
108 -4.715379 4 Si pz 39 -4.552886 2 C s
Vector 135 Occ=0.000000D+00 E= 7.073247D-01
MO Center= 1.2D+00, 9.0D-03, 5.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.644569 6 C s 107 -2.171202 4 Si py
138 -2.169505 5 C s 111 2.040461 4 Si py
108 -2.013102 4 Si pz 164 1.581905 6 C px
135 -1.535398 5 C px 109 -1.346211 4 Si s
112 1.330280 4 Si pz 136 1.104888 5 C py
Vector 136 Occ=0.000000D+00 E= 7.155708D-01
MO Center= 1.1D+00, 2.0D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.900179 4 Si s 138 -14.334306 5 C s
167 -14.249842 6 C s 196 -12.788982 7 C s
43 8.063675 2 C s 110 4.513152 4 Si px
93 -3.829685 4 Si s 274 3.682589 14 H s
314 3.679517 18 H s 264 3.471896 13 H s
Vector 137 Occ=0.000000D+00 E= 7.340893D-01
MO Center= -1.7D+00, -4.6D-01, 5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.266088 2 C s 39 -17.299861 2 C s
14 -15.032890 1 C s 10 11.939008 1 C s
109 -9.782509 4 Si s 196 6.482145 7 C s
35 4.142144 2 C s 40 4.000067 2 C px
11 3.479903 1 C px 15 -3.445375 1 C px
Vector 138 Occ=0.000000D+00 E= 7.387038D-01
MO Center= -1.8D-03, 2.1D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.840744 2 C s 196 -12.473878 7 C s
109 -11.167108 4 Si s 112 -9.492802 4 Si pz
111 7.862546 4 Si py 138 7.813490 5 C s
167 7.822954 6 C s 14 -7.664245 1 C s
72 -4.928837 3 O s 110 4.200306 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.661973D-01
MO Center= 3.9D-01, -2.8D-01, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.075567 5 C s 167 -8.107323 6 C s
163 5.040537 6 C s 134 -5.005240 5 C s
130 1.973067 5 C s 159 -1.973286 6 C s
284 -1.835290 15 H s 304 1.785739 17 H s
314 1.406888 18 H s 274 -1.390747 14 H s
Vector 140 Occ=0.000000D+00 E= 7.737871D-01
MO Center= 4.5D-01, 2.2D-01, -2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.868257 3 O s 93 -13.171328 4 Si s
196 -13.212760 7 C s 10 10.346604 1 C s
39 -10.275615 2 C s 109 9.853149 4 Si s
106 7.057947 4 Si px 73 5.094228 3 O px
14 -4.739746 1 C s 110 -4.708416 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.792036D-01
MO Center= 7.2D-01, -1.6D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.026272 6 C s 138 8.796899 5 C s
111 -3.315753 4 Si py 112 -2.609980 4 Si pz
314 1.835129 18 H s 274 -1.779861 14 H s
107 1.728644 4 Si py 294 1.659387 16 H s
264 -1.627998 13 H s 304 1.613766 17 H s
Vector 142 Occ=0.000000D+00 E= 8.169600D-01
MO Center= -4.9D-01, 1.5D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.615476 4 Si s 167 11.528079 6 C s
138 10.601396 5 C s 14 9.971286 1 C s
109 -9.783429 4 Si s 196 -9.136424 7 C s
43 -8.623912 2 C s 73 -8.546526 3 O px
10 -6.858997 1 C s 106 -6.084142 4 Si px
Vector 143 Occ=0.000000D+00 E= 8.253378D-01
MO Center= -1.1D+00, -5.0D-01, 6.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.599413 5 C s 167 -7.412247 6 C s
264 -2.112754 13 H s 112 -2.068334 4 Si pz
111 -2.041446 4 Si py 294 1.967311 16 H s
284 -1.701458 15 H s 304 1.652912 17 H s
141 -1.482972 5 C pz 169 -1.425851 6 C py
Vector 144 Occ=0.000000D+00 E= 8.490237D-01
MO Center= 5.0D-01, 1.4D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.437534 2 C s 43 12.049038 2 C s
72 -11.338082 3 O s 14 -8.829224 1 C s
10 -6.093567 1 C s 35 -5.874429 2 C s
196 -4.474575 7 C s 75 -4.216794 3 O pz
138 4.173082 5 C s 74 3.548565 3 O py
Vector 145 Occ=0.000000D+00 E= 8.516055D-01
MO Center= -7.1D-01, 4.2D-02, -9.2D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.383335 6 C s 39 3.176844 2 C s
138 -2.784745 5 C s 107 2.465495 4 Si py
108 2.082725 4 Si pz 43 1.963838 2 C s
72 -1.610151 3 O s 14 -1.438582 1 C s
75 -1.134960 3 O pz 194 -0.873452 7 C py
Vector 146 Occ=0.000000D+00 E= 8.663576D-01
MO Center= 7.4D-01, 1.4D-01, 8.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.396066 2 C s 108 -2.780769 4 Si pz
167 -2.607717 6 C s 10 2.352021 1 C s
107 2.363111 4 Si py 138 -2.361959 5 C s
72 -2.319746 3 O s 196 2.226727 7 C s
112 2.193657 4 Si pz 111 -1.973270 4 Si py
Vector 147 Occ=0.000000D+00 E= 8.682122D-01
MO Center= 6.9D-01, 7.6D-01, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.300698 4 Si pz 112 -1.273388 4 Si pz
196 -1.260704 7 C s 138 1.243664 5 C s
43 -1.120270 2 C s 167 0.889350 6 C s
93 -0.834835 4 Si s 10 -0.821302 1 C s
72 0.777956 3 O s 106 0.696019 4 Si px
Vector 148 Occ=0.000000D+00 E= 8.995969D-01
MO Center= 6.4D-01, -1.3D-01, 3.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.896143 5 C s 167 -1.553123 6 C s
112 -1.443786 4 Si pz 106 -1.244541 4 Si px
72 -1.132183 3 O s 244 1.111407 11 H s
109 1.084120 4 Si s 111 -1.045227 4 Si py
14 -1.012090 1 C s 45 0.981305 2 C py
Vector 149 Occ=0.000000D+00 E= 9.017325D-01
MO Center= 4.2D-01, 1.7D-01, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.729088 4 Si px 109 -3.632383 4 Si s
72 3.434011 3 O s 14 3.013338 1 C s
39 -2.998974 2 C s 196 2.418600 7 C s
110 -1.896995 4 Si px 44 1.481313 2 C px
111 -1.479587 4 Si py 193 -1.364720 7 C px
Vector 150 Occ=0.000000D+00 E= 9.157939D-01
MO Center= -7.3D-01, -9.0D-02, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.492898 4 Si py 108 2.965814 4 Si pz
134 -2.186532 5 C s 163 2.101849 6 C s
74 -1.481178 3 O py 138 -1.409947 5 C s
167 1.379705 6 C s 45 1.320068 2 C py
75 -1.254750 3 O pz 194 -1.081959 7 C py
Vector 151 Occ=0.000000D+00 E= 9.419652D-01
MO Center= 6.6D-01, -3.0D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.450892 2 C s 72 -8.172492 3 O s
109 -7.635953 4 Si s 196 -6.777510 7 C s
93 5.856378 4 Si s 167 4.836866 6 C s
138 4.805953 5 C s 108 -4.152970 4 Si pz
192 -3.751946 7 C s 44 3.455781 2 C px
Vector 152 Occ=0.000000D+00 E= 9.540681D-01
MO Center= -1.4D+00, -4.5D-01, 5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.693854 2 C s 93 5.812722 4 Si s
109 5.180522 4 Si s 138 -4.802504 5 C s
167 -4.683550 6 C s 43 4.291388 2 C s
14 -3.908483 1 C s 72 -3.485532 3 O s
10 -3.237684 1 C s 108 2.997622 4 Si pz
Vector 153 Occ=0.000000D+00 E= 1.025321D+00
MO Center= -8.0D-01, -8.0D-02, 7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.834685 4 Si s 43 -9.568348 2 C s
93 6.281702 4 Si s 72 5.207462 3 O s
39 -4.764717 2 C s 167 -4.529956 6 C s
138 -4.491276 5 C s 196 -3.236122 7 C s
68 -3.042821 3 O s 44 -2.752473 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028961D+00
MO Center= -1.4D+00, -3.9D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.128138 5 C s 163 -2.991441 6 C s
45 1.474782 2 C py 223 1.311314 9 H s
233 -1.308162 10 H s 46 1.195694 2 C pz
167 1.193607 6 C s 138 -1.096342 5 C s
243 -1.092220 11 H s 253 1.078732 12 H s
Vector 155 Occ=0.000000D+00 E= 1.045187D+00
MO Center= -1.1D+00, -6.2D-01, 7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.423880 6 C s 41 3.274792 2 C py
134 -3.173290 5 C s 42 2.553663 2 C pz
107 2.223205 4 Si py 254 -1.659729 12 H s
108 1.596185 4 Si pz 244 1.588813 11 H s
12 -1.422511 1 C py 74 -1.275659 3 O py
Vector 156 Occ=0.000000D+00 E= 1.050068D+00
MO Center= 4.0D-02, -4.0D-02, 6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.382307 2 C s 192 -4.492886 7 C s
72 -4.159729 3 O s 134 3.100743 5 C s
163 3.031905 6 C s 68 -2.807137 3 O s
108 -2.775766 4 Si pz 14 2.272153 1 C s
107 2.161169 4 Si py 106 -2.050368 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.075572D+00
MO Center= 4.7D-01, 2.2D-03, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.357871 5 C s 167 -3.265217 6 C s
107 -2.681027 4 Si py 163 -2.469697 6 C s
134 2.288417 5 C s 108 -2.216274 4 Si pz
45 -1.457345 2 C py 135 -1.268540 5 C px
164 1.236891 6 C px 140 -1.230379 5 C py
Vector 158 Occ=0.000000D+00 E= 1.091045D+00
MO Center= -3.7D-01, -4.6D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.551315 2 C s 68 -4.319587 3 O s
109 4.250351 4 Si s 110 3.765189 4 Si px
106 -3.420852 4 Si px 192 3.298215 7 C s
93 2.606936 4 Si s 108 2.608768 4 Si pz
72 -2.467775 3 O s 196 -2.285304 7 C s
Vector 159 Occ=0.000000D+00 E= 1.094878D+00
MO Center= 8.3D-01, 2.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.017246 6 C pz 194 -1.832134 7 C py
136 1.778445 5 C py 325 -1.741914 19 H s
167 1.728616 6 C s 335 1.721097 20 H s
323 1.681912 19 H s 170 -1.655775 6 C pz
295 1.631608 16 H s 333 -1.616710 20 H s
Vector 160 Occ=0.000000D+00 E= 1.096307D+00
MO Center= -3.3D-01, -3.5D-02, 5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.674164 4 Si s 109 7.293556 4 Si s
196 -3.820783 7 C s 72 3.334061 3 O s
138 -3.000886 5 C s 167 -2.801510 6 C s
14 -2.760057 1 C s 122 -2.623280 4 Si dyy
124 -2.572911 4 Si dzz 106 2.559866 4 Si px
Vector 161 Occ=0.000000D+00 E= 1.106830D+00
MO Center= 4.0D-01, -2.5D-02, 5.9D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.305188 1 C s 43 -8.052116 2 C s
72 4.549519 3 O s 44 3.276528 2 C px
109 3.044748 4 Si s 68 -3.021486 3 O s
108 -2.437470 4 Si pz 106 2.220877 4 Si px
15 2.196419 1 C px 107 2.020411 4 Si py
Vector 162 Occ=0.000000D+00 E= 1.116966D+00
MO Center= -6.8D-01, -1.4D-01, 1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.252248 4 Si s 93 6.051542 4 Si s
196 -5.308810 7 C s 110 4.709314 4 Si px
167 -3.402665 6 C s 39 3.217463 2 C s
138 -3.211022 5 C s 72 -2.776224 3 O s
122 -2.402424 4 Si dyy 124 -2.308715 4 Si dzz
Vector 163 Occ=0.000000D+00 E= 1.121939D+00
MO Center= 1.1D+00, 5.0D-01, -5.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.474886 5 C s 163 -2.372310 6 C s
194 -1.339136 7 C py 195 -1.091344 7 C pz
130 -1.038780 5 C s 159 1.033459 6 C s
138 -1.003389 5 C s 182 0.885215 6 C dzz
166 -0.873383 6 C pz 167 0.873445 6 C s
Vector 164 Occ=0.000000D+00 E= 1.136790D+00
MO Center= -2.3D-01, 6.0D-03, 1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.935917 4 Si s 93 4.681956 4 Si s
43 -3.200529 2 C s 163 2.898656 6 C s
134 2.876502 5 C s 106 -2.803651 4 Si px
138 -2.702859 5 C s 167 -2.689322 6 C s
110 2.356264 4 Si px 39 -2.256262 2 C s
Vector 165 Occ=0.000000D+00 E= 1.144726D+00
MO Center= -6.4D-01, -3.8D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.786934 1 C py 164 1.707873 6 C px
135 -1.694161 5 C px 45 1.523117 2 C py
13 1.505788 1 C pz 305 1.277245 17 H s
46 1.226451 2 C pz 285 -1.225986 15 H s
303 -1.147619 17 H s 283 1.141114 15 H s
Vector 166 Occ=0.000000D+00 E= 1.148557D+00
MO Center= -1.6D-01, -1.9D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.590540 2 C s 109 -7.238559 4 Si s
72 -5.594411 3 O s 192 -5.228419 7 C s
43 4.466127 2 C s 35 -3.882495 2 C s
167 3.844438 6 C s 138 3.824452 5 C s
40 3.479247 2 C px 42 -3.165340 2 C pz
Vector 167 Occ=0.000000D+00 E= 1.163568D+00
MO Center= -1.0D+00, -4.2D-01, 5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.248033 1 C py 13 1.804840 1 C pz
104 1.559906 4 Si py 105 1.310307 4 Si pz
41 -1.290553 2 C py 54 1.242101 2 C dxy
223 1.232927 9 H s 233 -1.232548 10 H s
167 -1.186439 6 C s 244 -1.136468 11 H s
Vector 168 Occ=0.000000D+00 E= 1.172234D+00
MO Center= 1.8D-01, 2.4D-01, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.896253 4 Si s 93 5.267607 4 Si s
43 5.123707 2 C s 72 -3.791855 3 O s
68 3.264278 3 O s 10 2.534412 1 C s
14 -2.445001 1 C s 196 -1.724423 7 C s
92 -1.685141 4 Si s 110 1.683776 4 Si px
Vector 169 Occ=0.000000D+00 E= 1.173230D+00
MO Center= 7.5D-01, 3.2D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -2.824382 6 C s 134 2.761007 5 C s
107 -1.855992 4 Si py 167 -1.781543 6 C s
108 -1.754663 4 Si pz 138 1.488899 5 C s
137 -1.280013 5 C pz 109 1.224514 4 Si s
334 -1.225201 20 H s 168 1.139083 6 C px
Vector 170 Occ=0.000000D+00 E= 1.179996D+00
MO Center= -4.1D-01, -1.7D-02, 6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.371972 4 Si s 109 12.033759 4 Si s
14 -11.589872 1 C s 72 -8.629683 3 O s
44 -5.649397 2 C px 39 -5.222360 2 C s
68 5.171587 3 O s 43 5.105985 2 C s
73 -4.973586 3 O px 106 -3.858356 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.193683D+00
MO Center= 9.4D-01, -2.3D-01, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.468914 5 C s 163 -5.304548 6 C s
111 2.736730 4 Si py 165 -2.584275 6 C py
137 -2.551632 5 C pz 104 -2.320143 4 Si py
112 2.112051 4 Si pz 105 -1.979644 4 Si pz
152 1.693483 5 C dyz 141 1.593750 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200918D+00
MO Center= 9.4D-01, 3.6D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.088943 2 C s 72 -5.564939 3 O s
109 4.723398 4 Si s 93 4.210966 4 Si s
43 4.171952 2 C s 10 -1.893109 1 C s
196 -1.886118 7 C s 192 1.856182 7 C s
42 -1.688929 2 C pz 35 -1.565243 2 C s
Vector 173 Occ=0.000000D+00 E= 1.210790D+00
MO Center= 8.2D-01, -1.6D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 2.744606 6 C s 167 -2.534268 6 C s
134 -2.456065 5 C s 138 2.310524 5 C s
112 -1.436068 4 Si pz 274 -1.394565 14 H s
314 1.390704 18 H s 93 1.306563 4 Si s
165 1.240050 6 C py 168 1.214356 6 C px
Vector 174 Occ=0.000000D+00 E= 1.215299D+00
MO Center= 3.6D-01, 5.3D-01, -6.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.100042 4 Si s 72 -11.608837 3 O s
106 -5.881727 4 Si px 109 4.915017 4 Si s
73 -4.682070 3 O px 112 -4.413435 4 Si pz
110 4.072455 4 Si px 196 -3.940974 7 C s
111 3.917837 4 Si py 43 3.868485 2 C s
Vector 175 Occ=0.000000D+00 E= 1.226894D+00
MO Center= 5.7D-01, -7.0D-02, -7.8D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.462316 5 C s 163 -2.398863 6 C s
107 -2.061981 4 Si py 108 -1.319854 4 Si pz
167 -1.316085 6 C s 109 1.128065 4 Si s
164 -1.098321 6 C px 178 1.087759 6 C dxy
150 1.015538 5 C dxz 177 0.995393 6 C dxx
Vector 176 Occ=0.000000D+00 E= 1.234351D+00
MO Center= 8.3D-01, -3.5D-02, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.727985 4 Si s 14 -6.817457 1 C s
93 6.341393 4 Si s 72 -5.647901 3 O s
43 4.814654 2 C s 39 4.661731 2 C s
10 -3.462714 1 C s 112 3.346984 4 Si pz
138 -3.128722 5 C s 167 -2.991008 6 C s
Vector 177 Occ=0.000000D+00 E= 1.250976D+00
MO Center= -1.4D+00, -4.3D-01, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.170936 1 C s 43 -9.974600 2 C s
10 6.749903 1 C s 68 5.653606 3 O s
39 -4.520793 2 C s 44 3.340557 2 C px
109 2.957224 4 Si s 93 2.497024 4 Si s
192 2.376131 7 C s 11 2.165384 1 C px
Vector 178 Occ=0.000000D+00 E= 1.260809D+00
MO Center= -4.8D-01, -1.3D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.796129 4 Si py 112 2.271172 4 Si pz
134 1.746524 5 C s 163 -1.702067 6 C s
275 -1.291709 14 H s 315 1.292636 18 H s
70 1.226111 3 O py 74 -1.075720 3 O py
71 0.985784 3 O pz 135 -0.864503 5 C px
Vector 179 Occ=0.000000D+00 E= 1.262333D+00
MO Center= 2.9D-01, 3.5D-01, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.930360 2 C s 14 -5.237532 1 C s
192 3.860617 7 C s 167 -3.483721 6 C s
138 -3.441081 5 C s 44 -3.145578 2 C px
68 2.857766 3 O s 72 -2.820296 3 O s
108 2.436364 4 Si pz 39 2.201238 2 C s
Vector 180 Occ=0.000000D+00 E= 1.297993D+00
MO Center= -4.0D-01, -1.3D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.850909 2 C s 39 7.032202 2 C s
196 -6.849537 7 C s 72 -6.444743 3 O s
10 -5.799177 1 C s 14 -5.240967 1 C s
109 -4.627585 4 Si s 134 4.209680 5 C s
163 3.717863 6 C s 192 -2.678099 7 C s
Vector 181 Occ=0.000000D+00 E= 1.305326D+00
MO Center= -2.0D-01, -3.1D-01, 4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.716994 6 C s 134 6.279516 5 C s
104 -3.622986 4 Si py 165 -3.624791 6 C py
137 -3.303734 5 C pz 255 3.086443 12 H s
105 -2.956404 4 Si pz 245 -2.970346 11 H s
265 -2.407842 13 H s 295 2.303128 16 H s
Vector 182 Occ=0.000000D+00 E= 1.314524D+00
MO Center= 6.3D-01, 6.7D-01, -8.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.172215 7 C s 163 -6.918860 6 C s
134 -6.634113 5 C s 72 5.400174 3 O s
112 -4.939567 4 Si pz 195 4.797596 7 C pz
105 4.621974 4 Si pz 93 -4.452915 4 Si s
111 4.044747 4 Si py 123 3.987734 4 Si dyz
Vector 183 Occ=0.000000D+00 E= 1.337590D+00
MO Center= -7.6D-02, -1.6D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.454453 5 C s 163 -4.220058 6 C s
165 -1.990446 6 C py 104 -1.966372 4 Si py
137 -1.943128 5 C pz 105 -1.649919 4 Si pz
178 1.508647 6 C dxy 150 1.463455 5 C dxz
130 -1.328891 5 C s 138 1.312447 5 C s
Vector 184 Occ=0.000000D+00 E= 1.340455D+00
MO Center= -1.7D+00, -3.0D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.483872 4 Si s 10 -6.702555 1 C s
109 5.290128 4 Si s 192 4.296217 7 C s
11 -4.150800 1 C px 167 -3.756863 6 C s
138 -3.690915 5 C s 14 -3.406005 1 C s
72 -3.123723 3 O s 43 3.078976 2 C s
Vector 185 Occ=0.000000D+00 E= 1.365452D+00
MO Center= -9.0D-01, -3.6D-02, -1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.123508 4 Si s 93 6.181040 4 Si s
10 5.884857 1 C s 14 -5.204991 1 C s
138 -4.661904 5 C s 192 -4.299128 7 C s
39 -4.146376 2 C s 167 -3.849748 6 C s
40 3.550526 2 C px 112 3.063861 4 Si pz
Vector 186 Occ=0.000000D+00 E= 1.368407D+00
MO Center= 8.9D-01, -8.6D-02, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -5.334453 6 C s 134 5.178188 5 C s
167 -3.686587 6 C s 138 2.722247 5 C s
107 -2.353099 4 Si py 108 -2.114033 4 Si pz
137 -1.979964 5 C pz 165 -1.586442 6 C py
159 1.566401 6 C s 130 -1.518177 5 C s
Vector 187 Occ=0.000000D+00 E= 1.399703D+00
MO Center= -6.0D-01, -1.8D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.815184 5 C s 167 -2.707590 6 C s
254 -1.814210 12 H s 244 1.772930 11 H s
163 -1.678869 6 C s 136 -1.445248 5 C py
207 1.423073 7 C dxy 166 -1.330198 6 C pz
25 -1.285281 1 C dxy 208 1.200562 7 C dxz
Vector 188 Occ=0.000000D+00 E= 1.400473D+00
MO Center= 1.4D-01, 4.0D-02, -3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.313933 4 Si s 10 -5.672004 1 C s
39 4.737896 2 C s 93 4.613506 4 Si s
167 -4.397616 6 C s 138 -4.292307 5 C s
196 3.996211 7 C s 40 -3.868698 2 C px
11 -3.011861 1 C px 112 2.505664 4 Si pz
Vector 189 Occ=0.000000D+00 E= 1.404248D+00
MO Center= 4.8D-02, -5.8D-02, 5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 18.251772 4 Si s 72 -9.760652 3 O s
192 -7.098425 7 C s 39 7.030747 2 C s
134 -5.140033 5 C s 109 -4.884070 4 Si s
163 -4.842752 6 C s 10 4.608612 1 C s
119 -3.806448 4 Si dxx 6 -3.514340 1 C s
Vector 190 Occ=0.000000D+00 E= 1.415991D+00
MO Center= -1.9D-01, 1.1D-02, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.398367 4 Si s 10 -8.223321 1 C s
163 -6.041639 6 C s 134 -5.984647 5 C s
192 -5.256726 7 C s 6 4.818507 1 C s
39 -4.403372 2 C s 72 -4.265809 3 O s
14 -3.917414 1 C s 44 -3.559209 2 C px
Vector 191 Occ=0.000000D+00 E= 1.424216D+00
MO Center= 5.7D-01, 4.5D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.708486 5 C s 167 -4.535414 6 C s
134 3.112973 5 C s 107 -3.018641 4 Si py
163 -3.018795 6 C s 108 -2.492382 4 Si pz
207 1.978291 7 C dxy 333 -1.887716 20 H s
323 1.797302 19 H s 136 -1.787130 5 C py
Vector 192 Occ=0.000000D+00 E= 1.432908D+00
MO Center= 3.9D-01, 3.1D-01, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.061912 7 C s 109 -3.525270 4 Si s
93 -3.423132 4 Si s 10 3.293696 1 C s
134 3.135056 5 C s 163 2.983102 6 C s
106 -2.596962 4 Si px 193 -2.565041 7 C px
167 2.441717 6 C s 72 -2.374394 3 O s
Vector 193 Occ=0.000000D+00 E= 1.436393D+00
MO Center= 4.6D-01, -1.0D-02, 7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.213169 6 C s 134 4.081916 5 C s
167 -2.954351 6 C s 138 2.776905 5 C s
136 -1.960976 5 C py 166 -1.755444 6 C pz
159 1.693307 6 C s 151 -1.647846 5 C dyy
130 -1.593199 5 C s 284 -1.540660 15 H s
Vector 194 Occ=0.000000D+00 E= 1.438795D+00
MO Center= 1.0D+00, -2.5D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.362212 4 Si s 43 -5.620823 2 C s
138 -4.979384 5 C s 167 -4.724973 6 C s
196 4.179181 7 C s 93 -3.763357 4 Si s
112 3.328629 4 Si pz 111 -2.671271 4 Si py
72 2.402194 3 O s 179 -2.171697 6 C dxz
Vector 195 Occ=0.000000D+00 E= 1.451499D+00
MO Center= 2.8D-01, 1.4D-01, -4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.856810 6 C s 323 -2.260014 19 H s
293 2.133816 16 H s 163 2.009034 6 C s
194 1.972114 7 C py 324 -1.786693 19 H s
223 1.773167 9 H s 334 1.666728 20 H s
333 1.611268 20 H s 195 1.583442 7 C pz
Vector 196 Occ=0.000000D+00 E= 1.451918D+00
MO Center= 5.9D-01, 6.4D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.481374 4 Si s 196 3.989019 7 C s
138 -3.429261 5 C s 43 3.141791 2 C s
39 -3.110801 2 C s 167 -2.441637 6 C s
72 -2.387492 3 O s 193 2.226756 7 C px
263 -2.214841 13 H s 10 -2.163654 1 C s
Vector 197 Occ=0.000000D+00 E= 1.462198D+00
MO Center= -1.5D+00, -3.8D-01, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.054967 9 H s 233 -3.010172 10 H s
12 1.890636 1 C py 41 1.840364 2 C py
253 -1.817544 12 H s 243 1.807746 11 H s
134 -1.713942 5 C s 29 -1.674412 1 C dzz
166 1.663685 6 C pz 27 1.604813 1 C dyy
Vector 198 Occ=0.000000D+00 E= 1.465830D+00
MO Center= 8.9D-01, -1.9D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.638256 6 C px 135 2.496820 5 C px
303 2.197468 17 H s 283 -2.054950 15 H s
273 1.778642 14 H s 313 -1.786292 18 H s
167 1.769625 6 C s 304 1.588484 17 H s
274 1.491261 14 H s 314 -1.464530 18 H s
Vector 199 Occ=0.000000D+00 E= 1.467534D+00
MO Center= -1.7D+00, -5.8D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.212759 1 C s 39 -6.141389 2 C s
192 4.127333 7 C s 43 -3.650597 2 C s
214 -2.361241 8 H s 13 2.318611 1 C pz
213 -2.329818 8 H s 223 2.111566 9 H s
27 -2.088452 1 C dyy 6 -2.071529 1 C s
Vector 200 Occ=0.000000D+00 E= 1.477926D+00
MO Center= 7.7D-02, -2.5D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.229195 2 C py 243 2.217611 11 H s
253 -2.180912 12 H s 104 1.815133 4 Si py
42 1.804367 2 C pz 244 1.729940 11 H s
254 -1.602196 12 H s 177 1.566650 6 C dxx
137 1.485696 5 C pz 148 -1.471545 5 C dxx
Vector 201 Occ=0.000000D+00 E= 1.483855D+00
MO Center= -9.5D-01, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.124958 2 C s 109 4.291924 4 Si s
134 4.208215 5 C s 163 4.002956 6 C s
196 -3.423358 7 C s 40 2.553171 2 C px
39 -2.480353 2 C s 138 -2.239293 5 C s
167 -2.217359 6 C s 130 -2.056495 5 C s
Vector 202 Occ=0.000000D+00 E= 1.511363D+00
MO Center= -1.1D+00, -5.0D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.594061 4 Si s 39 11.090301 2 C s
43 8.895259 2 C s 192 3.614207 7 C s
112 -2.878671 4 Si pz 254 -2.791338 12 H s
93 -2.732152 4 Si s 244 -2.711320 11 H s
167 2.585087 6 C s 138 2.432604 5 C s
Vector 203 Occ=0.000000D+00 E= 1.514840D+00
MO Center= 6.8D-01, -7.6D-02, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.539370 6 C s 134 11.085719 5 C s
159 3.429755 6 C s 130 -3.313719 5 C s
177 3.025850 6 C dxx 148 -2.877909 5 C dxx
182 2.835827 6 C dzz 151 -2.729060 5 C dyy
104 -2.482805 4 Si py 138 2.360187 5 C s
Vector 204 Occ=0.000000D+00 E= 1.524560D+00
MO Center= 6.2D-01, 2.3D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.735246 4 Si s 72 -9.717768 3 O s
109 5.567592 4 Si s 192 -5.082734 7 C s
106 -5.019879 4 Si px 73 -3.835201 3 O px
14 -3.514349 1 C s 138 -2.954426 5 C s
43 2.707357 2 C s 6 -2.644575 1 C s
Vector 205 Occ=0.000000D+00 E= 1.546184D+00
MO Center= 4.7D-02, -9.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.961878 2 C s 109 -8.933948 4 Si s
134 -7.158011 5 C s 93 6.946510 4 Si s
163 -6.573502 6 C s 14 -6.257702 1 C s
10 5.899454 1 C s 72 -5.058293 3 O s
112 -4.160914 4 Si pz 111 3.365491 4 Si py
Vector 206 Occ=0.000000D+00 E= 1.557553D+00
MO Center= -9.1D-01, -2.2D-01, 2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.678247 4 Si s 39 -17.183325 2 C s
192 13.539960 7 C s 43 -12.131598 2 C s
93 -10.854659 4 Si s 167 -9.796034 6 C s
72 9.713603 3 O s 138 -9.682548 5 C s
14 9.069334 1 C s 10 8.907090 1 C s
Vector 207 Occ=0.000000D+00 E= 1.581773D+00
MO Center= -6.2D-01, -2.0D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.186027 6 C s 134 2.996319 5 C s
243 2.454507 11 H s 253 -2.407167 12 H s
25 2.224387 1 C dxy 54 2.190736 2 C dxy
138 1.839518 5 C s 26 1.742850 1 C dxz
41 1.723710 2 C py 167 -1.706109 6 C s
Vector 208 Occ=0.000000D+00 E= 1.589497D+00
MO Center= 1.4D-02, 2.2D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.085657 4 Si s 192 13.466207 7 C s
93 -12.986142 4 Si s 134 10.649302 5 C s
163 10.658627 6 C s 138 -7.114941 5 C s
167 -7.083677 6 C s 188 -5.285216 7 C s
43 -5.044266 2 C s 39 -4.570650 2 C s
Vector 209 Occ=0.000000D+00 E= 1.593510D+00
MO Center= 1.4D-01, 1.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.860470 4 Si s 134 -10.731662 5 C s
163 -10.599884 6 C s 109 -8.858547 4 Si s
192 7.571989 7 C s 10 -6.715160 1 C s
72 -4.884523 3 O s 196 4.346136 7 C s
130 4.014030 5 C s 159 3.952272 6 C s
Vector 210 Occ=0.000000D+00 E= 1.615576D+00
MO Center= -2.0D+00, -4.6D-01, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.425836 2 C s 109 -7.564094 4 Si s
14 7.313651 1 C s 43 6.423753 2 C s
10 6.359187 1 C s 163 6.324779 6 C s
134 6.232848 5 C s 93 -4.066238 4 Si s
72 -3.908906 3 O s 254 -3.581281 12 H s
Vector 211 Occ=0.000000D+00 E= 1.624808D+00
MO Center= 2.6D-01, 2.7D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.867322 7 C s 39 -9.293285 2 C s
112 6.634434 4 Si pz 163 -6.212387 6 C s
134 -6.142314 5 C s 111 -5.452541 4 Si py
167 -4.947345 6 C s 138 -4.914699 5 C s
93 4.868085 4 Si s 35 4.370434 2 C s
Vector 212 Occ=0.000000D+00 E= 1.634906D+00
MO Center= 9.9D-01, -2.6D-01, 3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.329617 5 C s 167 -9.045955 6 C s
134 5.176471 5 C s 163 -4.995095 6 C s
284 -2.788194 15 H s 264 -2.744024 13 H s
304 2.757141 17 H s 294 2.688801 16 H s
274 -2.591734 14 H s 314 2.538711 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657628D+00
MO Center= -1.4D-01, -4.5D-01, 5.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.384215 2 C s 109 16.284892 4 Si s
167 -9.529093 6 C s 138 -9.315171 5 C s
10 -8.905479 1 C s 35 -8.414048 2 C s
56 -5.681467 2 C dyy 58 -5.438843 2 C dzz
72 -5.049359 3 O s 53 -4.782869 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.680374D+00
MO Center= 1.1D-01, -1.4D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.043134 2 C s 93 13.987254 4 Si s
72 -8.034143 3 O s 10 -7.187165 1 C s
138 6.881410 5 C s 167 6.410735 6 C s
35 -5.602789 2 C s 134 -5.422374 5 C s
163 -4.756364 6 C s 109 -4.372832 4 Si s
Vector 215 Occ=0.000000D+00 E= 1.686322D+00
MO Center= 4.8D-01, 6.3D-01, -8.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.110452 7 C s 93 9.001309 4 Si s
72 -6.350764 3 O s 188 5.815144 7 C s
14 -4.957791 1 C s 167 -4.811096 6 C s
112 4.343421 4 Si pz 138 -4.239042 5 C s
39 4.182009 2 C s 192 -3.942041 7 C s
Vector 216 Occ=0.000000D+00 E= 1.689630D+00
MO Center= 9.7D-01, -8.8D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.164135 6 C s 134 7.863593 5 C s
159 6.676237 6 C s 130 -6.454687 5 C s
167 6.422103 6 C s 138 -6.356055 5 C s
153 -4.267613 5 C dzz 177 4.225644 6 C dxx
182 4.221224 6 C dzz 148 -4.123561 5 C dxx
Vector 217 Occ=0.000000D+00 E= 1.740978D+00
MO Center= 3.7D-01, 8.6D-02, -9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.615007 4 Si s 72 -7.438939 3 O s
68 5.862689 3 O s 106 -5.504305 4 Si px
73 -4.489486 3 O px 103 4.326657 4 Si px
39 -4.005348 2 C s 192 3.967483 7 C s
138 3.602070 5 C s 167 3.300807 6 C s
Vector 218 Occ=0.000000D+00 E= 1.763465D+00
MO Center= -2.7D-01, 1.7D-02, -2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.153758 1 C s 39 8.432463 2 C s
192 -6.397098 7 C s 10 -5.966097 1 C s
93 5.870294 4 Si s 72 -5.672933 3 O s
43 -5.078991 2 C s 109 -5.103225 4 Si s
44 4.679317 2 C px 188 3.838040 7 C s
Vector 219 Occ=0.000000D+00 E= 1.882659D+00
MO Center= 4.5D-01, 1.7D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.380107 4 Si s 39 7.968477 2 C s
68 -7.662824 3 O s 103 -6.186106 4 Si px
72 -5.427183 3 O s 10 -3.790349 1 C s
69 -3.718925 3 O px 192 -3.281009 7 C s
119 2.799143 4 Si dxx 188 2.803579 7 C s
Vector 220 Occ=0.000000D+00 E= 1.892695D+00
MO Center= -1.2D-01, 2.7D-02, -3.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.007864 5 C s 163 -4.937706 6 C s
130 -2.244104 5 C s 159 2.207056 6 C s
148 -1.838081 5 C dxx 177 1.834661 6 C dxx
182 1.617440 6 C dzz 151 -1.600020 5 C dyy
153 -1.529564 5 C dzz 180 1.449411 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.979512D+00
MO Center= -2.9D-01, 8.1D-02, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.261286 4 Si s 196 4.115100 7 C s
134 -3.539371 5 C s 163 -3.285204 6 C s
14 -2.943821 1 C s 39 -2.622488 2 C s
73 -2.453595 3 O px 44 -2.394846 2 C px
109 2.327267 4 Si s 112 2.078611 4 Si pz
Vector 222 Occ=0.000000D+00 E= 1.990197D+00
MO Center= 4.5D-01, 9.5D-02, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.502013 6 C s 134 3.339339 5 C s
104 -2.084778 4 Si py 120 -1.761829 4 Si dxy
105 -1.637311 4 Si pz 167 -1.320706 6 C s
121 -1.310917 4 Si dxz 138 1.286446 5 C s
124 -1.192154 4 Si dzz 122 1.080267 4 Si dyy
Vector 223 Occ=0.000000D+00 E= 2.086140D+00
MO Center= 2.2D-02, 4.6D-02, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.780799 2 C s 93 -4.709876 4 Si s
14 -4.002111 1 C s 68 -4.000003 3 O s
123 3.171071 4 Si dyz 109 2.934063 4 Si s
10 2.328152 1 C s 71 -2.141329 3 O pz
40 1.901435 2 C px 192 1.897609 7 C s
Vector 224 Occ=0.000000D+00 E= 2.123292D+00
MO Center= -3.1D-01, 2.8D-02, -4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.162825 4 Si dxy 121 1.715455 4 Si dxz
130 -1.267599 5 C s 159 1.248286 6 C s
54 1.193855 2 C dxy 56 1.172172 2 C dyy
58 -1.111032 2 C dzz 293 -1.077929 16 H s
153 -1.066772 5 C dzz 263 1.070414 13 H s
Vector 225 Occ=0.000000D+00 E= 2.158389D+00
MO Center= 5.5D-01, 2.5D-02, -2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.296263 4 Si s 121 -3.075526 4 Si dxz
14 2.671118 1 C s 120 2.558134 4 Si dxy
43 -1.561731 2 C s 72 -1.453093 3 O s
115 1.450286 4 Si dxz 273 -1.428553 14 H s
313 -1.428450 18 H s 40 -1.286228 2 C px
Vector 226 Occ=0.000000D+00 E= 2.184082D+00
MO Center= 1.6D-01, 6.9D-02, -7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.879417 4 Si dxy 121 1.732669 4 Si dxz
122 1.580584 4 Si dyy 124 -1.525623 4 Si dzz
70 1.098069 3 O py 177 -1.032171 6 C dxx
148 1.009448 5 C dxx 283 -0.969187 15 H s
303 0.955125 17 H s 71 0.913794 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.289303D+00
MO Center= -7.6D-01, -9.7D-04, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.195249 3 O s 43 -4.138855 2 C s
39 -3.667946 2 C s 196 2.324080 7 C s
40 -1.911146 2 C px 93 1.907078 4 Si s
42 1.787888 2 C pz 14 1.628605 1 C s
64 -1.572365 3 O s 86 -1.517655 3 O dyz
Vector 228 Occ=0.000000D+00 E= 2.515205D+00
MO Center= -4.2D-01, 1.0D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.853166 4 Si s 109 6.462616 4 Si s
72 6.367003 3 O s 43 -4.407714 2 C s
39 -4.203929 2 C s 92 3.497313 4 Si s
68 -3.332475 3 O s 69 -3.198245 3 O px
138 -2.554854 5 C s 167 -2.523580 6 C s
Vector 229 Occ=0.000000D+00 E= 2.607717D+00
MO Center= -1.1D+00, -4.4D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.872876 5 C s 167 -2.883441 6 C s
243 -2.204619 11 H s 253 2.211507 12 H s
223 1.884282 9 H s 233 -1.886179 10 H s
41 -1.613523 2 C py 111 -1.610357 4 Si py
12 1.388521 1 C py 42 -1.294104 2 C pz
Vector 230 Occ=0.000000D+00 E= 2.615967D+00
MO Center= 1.4D-01, -1.1D-02, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.720697 5 C s 167 -3.254595 6 C s
303 1.758051 17 H s 283 -1.648932 15 H s
223 1.588352 9 H s 233 -1.578294 10 H s
107 -1.566191 4 Si py 333 1.259741 20 H s
168 1.207537 6 C px 108 -1.186643 4 Si pz
Vector 231 Occ=0.000000D+00 E= 2.630290D+00
MO Center= 8.5D-01, 2.5D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.507546 4 Si s 43 11.205992 2 C s
14 -6.444586 1 C s 167 5.151738 6 C s
138 4.794981 5 C s 39 4.181975 2 C s
112 -4.000163 4 Si pz 196 -3.544451 7 C s
111 3.367709 4 Si py 72 -3.270082 3 O s
Vector 232 Occ=0.000000D+00 E= 2.764404D+00
MO Center= 8.6D-03, -1.2D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.787668 4 Si s 39 5.878318 2 C s
92 5.590145 4 Si s 109 5.426018 4 Si s
72 -5.254506 3 O s 119 -4.128126 4 Si dxx
124 -3.993417 4 Si dzz 122 -3.863075 4 Si dyy
196 -3.795082 7 C s 43 3.348132 2 C s
Vector 233 Occ=0.000000D+00 E= 2.785862D+00
MO Center= -1.1D+00, -3.8D-01, 4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.020028 4 Si s 213 -3.770344 8 H s
134 -3.454764 5 C s 163 -3.438097 6 C s
73 -3.254603 3 O px 92 3.053659 4 Si s
72 -3.005018 3 O s 39 -2.797855 2 C s
122 -2.763916 4 Si dyy 124 -2.633421 4 Si dzz
Vector 234 Occ=0.000000D+00 E= 2.824217D+00
MO Center= 1.2D+00, 4.0D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -2.588504 18 H s 273 2.575290 14 H s
163 -2.062460 6 C s 134 1.994139 5 C s
333 -1.912620 20 H s 323 1.851917 19 H s
130 -1.816742 5 C s 159 1.796873 6 C s
135 1.483342 5 C px 138 1.441853 5 C s
Vector 235 Occ=0.000000D+00 E= 2.832201D+00
MO Center= 5.8D-01, 2.1D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.832804 2 C s 343 -2.496210 21 H s
213 2.422079 8 H s 193 2.181439 7 C px
293 -2.192116 16 H s 263 -2.144985 13 H s
167 -2.102389 6 C s 43 2.058557 2 C s
138 -2.013666 5 C s 72 -1.620097 3 O s
Vector 236 Occ=0.000000D+00 E= 2.843928D+00
MO Center= 3.2D-01, 1.3D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 2.014710 20 H s 293 1.800286 16 H s
323 -1.795098 19 H s 263 -1.757615 13 H s
273 1.740107 14 H s 295 -1.708780 16 H s
166 -1.610208 6 C pz 265 1.608664 13 H s
136 -1.572043 5 C py 313 -1.558535 18 H s
Vector 237 Occ=0.000000D+00 E= 2.848996D+00
MO Center= 1.8D+00, 1.4D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.853719 4 Si s 283 3.293002 15 H s
303 3.245861 17 H s 43 -3.172349 2 C s
103 2.654924 4 Si px 343 2.523764 21 H s
39 2.155301 2 C s 68 2.098181 3 O s
130 -2.066264 5 C s 188 -2.067099 7 C s
Vector 238 Occ=0.000000D+00 E= 2.868576D+00
MO Center= 9.2D-02, -1.4D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.528978 4 Si s 43 8.586359 2 C s
14 -7.800715 1 C s 109 -7.078090 4 Si s
72 -4.881230 3 O s 293 -2.684278 16 H s
263 -2.607347 13 H s 68 2.356020 3 O s
134 -2.264367 5 C s 163 -2.256276 6 C s
Vector 239 Occ=0.000000D+00 E= 2.890274D+00
MO Center= -1.1D+00, -5.1D-01, 6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.385232 11 H s 253 -2.370464 12 H s
233 -1.688224 10 H s 223 1.632032 9 H s
41 1.420080 2 C py 245 -1.388775 11 H s
255 1.370959 12 H s 313 -1.308361 18 H s
273 1.225849 14 H s 45 -1.202512 2 C py
Vector 240 Occ=0.000000D+00 E= 2.936021D+00
MO Center= -1.6D+00, -1.5D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.031488 4 Si s 14 6.599562 1 C s
43 -4.789670 2 C s 223 2.999534 9 H s
233 2.986245 10 H s 72 -2.715515 3 O s
10 -2.603878 1 C s 73 -2.314820 3 O px
109 -2.272597 4 Si s 35 1.991788 2 C s
Vector 241 Occ=0.000000D+00 E= 2.975170D+00
MO Center= -1.9D+00, -7.6D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.583606 2 C s 109 -5.566311 4 Si s
112 -4.041196 4 Si pz 111 3.308180 4 Si py
243 2.882455 11 H s 253 2.874661 12 H s
44 2.792612 2 C px 196 -2.247005 7 C s
167 2.173665 6 C s 138 2.133434 5 C s
Vector 242 Occ=0.000000D+00 E= 3.093531D+00
MO Center= -1.4D+00, -2.8D-01, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.684290 4 Si s 72 -7.623624 3 O s
43 7.047261 2 C s 68 6.726230 3 O s
14 -4.055346 1 C s 10 -3.807203 1 C s
106 -2.108565 4 Si px 243 1.863587 11 H s
253 1.866705 12 H s 223 1.759240 9 H s
Vector 243 Occ=0.000000D+00 E= 3.127670D+00
MO Center= 1.3D+00, -1.4D-02, -2.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.849239 6 C s 138 -3.445756 5 C s
163 -3.034516 6 C s 134 2.867364 5 C s
104 -2.365322 4 Si py 313 2.256398 18 H s
273 -2.140439 14 H s 293 1.838834 16 H s
105 -1.704242 4 Si pz 263 -1.631463 13 H s
Vector 244 Occ=0.000000D+00 E= 3.136268D+00
MO Center= 1.2D+00, 5.2D-01, -5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.761241 7 C s 138 -3.336471 5 C s
192 -3.005942 7 C s 167 -2.861858 6 C s
93 -2.647761 4 Si s 105 -2.461355 4 Si pz
333 2.452082 20 H s 323 2.369919 19 H s
112 2.132050 4 Si pz 134 2.127820 5 C s
Vector 245 Occ=0.000000D+00 E= 3.174667D+00
MO Center= 9.3D-01, 3.0D-01, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.777708 4 Si s 43 2.138098 2 C s
10 1.907306 1 C s 109 -1.299096 4 Si s
14 -1.286162 1 C s 192 -1.283667 7 C s
273 -1.189679 14 H s 313 -1.176712 18 H s
323 -1.182289 19 H s 333 -1.175082 20 H s
Vector 246 Occ=0.000000D+00 E= 3.188922D+00
MO Center= 1.3D+00, -4.4D-02, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.224295 16 H s 263 2.039019 13 H s
283 1.598319 15 H s 313 1.456773 18 H s
333 -1.383439 20 H s 166 1.349326 6 C pz
181 -1.269352 6 C dyz 303 -1.195390 17 H s
136 1.127022 5 C py 273 -1.068913 14 H s
Vector 247 Occ=0.000000D+00 E= 3.192547D+00
MO Center= -3.0D-01, 8.1D-02, 8.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.120609 15 H s 303 -2.504196 17 H s
138 2.275611 5 C s 167 -1.989042 6 C s
130 -1.924189 5 C s 159 1.641146 6 C s
323 -1.634791 19 H s 293 -1.547705 16 H s
148 -1.538728 5 C dxx 223 1.371745 9 H s
Vector 248 Occ=0.000000D+00 E= 3.196343D+00
MO Center= 1.4D+00, 4.9D-01, -5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.265137 21 H s 188 -2.849710 7 C s
196 2.858494 7 C s 303 -2.516421 17 H s
206 -2.216221 7 C dxx 333 2.144226 20 H s
323 2.004611 19 H s 43 1.770909 2 C s
104 1.708146 4 Si py 123 -1.672686 4 Si dyz
Vector 249 Occ=0.000000D+00 E= 3.212689D+00
MO Center= -2.4D+00, -5.9D-01, 6.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.683497 8 H s 43 -2.221331 2 C s
10 -1.824573 1 C s 109 1.451430 4 Si s
273 -1.346948 14 H s 313 -1.327139 18 H s
93 1.262252 4 Si s 14 1.153398 1 C s
28 1.114220 1 C dyz 130 1.109051 5 C s
Vector 250 Occ=0.000000D+00 E= 3.219644D+00
MO Center= -1.1D+00, -5.0D-02, 1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.149688 5 C s 167 -2.155212 6 C s
303 -2.025388 17 H s 283 1.985215 15 H s
159 1.873119 6 C s 130 -1.854282 5 C s
313 -1.690273 18 H s 273 1.640426 14 H s
263 1.530694 13 H s 293 -1.531121 16 H s
Vector 251 Occ=0.000000D+00 E= 3.240832D+00
MO Center= 3.1D-01, -4.1D-02, 5.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.495195 3 O s 109 4.144172 4 Si s
72 -2.837613 3 O s 93 2.660947 4 Si s
273 2.368238 14 H s 313 2.333425 18 H s
73 -1.409561 3 O px 323 -1.350854 19 H s
333 -1.338149 20 H s 103 1.320975 4 Si px
Vector 252 Occ=0.000000D+00 E= 3.248273D+00
MO Center= 1.3D+00, -2.7D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.370571 13 H s 293 -2.342368 16 H s
182 1.058918 6 C dzz 130 -0.991531 5 C s
153 -0.980621 5 C dzz 273 0.982644 14 H s
159 0.938964 6 C s 151 -0.910954 5 C dyy
313 -0.896001 18 H s 152 0.856792 5 C dyz
Vector 253 Occ=0.000000D+00 E= 3.272815D+00
MO Center= -1.8D-01, 1.6D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.819899 3 O s 43 5.692886 2 C s
72 -5.632608 3 O s 93 3.336777 4 Si s
14 -3.029019 1 C s 39 2.773579 2 C s
40 1.916696 2 C px 103 1.693958 4 Si px
323 1.594338 19 H s 10 1.579137 1 C s
Vector 254 Occ=0.000000D+00 E= 3.280099D+00
MO Center= 4.2D-02, -3.1D-01, 4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.087274 12 H s 243 1.030210 11 H s
333 0.893945 20 H s 323 -0.763094 19 H s
41 0.756082 2 C py 163 0.749402 6 C s
134 -0.728219 5 C s 175 0.615805 6 C dyz
54 0.603215 2 C dxy 56 -0.604955 2 C dyy
Vector 255 Occ=0.000000D+00 E= 3.320219D+00
MO Center= 1.0D+00, 2.8D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.014787 4 Si s 93 -2.645757 4 Si s
103 -2.594635 4 Si px 119 1.915957 4 Si dxx
69 -1.591419 3 O px 167 -1.560801 6 C s
138 -1.521334 5 C s 92 -1.507703 4 Si s
192 1.409272 7 C s 10 -1.393253 1 C s
Vector 256 Occ=0.000000D+00 E= 3.328178D+00
MO Center= 7.7D-02, -5.7D-02, 4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.879596 13 H s 293 -0.837181 16 H s
253 -0.801076 12 H s 166 0.796204 6 C pz
243 0.792723 11 H s 136 0.752288 5 C py
313 0.705695 18 H s 41 0.690199 2 C py
111 0.686379 4 Si py 303 0.664412 17 H s
Vector 257 Occ=0.000000D+00 E= 3.395593D+00
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.567070 1 C s 283 -1.461196 15 H s
120 -1.274803 4 Si dxy 323 1.231370 19 H s
196 -1.180682 7 C s 138 1.159664 5 C s
135 0.945813 5 C px 68 0.934664 3 O s
150 -0.888692 5 C dxz 188 -0.861681 7 C s
Vector 258 Occ=0.000000D+00 E= 3.396125D+00
MO Center= 5.5D-01, 2.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.666089 1 C s 196 -2.497812 7 C s
68 2.040650 3 O s 333 1.940156 20 H s
188 -1.917603 7 C s 40 1.873508 2 C px
11 1.659824 1 C px 343 1.602136 21 H s
93 -1.580663 4 Si s 167 1.578491 6 C s
Vector 259 Occ=0.000000D+00 E= 3.404655D+00
MO Center= 1.1D+00, -5.4D-02, 7.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.299033 6 C s 303 -2.163387 17 H s
138 -2.066246 5 C s 159 1.899326 6 C s
283 1.819702 15 H s 130 -1.673687 5 C s
313 -1.538270 18 H s 161 -1.494795 6 C py
263 1.444764 13 H s 133 -1.400872 5 C pz
Vector 260 Occ=0.000000D+00 E= 3.411471D+00
MO Center= 6.7D-01, 4.6D-01, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.593159 1 C s 40 2.774683 2 C px
93 -2.712736 4 Si s 343 -1.901664 21 H s
11 1.800621 1 C px 43 1.749534 2 C s
14 -1.700311 1 C s 193 1.383984 7 C px
283 1.269210 15 H s 109 1.195574 4 Si s
Vector 261 Occ=0.000000D+00 E= 3.475562D+00
MO Center= -1.9D+00, -5.3D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.198951 1 C dxy 41 -1.140323 2 C py
26 0.987373 1 C dxz 253 0.987500 12 H s
42 -0.970221 2 C pz 243 -0.970153 11 H s
134 -0.851036 5 C s 137 0.842416 5 C pz
165 0.838441 6 C py 19 -0.818507 1 C dxy
Vector 262 Occ=0.000000D+00 E= 3.488515D+00
MO Center= -1.1D+00, -2.7D-01, 3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.948925 2 C s 10 -5.411963 1 C s
109 -5.148900 4 Si s 43 4.626956 2 C s
93 3.910344 4 Si s 72 -3.845836 3 O s
11 -3.261797 1 C px 14 -2.427065 1 C s
167 2.159692 6 C s 138 2.108688 5 C s
Vector 263 Occ=0.000000D+00 E= 3.515447D+00
MO Center= -1.9D+00, -4.4D-01, 5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.106868 3 O s 39 -2.766733 2 C s
10 2.326832 1 C s 93 -1.942270 4 Si s
42 1.823543 2 C pz 35 1.574396 2 C s
253 -1.505343 12 H s 38 1.488833 2 C pz
134 1.476940 5 C s 243 -1.457905 11 H s
Vector 264 Occ=0.000000D+00 E= 3.517717D+00
MO Center= 8.7D-01, 1.4D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.144867 6 C s 134 -2.697066 5 C s
167 1.551192 6 C s 138 -1.503343 5 C s
104 1.333759 4 Si py 136 1.226910 5 C py
149 -1.160790 5 C dxy 207 -1.129858 7 C dxy
124 1.122136 4 Si dzz 263 1.108443 13 H s
Vector 265 Occ=0.000000D+00 E= 3.529919D+00
MO Center= 2.4D-01, -7.7D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.170582 7 C s 196 -3.038275 7 C s
43 2.956051 2 C s 134 2.929997 5 C s
163 2.857831 6 C s 123 -2.113160 4 Si dyz
14 -1.767894 1 C s 105 -1.764393 4 Si pz
138 1.721745 5 C s 167 1.671299 6 C s
Vector 266 Occ=0.000000D+00 E= 3.551942D+00
MO Center= -6.9D-01, -1.0D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.726236 3 O s 192 4.305832 7 C s
39 -3.702561 2 C s 196 3.044040 7 C s
57 2.295603 2 C dyz 138 -2.050972 5 C s
167 -1.897702 6 C s 35 1.815003 2 C s
42 1.772545 2 C pz 109 1.610925 4 Si s
Vector 267 Occ=0.000000D+00 E= 3.559961D+00
MO Center= 7.5D-01, 1.4D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.302485 6 C s 134 3.252259 5 C s
167 -2.366330 6 C s 138 2.196495 5 C s
104 -2.001612 4 Si py 165 -1.632654 6 C py
137 -1.621251 5 C pz 105 -1.581403 4 Si pz
107 -1.184594 4 Si py 150 1.037271 5 C dxz
Vector 268 Occ=0.000000D+00 E= 3.566655D+00
MO Center= 3.3D-01, -1.7D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.867495 13 H s 293 -1.840555 16 H s
163 1.666814 6 C s 134 -1.643669 5 C s
162 1.564174 6 C pz 132 1.492968 5 C py
233 1.325962 10 H s 223 -1.306462 9 H s
136 1.232526 5 C py 166 1.170702 6 C pz
Vector 269 Occ=0.000000D+00 E= 3.570949D+00
MO Center= -1.8D+00, -3.4D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.269937 7 C s 13 1.950539 1 C pz
28 -1.869904 1 C dyz 223 1.839919 9 H s
233 1.770617 10 H s 55 1.562952 2 C dxz
12 -1.499746 1 C py 9 1.467587 1 C pz
213 -1.428711 8 H s 196 -1.230324 7 C s
Vector 270 Occ=0.000000D+00 E= 3.577432D+00
MO Center= 3.5D-01, 3.9D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.772710 19 H s 131 -1.556913 5 C px
273 -1.511731 14 H s 283 1.473751 15 H s
192 -1.369521 7 C s 223 1.209178 9 H s
343 -1.211915 21 H s 253 1.127350 12 H s
313 1.128653 18 H s 42 -1.113346 2 C pz
Vector 271 Occ=0.000000D+00 E= 3.577908D+00
MO Center= 6.4D-01, -4.8D-02, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.981716 7 C s 343 1.949657 21 H s
39 -1.560158 2 C s 333 -1.476696 20 H s
189 -1.455678 7 C px 72 1.408375 3 O s
193 -1.409272 7 C px 303 -1.414579 17 H s
160 1.402105 6 C px 206 -1.224967 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.596751D+00
MO Center= 4.6D-01, 4.8D-01, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.081998 4 Si s 192 2.620912 7 C s
72 2.366109 3 O s 43 -2.018029 2 C s
39 -1.957980 2 C s 10 1.920096 1 C s
189 1.861108 7 C px 93 -1.704560 4 Si s
343 -1.701062 21 H s 208 -1.492118 7 C dxz
Vector 273 Occ=0.000000D+00 E= 3.597973D+00
MO Center= -6.1D-01, -3.2D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.352172 10 H s 223 2.169801 9 H s
283 -1.874426 15 H s 8 1.838858 1 C py
131 1.587861 5 C px 303 1.542296 17 H s
9 1.461161 1 C pz 160 -1.320545 6 C px
12 1.303869 1 C py 13 1.131602 1 C pz
Vector 274 Occ=0.000000D+00 E= 3.617315D+00
MO Center= 1.9D-01, 3.0D-01, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.044371 19 H s 333 -1.821682 20 H s
190 -1.727880 7 C py 54 -1.465570 2 C dxy
263 -1.436727 13 H s 303 -1.372017 17 H s
191 -1.322927 7 C pz 132 -1.301591 5 C py
283 1.247777 15 H s 293 1.228654 16 H s
Vector 275 Occ=0.000000D+00 E= 3.619805D+00
MO Center= 9.3D-01, -2.0D-02, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.058060 1 C s 181 1.828927 6 C dyz
134 1.637350 5 C s 162 -1.606502 6 C pz
163 1.576887 6 C s 293 1.582838 16 H s
213 1.479058 8 H s 152 1.360702 5 C dyz
108 -1.335976 4 Si pz 263 1.325316 13 H s
Vector 276 Occ=0.000000D+00 E= 3.628158D+00
MO Center= -1.7D+00, -6.3D-01, 7.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.862874 11 H s 253 -3.727404 12 H s
37 2.620259 2 C py 41 2.389275 2 C py
38 2.033301 2 C pz 56 -2.020923 2 C dyy
58 1.927912 2 C dzz 42 1.817275 2 C pz
233 -1.550951 10 H s 223 1.456912 9 H s
Vector 277 Occ=0.000000D+00 E= 3.630211D+00
MO Center= -4.6D-01, -2.4D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.252371 4 Si s 39 3.259173 2 C s
213 3.059099 8 H s 72 -2.298733 3 O s
343 1.800178 21 H s 28 1.790846 1 C dyz
57 -1.784275 2 C dyz 163 1.735661 6 C s
134 1.719288 5 C s 9 -1.622249 1 C pz
Vector 278 Occ=0.000000D+00 E= 3.641466D+00
MO Center= -6.9D-02, -9.5D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.968355 19 H s 333 -1.754681 20 H s
55 1.544017 2 C dxz 54 1.526757 2 C dxy
190 -1.346896 7 C py 207 1.300869 7 C dxy
273 1.165093 14 H s 163 1.054753 6 C s
26 1.047958 1 C dxz 191 -1.044364 7 C pz
Vector 279 Occ=0.000000D+00 E= 3.642972D+00
MO Center= -6.7D-01, -2.7D-01, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.315340 4 Si s 233 -2.061019 10 H s
93 1.973236 4 Si s 6 1.910186 1 C s
223 -1.904342 9 H s 243 -1.558609 11 H s
35 1.526231 2 C s 112 1.512217 4 Si pz
192 -1.375861 7 C s 69 1.368070 3 O px
Vector 280 Occ=0.000000D+00 E= 3.654093D+00
MO Center= 2.6D-01, -4.0D-01, 4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.793400 4 Si s 68 2.037565 3 O s
123 -1.854134 4 Si dyz 243 1.763346 11 H s
263 1.767705 13 H s 253 1.740538 12 H s
293 1.730640 16 H s 166 -1.713031 6 C pz
136 1.646323 5 C py 14 -1.588868 1 C s
Vector 281 Occ=0.000000D+00 E= 3.663439D+00
MO Center= 6.3D-01, 1.2D-03, 3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.176123 4 Si s 93 -3.947326 4 Si s
39 -3.277032 2 C s 138 -3.211159 5 C s
167 -3.206431 6 C s 134 2.945159 5 C s
163 2.944456 6 C s 192 2.873901 7 C s
72 2.831218 3 O s 68 -2.260056 3 O s
Vector 282 Occ=0.000000D+00 E= 3.716031D+00
MO Center= -6.5D-02, -2.1D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.173143 2 C s 39 3.673073 2 C s
109 -3.599585 4 Si s 68 3.313086 3 O s
112 -2.598158 4 Si pz 213 2.388219 8 H s
111 2.135549 4 Si py 283 -1.910562 15 H s
303 -1.916704 17 H s 44 1.863947 2 C px
Vector 283 Occ=0.000000D+00 E= 3.777355D+00
MO Center= -9.8D-01, -4.6D-01, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.464984 3 O s 109 4.560306 4 Si s
43 -3.674318 2 C s 14 2.511860 1 C s
72 -2.405696 3 O s 39 2.156127 2 C s
163 2.002208 6 C s 134 1.966439 5 C s
40 -1.905469 2 C px 93 1.678639 4 Si s
Vector 284 Occ=0.000000D+00 E= 3.808592D+00
MO Center= -2.0D+00, 4.7D-02, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.588717 10 H pz 227 0.559017 9 H py
217 -0.478132 8 H py 111 -0.469322 4 Si py
112 -0.441484 4 Si pz 241 -0.442948 10 H pz
230 -0.420010 9 H py 218 -0.384297 8 H pz
45 0.370571 2 C py 245 0.361197 11 H s
Vector 285 Occ=0.000000D+00 E= 3.816751D+00
MO Center= 5.1D-01, 1.8D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.641350 5 C s 138 0.630130 5 C s
167 -0.580192 6 C s 107 -0.573097 4 Si py
41 -0.527556 2 C py 163 -0.523190 6 C s
108 -0.456032 4 Si pz 42 -0.434235 2 C pz
253 0.403177 12 H s 243 -0.400582 11 H s
Vector 286 Occ=0.000000D+00 E= 3.830565D+00
MO Center= 8.3D-01, 3.6D-01, -4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 0.583558 6 C s 138 -0.568523 5 C s
111 0.545626 4 Si py 134 0.427558 5 C s
45 -0.408614 2 C py 112 0.405729 4 Si pz
336 0.399596 20 H px 326 -0.388279 19 H px
347 0.355811 21 H py 244 -0.351665 11 H s
Vector 287 Occ=0.000000D+00 E= 3.850035D+00
MO Center= 1.5D+00, -3.9D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.645083 4 Si s 196 2.285488 7 C s
112 2.133431 4 Si pz 167 -2.036030 6 C s
40 -1.959717 2 C px 138 -1.967360 5 C s
68 1.825998 3 O s 111 -1.763523 4 Si py
192 1.514701 7 C s 10 -1.312682 1 C s
Vector 288 Occ=0.000000D+00 E= 3.946684D+00
MO Center= -6.9D-01, -8.2D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.353080 5 C s 167 -1.270118 6 C s
248 0.704998 11 H pz 257 0.682271 12 H py
41 0.606707 2 C py 260 -0.606087 12 H py
251 -0.601636 11 H pz 111 -0.548282 4 Si py
223 0.525062 9 H s 233 -0.521394 10 H s
Vector 289 Occ=0.000000D+00 E= 3.967184D+00
MO Center= 1.0D+00, 5.8D-01, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.863677 2 C s 109 -1.646336 4 Si s
14 -1.547674 1 C s 11 0.869323 1 C px
112 -0.739030 4 Si pz 167 0.667656 6 C s
7 0.636936 1 C px 111 0.615062 4 Si py
138 0.610625 5 C s 93 -0.601308 4 Si s
Vector 290 Occ=0.000000D+00 E= 3.977727D+00
MO Center= 9.7D-01, -2.2D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.980947 5 C s 167 -0.888760 6 C s
134 0.742592 5 C s 163 -0.743899 6 C s
253 0.586018 12 H s 243 -0.581236 11 H s
164 0.530737 6 C px 135 -0.512162 5 C px
307 0.499536 17 H py 288 0.477745 15 H pz
Vector 291 Occ=0.000000D+00 E= 3.998725D+00
MO Center= 1.2D-01, -1.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.899250 5 C s 163 -0.885930 6 C s
181 -0.446832 6 C dyz 173 -0.435893 6 C dxz
143 -0.412661 5 C dxy 170 0.413218 6 C pz
223 -0.402586 9 H s 140 0.396965 5 C py
233 0.388089 10 H s 179 0.378746 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.012515D+00
MO Center= -2.3D+00, -6.7D-01, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.573552 1 C s 43 -4.029177 2 C s
93 3.449782 4 Si s 39 2.441738 2 C s
10 -1.921848 1 C s 11 -1.769262 1 C px
40 -1.603349 2 C px 72 -1.593045 3 O s
44 1.388944 2 C px 35 -1.378922 2 C s
Vector 293 Occ=0.000000D+00 E= 4.028637D+00
MO Center= -1.8D+00, -3.3D-01, 3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.876640 11 H s 254 -0.865813 12 H s
41 0.819283 2 C py 45 0.743627 2 C py
243 0.723806 11 H s 253 -0.715956 12 H s
42 0.657766 2 C pz 226 -0.618530 9 H px
236 0.607687 10 H px 46 0.603189 2 C pz
Vector 294 Occ=0.000000D+00 E= 4.061178D+00
MO Center= 6.1D-01, 8.5D-01, -9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.260050 6 C s 134 3.053777 5 C s
107 -2.105053 4 Si py 167 -2.111026 6 C s
138 2.016414 5 C s 108 -1.573342 4 Si pz
159 0.701234 6 C s 130 -0.660441 5 C s
169 -0.624681 6 C py 177 0.612628 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.071790D+00
MO Center= -2.4D+00, -5.5D-01, 6.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.508308 1 C s 93 -2.149603 4 Si s
109 -2.154455 4 Si s 72 1.865267 3 O s
73 1.193009 3 O px 69 -1.049770 3 O px
43 -1.042264 2 C s 167 0.955329 6 C s
11 -0.890620 1 C px 214 -0.854832 8 H s
Vector 296 Occ=0.000000D+00 E= 4.086296D+00
MO Center= 9.9D-01, -6.1D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.824055 7 C s 109 3.549740 4 Si s
196 3.080806 7 C s 108 2.742315 4 Si pz
138 -2.686836 5 C s 167 -2.669624 6 C s
134 -2.205567 5 C s 163 -2.055007 6 C s
107 -1.968804 4 Si py 39 -1.720034 2 C s
Vector 297 Occ=0.000000D+00 E= 4.088200D+00
MO Center= 1.8D-01, -2.2D-02, 5.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.958697 7 C s 107 -0.868947 4 Si py
109 0.798800 4 Si s 138 -0.797088 5 C s
196 0.776644 7 C s 134 -0.673192 5 C s
274 0.550104 14 H s 249 -0.503681 11 H px
167 -0.498979 6 C s 163 -0.487159 6 C s
Vector 298 Occ=0.000000D+00 E= 4.095317D+00
MO Center= 5.4D-01, -1.3D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.017017 4 Si s 14 -2.687303 1 C s
43 2.350068 2 C s 138 -2.236511 5 C s
167 -2.156324 6 C s 39 1.936765 2 C s
106 1.905941 4 Si px 73 1.578261 3 O px
93 -1.438504 4 Si s 72 1.289203 3 O s
Vector 299 Occ=0.000000D+00 E= 4.128706D+00
MO Center= -2.6D+00, -7.5D-01, 7.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.772399 1 C py 163 0.746516 6 C s
134 -0.730992 5 C s 220 -0.641032 8 H py
217 0.633447 8 H py 25 -0.544599 1 C dxy
221 -0.522397 8 H pz 218 0.508746 8 H pz
19 0.491588 1 C dxy 230 -0.491529 9 H py
Vector 300 Occ=0.000000D+00 E= 4.131830D+00
MO Center= -1.3D+00, -1.6D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.028524 4 Si s 44 -1.619892 2 C px
112 1.565155 4 Si pz 14 -1.508742 1 C s
196 1.465701 7 C s 111 -1.244677 4 Si py
138 -0.943135 5 C s 167 -0.879494 6 C s
13 -0.824954 1 C pz 108 0.828213 4 Si pz
Vector 301 Occ=0.000000D+00 E= 4.142985D+00
MO Center= 1.3D+00, 2.9D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.203711 4 Si s 14 -1.912130 1 C s
39 1.363216 2 C s 138 -1.124008 5 C s
167 -1.100912 6 C s 44 -1.078133 2 C px
93 -0.855428 4 Si s 40 0.843817 2 C px
112 0.809439 4 Si pz 193 0.769933 7 C px
Vector 302 Occ=0.000000D+00 E= 4.156627D+00
MO Center= 8.0D-01, -5.3D-01, 6.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -1.116685 6 C px 135 1.082001 5 C px
269 -0.630856 13 H px 299 0.617446 16 H px
266 0.583600 13 H px 296 -0.570561 16 H px
304 0.561348 17 H s 284 -0.532220 15 H s
274 0.453468 14 H s 314 -0.432819 18 H s
Vector 303 Occ=0.000000D+00 E= 4.157106D+00
MO Center= 1.1D+00, 9.9D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.053283 7 C py 195 0.792924 7 C pz
350 -0.697996 21 H py 347 0.666058 21 H py
207 0.623005 7 C dxy 108 -0.597744 4 Si pz
107 -0.536740 4 Si py 201 -0.531584 7 C dxy
329 -0.529479 19 H px 351 -0.517231 21 H pz
Vector 304 Occ=0.000000D+00 E= 4.158263D+00
MO Center= 1.7D-01, 4.7D-01, -6.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.493287 4 Si s 193 -0.997907 7 C px
43 -0.883225 2 C s 68 -0.762040 3 O s
10 -0.664572 1 C s 166 -0.663675 6 C pz
72 0.631284 3 O s 339 0.604432 20 H px
44 -0.553592 2 C px 336 -0.550957 20 H px
Vector 305 Occ=0.000000D+00 E= 4.173332D+00
MO Center= 1.6D+00, 2.0D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.772832 3 O s 93 -6.090993 4 Si s
106 4.664804 4 Si px 39 -2.967163 2 C s
109 2.744225 4 Si s 73 2.205005 3 O px
10 1.868260 1 C s 167 -1.528365 6 C s
68 -1.507419 3 O s 138 -1.463009 5 C s
Vector 306 Occ=0.000000D+00 E= 4.208488D+00
MO Center= -1.3D+00, -6.0D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.233989 2 C s 43 2.678820 2 C s
68 -2.603459 3 O s 109 -2.365913 4 Si s
14 -1.839509 1 C s 93 -1.841076 4 Si s
42 -1.490139 2 C pz 41 1.209825 2 C py
10 -1.083268 1 C s 72 -0.739477 3 O s
Vector 307 Occ=0.000000D+00 E= 4.219239D+00
MO Center= 1.0D+00, -2.2D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.986151 6 C pz 136 0.857753 5 C py
138 -0.851385 5 C s 137 -0.794696 5 C pz
167 0.776049 6 C s 165 -0.597887 6 C py
194 -0.552037 7 C py 311 -0.502601 17 H pz
263 0.478686 13 H s 293 -0.467992 16 H s
Vector 308 Occ=0.000000D+00 E= 4.258493D+00
MO Center= -2.1D+00, -4.3D-01, 5.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.210871 4 Si s 10 -2.562560 1 C s
109 2.448533 4 Si s 163 -1.759683 6 C s
134 -1.682825 5 C s 14 -1.596075 1 C s
40 -1.098645 2 C px 196 1.102241 7 C s
167 -1.088569 6 C s 138 -1.076494 5 C s
Vector 309 Occ=0.000000D+00 E= 4.265746D+00
MO Center= 8.5D-01, -1.0D-01, -1.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.173002 4 Si s 72 -2.288463 3 O s
109 2.006943 4 Si s 39 1.242073 2 C s
43 1.111338 2 C s 92 -1.079802 4 Si s
119 -1.006158 4 Si dxx 124 -0.911062 4 Si dzz
68 -0.898364 3 O s 122 -0.901014 4 Si dyy
Vector 310 Occ=0.000000D+00 E= 4.274271D+00
MO Center= 1.2D+00, 9.2D-01, -9.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.792602 7 C s 14 3.536049 1 C s
134 -2.328978 5 C s 43 -2.051378 2 C s
163 -1.942001 6 C s 109 -1.922445 4 Si s
195 1.528321 7 C pz 44 1.385750 2 C px
194 -1.224572 7 C py 112 -1.161102 4 Si pz
Vector 311 Occ=0.000000D+00 E= 4.279649D+00
MO Center= 1.5D+00, -3.4D-01, 4.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.901919 6 C s 134 3.738773 5 C s
165 -1.598589 6 C py 138 1.469184 5 C s
167 -1.453321 6 C s 137 -1.311286 5 C pz
136 -1.259473 5 C py 104 -1.064314 4 Si py
166 -0.897742 6 C pz 105 -0.812957 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.340504D+00
MO Center= -1.6D+00, -8.7D-01, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.751061 4 Si s 109 3.350856 4 Si s
40 -3.198253 2 C px 10 -1.838308 1 C s
134 -1.841274 5 C s 72 -1.792609 3 O s
163 -1.689555 6 C s 43 -1.619141 2 C s
138 -1.623553 5 C s 167 -1.573726 6 C s
Vector 313 Occ=0.000000D+00 E= 4.476160D+00
MO Center= 1.6D+00, -3.1D-01, 4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.982844 5 C s 167 -4.731500 6 C s
130 1.556353 5 C s 159 -1.518203 6 C s
264 -1.321557 13 H s 294 1.283707 16 H s
274 -1.266019 14 H s 284 -1.270873 15 H s
148 1.240970 5 C dxx 165 1.242095 6 C py
Vector 314 Occ=0.000000D+00 E= 4.480859D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.386701 7 C s 167 -2.881218 6 C s
112 2.818907 4 Si pz 138 -2.668632 5 C s
111 -2.344325 4 Si py 192 -2.316437 7 C s
188 2.225421 7 C s 206 1.751122 7 C dxx
324 -1.745342 19 H s 334 -1.746635 20 H s
Vector 315 Occ=0.000000D+00 E= 4.500006D+00
MO Center= 9.7D-01, -1.3D-01, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.248391 4 Si s 167 -4.355107 6 C s
93 -4.319484 4 Si s 138 -4.305054 5 C s
196 -3.053531 7 C s 134 2.871339 5 C s
163 2.850754 6 C s 43 2.112303 2 C s
130 -1.780345 5 C s 159 -1.778162 6 C s
Vector 316 Occ=0.000000D+00 E= 4.513837D+00
MO Center= -1.5D+00, -6.2D-01, 7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.991027 4 Si s 167 -3.844370 6 C s
93 -3.790058 4 Si s 138 -3.795929 5 C s
14 -3.628353 1 C s 72 1.917696 3 O s
73 1.683524 3 O px 112 1.621395 4 Si pz
111 -1.330279 4 Si py 43 -1.255330 2 C s
Vector 317 Occ=0.000000D+00 E= 4.872039D+00
MO Center= -2.1D+00, -7.1D-01, 8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.718395 2 C s 109 -3.657534 4 Si s
14 -2.007681 1 C s 7 -1.497267 1 C px
36 -1.349010 2 C px 138 1.275528 5 C s
167 1.253580 6 C s 24 -1.239014 1 C dxx
53 1.214279 2 C dxx 6 -1.173770 1 C s
Vector 318 Occ=0.000000D+00 E= 5.030418D+00
MO Center= 1.2D+00, 1.9D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.771394 6 C dyz 162 -0.727353 6 C pz
132 -0.679161 5 C py 146 -0.647312 5 C dyz
190 0.565818 7 C py 263 -0.487918 13 H s
293 0.483976 16 H s 201 -0.471354 7 C dxy
191 0.464142 7 C pz 327 0.465444 19 H py
Vector 319 Occ=0.000000D+00 E= 5.039439D+00
MO Center= -1.7D+00, -6.0D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.952691 11 H s 253 -0.953305 12 H s
37 0.909026 2 C py 38 0.730904 2 C pz
223 0.685386 9 H s 233 -0.683892 10 H s
8 0.677559 1 C py 247 0.648526 11 H py
258 0.622709 12 H pz 9 0.547186 1 C pz
Vector 320 Occ=0.000000D+00 E= 5.043524D+00
MO Center= 1.5D+00, -1.4D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.807267 5 C px 160 -0.738915 6 C px
138 -0.724234 5 C s 286 0.709301 15 H px
284 0.668426 15 H s 306 -0.654239 17 H px
283 -0.604703 15 H s 304 -0.606564 17 H s
142 0.565274 5 C dxx 167 0.567336 6 C s
Vector 321 Occ=0.000000D+00 E= 5.044832D+00
MO Center= 1.5D+00, 7.3D-01, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.060533 2 C s 189 -1.025292 7 C px
14 1.015689 1 C s 196 0.938565 7 C s
346 -0.847799 21 H px 109 0.757669 4 Si s
344 -0.755056 21 H s 167 -0.749122 6 C s
343 0.731791 21 H s 200 -0.660570 7 C dxx
Vector 322 Occ=0.000000D+00 E= 5.063621D+00
MO Center= 1.0D+00, 8.7D-01, -9.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.839119 7 C py 138 0.712925 5 C s
191 0.683095 7 C pz 327 0.670930 19 H py
338 0.648951 20 H pz 323 -0.632355 19 H s
333 0.632286 20 H s 201 -0.613052 7 C dxy
167 -0.591383 6 C s 205 -0.508928 7 C dzz
Vector 323 Occ=0.000000D+00 E= 5.071300D+00
MO Center= 7.4D-02, -3.8D-01, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.706503 4 Si s 14 -1.630119 1 C s
44 -1.344637 2 C px 112 1.220266 4 Si pz
111 -1.037178 4 Si py 167 -0.898419 6 C s
138 -0.815282 5 C s 175 -0.786064 6 C dyz
162 0.746233 6 C pz 192 0.722986 7 C s
Vector 324 Occ=0.000000D+00 E= 5.078580D+00
MO Center= 1.1D+00, 3.7D-02, 1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.226141 4 Si s 196 -1.140580 7 C s
43 1.027125 2 C s 14 -1.011597 1 C s
189 -0.712321 7 C px 131 -0.684158 5 C px
160 -0.670463 6 C px 68 -0.644142 3 O s
283 0.629395 15 H s 303 0.620835 17 H s
Vector 325 Occ=0.000000D+00 E= 5.087766D+00
MO Center= -1.3D+00, -4.6D-01, 5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.486362 4 Si s 68 -1.176966 3 O s
44 -0.925367 2 C px 9 -0.902428 1 C pz
213 0.865475 8 H s 22 0.758532 1 C dyz
8 0.728680 1 C py 43 -0.718048 2 C s
110 -0.706923 4 Si px 20 0.640676 1 C dxz
Vector 326 Occ=0.000000D+00 E= 5.114381D+00
MO Center= -2.5D+00, -5.7D-01, 6.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.891591 1 C py 9 0.716009 1 C pz
138 0.685988 5 C s 167 -0.684888 6 C s
237 0.674601 10 H py 228 0.651698 9 H pz
37 -0.610605 2 C py 223 0.598899 9 H s
233 -0.598313 10 H s 244 0.595023 11 H s
Vector 327 Occ=0.000000D+00 E= 5.139482D+00
MO Center= -9.8D-01, 4.1D-02, -7.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.329504 6 C s 138 1.276144 5 C s
66 1.247957 3 O py 70 -1.081018 3 O py
67 1.004338 3 O pz 62 -0.959007 3 O py
245 -0.956837 11 H s 255 0.954388 12 H s
45 -0.904925 2 C py 71 -0.868524 3 O pz
Vector 328 Occ=0.000000D+00 E= 5.321831D+00
MO Center= -1.0D+00, 5.3D-02, -9.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.334781 4 Si s 68 2.678544 3 O s
69 2.618469 3 O px 103 1.748658 4 Si px
65 -1.461983 3 O px 73 -1.437782 3 O px
119 -1.435766 4 Si dxx 72 -1.131351 3 O s
43 -1.077143 2 C s 61 1.002057 3 O px
Vector 329 Occ=0.000000D+00 E= 5.682887D+00
MO Center= -1.1D+00, -5.0D-02, 3.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.125304 4 Si s 39 3.047741 2 C s
72 -2.278073 3 O s 109 1.782371 4 Si s
69 1.367361 3 O px 43 -1.225716 2 C s
73 -1.231251 3 O px 65 -1.200070 3 O px
192 -1.095446 7 C s 67 1.070874 3 O pz
Vector 330 Occ=0.000000D+00 E= 6.996204D+00
MO Center= -9.1D-01, 8.9D-02, -1.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.721319 3 O s 93 1.583073 4 Si s
80 1.498623 3 O dyz 196 1.335065 7 C s
163 -1.057391 6 C s 134 -1.045362 5 C s
86 -0.984413 3 O dyz 78 -0.925426 3 O dxz
103 0.875443 4 Si px 43 -0.858794 2 C s
Vector 331 Occ=0.000000D+00 E= 7.010067D+00
MO Center= -9.0D-01, 9.6D-02, -1.4D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.443236 3 O dxy 78 1.206147 3 O dxz
83 -0.926962 3 O dxy 84 -0.773465 3 O dxz
104 0.542170 4 Si py 243 0.486102 11 H s
253 -0.472363 12 H s 105 0.446597 4 Si pz
120 -0.438519 4 Si dxy 54 0.412143 2 C dxy
Vector 332 Occ=0.000000D+00 E= 7.078517D+00
MO Center= -9.3D-01, 9.7D-02, -1.5D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.934070 3 O dyy 81 -0.921248 3 O dzz
85 -0.660550 3 O dyy 87 0.648386 3 O dzz
54 -0.518107 2 C dxy 77 0.514911 3 O dxy
78 0.453912 3 O dxz 55 -0.426775 2 C dxz
41 -0.407199 2 C py 80 -0.390391 3 O dyz
Vector 333 Occ=0.000000D+00 E= 7.348043D+00
MO Center= -9.1D-01, 1.1D-01, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.748445 3 O s 109 -1.977323 4 Si s
103 1.286523 4 Si px 43 -1.205543 2 C s
78 1.105220 3 O dxz 84 -1.047906 3 O dxz
77 -0.954598 3 O dxy 83 0.900955 3 O dxy
80 0.830242 3 O dyz 92 -0.834215 4 Si s
Vector 334 Occ=0.000000D+00 E= 7.445012D+00
MO Center= -8.9D-01, 1.0D-01, -1.5D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.764458 3 O px 43 1.243748 2 C s
103 1.214148 4 Si px 35 1.155827 2 C s
14 -1.102667 1 C s 86 1.059828 3 O dyz
80 -1.022557 3 O dyz 92 -1.026406 4 Si s
40 0.982336 2 C px 71 -0.979358 3 O pz
Vector 335 Occ=0.000000D+00 E= 8.727063D+00
MO Center= 1.0D+00, 3.2D-01, -3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.144409 4 Si s 192 -4.340952 7 C s
134 -3.981749 5 C s 163 -3.983362 6 C s
92 3.253682 4 Si s 188 -2.642760 7 C s
119 -2.376787 4 Si dxx 124 -2.202739 4 Si dzz
72 -2.182137 3 O s 122 -2.192084 4 Si dyy
Vector 336 Occ=0.000000D+00 E= 8.831455D+00
MO Center= -2.4D+00, -4.7D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.605795 1 C s 6 5.816036 1 C s
18 -2.858539 1 C dxx 21 -2.857155 1 C dyy
23 -2.856798 1 C dzz 39 2.352926 2 C s
14 2.315167 1 C s 29 -2.319827 1 C dzz
27 -2.308163 1 C dyy 24 -2.282224 1 C dxx
Vector 337 Occ=0.000000D+00 E= 8.842366D+00
MO Center= -1.0D+00, -2.5D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.860393 2 C s 10 -5.095633 1 C s
35 3.661178 2 C s 192 3.316570 7 C s
188 2.732881 7 C s 163 -2.418691 6 C s
56 -2.399537 2 C dyy 58 -2.371606 2 C dzz
6 -2.330546 1 C s 50 -2.274764 2 C dyy
Vector 338 Occ=0.000000D+00 E= 8.857422D+00
MO Center= 1.5D+00, -2.6D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.233111 5 C s 163 -6.089766 6 C s
130 4.179828 5 C s 159 -4.112402 6 C s
142 -2.287878 5 C dxx 145 -2.291300 5 C dyy
147 -2.284052 5 C dzz 171 2.246228 6 C dxx
174 2.242013 6 C dyy 176 2.250777 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869371D+00
MO Center= 7.9D-02, 8.6D-02, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.255126 2 C s 192 -5.441044 7 C s
163 3.468543 6 C s 134 3.363837 5 C s
188 -3.268890 7 C s 109 -3.182464 4 Si s
35 3.148291 2 C s 196 -2.549788 7 C s
56 -2.298212 2 C dyy 53 -2.268610 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.910896D+00
MO Center= 1.0D+00, 3.1D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.064104 4 Si s 93 5.165286 4 Si s
92 3.577451 4 Si s 192 3.546827 7 C s
188 2.909797 7 C s 134 2.796532 5 C s
163 2.806548 6 C s 130 2.466734 5 C s
159 2.477015 6 C s 138 -2.304466 5 C s
Vector 341 Occ=0.000000D+00 E= 1.156704D+01
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.260415 4 Si py 98 1.108291 4 Si py
101 -1.020277 4 Si py 105 1.013086 4 Si pz
95 -0.931305 4 Si py 99 0.890570 4 Si pz
102 -0.819926 4 Si pz 167 -0.782409 6 C s
96 -0.748349 4 Si pz 138 0.733861 5 C s
Vector 342 Occ=0.000000D+00 E= 1.161107D+01
MO Center= 7.4D-01, 2.2D-01, -2.6D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.313388 4 Si s 196 2.084425 7 C s
138 -2.014507 5 C s 167 -2.023163 6 C s
112 1.995043 4 Si pz 111 -1.633548 4 Si py
14 -1.606054 1 C s 105 -1.272443 4 Si pz
44 -1.165555 2 C px 99 -1.065694 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173708D+01
MO Center= 7.2D-01, 2.2D-01, -2.5D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.017566 4 Si s 103 -1.619295 4 Si px
109 1.395566 4 Si s 97 -1.381850 4 Si px
100 1.352215 4 Si px 10 -1.324146 1 C s
94 1.140002 4 Si px 68 -0.969429 3 O s
73 -0.904170 3 O px 72 -0.748346 3 O s
Vector 344 Occ=0.000000D+00 E= 1.791784D+01
MO Center= -9.4D-01, 1.1D-01, -1.6D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.502896 3 O s 68 7.508617 3 O s
72 -4.564920 3 O s 43 3.623846 2 C s
76 -3.329820 3 O dxx 79 -3.322995 3 O dyy
81 -3.322978 3 O dzz 85 -2.917441 3 O dyy
87 -2.917352 3 O dzz 82 -2.895928 3 O dxx
Vector 345 Occ=0.000000D+00 E= 3.506314D+01
MO Center= -1.4D+00, -5.1D-01, 5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.372181 1 C s 6 4.477626 1 C s
39 3.822984 2 C s 109 -3.643373 4 Si s
134 -3.560391 5 C s 163 -3.528526 6 C s
2 -3.362940 1 C s 130 -2.196672 5 C s
159 -2.177889 6 C s 18 -2.074386 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.517789D+01
MO Center= 8.9D-01, 9.7D-01, -1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.576627 7 C s 109 5.284697 4 Si s
188 4.523204 7 C s 184 -3.950010 7 C s
211 -2.829602 7 C dzz 209 -2.779900 7 C dyy
163 2.724860 6 C s 206 -2.686621 7 C dxx
134 2.630116 5 C s 200 -2.405926 7 C dxx
Vector 347 Occ=0.000000D+00 E= 3.527115D+01
MO Center= 1.4D+00, -6.4D-01, 5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.407320 6 C s 134 -5.874985 5 C s
159 3.912788 6 C s 155 -3.625861 6 C s
130 -2.809280 5 C s 180 -2.747124 6 C dyy
177 -2.667019 6 C dxx 182 -2.604245 6 C dzz
126 2.585754 5 C s 171 -2.216724 6 C dxx
Vector 348 Occ=0.000000D+00 E= 3.527498D+01
MO Center= -2.2D-02, 3.4D-01, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.872600 5 C s 10 5.739726 1 C s
192 -4.726535 7 C s 163 3.237624 6 C s
130 3.038440 5 C s 6 2.918578 1 C s
126 -2.853220 5 C s 14 2.760717 1 C s
2 -2.503166 1 C s 196 -2.199875 7 C s
Vector 349 Occ=0.000000D+00 E= 3.565404D+01
MO Center= -1.4D+00, -6.5D-01, 7.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.999720 2 C s 31 -4.274529 2 C s
35 4.013233 2 C s 10 -3.908942 1 C s
53 -3.541703 2 C dxx 56 -3.486185 2 C dyy
58 -3.461017 2 C dzz 109 -3.174125 4 Si s
72 -2.678099 3 O s 50 -2.646544 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.810578D+01
MO Center= -9.4D-01, 1.1D-01, -1.7D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.769965 3 O s 64 5.204479 3 O s
72 -5.156175 3 O s 60 -4.415055 3 O s
43 4.057983 2 C s 93 2.984435 4 Si s
59 2.729464 3 O s 85 -2.736178 3 O dyy
87 -2.740047 3 O dzz 82 -2.700530 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451828D+02
MO Center= 7.4D-01, 2.2D-01, -2.5D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.224498 4 Si s 89 1.929078 4 Si s
90 -1.637056 4 Si s 88 -1.565707 4 Si s
109 1.241525 4 Si s 92 1.115289 4 Si s
91 0.745421 4 Si s 72 -0.711505 3 O s
119 -0.687005 4 Si dxx 122 -0.645592 4 Si dyy
center of mass
--------------
x = 0.00269693 y = 0.01383715 z = -0.01707004
moments of inertia (a.u.)
------------------
733.458542289449 -206.959639761309 235.826562373188
-206.959639761309 1470.084695655084 71.323494855398
235.826562373188 71.323494855398 1449.636423419842
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.142478 -0.332675 -0.332675 0.807827
1 0 1 0 -0.231497 0.048427 0.048427 -0.328351
1 0 0 1 0.292743 -0.072088 -0.072088 0.436919
2 2 0 0 -39.498840 -349.873309 -349.873309 660.247778
2 1 1 0 1.110056 -60.819742 -60.819742 122.749541
2 1 0 1 -1.354364 69.356685 69.356685 -140.067733
2 0 2 0 -40.134871 -135.219799 -135.219799 230.304726
2 0 1 1 -0.242479 20.957643 20.957643 -42.157765
2 0 0 2 -40.091597 -141.227721 -141.227721 242.363845
Line search:
step= 1.00 grad=-2.0D-03 hess= 6.0D-04 energy= -563.890863 mode=downhill
new step= 1.67 predicted energy= -563.891134
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 -3.08981470 -0.58595192 0.64548995
2 C 6.0000 -1.58613297 -0.70467354 0.83297371
3 O 8.0000 -0.90707970 0.09489889 -0.14273050
4 Si 14.0000 0.75258393 0.21489657 -0.24683006
5 C 6.0000 1.47848022 0.90296340 1.34940626
6 C 6.0000 1.52810513 -1.46782046 -0.58607705
7 C 6.0000 1.13188444 1.38154840 -1.66633815
8 H 1.0000 -3.62196713 -1.18816442 1.38076474
9 H 1.0000 -3.37366221 -0.92024702 -0.34919161
10 H 1.0000 -3.40249254 0.44979657 0.75170873
11 H 1.0000 -1.28145799 -1.74923623 0.72881870
12 H 1.0000 -1.31083935 -0.37173805 1.83683809
13 H 1.0000 1.30679929 0.24467583 2.20061098
14 H 1.0000 1.04694415 1.87277141 1.59438523
15 H 1.0000 2.55454795 1.03104750 1.24812089
16 H 1.0000 1.35463021 -2.17519231 0.22443755
17 H 1.0000 2.60519268 -1.36791790 -0.70678037
18 H 1.0000 1.12820899 -1.91087446 -1.49737754
19 H 1.0000 0.69819943 2.36729889 -1.50431940
20 H 1.0000 0.74359878 1.00529306 -2.61166805
21 H 1.0000 2.20901820 1.49702988 -1.76424163
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 403.8924192534
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.3443334115 -0.5505128703 0.7320225908
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 443.5
Time prior to 1st pass: 443.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8906602814 -9.68D+02 3.05D-04 2.78D-03 467.8
d= 0,ls=0.0,diis 2 -563.8911387501 -4.78D-04 4.10D-05 1.02D-04 492.1
d= 0,ls=0.0,diis 3 -563.8911350927 3.66D-06 2.14D-05 1.63D-04 516.4
d= 0,ls=0.0,diis 4 -563.8911518160 -1.67D-05 5.34D-06 6.58D-06 540.8
d= 0,ls=0.0,diis 5 -563.8911523274 -5.11D-07 2.60D-06 6.88D-07 565.5
Total DFT energy = -563.891152327433
One electron energy = -1574.088586731976
Coulomb energy = 668.383068301219
Exchange-Corr. energy = -62.078053150082
Nuclear repulsion energy = 403.892419253406
Numeric. integr. density = 65.999999974618
Total iterative time = 121.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609462D+01
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911211D+01
MO Center= -9.1D-01, 9.5D-02, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552744 3 O s 60 0.463135 3 O s
68 0.042999 3 O s 72 -0.030080 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022282D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453090 2 C s
39 0.087180 2 C s 109 -0.026826 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016056D+01
MO Center= -3.1D+00, -5.9D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565152 1 C s 2 0.453103 1 C s
10 0.067045 1 C s 6 0.031769 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014459D+01
MO Center= 1.5D+00, 9.0D-01, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565161 5 C s 126 0.453055 5 C s
134 0.070653 5 C s 130 0.028052 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014453D+01
MO Center= 1.5D+00, -1.5D+00, -5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565161 6 C s 155 0.453056 6 C s
163 0.070513 6 C s 159 0.028093 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014336D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565158 7 C s 184 0.453071 7 C s
192 0.069387 7 C s 188 0.028457 7 C s
109 0.026516 4 Si s
Vector 8 Occ=2.000000D+00 E=-5.264250D+00
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566479 4 Si s 90 0.540496 4 Si s
89 -0.304233 4 Si s 88 -0.117011 4 Si s
93 0.045431 4 Si s 109 0.028020 4 Si s
92 0.025232 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623894D+00
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.686339 4 Si px 94 0.402956 4 Si px
100 0.064075 4 Si px 98 0.037084 4 Si py
109 0.035149 4 Si s 99 -0.025659 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621859D+00
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.540272 4 Si pz 98 -0.423715 4 Si py
96 0.317295 4 Si pz 95 -0.248844 4 Si py
102 0.049758 4 Si pz 97 0.043166 4 Si px
101 -0.039033 4 Si py 109 0.028810 4 Si s
94 0.025329 4 Si px
Vector 11 Occ=2.000000D+00 E=-3.621735D+00
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.540790 4 Si py 99 0.425189 4 Si pz
95 0.317562 4 Si py 96 0.249678 4 Si pz
101 0.049462 4 Si py 102 0.038882 4 Si pz
Vector 12 Occ=2.000000D+00 E=-9.986562D-01
MO Center= -9.3D-01, -5.0D-02, 3.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.506406 3 O s 68 0.382801 3 O s
60 -0.172879 3 O s 35 0.143716 2 C s
93 0.131876 4 Si s 59 -0.112198 3 O s
39 0.088223 2 C s 72 -0.079504 3 O s
31 -0.064304 2 C s 91 -0.057499 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.517433D-01
MO Center= -2.2D+00, -5.3D-01, 6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.335909 1 C s 35 0.290572 2 C s
68 -0.143254 3 O s 64 -0.134704 3 O s
10 0.133545 1 C s 2 -0.125222 1 C s
93 -0.120922 4 Si s 31 -0.101403 2 C s
1 -0.083970 1 C s 92 -0.082343 4 Si s
Vector 14 Occ=2.000000D+00 E=-7.123083D-01
MO Center= 1.1D+00, 1.8D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.243175 5 C s 159 0.242616 6 C s
188 0.230874 7 C s 92 0.187692 4 Si s
91 -0.108102 4 Si s 134 0.105984 5 C s
163 0.105859 6 C s 192 0.098646 7 C s
6 0.094535 1 C s 109 0.090495 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.813280D-01
MO Center= 1.5D+00, -2.6D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.329384 5 C s 159 -0.318261 6 C s
126 -0.118294 5 C s 134 0.114881 5 C s
155 0.114314 6 C s 163 -0.111055 6 C s
125 -0.078666 5 C s 273 0.077728 14 H s
283 0.077776 15 H s 263 0.077141 13 H s
Vector 16 Occ=2.000000D+00 E=-6.806789D-01
MO Center= 1.3D+00, 8.1D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376043 7 C s 159 -0.193700 6 C s
130 -0.173596 5 C s 184 -0.134939 7 C s
192 0.129297 7 C s 183 -0.089715 7 C s
343 0.089213 21 H s 323 0.087645 19 H s
333 0.087617 20 H s 322 0.076374 19 H s
Vector 17 Occ=2.000000D+00 E=-6.162213D-01
MO Center= -2.0D+00, -5.3D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.318625 2 C s 6 -0.275789 1 C s
68 -0.138292 3 O s 93 -0.134419 4 Si s
64 -0.112305 3 O s 31 -0.107327 2 C s
243 0.099751 11 H s 253 0.099754 12 H s
2 0.096426 1 C s 10 -0.087503 1 C s
Vector 18 Occ=2.000000D+00 E=-5.135286D-01
MO Center= -7.5D-01, -2.3D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247805 4 Si s 65 0.232160 3 O px
92 0.227252 4 Si s 69 0.219216 3 O px
109 0.168587 4 Si s 61 0.157848 3 O px
91 -0.149908 4 Si s 38 0.147110 2 C pz
37 -0.118119 2 C py 43 -0.105268 2 C s
Vector 19 Occ=2.000000D+00 E=-4.721941D-01
MO Center= -1.7D+00, -6.0D-01, 7.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.184314 2 C py 38 0.148250 2 C pz
243 -0.144149 11 H s 253 0.144098 12 H s
33 0.130619 2 C py 8 0.112023 1 C py
66 0.109969 3 O py 34 0.105064 2 C pz
242 -0.103116 11 H s 252 0.103090 12 H s
Vector 20 Occ=2.000000D+00 E=-4.331309D-01
MO Center= 8.3D-01, 1.7D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.283086 4 Si s 109 0.253433 4 Si s
91 -0.144453 4 Si s 161 0.138063 6 C py
133 -0.131079 5 C pz 103 0.115836 4 Si px
196 -0.110425 7 C s 165 0.105592 6 C py
138 -0.103791 5 C s 167 -0.103911 6 C s
Vector 21 Occ=2.000000D+00 E=-4.225498D-01
MO Center= -6.2D-01, -2.6D-01, 3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.178476 2 C px 7 -0.159036 1 C px
67 0.146374 3 O pz 71 0.126448 3 O pz
32 0.121067 2 C px 66 -0.116845 3 O py
40 0.114057 2 C px 3 -0.110112 1 C px
63 0.100433 3 O pz 70 -0.100760 3 O py
Vector 22 Occ=2.000000D+00 E=-4.100964D-01
MO Center= 1.0D+00, 6.7D-01, -8.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.160119 7 C py 333 -0.153169 20 H s
323 0.151043 19 H s 191 0.130527 7 C pz
186 0.115553 7 C py 332 -0.106919 20 H s
322 0.105491 19 H s 162 0.103042 6 C pz
194 0.101057 7 C py 263 -0.099352 13 H s
Vector 23 Occ=2.000000D+00 E=-4.066031D-01
MO Center= 9.2D-02, -1.9D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.150184 4 Si s 131 -0.139868 5 C px
160 -0.137071 6 C px 213 -0.132826 8 H s
283 -0.123786 15 H s 303 -0.122622 17 H s
9 -0.120204 1 C pz 127 -0.100292 5 C px
156 -0.098196 6 C px 212 -0.097503 8 H s
Vector 24 Occ=2.000000D+00 E=-4.050471D-01
MO Center= 4.4D-01, -7.0D-02, 9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.150056 6 C pz 132 0.146630 5 C py
189 0.117751 7 C px 273 0.114927 14 H s
313 0.115231 18 H s 7 -0.112044 1 C px
36 0.111963 2 C px 158 -0.107749 6 C pz
128 0.105022 5 C py 343 0.103654 21 H s
Vector 25 Occ=2.000000D+00 E=-3.961285D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.174518 6 C px 131 0.172755 5 C px
303 -0.165540 17 H s 283 0.162865 15 H s
156 -0.125015 6 C px 127 0.123773 5 C px
164 -0.118515 6 C px 302 -0.118151 17 H s
135 0.117544 5 C px 282 0.116256 15 H s
Vector 26 Occ=2.000000D+00 E=-3.881755D-01
MO Center= 8.3D-01, 5.5D-01, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.203963 7 C px 343 0.174851 21 H s
185 0.145235 7 C px 193 0.142783 7 C px
342 0.128600 21 H s 36 -0.116723 2 C px
7 0.096194 1 C px 40 -0.094853 2 C px
131 -0.089122 5 C px 283 -0.088452 15 H s
Vector 27 Occ=2.000000D+00 E=-3.828574D-01
MO Center= 1.2D+00, 3.2D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.160286 6 C pz 132 0.151465 5 C py
190 -0.137272 7 C py 333 0.129496 20 H s
323 -0.127949 19 H s 166 0.121399 6 C pz
313 -0.120779 18 H s 273 0.120097 14 H s
263 -0.117006 13 H s 293 0.117167 16 H s
Vector 28 Occ=2.000000D+00 E=-3.755315D-01
MO Center= -1.4D+00, -3.0D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.171784 8 H s 9 0.159480 1 C pz
92 0.134089 4 Si s 8 -0.128607 1 C py
65 -0.120884 3 O px 212 0.119771 8 H s
69 -0.117786 3 O px 5 0.114842 1 C pz
13 0.105820 1 C pz 233 -0.102360 10 H s
Vector 29 Occ=2.000000D+00 E=-3.701107D-01
MO Center= -1.9D+00, -3.4D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174245 1 C py 223 -0.163430 9 H s
233 0.163104 10 H s 9 0.140525 1 C pz
4 0.124459 1 C py 12 0.119613 1 C py
222 -0.120184 9 H s 232 0.119951 10 H s
66 -0.115322 3 O py 70 -0.109719 3 O py
Vector 30 Occ=2.000000D+00 E=-3.193607D-01
MO Center= -3.9D-01, 2.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.223417 3 O px 65 0.203932 3 O px
191 -0.150011 7 C pz 7 0.146629 1 C px
61 0.139371 3 O px 72 -0.130759 3 O s
105 0.125162 4 Si pz 36 -0.123856 2 C px
190 0.123042 7 C py 195 -0.119157 7 C pz
Vector 31 Occ=2.000000D+00 E=-3.157834D-01
MO Center= 3.1D-01, -1.7D-01, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.158412 6 C py 104 0.148707 4 Si py
133 -0.141112 5 C pz 66 0.128128 3 O py
70 0.127315 3 O py 165 -0.126544 6 C py
105 0.119673 4 Si pz 137 -0.112801 5 C pz
157 -0.103814 6 C py 67 0.103194 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.907235D-01
MO Center= 3.0D-01, 2.7D-01, -3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.201653 2 C s 69 -0.167338 3 O px
65 -0.154899 3 O px 191 -0.149517 7 C pz
71 -0.146009 3 O pz 67 -0.139891 3 O pz
14 -0.138573 1 C s 195 -0.123827 7 C pz
190 0.122756 7 C py 105 0.118427 4 Si pz
Vector 33 Occ=2.000000D+00 E=-2.703043D-01
MO Center= -1.5D-01, -1.5D-01, 1.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.250568 3 O py 66 0.249322 3 O py
67 0.200279 3 O pz 71 0.201077 3 O pz
62 0.172423 3 O py 63 0.138498 3 O pz
161 0.133038 6 C py 133 0.124667 5 C pz
120 -0.113052 4 Si dxy 165 0.110148 6 C py
Vector 34 Occ=0.000000D+00 E=-1.326458D-02
MO Center= 9.5D-01, -2.9D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.491922 4 Si s 14 1.544229 1 C s
285 -1.104595 15 H s 305 -1.108981 17 H s
110 1.071100 4 Si px 265 -0.966211 13 H s
295 -0.961186 16 H s 345 -0.953993 21 H s
275 -0.807911 14 H s 315 -0.800563 18 H s
Vector 35 Occ=0.000000D+00 E= 2.819427D-03
MO Center= -1.3D+00, -5.0D-01, 5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.758268 1 C s 109 -4.318487 4 Si s
215 -1.398278 8 H s 345 1.400797 21 H s
110 -1.375017 4 Si px 305 1.121681 17 H s
285 1.114589 15 H s 245 -0.917170 11 H s
255 -0.918032 12 H s 196 -0.885507 7 C s
Vector 36 Occ=0.000000D+00 E= 9.425317D-03
MO Center= 6.4D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.914059 6 C s 138 2.879051 5 C s
275 -1.630632 14 H s 315 1.621322 18 H s
295 0.980107 16 H s 305 0.961734 17 H s
285 -0.948847 15 H s 265 -0.941783 13 H s
111 0.851422 4 Si py 245 0.820010 11 H s
Vector 37 Occ=0.000000D+00 E= 1.005495D-02
MO Center= -5.0D-01, 1.5D-01, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.554109 1 C s 196 2.177340 7 C s
43 -2.142573 2 C s 325 -1.416017 19 H s
335 -1.416970 20 H s 265 1.297937 13 H s
138 -1.284971 5 C s 295 1.264090 16 H s
167 -1.170688 6 C s 225 -1.173390 9 H s
Vector 38 Occ=0.000000D+00 E= 2.699045D-02
MO Center= 8.3D-01, 1.9D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.786316 4 Si s 14 4.656215 1 C s
43 -4.662919 2 C s 196 -4.106061 7 C s
285 -2.434468 15 H s 305 -2.416588 17 H s
245 1.283051 11 H s 255 1.288844 12 H s
325 1.225009 19 H s 335 1.216187 20 H s
Vector 39 Occ=0.000000D+00 E= 3.026950D-02
MO Center= -3.7D-02, 1.0D-01, -1.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.758577 21 H s 109 2.543510 4 Si s
112 2.441154 4 Si pz 215 2.384412 8 H s
275 -2.123374 14 H s 315 -2.105876 18 H s
111 -1.978432 4 Si py 196 -1.760942 7 C s
14 -1.713229 1 C s 44 -1.593787 2 C px
Vector 40 Occ=0.000000D+00 E= 3.517276D-02
MO Center= -3.4D-01, -3.8D-01, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.473189 6 C s 138 3.372591 5 C s
255 2.610170 12 H s 245 -2.596572 11 H s
305 2.208459 17 H s 285 -2.194557 15 H s
225 -1.687884 9 H s 235 1.641160 10 H s
265 -1.226857 13 H s 295 1.190758 16 H s
Vector 41 Occ=0.000000D+00 E= 3.846298D-02
MO Center= 3.0D-01, 4.4D-01, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.858036 19 H s 335 -2.851280 20 H s
138 2.716957 5 C s 167 -2.602186 6 C s
315 -1.894114 18 H s 275 1.832056 14 H s
255 -1.578521 12 H s 111 -1.555874 4 Si py
245 1.552828 11 H s 295 1.513242 16 H s
Vector 42 Occ=0.000000D+00 E= 4.174597D-02
MO Center= 1.1D-02, -4.9D-01, 6.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.869026 1 C s 43 -6.933069 2 C s
44 2.707158 2 C px 265 -2.693032 13 H s
295 -2.620895 16 H s 275 2.113480 14 H s
315 2.084242 18 H s 245 1.919815 11 H s
255 1.895787 12 H s 15 1.771285 1 C px
Vector 43 Occ=0.000000D+00 E= 4.948005D-02
MO Center= -1.3D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.926549 4 Si s 43 -8.016707 2 C s
14 3.635316 1 C s 215 -3.530427 8 H s
196 -3.430684 7 C s 275 -2.477935 14 H s
315 -2.415018 18 H s 255 1.471218 12 H s
245 1.410682 11 H s 225 1.180535 9 H s
Vector 44 Occ=0.000000D+00 E= 5.933803D-02
MO Center= 4.1D-01, 5.0D-01, -5.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.205839 4 Si s 43 -5.960471 2 C s
345 -4.378111 21 H s 14 3.714067 1 C s
167 -3.111259 6 C s 138 -3.077756 5 C s
215 2.186138 8 H s 295 -2.017014 16 H s
265 -1.956363 13 H s 112 1.764270 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.297079D-02
MO Center= 2.2D-01, -6.9D-02, 6.3D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.925514 17 H s 285 3.856372 15 H s
225 -2.441722 9 H s 235 2.430989 10 H s
315 1.717644 18 H s 275 -1.704757 14 H s
295 1.625546 16 H s 265 -1.588286 13 H s
168 1.365115 6 C px 139 -1.347209 5 C px
Vector 46 Occ=0.000000D+00 E= 7.052434D-02
MO Center= 1.7D-01, 6.0D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.832912 20 H s 325 -3.783326 19 H s
315 -3.619888 18 H s 275 3.597401 14 H s
255 -2.301460 12 H s 245 2.288976 11 H s
138 -2.134900 5 C s 167 1.964480 6 C s
265 -1.604767 13 H s 295 1.566831 16 H s
Vector 47 Occ=0.000000D+00 E= 7.134764D-02
MO Center= 1.7D-01, -1.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.919959 4 Si s 43 3.892559 2 C s
72 -2.681719 3 O s 285 -2.631625 15 H s
305 -2.570241 17 H s 14 -1.667526 1 C s
295 1.613846 16 H s 265 1.524681 13 H s
106 -1.505693 4 Si px 325 -1.295573 19 H s
Vector 48 Occ=0.000000D+00 E= 7.425491D-02
MO Center= 1.6D+00, 1.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.103782 4 Si s 138 -7.639106 5 C s
167 -7.432165 6 C s 110 6.405030 4 Si px
196 -4.361032 7 C s 285 -3.552734 15 H s
305 -3.466233 17 H s 14 -2.629017 1 C s
345 -2.213482 21 H s 169 -2.109595 6 C py
Vector 49 Occ=0.000000D+00 E= 7.681265D-02
MO Center= -4.2D-01, -7.6D-01, 9.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.680877 11 H s 255 -4.648683 12 H s
265 4.594337 13 H s 295 -4.419867 16 H s
225 -2.938547 9 H s 235 2.931775 10 H s
167 2.745829 6 C s 45 2.237369 2 C py
138 -2.002703 5 C s 315 1.800514 18 H s
Vector 50 Occ=0.000000D+00 E= 8.245471D-02
MO Center= -2.2D-01, -9.0D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.484278 4 Si s 110 6.309695 4 Si px
43 4.811168 2 C s 14 -4.624975 1 C s
138 -3.742817 5 C s 167 -3.658957 6 C s
345 -3.484203 21 H s 196 -2.895861 7 C s
46 -2.418849 2 C pz 15 -2.060843 1 C px
Vector 51 Occ=0.000000D+00 E= 9.222982D-02
MO Center= 2.6D-01, 1.7D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.824131 4 Si pz 111 -10.336638 4 Si py
109 8.587968 4 Si s 14 -6.252585 1 C s
196 4.704504 7 C s 167 -4.103907 6 C s
335 4.051976 20 H s 138 -4.026670 5 C s
325 4.014823 19 H s 44 -3.800540 2 C px
Vector 52 Occ=0.000000D+00 E= 9.608323D-02
MO Center= -7.0D-02, 5.5D-02, -7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.537877 4 Si py 112 4.916169 4 Si pz
315 3.189054 18 H s 275 -3.093158 14 H s
295 2.330437 16 H s 265 -2.011917 13 H s
325 -1.744275 19 H s 335 1.663324 20 H s
225 1.296548 9 H s 235 -1.296991 10 H s
Vector 53 Occ=0.000000D+00 E= 9.736749D-02
MO Center= 5.9D-01, -3.3D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.894099 2 C s 110 6.090978 4 Si px
112 -3.793492 4 Si pz 111 3.451850 4 Si py
345 -3.409916 21 H s 14 -2.923311 1 C s
109 2.262064 4 Si s 275 -2.085834 14 H s
15 -2.001279 1 C px 315 -1.948040 18 H s
Vector 54 Occ=0.000000D+00 E= 1.020772D-01
MO Center= 9.2D-01, 4.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.248567 4 Si s 196 -4.446832 7 C s
138 -4.224153 5 C s 112 3.983381 4 Si pz
167 -3.836866 6 C s 110 3.809198 4 Si px
141 3.158586 5 C pz 169 -3.084244 6 C py
265 -3.052047 13 H s 295 -2.727568 16 H s
Vector 55 Occ=0.000000D+00 E= 1.048105D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.545460 6 C s 138 5.248789 5 C s
111 -2.799815 4 Si py 169 -2.483190 6 C py
285 -2.489167 15 H s 295 -2.470566 16 H s
305 2.267428 17 H s 112 -2.243925 4 Si pz
141 -2.206611 5 C pz 265 2.130784 13 H s
Vector 56 Occ=0.000000D+00 E= 1.122822D-01
MO Center= -4.3D-01, -2.6D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.436768 4 Si s 14 13.701728 1 C s
43 -8.192610 2 C s 15 3.220844 1 C px
44 2.901402 2 C px 245 -2.451123 11 H s
255 -2.355753 12 H s 345 -2.080202 21 H s
112 2.045121 4 Si pz 285 -1.979165 15 H s
Vector 57 Occ=0.000000D+00 E= 1.211504D-01
MO Center= -1.8D+00, -2.6D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.203176 4 Si s 14 -10.001702 1 C s
44 -8.490715 2 C px 43 8.135449 2 C s
15 -5.555243 1 C px 225 -3.084413 9 H s
17 -2.842060 1 C pz 235 -2.646067 10 H s
295 -2.433648 16 H s 265 -2.348958 13 H s
Vector 58 Occ=0.000000D+00 E= 1.223548D-01
MO Center= -7.8D-01, -4.8D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.540893 4 Si py 235 -3.545429 10 H s
16 3.381282 1 C py 112 3.072201 4 Si pz
225 3.068450 9 H s 305 2.928305 17 H s
285 -2.656037 15 H s 45 -2.580418 2 C py
17 2.276212 1 C pz 168 -2.227786 6 C px
Vector 59 Occ=0.000000D+00 E= 1.274004D-01
MO Center= -3.6D-02, -1.1D-01, 1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.691342 4 Si s 43 -11.323350 2 C s
110 5.421846 4 Si px 345 -4.428867 21 H s
167 -4.214120 6 C s 138 -4.164799 5 C s
285 -3.908145 15 H s 305 -3.855282 17 H s
255 3.485567 12 H s 245 3.434786 11 H s
Vector 60 Occ=0.000000D+00 E= 1.351381D-01
MO Center= -1.2D+00, -4.4D-01, 5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.352548 1 C s 196 -4.849443 7 C s
215 -3.596268 8 H s 255 3.012160 12 H s
245 2.996717 11 H s 265 2.708377 13 H s
295 2.656228 16 H s 285 -2.564955 15 H s
305 -2.499822 17 H s 110 2.248647 4 Si px
Vector 61 Occ=0.000000D+00 E= 1.409905D-01
MO Center= 3.8D-01, -6.0D-01, 7.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.695550 5 C s 167 -10.483812 6 C s
111 -4.802087 4 Si py 112 -4.164001 4 Si pz
245 3.082980 11 H s 255 -3.092532 12 H s
295 2.945437 16 H s 265 -2.885365 13 H s
335 -1.882617 20 H s 325 1.831664 19 H s
Vector 62 Occ=0.000000D+00 E= 1.458483D-01
MO Center= -9.8D-01, -2.8D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.548854 1 C s 43 -10.301953 2 C s
44 8.794254 2 C px 138 -5.620309 5 C s
167 -5.486815 6 C s 215 -4.784559 8 H s
109 4.160671 4 Si s 315 4.122866 18 H s
275 4.017852 14 H s 15 2.979116 1 C px
Vector 63 Occ=0.000000D+00 E= 1.472982D-01
MO Center= -1.8D-01, 5.2D-01, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.183623 5 C s 167 -5.502441 6 C s
325 5.248817 19 H s 335 -4.835579 20 H s
112 -4.618493 4 Si pz 111 -3.842181 4 Si py
275 3.346984 14 H s 235 3.307458 10 H s
225 -3.262722 9 H s 245 -3.164439 11 H s
Vector 64 Occ=0.000000D+00 E= 1.488422D-01
MO Center= 1.4D+00, 4.9D-01, -7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.999930 7 C s 43 -10.792625 2 C s
112 8.641072 4 Si pz 111 -7.953315 4 Si py
110 -7.205130 4 Si px 167 -3.650433 6 C s
305 3.598354 17 H s 109 -3.567027 4 Si s
285 3.495731 15 H s 335 -2.902081 20 H s
Vector 65 Occ=0.000000D+00 E= 1.532700D-01
MO Center= -7.9D-01, 2.8D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.551657 1 C s 43 -13.904522 2 C s
109 8.341215 4 Si s 44 6.932961 2 C px
167 -6.346069 6 C s 138 -6.195189 5 C s
110 6.036901 4 Si px 15 4.880008 1 C px
345 -3.247443 21 H s 196 -3.149156 7 C s
Vector 66 Occ=0.000000D+00 E= 1.581679D-01
MO Center= 6.7D-01, -4.4D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.117127 2 C s 14 -12.230081 1 C s
112 -10.550440 4 Si pz 111 9.294028 4 Si py
110 5.812838 4 Si px 265 5.784364 13 H s
295 5.794601 16 H s 345 -5.695047 21 H s
245 -4.647887 11 H s 196 -3.823658 7 C s
Vector 67 Occ=0.000000D+00 E= 1.588308D-01
MO Center= 7.8D-01, -2.4D-01, 5.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.538102 14 H s 255 6.304972 12 H s
315 6.277013 18 H s 245 -5.697447 11 H s
112 5.181087 4 Si pz 140 4.551366 5 C py
111 4.281603 4 Si py 170 3.701054 6 C pz
305 3.287675 17 H s 169 3.216225 6 C py
Vector 68 Occ=0.000000D+00 E= 1.670889D-01
MO Center= 6.5D-01, -2.5D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -10.921538 6 C s 138 10.687702 5 C s
169 -4.866045 6 C py 141 -4.200231 5 C pz
45 -3.967034 2 C py 140 -3.455079 5 C py
46 -3.136570 2 C pz 315 -2.986298 18 H s
170 -2.744292 6 C pz 275 2.684105 14 H s
Vector 69 Occ=0.000000D+00 E= 1.698824D-01
MO Center= -1.3D+00, -2.5D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.442476 2 C s 14 -12.941436 1 C s
196 10.518210 7 C s 109 -9.259280 4 Si s
112 5.936276 4 Si pz 345 5.010858 21 H s
111 -4.871215 4 Si py 197 -3.721627 7 C px
215 3.664245 8 H s 275 3.417265 14 H s
Vector 70 Occ=0.000000D+00 E= 1.724761D-01
MO Center= 8.2D-01, 8.5D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 59.502458 4 Si s 138 -17.099102 5 C s
167 -15.645751 6 C s 196 -15.124013 7 C s
14 -12.771210 1 C s 112 12.180145 4 Si pz
111 -9.680831 4 Si py 140 7.004293 5 C py
44 -6.489914 2 C px 305 -4.993958 17 H s
Vector 71 Occ=0.000000D+00 E= 1.735393D-01
MO Center= 1.0D+00, -2.5D-01, -9.6D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.089841 4 Si s 167 -6.996290 6 C s
295 6.233758 16 H s 170 -6.082342 6 C pz
265 -5.771506 13 H s 315 -5.392542 18 H s
198 4.910214 7 C py 325 -4.863804 19 H s
335 4.779090 20 H s 275 3.945803 14 H s
Vector 72 Occ=0.000000D+00 E= 1.819671D-01
MO Center= 1.2D+00, 7.6D-01, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.715698 4 Si s 112 18.372650 4 Si pz
167 -16.309058 6 C s 138 -15.481745 5 C s
111 -15.149735 4 Si py 14 -12.805238 1 C s
196 12.137380 7 C s 44 -9.186625 2 C px
325 6.220310 19 H s 335 5.720294 20 H s
Vector 73 Occ=0.000000D+00 E= 1.837787D-01
MO Center= 2.4D-01, -1.4D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.868498 17 H s 285 6.619241 15 H s
138 -5.750589 5 C s 109 4.963847 4 Si s
265 -4.247508 13 H s 168 4.134669 6 C px
139 -3.959065 5 C px 245 -3.747821 11 H s
45 -3.582139 2 C py 255 3.368317 12 H s
Vector 74 Occ=0.000000D+00 E= 1.848217D-01
MO Center= 8.1D-01, 3.7D-01, -4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 13.922997 4 Si px 109 13.016061 4 Si s
197 -4.835322 7 C px 106 -3.493464 4 Si px
139 -2.918357 5 C px 168 -2.926103 6 C px
196 -2.833833 7 C s 15 2.726443 1 C px
44 -2.684098 2 C px 167 -2.220198 6 C s
Vector 75 Occ=0.000000D+00 E= 1.866260D-01
MO Center= 9.3D-02, -1.0D-02, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.767033 4 Si s 138 -26.101708 5 C s
167 -25.981819 6 C s 43 -18.577358 2 C s
112 11.713039 4 Si pz 111 -9.537518 4 Si py
169 -8.516759 6 C py 141 8.008529 5 C pz
265 -6.188489 13 H s 295 -6.209349 16 H s
Vector 76 Occ=0.000000D+00 E= 1.913458D-01
MO Center= -7.2D-02, 5.2D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.521348 5 C s 167 -7.408253 6 C s
335 -5.360139 20 H s 325 5.077679 19 H s
315 3.133044 18 H s 275 -3.099934 14 H s
198 -2.689579 7 C py 199 -2.423249 7 C pz
245 1.952852 11 H s 141 -1.802180 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.973349D-01
MO Center= 8.0D-01, -6.6D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.635363 16 H s 265 6.460550 13 H s
245 5.000645 11 H s 255 -4.956952 12 H s
111 -4.659877 4 Si py 112 -3.540648 4 Si pz
45 3.013753 2 C py 170 2.596399 6 C pz
138 -2.551469 5 C s 46 2.351827 2 C pz
Vector 78 Occ=0.000000D+00 E= 2.033299D-01
MO Center= -2.3D-01, -5.4D-02, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.926390 1 C s 109 -26.995463 4 Si s
43 -21.052304 2 C s 112 -18.869579 4 Si pz
167 17.647365 6 C s 138 17.182254 5 C s
44 15.508975 2 C px 111 15.377535 4 Si py
196 -12.656142 7 C s 15 7.965605 1 C px
Vector 79 Occ=0.000000D+00 E= 2.096790D-01
MO Center= -1.7D+00, -3.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.605966 11 H s 255 -5.571249 12 H s
45 3.847930 2 C py 225 -3.631365 9 H s
235 3.637548 10 H s 46 3.092783 2 C pz
295 -3.033688 16 H s 265 2.964605 13 H s
167 2.048374 6 C s 16 -1.953190 1 C py
Vector 80 Occ=0.000000D+00 E= 2.132529D-01
MO Center= -1.7D-02, -2.3D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.064516 4 Si pz 196 24.495898 7 C s
111 -23.174074 4 Si py 109 20.712199 4 Si s
44 -14.724308 2 C px 14 -14.439079 1 C s
167 -13.141230 6 C s 138 -12.945752 5 C s
43 -9.484742 2 C s 110 -7.334579 4 Si px
Vector 81 Occ=0.000000D+00 E= 2.273689D-01
MO Center= 6.2D-01, -3.5D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.462008 4 Si py 275 -2.978800 14 H s
315 2.938022 18 H s 112 2.836708 4 Si pz
274 -2.831623 14 H s 314 2.809103 18 H s
140 2.700412 5 C py 170 2.598420 6 C pz
225 2.544670 9 H s 235 -2.536321 10 H s
Vector 82 Occ=0.000000D+00 E= 2.386462D-01
MO Center= -8.1D-02, 1.0D-02, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.566400 4 Si s 14 -23.782845 1 C s
43 21.110861 2 C s 44 -8.476274 2 C px
110 8.390193 4 Si px 15 -7.766983 1 C px
196 -7.125706 7 C s 72 -5.708747 3 O s
167 -5.015635 6 C s 345 -4.776784 21 H s
Vector 83 Occ=0.000000D+00 E= 2.435525D-01
MO Center= -1.4D+00, -4.7D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 53.092512 4 Si s 43 -36.096396 2 C s
14 24.392221 1 C s 167 -15.460377 6 C s
138 -14.818110 5 C s 112 8.144446 4 Si pz
111 -7.490586 4 Si py 15 7.211317 1 C px
169 -4.931339 6 C py 110 4.584064 4 Si px
Vector 84 Occ=0.000000D+00 E= 2.439698D-01
MO Center= 7.5D-01, -2.1D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.078803 4 Si s 196 -12.276881 7 C s
110 10.469410 4 Si px 44 6.851591 2 C px
111 5.777023 4 Si py 112 -5.707156 4 Si pz
43 5.543889 2 C s 138 -5.435550 5 C s
167 -4.826741 6 C s 285 -4.751591 15 H s
Vector 85 Occ=0.000000D+00 E= 2.461258D-01
MO Center= -1.9D-01, 4.5D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.694923 4 Si py 112 9.995031 4 Si pz
138 -6.212416 5 C s 45 -4.956419 2 C py
167 4.724891 6 C s 141 4.059214 5 C pz
275 -3.987786 14 H s 325 -3.998532 19 H s
335 3.981117 20 H s 46 -3.863548 2 C pz
Vector 86 Occ=0.000000D+00 E= 2.711306D-01
MO Center= -1.2D+00, -5.8D-01, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 41.888125 4 Si s 14 -18.346096 1 C s
44 -16.214700 2 C px 167 -9.801784 6 C s
138 -9.647667 5 C s 112 5.718323 4 Si pz
15 -5.277442 1 C px 72 4.916774 3 O s
111 -4.589682 4 Si py 43 4.203622 2 C s
Vector 87 Occ=0.000000D+00 E= 2.922229D-01
MO Center= -2.1D+00, -2.2D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.175756 1 C s 43 -19.246804 2 C s
109 16.008466 4 Si s 167 -8.286870 6 C s
196 8.296386 7 C s 138 -8.158031 5 C s
112 7.638876 4 Si pz 10 6.982835 1 C s
111 -6.178517 4 Si py 15 4.165392 1 C px
Vector 88 Occ=0.000000D+00 E= 3.021887D-01
MO Center= -7.7D-01, -2.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.413726 2 C s 14 -19.954574 1 C s
109 -14.186446 4 Si s 39 9.350577 2 C s
196 9.287139 7 C s 10 -4.036639 1 C s
72 -3.451367 3 O s 93 -3.311787 4 Si s
244 -3.276983 11 H s 255 -3.285686 12 H s
Vector 89 Occ=0.000000D+00 E= 3.131257D-01
MO Center= 1.5D+00, -1.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.140538 5 C s 167 -26.071696 6 C s
169 -7.472275 6 C py 141 -6.824374 5 C pz
284 -4.610094 15 H s 304 4.598694 17 H s
111 -4.452445 4 Si py 107 -4.221147 4 Si py
134 3.964413 5 C s 163 -3.915575 6 C s
Vector 90 Occ=0.000000D+00 E= 3.241923D-01
MO Center= 3.3D-02, -6.2D-02, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.881001 4 Si s 14 -20.250466 1 C s
44 -11.656003 2 C px 167 -7.835049 6 C s
112 7.795276 4 Si pz 138 -6.819235 5 C s
111 -6.694309 4 Si py 196 -6.682042 7 C s
72 -5.363792 3 O s 15 -4.278923 1 C px
Vector 91 Occ=0.000000D+00 E= 3.290014D-01
MO Center= -3.6D-01, 1.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.165418 11 H s 255 -3.054833 12 H s
45 2.913067 2 C py 74 -2.777537 3 O py
138 -2.572078 5 C s 108 2.351091 4 Si pz
46 2.267457 2 C pz 107 2.245566 4 Si py
75 -2.188645 3 O pz 112 1.909353 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.340784D-01
MO Center= 1.0D+00, 8.0D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 39.766389 7 C s 138 -24.698583 5 C s
167 -24.493196 6 C s 112 19.773441 4 Si pz
14 -19.430384 1 C s 109 18.316722 4 Si s
111 -16.153939 4 Si py 44 -10.332133 2 C px
199 10.130256 7 C pz 198 -8.120605 7 C py
Vector 93 Occ=0.000000D+00 E= 3.491381D-01
MO Center= -6.5D-01, 4.3D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.925480 2 C s 196 -13.115865 7 C s
112 -5.401152 4 Si pz 109 -4.750740 4 Si s
111 4.335362 4 Si py 14 4.066439 1 C s
72 -3.708719 3 O s 73 3.685330 3 O px
192 -3.120983 7 C s 324 3.133961 19 H s
Vector 94 Occ=0.000000D+00 E= 3.583004D-01
MO Center= 4.2D-01, -1.1D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.581409 5 C s 167 13.477169 6 C s
93 -10.098785 4 Si s 109 -8.360957 4 Si s
14 -7.980261 1 C s 196 7.436974 7 C s
192 4.131118 7 C s 44 -3.929531 2 C px
274 -3.929491 14 H s 314 -3.862240 18 H s
Vector 95 Occ=0.000000D+00 E= 3.651168D-01
MO Center= 7.4D-01, 1.2D-02, -2.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.571242 6 C s 138 13.042334 5 C s
111 -3.660880 4 Si py 335 -3.041413 20 H s
112 -3.008813 4 Si pz 325 3.018484 19 H s
107 2.916919 4 Si py 294 2.708867 16 H s
265 -2.654953 13 H s 295 2.662400 16 H s
Vector 96 Occ=0.000000D+00 E= 3.768934D-01
MO Center= 1.0D+00, -8.4D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 57.294381 4 Si s 138 -19.761361 5 C s
167 -19.302631 6 C s 43 -13.057672 2 C s
14 -12.146428 1 C s 112 10.522119 4 Si pz
72 8.574686 3 O s 111 -8.526066 4 Si py
44 -8.469605 2 C px 106 7.556794 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.853561D-01
MO Center= -8.3D-02, 2.0D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.117384 2 C s 109 -15.016109 4 Si s
72 -6.084319 3 O s 167 3.831467 6 C s
14 -3.579744 1 C s 196 3.553016 7 C s
112 -3.436023 4 Si pz 108 -3.213250 4 Si pz
111 2.996862 4 Si py 138 2.992746 5 C s
Vector 98 Occ=0.000000D+00 E= 3.969360D-01
MO Center= -1.6D-03, -3.3D-02, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.443242 5 C s 167 -7.903980 6 C s
107 -3.799863 4 Si py 45 -3.535364 2 C py
108 -3.185818 4 Si pz 111 -2.943693 4 Si py
46 -2.845118 2 C pz 169 -2.839949 6 C py
141 -2.653137 5 C pz 112 -2.605055 4 Si pz
Vector 99 Occ=0.000000D+00 E= 4.018262D-01
MO Center= -9.0D-01, 1.6D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.461602 5 C s 167 14.529477 6 C s
196 -13.386650 7 C s 109 -9.118478 4 Si s
73 -5.653764 3 O px 112 -4.713841 4 Si pz
110 -4.668801 4 Si px 43 -4.318200 2 C s
111 3.841645 4 Si py 344 3.592492 21 H s
Vector 100 Occ=0.000000D+00 E= 4.324948D-01
MO Center= -7.6D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.720941 2 C s 14 20.220867 1 C s
93 -14.081035 4 Si s 109 -9.781601 4 Si s
72 9.722470 3 O s 110 -8.008145 4 Si px
196 6.768829 7 C s 10 6.002482 1 C s
106 5.415524 4 Si px 44 5.369195 2 C px
Vector 101 Occ=0.000000D+00 E= 4.409999D-01
MO Center= 5.4D-01, 1.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.320587 4 Si s 93 18.202457 4 Si s
43 -14.616649 2 C s 14 11.379889 1 C s
167 -8.231852 6 C s 138 -7.801329 5 C s
72 -6.692405 3 O s 196 6.534484 7 C s
112 5.642406 4 Si pz 73 -5.583754 3 O px
Vector 102 Occ=0.000000D+00 E= 4.444038D-01
MO Center= -1.1D+00, -2.0D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.262163 5 C s 167 -5.964327 6 C s
134 -5.242199 5 C s 163 5.166847 6 C s
107 2.793714 4 Si py 111 -2.673883 4 Si py
112 -2.545058 4 Si pz 295 2.529825 16 H s
108 2.417505 4 Si pz 265 -2.295923 13 H s
Vector 103 Occ=0.000000D+00 E= 4.503071D-01
MO Center= -6.2D-01, 1.9D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.166345 7 C s 93 13.058422 4 Si s
72 -10.897546 3 O s 43 9.025225 2 C s
110 8.648715 4 Si px 112 -7.821298 4 Si pz
111 6.701959 4 Si py 39 6.579542 2 C s
106 -5.092659 4 Si px 167 4.458805 6 C s
Vector 104 Occ=0.000000D+00 E= 4.658545D-01
MO Center= -1.9D-01, -6.6D-02, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.190638 5 C s 163 -4.143128 6 C s
111 4.091970 4 Si py 245 -4.069034 11 H s
255 4.055736 12 H s 112 3.674299 4 Si pz
45 -3.484970 2 C py 46 -2.740212 2 C pz
265 -2.448233 13 H s 295 2.401330 16 H s
Vector 105 Occ=0.000000D+00 E= 5.010056D-01
MO Center= -6.1D-01, -2.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.531542 4 Si py 112 2.118440 4 Si pz
325 -1.828618 19 H s 335 1.772821 20 H s
244 -1.654398 11 H s 254 1.637976 12 H s
16 1.527056 1 C py 305 1.528057 17 H s
285 -1.487942 15 H s 168 -1.455478 6 C px
Vector 106 Occ=0.000000D+00 E= 5.073428D-01
MO Center= 1.3D+00, 2.1D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.614187 1 C s 109 -9.994219 4 Si s
196 -8.287573 7 C s 43 -7.906464 2 C s
138 7.501089 5 C s 167 7.374428 6 C s
112 -7.148187 4 Si pz 44 6.179389 2 C px
111 5.890704 4 Si py 140 -3.167504 5 C py
Vector 107 Occ=0.000000D+00 E= 5.118881D-01
MO Center= 4.6D-01, 4.6D-01, -5.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.664730 2 C s 72 -4.351620 3 O s
192 -3.432638 7 C s 14 -3.099504 1 C s
93 2.874024 4 Si s 109 2.755141 4 Si s
197 2.602326 7 C px 43 2.535899 2 C s
112 2.410097 4 Si pz 335 2.384715 20 H s
Vector 108 Occ=0.000000D+00 E= 5.156707D-01
MO Center= 1.9D-01, -4.4D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.552956 1 C s 93 11.423708 4 Si s
192 -7.314027 7 C s 39 -7.140904 2 C s
138 7.156807 5 C s 167 7.059207 6 C s
72 -6.841977 3 O s 14 5.978457 1 C s
196 -4.747922 7 C s 43 -4.313427 2 C s
Vector 109 Occ=0.000000D+00 E= 5.172138D-01
MO Center= 1.3D+00, 2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.226567 6 C pz 140 3.037140 5 C py
198 -2.809013 7 C py 295 -2.572818 16 H s
265 2.374211 13 H s 274 -2.349731 14 H s
324 2.345424 19 H s 138 2.284469 5 C s
334 -2.284850 20 H s 314 2.199953 18 H s
Vector 110 Occ=0.000000D+00 E= 5.220975D-01
MO Center= 7.9D-01, 4.8D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.936950 4 Si s 112 9.792748 4 Si pz
14 -8.863745 1 C s 111 -7.975743 4 Si py
163 5.416098 6 C s 134 5.282666 5 C s
93 -4.840411 4 Si s 196 -4.453165 7 C s
10 -4.372081 1 C s 138 -4.271591 5 C s
Vector 111 Occ=0.000000D+00 E= 5.243308D-01
MO Center= 1.1D+00, -1.6D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.403221 6 C s 138 9.064652 5 C s
107 -5.228415 4 Si py 108 -4.424132 4 Si pz
134 3.418651 5 C s 163 -3.051445 6 C s
275 -3.057414 14 H s 315 3.010677 18 H s
112 2.715830 4 Si pz 111 2.669603 4 Si py
Vector 112 Occ=0.000000D+00 E= 5.344963D-01
MO Center= 4.8D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.435351 6 C s 134 6.199238 5 C s
138 4.624936 5 C s 167 -4.470703 6 C s
305 4.107607 17 H s 285 -3.957975 15 H s
168 -3.117380 6 C px 139 3.061031 5 C px
107 -2.730746 4 Si py 108 -2.060307 4 Si pz
Vector 113 Occ=0.000000D+00 E= 5.395437D-01
MO Center= -1.3D+00, -1.7D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.155803 1 C s 43 -13.525841 2 C s
109 -11.900005 4 Si s 10 7.017815 1 C s
44 6.872452 2 C px 72 5.791889 3 O s
93 -4.947016 4 Si s 112 -3.845865 4 Si pz
15 3.450118 1 C px 111 3.115953 4 Si py
Vector 114 Occ=0.000000D+00 E= 5.468925D-01
MO Center= 5.4D-01, -1.8D-02, 9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.386552 5 C s 163 -3.363336 6 C s
167 2.905348 6 C s 111 2.638843 4 Si py
138 -2.442212 5 C s 325 -2.339306 19 H s
314 2.298200 18 H s 335 2.300586 20 H s
274 -2.274206 14 H s 169 1.657416 6 C py
Vector 115 Occ=0.000000D+00 E= 5.516769D-01
MO Center= -1.5D+00, -4.3D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.940952 4 Si s 14 -10.194210 1 C s
39 -7.963155 2 C s 93 7.368730 4 Si s
112 7.374399 4 Si pz 192 -6.897825 7 C s
196 6.895957 7 C s 111 -5.873926 4 Si py
44 -5.545404 2 C px 138 -5.357663 5 C s
Vector 116 Occ=0.000000D+00 E= 5.611369D-01
MO Center= -1.4D+00, -1.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.788998 4 Si s 192 -8.132658 7 C s
10 6.599185 1 C s 39 -6.429600 2 C s
14 -4.948817 1 C s 112 4.271278 4 Si pz
167 -3.595136 6 C s 138 -3.471687 5 C s
111 -3.428370 4 Si py 163 -3.118491 6 C s
Vector 117 Occ=0.000000D+00 E= 5.679012D-01
MO Center= 1.6D-01, -1.1D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.810623 4 Si s 167 -7.028970 6 C s
138 -6.878808 5 C s 192 5.750030 7 C s
93 5.078368 4 Si s 14 -4.998809 1 C s
44 -3.953507 2 C px 15 -2.963790 1 C px
39 -2.891925 2 C s 112 2.720918 4 Si pz
Vector 118 Occ=0.000000D+00 E= 5.694712D-01
MO Center= -5.0D-01, -5.2D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.399596 4 Si s 196 -8.960340 7 C s
192 8.466915 7 C s 138 -7.046400 5 C s
167 -6.963104 6 C s 39 -6.557617 2 C s
134 6.510339 5 C s 163 5.980666 6 C s
110 4.168952 4 Si px 345 -4.086770 21 H s
Vector 119 Occ=0.000000D+00 E= 5.720698D-01
MO Center= -1.2D+00, 2.9D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.895625 10 H s 225 2.879109 9 H s
12 -2.120234 1 C py 224 -1.738492 9 H s
234 1.745398 10 H s 13 -1.687511 1 C pz
324 -1.667185 19 H s 194 1.644858 7 C py
334 1.636522 20 H s 265 -1.593329 13 H s
Vector 120 Occ=0.000000D+00 E= 5.725178D-01
MO Center= 7.3D-01, -3.3D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.948259 4 Si s 163 3.667447 6 C s
315 -3.377566 18 H s 275 3.213332 14 H s
255 -2.191442 12 H s 170 -2.117080 6 C pz
134 -2.102845 5 C s 140 -1.876482 5 C py
245 1.817998 11 H s 198 1.788514 7 C py
Vector 121 Occ=0.000000D+00 E= 5.812803D-01
MO Center= -1.1D+00, -4.6D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.474961 4 Si s 111 -4.212029 4 Si py
163 3.580203 6 C s 138 -2.872014 5 C s
45 2.404417 2 C py 295 -2.377454 16 H s
46 2.313140 2 C pz 93 -2.254634 4 Si s
224 -2.187427 9 H s 315 -2.142109 18 H s
Vector 122 Occ=0.000000D+00 E= 5.832061D-01
MO Center= 2.0D-01, 9.2D-02, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.418993 4 Si s 93 -13.225620 4 Si s
192 11.426134 7 C s 134 10.267274 5 C s
167 -9.737320 6 C s 163 9.629545 6 C s
138 -9.445454 5 C s 112 7.443242 4 Si pz
10 7.381231 1 C s 43 -7.034067 2 C s
Vector 123 Occ=0.000000D+00 E= 5.872230D-01
MO Center= -9.7D-02, -3.9D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.710544 1 C s 43 -9.609441 2 C s
196 -7.265767 7 C s 44 7.085747 2 C px
163 6.966925 6 C s 134 6.846646 5 C s
10 4.793435 1 C s 192 -4.264462 7 C s
93 -3.786720 4 Si s 39 -3.441049 2 C s
Vector 124 Occ=0.000000D+00 E= 5.938614D-01
MO Center= 4.9D-01, -3.1D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.374980 6 C s 138 4.973707 5 C s
134 3.710075 5 C s 163 -3.457703 6 C s
265 -3.006663 13 H s 295 3.019252 16 H s
244 2.694467 11 H s 254 -2.680158 12 H s
304 2.655464 17 H s 245 -2.629452 11 H s
Vector 125 Occ=0.000000D+00 E= 6.050943D-01
MO Center= 9.9D-01, -3.1D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.202965 2 C s 109 15.316150 4 Si s
14 14.849254 1 C s 196 -11.419094 7 C s
134 10.041449 5 C s 163 9.935952 6 C s
93 -9.339114 4 Si s 44 7.376986 2 C px
110 5.257256 4 Si px 112 -4.498349 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.148380D-01
MO Center= 4.9D-01, 3.1D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.014870 2 C s 134 -6.443711 5 C s
39 6.091690 2 C s 192 5.944589 7 C s
14 -5.544851 1 C s 138 -4.896484 5 C s
163 -4.579111 6 C s 10 -4.021937 1 C s
110 3.766089 4 Si px 167 -3.568161 6 C s
Vector 127 Occ=0.000000D+00 E= 6.162470D-01
MO Center= 8.0D-01, -3.9D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.923714 6 C s 134 -8.480432 5 C s
167 7.518187 6 C s 138 -6.393560 5 C s
284 3.389107 15 H s 304 -3.393034 17 H s
107 3.358803 4 Si py 159 -3.004306 6 C s
130 2.562611 5 C s 108 2.444347 4 Si pz
Vector 128 Occ=0.000000D+00 E= 6.214598D-01
MO Center= -9.4D-02, 4.5D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.775734 4 Si s 93 -10.252569 4 Si s
196 -9.510722 7 C s 72 7.245592 3 O s
39 -6.589293 2 C s 43 -4.866032 2 C s
163 3.488737 6 C s 134 3.409149 5 C s
199 -2.796169 7 C pz 73 2.702963 3 O px
Vector 129 Occ=0.000000D+00 E= 6.504420D-01
MO Center= -1.8D-01, -4.1D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.014333 4 Si s 43 -20.188610 2 C s
167 -19.223071 6 C s 39 -16.122908 2 C s
138 -14.739338 5 C s 93 -14.239246 4 Si s
72 12.959738 3 O s 14 9.508898 1 C s
112 9.186415 4 Si pz 192 9.054555 7 C s
Vector 130 Occ=0.000000D+00 E= 6.516032D-01
MO Center= 4.7D-01, 1.3D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.249975 5 C s 167 -8.782373 6 C s
163 -7.497122 6 C s 134 6.838524 5 C s
109 -6.017579 4 Si s 274 -3.887048 14 H s
141 -3.271775 5 C pz 314 3.161023 18 H s
264 -3.018512 13 H s 93 2.952431 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.628437D-01
MO Center= -5.9D-01, -4.8D-02, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -21.578396 4 Si s 43 19.759987 2 C s
196 -18.297115 7 C s 138 14.176931 5 C s
167 12.854132 6 C s 39 12.708461 2 C s
112 -11.047785 4 Si pz 93 -9.380319 4 Si s
111 8.847842 4 Si py 10 8.463247 1 C s
Vector 132 Occ=0.000000D+00 E= 6.691908D-01
MO Center= -7.3D-01, -6.9D-02, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.688908 7 C s 109 8.400763 4 Si s
14 -7.634951 1 C s 39 4.547297 2 C s
93 -3.656410 4 Si s 134 3.092404 5 C s
163 3.067283 6 C s 43 2.842165 2 C s
199 -2.634540 7 C pz 108 -2.584361 4 Si pz
Vector 133 Occ=0.000000D+00 E= 6.875600D-01
MO Center= 9.2D-01, 6.5D-02, -5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.623700 5 C s 167 -9.197613 6 C s
163 -3.842324 6 C s 134 3.807487 5 C s
169 -2.981073 6 C py 264 -2.945038 13 H s
141 -2.910370 5 C pz 294 2.839445 16 H s
325 2.152251 19 H s 335 -2.131171 20 H s
Vector 134 Occ=0.000000D+00 E= 7.056336D-01
MO Center= 8.6D-01, 3.6D-01, -4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -16.644693 4 Si s 14 15.331106 1 C s
44 8.205990 2 C px 167 7.278870 6 C s
138 7.132596 5 C s 196 -7.027090 7 C s
112 -6.694044 4 Si pz 111 5.529369 4 Si py
108 -4.836964 4 Si pz 107 3.954802 4 Si py
Vector 135 Occ=0.000000D+00 E= 7.076874D-01
MO Center= 1.2D+00, -3.1D-03, 8.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.187975 6 C s 138 -3.041566 5 C s
107 -2.202386 4 Si py 111 2.085739 4 Si py
108 -1.885389 4 Si pz 164 1.633853 6 C px
112 1.585416 4 Si pz 135 -1.569290 5 C px
304 -1.224403 17 H s 294 -1.159912 16 H s
Vector 136 Occ=0.000000D+00 E= 7.161114D-01
MO Center= 1.1D+00, 2.3D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.345052 4 Si s 196 -13.735199 7 C s
138 -13.216308 5 C s 167 -13.074248 6 C s
43 6.781271 2 C s 93 -4.172828 4 Si s
110 3.994454 4 Si px 274 3.670709 14 H s
314 3.657680 18 H s 334 3.646923 20 H s
Vector 137 Occ=0.000000D+00 E= 7.327391D-01
MO Center= -1.5D+00, -4.0D-01, 4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.568105 2 C s 39 17.109069 2 C s
14 14.741163 1 C s 10 -11.326407 1 C s
196 -7.320925 7 C s 109 6.370693 4 Si s
35 -4.147212 2 C s 40 -3.888581 2 C px
72 -3.882943 3 O s 15 3.529869 1 C px
Vector 138 Occ=0.000000D+00 E= 7.428377D-01
MO Center= -1.4D-01, 1.6D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.312245 2 C s 109 -11.839467 4 Si s
196 -10.067454 7 C s 14 -9.160440 1 C s
112 -8.776586 4 Si pz 111 7.267830 4 Si py
138 7.161435 5 C s 167 7.117690 6 C s
110 3.954931 4 Si px 192 3.652007 7 C s
Vector 139 Occ=0.000000D+00 E= 7.651752D-01
MO Center= 2.7D-01, -3.2D-01, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -7.521467 6 C s 138 7.422822 5 C s
163 4.799733 6 C s 134 -4.765919 5 C s
130 1.950688 5 C s 159 -1.954289 6 C s
284 -1.714392 15 H s 304 1.687447 17 H s
314 1.294831 18 H s 295 1.274348 16 H s
Vector 140 Occ=0.000000D+00 E= 7.757903D-01
MO Center= 5.5D-01, 2.3D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.298686 3 O s 196 -13.268409 7 C s
93 -12.118629 4 Si s 39 -9.718660 2 C s
10 9.600833 1 C s 109 9.024359 4 Si s
106 6.781021 4 Si px 138 5.180453 5 C s
110 -4.972219 4 Si px 167 4.731707 6 C s
Vector 141 Occ=0.000000D+00 E= 7.787491D-01
MO Center= 9.3D-01, -1.5D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.581394 6 C s 138 9.133044 5 C s
111 -3.448297 4 Si py 112 -2.668534 4 Si pz
314 1.932199 18 H s 107 1.853100 4 Si py
274 -1.816149 14 H s 304 1.770151 17 H s
294 1.713758 16 H s 264 -1.649131 13 H s
Vector 142 Occ=0.000000D+00 E= 8.164258D-01
MO Center= -4.8D-01, 1.4D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.391581 4 Si s 167 11.303602 6 C s
14 10.477059 1 C s 138 10.263399 5 C s
196 -9.719986 7 C s 109 -9.136771 4 Si s
73 -8.936797 3 O px 43 -8.704884 2 C s
10 -6.891787 1 C s 72 -6.573874 3 O s
Vector 143 Occ=0.000000D+00 E= 8.240029D-01
MO Center= -1.2D+00, -5.3D-01, 6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.858538 5 C s 167 -7.559317 6 C s
112 -2.133167 4 Si pz 264 -2.136377 13 H s
111 -2.034588 4 Si py 294 1.974885 16 H s
284 -1.704996 15 H s 304 1.652941 17 H s
141 -1.494419 5 C pz 169 -1.418322 6 C py
Vector 144 Occ=0.000000D+00 E= 8.521418D-01
MO Center= -5.4D-01, 8.1D-02, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.027086 2 C s 138 3.683088 5 C s
72 -3.398088 3 O s 43 3.213748 2 C s
107 -2.881380 4 Si py 14 -2.475144 1 C s
10 -2.166584 1 C s 35 -1.819204 2 C s
74 1.706805 3 O py 196 -1.572157 7 C s
Vector 145 Occ=0.000000D+00 E= 8.537067D-01
MO Center= 3.4D-01, 1.5D-01, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.361626 2 C s 43 10.764465 2 C s
72 -10.360443 3 O s 14 -8.188247 1 C s
10 -6.126026 1 C s 35 -5.573844 2 C s
196 -4.423321 7 C s 75 -4.396406 3 O pz
167 4.220419 6 C s 74 3.228181 3 O py
Vector 146 Occ=0.000000D+00 E= 8.652555D-01
MO Center= 8.2D-01, -7.7D-02, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.424710 2 C s 72 -3.817780 3 O s
108 -2.683738 4 Si pz 112 2.688556 4 Si pz
167 -2.648995 6 C s 14 -2.574418 1 C s
39 2.548790 2 C s 138 -2.335199 5 C s
111 -2.276390 4 Si py 107 2.082333 4 Si py
Vector 147 Occ=0.000000D+00 E= 8.695935D-01
MO Center= 4.5D-01, 8.9D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.228961 5 C s 112 -0.928018 4 Si pz
196 -0.706802 7 C s 108 0.584658 4 Si pz
329 0.565781 19 H px 339 -0.541250 20 H px
350 -0.466505 21 H py 244 0.423731 11 H s
351 -0.408812 21 H pz 245 0.404326 11 H s
Vector 148 Occ=0.000000D+00 E= 8.991731D-01
MO Center= 5.9D-01, -2.3D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.008310 4 Si px 109 -2.919488 4 Si s
72 2.831767 3 O s 39 -2.577853 2 C s
14 2.507353 1 C s 196 2.016155 7 C s
112 1.843977 4 Si pz 138 -1.776923 5 C s
110 -1.659177 4 Si px 193 -1.251677 7 C px
Vector 149 Occ=0.000000D+00 E= 9.003318D-01
MO Center= 6.7D-01, 2.6D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.187497 4 Si px 109 -2.197693 4 Si s
72 2.113007 3 O s 167 -2.096424 6 C s
39 -1.973490 2 C s 111 -1.903246 4 Si py
14 1.798608 1 C s 196 1.572776 7 C s
138 1.255402 5 C s 110 -1.177162 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.180101D-01
MO Center= -7.1D-01, -3.6D-02, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.615185 4 Si py 108 3.077051 4 Si pz
134 -2.315914 5 C s 163 2.228800 6 C s
74 -1.518101 3 O py 45 1.335752 2 C py
138 -1.323471 5 C s 75 -1.268925 3 O pz
167 1.262431 6 C s 194 -1.132418 7 C py
Vector 151 Occ=0.000000D+00 E= 9.401051D-01
MO Center= 6.0D-01, -2.9D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.559559 2 C s 72 -9.056482 3 O s
109 -8.426978 4 Si s 93 6.640583 4 Si s
196 -6.561476 7 C s 167 4.951876 6 C s
138 4.920131 5 C s 192 -4.007418 7 C s
108 -3.947586 4 Si pz 44 3.550917 2 C px
Vector 152 Occ=0.000000D+00 E= 9.528780D-01
MO Center= -1.4D+00, -4.3D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.349453 2 C s 93 5.141894 4 Si s
109 5.107824 4 Si s 43 4.938856 2 C s
138 -4.755926 5 C s 167 -4.630747 6 C s
14 -4.333130 1 C s 72 -3.515365 3 O s
10 -3.305278 1 C s 108 3.138383 4 Si pz
Vector 153 Occ=0.000000D+00 E= 1.024392D+00
MO Center= -8.4D-01, -9.1D-02, 9.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.740418 4 Si s 43 -9.642093 2 C s
93 6.409959 4 Si s 72 5.113588 3 O s
39 -4.824855 2 C s 138 -4.312844 5 C s
167 -4.328249 6 C s 196 -3.491060 7 C s
68 -3.172051 3 O s 44 -2.827228 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028242D+00
MO Center= -1.5D+00, -4.1D-01, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.773756 5 C s 163 -2.644668 6 C s
45 1.514888 2 C py 223 1.326368 9 H s
233 -1.314839 10 H s 167 1.278185 6 C s
46 1.208096 2 C pz 254 -1.126276 12 H s
138 -1.109339 5 C s 244 1.083434 11 H s
Vector 155 Occ=0.000000D+00 E= 1.046884D+00
MO Center= -9.8D-01, -5.6D-01, 6.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.735273 6 C s 134 3.532084 5 C s
41 -3.151609 2 C py 107 -2.511611 4 Si py
42 -2.480334 2 C pz 108 -1.872169 4 Si pz
254 1.566626 12 H s 244 -1.506460 11 H s
12 1.385317 1 C py 74 1.342150 3 O py
Vector 156 Occ=0.000000D+00 E= 1.052520D+00
MO Center= 2.6D-02, -4.5D-02, 6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.893861 2 C s 192 -4.763927 7 C s
72 -4.599770 3 O s 134 3.188313 5 C s
163 3.138770 6 C s 108 -2.808080 4 Si pz
68 -2.562907 3 O s 109 -2.291277 4 Si s
107 2.199874 4 Si py 106 -2.095840 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.077875D+00
MO Center= 4.9D-01, -3.6D-02, 5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.205642 5 C s 167 -3.082643 6 C s
107 -2.570535 4 Si py 163 -2.439864 6 C s
134 2.266318 5 C s 108 -2.136378 4 Si pz
45 -1.318789 2 C py 273 -1.291889 14 H s
12 -1.266437 1 C py 313 1.263673 18 H s
Vector 158 Occ=0.000000D+00 E= 1.090891D+00
MO Center= -8.5D-01, -6.5D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.798125 4 Si s 93 4.840893 4 Si s
68 -4.202285 3 O s 39 4.135067 2 C s
196 -3.601430 7 C s 192 3.427799 7 C s
110 3.128780 4 Si px 108 3.050008 4 Si pz
107 -2.517128 4 Si py 112 -2.307167 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.096520D+00
MO Center= 7.9D-01, 2.2D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.948922 6 C pz 167 1.820290 6 C s
136 1.806738 5 C py 194 -1.791472 7 C py
325 -1.694341 19 H s 323 1.678705 19 H s
335 1.663374 20 H s 170 -1.591075 6 C pz
333 -1.587449 20 H s 198 1.570497 7 C py
Vector 160 Occ=0.000000D+00 E= 1.098904D+00
MO Center= 6.1D-02, -8.5D-02, 9.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.210756 4 Si s 109 5.473413 4 Si s
72 3.876714 3 O s 106 3.490029 4 Si px
196 -3.174493 7 C s 138 -2.940062 5 C s
167 -2.786106 6 C s 122 -2.282997 4 Si dyy
124 -2.213544 4 Si dzz 14 -2.142791 1 C s
Vector 161 Occ=0.000000D+00 E= 1.108620D+00
MO Center= 4.3D-01, -6.1D-02, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.904704 1 C s 43 -7.853371 2 C s
72 4.270229 3 O s 68 -3.188726 3 O s
109 3.152995 4 Si s 44 3.023676 2 C px
108 -2.392572 4 Si pz 15 2.135517 1 C px
106 2.011921 4 Si px 107 1.978933 4 Si py
Vector 162 Occ=0.000000D+00 E= 1.116553D+00
MO Center= -5.4D-01, -8.0D-02, 9.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.705691 4 Si s 93 5.841123 4 Si s
196 -5.146218 7 C s 110 4.866725 4 Si px
39 4.007806 2 C s 72 -3.586429 3 O s
167 -2.973766 6 C s 138 -2.805117 5 C s
14 2.321981 1 C s 10 -2.265706 1 C s
Vector 163 Occ=0.000000D+00 E= 1.122169D+00
MO Center= 1.1D+00, 5.3D-01, -6.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.267854 5 C s 163 -2.187268 6 C s
194 -1.380095 7 C py 195 -1.133257 7 C pz
130 -0.977018 5 C s 159 0.967046 6 C s
138 -0.937023 5 C s 167 0.906373 6 C s
182 0.839031 6 C dzz 151 -0.808259 5 C dyy
Vector 164 Occ=0.000000D+00 E= 1.136837D+00
MO Center= -2.6D-01, 7.8D-02, -7.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.032513 4 Si s 93 4.610582 4 Si s
43 -3.270908 2 C s 138 -2.929576 5 C s
167 -2.913913 6 C s 134 2.896380 5 C s
163 2.887918 6 C s 106 -2.757144 4 Si px
14 2.418824 1 C s 39 -2.356076 2 C s
Vector 165 Occ=0.000000D+00 E= 1.143787D+00
MO Center= -6.2D-01, -3.6D-01, 4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.744920 1 C py 164 1.700525 6 C px
135 -1.687438 5 C px 45 1.556283 2 C py
13 1.480646 1 C pz 46 1.259555 2 C pz
305 1.262852 17 H s 285 -1.205967 15 H s
245 1.133453 11 H s 255 -1.133844 12 H s
Vector 166 Occ=0.000000D+00 E= 1.150126D+00
MO Center= -7.8D-02, -2.0D-01, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.499505 2 C s 109 -6.869895 4 Si s
72 -6.187306 3 O s 192 -5.020266 7 C s
43 4.756804 2 C s 167 3.887771 6 C s
138 3.845558 5 C s 35 -3.820687 2 C s
40 3.435246 2 C px 42 -3.141743 2 C pz
Vector 167 Occ=0.000000D+00 E= 1.163835D+00
MO Center= -1.1D+00, -4.5D-01, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.346937 1 C py 13 1.888735 1 C pz
104 1.431290 4 Si py 167 -1.421940 6 C s
138 1.409974 5 C s 41 -1.272399 2 C py
223 1.251130 9 H s 233 -1.250478 10 H s
54 1.230574 2 C dxy 105 1.198218 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.169901D+00
MO Center= 9.1D-01, 3.1D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.465954 5 C s 163 -2.130552 6 C s
107 -1.640000 4 Si py 138 1.590229 5 C s
108 -1.425982 4 Si pz 167 -1.267604 6 C s
324 1.247909 19 H s 334 -1.202737 20 H s
135 1.052113 5 C px 151 -1.051121 5 C dyy
Vector 169 Occ=0.000000D+00 E= 1.171958D+00
MO Center= 1.1D-01, 2.7D-01, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.891279 4 Si s 93 4.627843 4 Si s
43 3.878825 2 C s 68 3.137501 3 O s
72 -2.973532 3 O s 10 2.918648 1 C s
112 -1.985761 4 Si pz 196 -1.909820 7 C s
111 1.570531 4 Si py 92 -1.558744 4 Si s
Vector 170 Occ=0.000000D+00 E= 1.181184D+00
MO Center= -4.5D-01, -3.9D-02, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.183703 4 Si s 109 12.906327 4 Si s
14 -11.776154 1 C s 72 -9.042199 3 O s
43 5.603977 2 C s 44 -5.629007 2 C px
68 5.574614 3 O s 39 -5.453545 2 C s
73 -5.037755 3 O px 106 -3.841982 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.192670D+00
MO Center= 9.5D-01, -2.5D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.550969 5 C s 163 -5.391884 6 C s
111 2.784482 4 Si py 137 -2.658125 5 C pz
165 -2.668547 6 C py 104 -2.285424 4 Si py
112 2.168536 4 Si pz 105 -1.957477 4 Si pz
152 1.682778 5 C dyz 141 1.637915 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200742D+00
MO Center= 7.9D-01, 3.7D-01, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.296323 3 O s 39 6.969804 2 C s
93 5.986535 4 Si s 43 4.728176 2 C s
109 4.442142 4 Si s 196 -2.764116 7 C s
112 -1.968125 4 Si pz 35 -1.915226 2 C s
42 -1.863810 2 C pz 10 -1.828867 1 C s
Vector 173 Occ=0.000000D+00 E= 1.211547D+00
MO Center= 7.5D-01, -1.5D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 2.730980 6 C s 167 -2.433145 6 C s
134 -2.370504 5 C s 138 2.294389 5 C s
93 1.564504 4 Si s 112 -1.463691 4 Si pz
314 1.446472 18 H s 274 -1.415328 14 H s
165 1.226548 6 C py 107 1.220190 4 Si py
Vector 174 Occ=0.000000D+00 E= 1.214421D+00
MO Center= 5.0D-01, 5.8D-01, -7.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.413477 4 Si s 72 -10.414338 3 O s
106 -5.705387 4 Si px 73 -4.577926 3 O px
109 4.154036 4 Si s 112 -4.070950 4 Si pz
110 3.716443 4 Si px 111 3.684259 4 Si py
196 -3.552921 7 C s 43 2.972745 2 C s
Vector 175 Occ=0.000000D+00 E= 1.230415D+00
MO Center= 5.4D-01, -1.5D-01, 5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.851676 5 C s 163 -2.704446 6 C s
107 -2.072430 4 Si py 167 -1.544754 6 C s
109 1.317669 4 Si s 108 -1.298510 4 Si pz
164 -1.212784 6 C px 178 1.196426 6 C dxy
150 1.113707 5 C dxz 120 -1.000493 4 Si dxy
Vector 176 Occ=0.000000D+00 E= 1.237144D+00
MO Center= 7.7D-01, -6.3D-02, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.707367 4 Si s 14 -6.561910 1 C s
93 5.684034 4 Si s 72 -5.417572 3 O s
43 5.244358 2 C s 39 4.839655 2 C s
10 -3.555826 1 C s 112 2.773801 4 Si pz
138 -2.705142 5 C s 44 -2.599810 2 C px
Vector 177 Occ=0.000000D+00 E= 1.249827D+00
MO Center= -1.4D+00, -4.7D-01, 5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.114634 1 C s 43 -8.570781 2 C s
10 7.154067 1 C s 68 6.238914 3 O s
39 -4.573657 2 C s 109 3.151888 4 Si s
192 3.103123 7 C s 44 2.734359 2 C px
93 2.527445 4 Si s 11 2.483771 1 C px
Vector 178 Occ=0.000000D+00 E= 1.263080D+00
MO Center= -4.3D-01, -1.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.932389 4 Si py 112 2.299036 4 Si pz
134 2.295000 5 C s 163 -2.199095 6 C s
275 -1.317182 14 H s 315 1.299744 18 H s
70 1.196910 3 O py 74 -1.059583 3 O py
71 1.022836 3 O pz 108 -0.949038 4 Si pz
Vector 179 Occ=0.000000D+00 E= 1.263940D+00
MO Center= 7.5D-02, 3.3D-01, -4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.682569 2 C s 14 -6.828838 1 C s
44 -3.637209 2 C px 167 -3.340548 6 C s
138 -3.300207 5 C s 39 3.255114 2 C s
192 3.158962 7 C s 72 -2.529757 3 O s
73 2.315347 3 O px 108 2.150159 4 Si pz
Vector 180 Occ=0.000000D+00 E= 1.299580D+00
MO Center= -2.6D-01, -1.2D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.798873 2 C s 196 -6.623432 7 C s
39 6.396665 2 C s 72 -6.390904 3 O s
10 -5.492321 1 C s 14 -4.607401 1 C s
134 4.423525 5 C s 109 -4.043657 4 Si s
163 3.709262 6 C s 110 2.717110 4 Si px
Vector 181 Occ=0.000000D+00 E= 1.304458D+00
MO Center= -2.7D-01, -3.0D-01, 4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.488343 6 C s 134 5.901648 5 C s
165 -3.556732 6 C py 104 -3.464807 4 Si py
137 -3.264507 5 C pz 255 3.049434 12 H s
245 -2.876877 11 H s 105 -2.844875 4 Si pz
265 -2.366770 13 H s 295 2.207267 16 H s
Vector 182 Occ=0.000000D+00 E= 1.315308D+00
MO Center= 7.5D-01, 6.6D-01, -8.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.357018 7 C s 163 -6.975419 6 C s
134 -6.656002 5 C s 72 5.240748 3 O s
112 -5.089526 4 Si pz 195 4.919574 7 C pz
105 4.802956 4 Si pz 111 4.181948 4 Si py
123 4.094445 4 Si dyz 194 -4.040949 7 C py
Vector 183 Occ=0.000000D+00 E= 1.335741D+00
MO Center= 2.9D-02, -1.8D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.741986 5 C s 163 -4.494450 6 C s
165 -2.248924 6 C py 104 -2.164702 4 Si py
137 -2.166716 5 C pz 105 -1.829951 4 Si pz
178 1.543474 6 C dxy 138 1.534738 5 C s
150 1.511831 5 C dxz 130 -1.385065 5 C s
Vector 184 Occ=0.000000D+00 E= 1.340791D+00
MO Center= -1.7D+00, -2.6D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.684946 4 Si s 10 -6.173797 1 C s
109 5.577946 4 Si s 167 -3.991618 6 C s
11 -3.955245 1 C px 138 -3.908311 5 C s
14 -3.751154 1 C s 72 -3.118867 3 O s
73 -3.097366 3 O px 192 3.015074 7 C s
Vector 185 Occ=0.000000D+00 E= 1.364358D+00
MO Center= -9.6D-01, -3.7D-02, 2.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.979853 4 Si s 10 6.334182 1 C s
93 6.222576 4 Si s 14 -4.898849 1 C s
192 -4.698890 7 C s 39 -4.310444 2 C s
40 3.849806 2 C px 138 -3.746411 5 C s
167 -3.403220 6 C s 44 -2.809671 2 C px
Vector 186 Occ=0.000000D+00 E= 1.370511D+00
MO Center= 9.5D-01, -8.7D-02, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.904399 6 C s 134 4.877895 5 C s
167 -3.096583 6 C s 138 2.816957 5 C s
107 -2.250399 4 Si py 108 -1.953438 4 Si pz
137 -1.863435 5 C pz 165 -1.539621 6 C py
159 1.442806 6 C s 130 -1.425886 5 C s
Vector 187 Occ=0.000000D+00 E= 1.400739D+00
MO Center= 6.3D-03, -8.1D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.728270 4 Si s 39 6.886136 2 C s
72 -4.272659 3 O s 40 -4.099313 2 C px
109 4.013367 4 Si s 167 -3.405909 6 C s
196 3.282491 7 C s 10 -3.217501 1 C s
138 -3.107884 5 C s 11 -2.652904 1 C px
Vector 188 Occ=0.000000D+00 E= 1.402143D+00
MO Center= -5.7D-01, -1.4D-01, 2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.172028 5 C s 167 -2.729398 6 C s
244 1.784716 11 H s 254 -1.766183 12 H s
163 -1.699167 6 C s 136 -1.494698 5 C py
207 1.465207 7 C dxy 134 1.366968 5 C s
166 -1.357437 6 C pz 25 -1.270631 1 C dxy
Vector 189 Occ=0.000000D+00 E= 1.408156D+00
MO Center= 3.5D-01, 9.5D-02, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.923273 4 Si s 72 -9.261064 3 O s
192 -8.264699 7 C s 109 -7.065551 4 Si s
39 5.484097 2 C s 134 -5.475588 5 C s
163 -5.094622 6 C s 10 4.744786 1 C s
119 -3.775546 4 Si dxx 43 2.950671 2 C s
Vector 190 Occ=0.000000D+00 E= 1.415264D+00
MO Center= -2.5D-01, -2.0D-02, 1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.454286 4 Si s 10 -8.861529 1 C s
163 -5.535180 6 C s 134 -5.422978 5 C s
6 4.934716 1 C s 192 -4.300412 7 C s
39 -4.249378 2 C s 72 -4.059701 3 O s
14 -3.880398 1 C s 29 3.501925 1 C dzz
Vector 191 Occ=0.000000D+00 E= 1.424470D+00
MO Center= 4.6D-01, 3.8D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.017834 5 C s 167 -4.865189 6 C s
134 3.561428 5 C s 163 -3.520780 6 C s
107 -3.081282 4 Si py 108 -2.552703 4 Si pz
136 -1.894722 5 C py 207 1.875022 7 C dxy
333 -1.821107 20 H s 323 1.749451 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434314D+00
MO Center= 5.1D-01, -2.3D-02, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.299573 5 C s 163 -3.796872 6 C s
138 2.711970 5 C s 167 -2.329091 6 C s
130 -1.715534 5 C s 136 -1.665628 5 C py
151 -1.654345 5 C dyy 159 1.574547 6 C s
166 -1.535808 6 C pz 182 1.502828 6 C dzz
Vector 193 Occ=0.000000D+00 E= 1.435723D+00
MO Center= 2.3D-01, 3.2D-01, -3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.960266 7 C s 10 3.535582 1 C s
163 3.051462 6 C s 109 -2.982982 4 Si s
93 -2.916848 4 Si s 72 -2.451134 3 O s
193 -2.449315 7 C px 106 -2.344635 4 Si px
167 2.274064 6 C s 103 2.247987 4 Si px
Vector 194 Occ=0.000000D+00 E= 1.438422D+00
MO Center= 1.1D+00, -2.6D-01, 3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.273314 4 Si s 138 -5.084941 5 C s
43 -5.021491 2 C s 167 -4.869126 6 C s
196 4.142102 7 C s 93 -3.266432 4 Si s
112 3.144578 4 Si pz 111 -2.526280 4 Si py
72 2.422470 3 O s 314 2.251280 18 H s
Vector 195 Occ=0.000000D+00 E= 1.452341D+00
MO Center= 2.3D-01, 2.4D-01, -4.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.249038 6 C s 323 -2.170119 19 H s
194 2.053178 7 C py 293 1.946621 16 H s
333 1.919318 20 H s 324 -1.824017 19 H s
334 1.774471 20 H s 223 1.700749 9 H s
138 -1.687048 5 C s 195 1.682069 7 C pz
Vector 196 Occ=0.000000D+00 E= 1.453404D+00
MO Center= 7.4D-01, -1.9D-03, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.706924 4 Si s 196 3.923539 7 C s
39 -3.571067 2 C s 43 3.241716 2 C s
138 -3.061003 5 C s 167 -2.769502 6 C s
72 -2.350656 3 O s 193 2.298322 7 C px
344 -2.104258 21 H s 263 -2.015558 13 H s
Vector 197 Occ=0.000000D+00 E= 1.463205D+00
MO Center= -1.7D+00, -3.8D-01, 4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.107523 9 H s 233 -3.121332 10 H s
12 1.961767 1 C py 243 1.828212 11 H s
253 -1.827807 12 H s 41 1.810885 2 C py
27 1.745671 1 C dyy 29 -1.749745 1 C dzz
166 1.679698 6 C pz 240 1.605480 10 H py
Vector 198 Occ=0.000000D+00 E= 1.466991D+00
MO Center= -6.7D-01, -6.5D-01, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.054507 1 C s 39 -4.413061 2 C s
192 3.193971 7 C s 43 -3.173450 2 C s
167 2.510405 6 C s 164 -2.075379 6 C px
27 -2.043078 1 C dyy 303 1.949210 17 H s
134 -1.889809 5 C s 214 -1.864162 8 H s
Vector 199 Occ=0.000000D+00 E= 1.467529D+00
MO Center= -7.9D-02, -1.7D-01, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.067909 1 C s 39 -3.841951 2 C s
192 2.603918 7 C s 43 -2.495347 2 C s
135 -2.371116 5 C px 138 2.359992 5 C s
283 2.218712 15 H s 163 -1.843681 6 C s
164 1.704469 6 C px 284 1.632028 15 H s
Vector 200 Occ=0.000000D+00 E= 1.479338D+00
MO Center= 6.1D-02, -2.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.226590 2 C py 243 2.198101 11 H s
253 -2.134750 12 H s 104 1.980833 4 Si py
42 1.800620 2 C pz 244 1.726114 11 H s
105 1.588776 4 Si pz 254 -1.552181 12 H s
137 1.477522 5 C pz 120 1.410273 4 Si dxy
Vector 201 Occ=0.000000D+00 E= 1.483793D+00
MO Center= -9.8D-01, -3.1D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.861042 2 C s 134 4.071993 5 C s
163 3.842183 6 C s 109 3.704773 4 Si s
196 -3.416502 7 C s 40 2.688739 2 C px
39 -2.299501 2 C s 130 -2.042816 5 C s
138 -1.917948 5 C s 159 -1.875821 6 C s
Vector 202 Occ=0.000000D+00 E= 1.513098D+00
MO Center= -1.2D+00, -5.1D-01, 7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.918492 2 C s 109 -10.811803 4 Si s
43 9.241130 2 C s 192 3.772186 7 C s
254 -2.886557 12 H s 112 -2.801421 4 Si pz
93 -2.747325 4 Si s 244 -2.755665 11 H s
14 -2.588053 1 C s 167 2.370577 6 C s
Vector 203 Occ=0.000000D+00 E= 1.514782D+00
MO Center= 6.7D-01, -1.1D-01, 2.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.529494 6 C s 134 11.105434 5 C s
159 3.454018 6 C s 130 -3.374515 5 C s
177 3.093565 6 C dxx 148 -2.932573 5 C dxx
182 2.797123 6 C dzz 151 -2.731413 5 C dyy
104 -2.477290 4 Si py 138 2.240883 5 C s
Vector 204 Occ=0.000000D+00 E= 1.525055D+00
MO Center= 6.7D-01, 2.5D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.645075 4 Si s 72 -9.857560 3 O s
109 6.526905 4 Si s 192 -5.744969 7 C s
106 -5.036663 4 Si px 73 -3.797938 3 O px
14 -3.640529 1 C s 138 -3.277789 5 C s
167 -2.980272 6 C s 43 2.831192 2 C s
Vector 205 Occ=0.000000D+00 E= 1.545046D+00
MO Center= 4.6D-02, -9.0D-02, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.680313 2 C s 109 -8.653740 4 Si s
134 -6.838174 5 C s 10 6.720586 1 C s
163 -6.253227 6 C s 93 5.473754 4 Si s
14 -4.802759 1 C s 112 -4.342956 4 Si pz
72 -4.097241 3 O s 111 3.509969 4 Si py
Vector 206 Occ=0.000000D+00 E= 1.560242D+00
MO Center= -9.3D-01, -2.1D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.789930 4 Si s 39 -17.220066 2 C s
192 13.568619 7 C s 43 -12.394568 2 C s
93 -11.424637 4 Si s 72 9.989610 3 O s
167 -9.820691 6 C s 138 -9.705241 5 C s
14 9.292515 1 C s 10 8.593376 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584187D+00
MO Center= -6.5D-01, -2.2D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -2.863296 6 C s 134 2.696429 5 C s
243 2.504465 11 H s 253 -2.462178 12 H s
25 2.248790 1 C dxy 54 2.184486 2 C dxy
138 1.901978 5 C s 167 -1.781878 6 C s
41 1.762451 2 C py 26 1.753275 1 C dxz
Vector 208 Occ=0.000000D+00 E= 1.590614D+00
MO Center= 1.2D-01, 5.0D-01, -5.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.635637 4 Si s 192 15.530413 7 C s
188 -5.595465 7 C s 93 -4.761638 4 Si s
138 -4.695099 5 C s 167 -4.683381 6 C s
211 -4.501526 7 C dzz 209 -4.412042 7 C dyy
206 -4.314163 7 C dxx 163 3.441411 6 C s
Vector 209 Occ=0.000000D+00 E= 1.593258D+00
MO Center= 8.7D-02, -1.5D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.214698 4 Si s 93 -16.891387 4 Si s
134 14.557362 5 C s 163 14.461432 6 C s
72 6.221084 3 O s 10 6.009091 1 C s
130 -5.804582 5 C s 159 -5.758636 6 C s
138 -5.325362 5 C s 167 -5.337631 6 C s
Vector 210 Occ=0.000000D+00 E= 1.617709D+00
MO Center= -2.0D+00, -4.6D-01, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.385389 2 C s 109 -8.926697 4 Si s
14 7.278067 1 C s 10 6.553728 1 C s
43 6.500757 2 C s 163 6.019692 6 C s
134 5.934018 5 C s 93 -3.851345 4 Si s
72 -3.757496 3 O s 254 -3.601096 12 H s
Vector 211 Occ=0.000000D+00 E= 1.623892D+00
MO Center= 2.9D-01, 3.2D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.718643 7 C s 39 -9.060326 2 C s
112 6.358333 4 Si pz 163 -6.255654 6 C s
134 -6.203879 5 C s 93 5.602473 4 Si s
111 -5.214684 4 Si py 138 -4.799897 5 C s
167 -4.804606 6 C s 35 4.301537 2 C s
Vector 212 Occ=0.000000D+00 E= 1.635384D+00
MO Center= 1.0D+00, -2.6D-01, 3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.338591 5 C s 167 -9.047081 6 C s
134 5.157027 5 C s 163 -5.027200 6 C s
284 -2.831199 15 H s 304 2.795663 17 H s
264 -2.728120 13 H s 294 2.664793 16 H s
274 -2.586922 14 H s 314 2.526381 18 H s
Vector 213 Occ=0.000000D+00 E= 1.655829D+00
MO Center= -3.4D-02, -4.4D-01, 5.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.182302 2 C s 109 14.645934 4 Si s
167 -9.199873 6 C s 138 -8.949125 5 C s
10 -8.401536 1 C s 35 -8.162480 2 C s
56 -5.529397 2 C dyy 58 -5.289300 2 C dzz
72 -5.267368 3 O s 6 4.681568 1 C s
Vector 214 Occ=0.000000D+00 E= 1.681101D+00
MO Center= -9.2D-02, -1.9D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.613108 2 C s 93 14.094823 4 Si s
72 -8.820578 3 O s 10 -7.799631 1 C s
138 6.541047 5 C s 35 -6.335830 2 C s
167 6.128890 6 C s 134 -4.917326 5 C s
163 -4.333765 6 C s 56 -4.128306 2 C dyy
Vector 215 Occ=0.000000D+00 E= 1.689206D+00
MO Center= 4.5D-01, 6.1D-01, -7.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.943563 7 C s 93 7.748500 4 Si s
188 5.879081 7 C s 72 -5.809011 3 O s
14 -5.203174 1 C s 167 -5.027789 6 C s
138 -4.386720 5 C s 112 4.243502 4 Si pz
192 -3.954955 7 C s 39 3.709469 2 C s
Vector 216 Occ=0.000000D+00 E= 1.691643D+00
MO Center= 1.0D+00, -6.1D-02, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.912897 6 C s 134 7.751230 5 C s
159 6.572345 6 C s 130 -6.445823 5 C s
138 -6.308651 5 C s 167 6.243898 6 C s
153 -4.299544 5 C dzz 177 4.121885 6 C dxx
182 4.122635 6 C dzz 148 -4.068026 5 C dxx
Vector 217 Occ=0.000000D+00 E= 1.736007D+00
MO Center= 3.7D-01, 9.5D-02, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.418256 4 Si s 72 -7.485942 3 O s
68 6.141777 3 O s 106 -5.623353 4 Si px
73 -4.558402 3 O px 103 4.522771 4 Si px
39 -4.232866 2 C s 138 3.843136 5 C s
192 3.750731 7 C s 167 3.529098 6 C s
Vector 218 Occ=0.000000D+00 E= 1.762274D+00
MO Center= -1.8D-01, 2.2D-02, -3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.300810 1 C s 39 8.013538 2 C s
192 -6.832622 7 C s 10 -5.351467 1 C s
72 -4.984021 3 O s 43 -4.935295 2 C s
109 -4.888788 4 Si s 44 4.704470 2 C px
93 4.615965 4 Si s 188 4.028314 7 C s
Vector 219 Occ=0.000000D+00 E= 1.885525D+00
MO Center= 4.8D-01, 1.7D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.041712 4 Si s 39 7.808559 2 C s
68 -7.736639 3 O s 103 -6.260681 4 Si px
72 -5.774816 3 O s 10 -3.842277 1 C s
69 -3.713510 3 O px 192 -3.233364 7 C s
188 2.858801 7 C s 119 2.754693 4 Si dxx
Vector 220 Occ=0.000000D+00 E= 1.893891D+00
MO Center= -9.3D-02, 1.5D-02, -2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.290225 5 C s 163 -5.194544 6 C s
130 -2.334469 5 C s 159 2.276769 6 C s
148 -1.894136 5 C dxx 177 1.889603 6 C dxx
151 -1.664640 5 C dyy 182 1.664539 6 C dzz
153 -1.612723 5 C dzz 180 1.516500 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.978379D+00
MO Center= -3.4D-01, 5.7D-02, -7.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.968539 4 Si s 196 3.958108 7 C s
134 -3.640266 5 C s 163 -3.454836 6 C s
14 -2.705010 1 C s 39 -2.676589 2 C s
73 -2.593845 3 O px 44 -2.274428 2 C px
72 -2.099816 3 O s 123 1.934187 4 Si dyz
Vector 222 Occ=0.000000D+00 E= 1.991817D+00
MO Center= 4.7D-01, 1.0D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.470315 6 C s 134 3.359217 5 C s
104 -2.062661 4 Si py 120 -1.813785 4 Si dxy
105 -1.642308 4 Si pz 121 -1.363684 4 Si dxz
138 1.283938 5 C s 167 -1.269666 6 C s
124 -1.138353 4 Si dzz 114 1.035233 4 Si dxy
Vector 223 Occ=0.000000D+00 E= 2.082267D+00
MO Center= 7.1D-02, 3.3D-02, -4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.012998 2 C s 93 -4.912176 4 Si s
14 -4.550198 1 C s 68 -3.829534 3 O s
123 3.237779 4 Si dyz 109 3.078339 4 Si s
10 2.433611 1 C s 40 2.110907 2 C px
71 -2.049168 3 O pz 138 -2.023661 5 C s
Vector 224 Occ=0.000000D+00 E= 2.117982D+00
MO Center= -2.6D-01, 3.4D-02, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.233495 4 Si dxy 121 1.774307 4 Si dxz
54 1.222165 2 C dxy 130 -1.203752 5 C s
159 1.180088 6 C s 293 -1.113894 16 H s
56 1.103914 2 C dyy 263 1.106718 13 H s
153 -1.069530 5 C dzz 58 -1.033661 2 C dzz
Vector 225 Occ=0.000000D+00 E= 2.152103D+00
MO Center= 5.7D-01, 4.6D-02, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.955590 4 Si s 121 -3.130928 4 Si dxz
120 2.548481 4 Si dxy 14 2.156751 1 C s
72 -1.627032 3 O s 68 -1.477561 3 O s
115 1.459885 4 Si dxz 273 -1.381163 14 H s
313 -1.379360 18 H s 181 1.311499 6 C dyz
Vector 226 Occ=0.000000D+00 E= 2.184553D+00
MO Center= 1.3D-01, 4.6D-02, -5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 1.691694 4 Si dxy 122 1.630977 4 Si dyy
124 -1.589177 4 Si dzz 121 1.548619 4 Si dxz
70 1.105438 3 O py 177 -1.058551 6 C dxx
148 1.042582 5 C dxx 283 -1.002225 15 H s
303 0.988565 17 H s 71 0.917424 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.294796D+00
MO Center= -7.2D-01, -1.7D-03, -2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.045560 3 O s 43 -4.219723 2 C s
39 -4.078906 2 C s 196 2.315165 7 C s
40 -2.011443 2 C px 42 1.797784 2 C pz
93 1.768910 4 Si s 14 1.731303 1 C s
64 -1.516982 3 O s 41 -1.490832 2 C py
Vector 228 Occ=0.000000D+00 E= 2.517704D+00
MO Center= -3.8D-01, 1.1D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.761257 4 Si s 72 6.302149 3 O s
109 6.226713 4 Si s 39 -4.094962 2 C s
43 -3.804964 2 C s 68 -3.624100 3 O s
92 3.587414 4 Si s 69 -3.195984 3 O px
73 2.512734 3 O px 138 -2.410741 5 C s
Vector 229 Occ=0.000000D+00 E= 2.605015D+00
MO Center= -1.7D+00, -5.3D-01, 6.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.414652 5 C s 167 -3.397630 6 C s
243 -2.363196 11 H s 253 2.372045 12 H s
223 2.130961 9 H s 233 -2.130927 10 H s
111 -1.788977 4 Si py 41 -1.753144 2 C py
12 1.541278 1 C py 112 -1.426517 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.616453D+00
MO Center= 7.6D-01, 5.7D-02, -9.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.078828 5 C s 167 -2.671304 6 C s
303 1.879252 17 H s 283 -1.783204 15 H s
107 -1.664109 4 Si py 333 1.302454 20 H s
108 -1.280573 4 Si pz 168 1.269574 6 C px
323 -1.248738 19 H s 139 -1.237705 5 C px
Vector 231 Occ=0.000000D+00 E= 2.631996D+00
MO Center= 8.2D-01, 2.2D-01, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.474930 4 Si s 43 11.249670 2 C s
14 -6.453315 1 C s 167 5.233618 6 C s
138 4.950703 5 C s 39 4.835676 2 C s
112 -4.090499 4 Si pz 196 -3.867278 7 C s
72 -3.537147 3 O s 111 3.412275 4 Si py
Vector 232 Occ=0.000000D+00 E= 2.763993D+00
MO Center= -3.2D-01, -2.6D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.547147 4 Si s 39 6.302770 2 C s
92 4.962663 4 Si s 72 -4.868849 3 O s
109 4.522317 4 Si s 196 -3.934726 7 C s
119 -3.743287 4 Si dxx 124 -3.545159 4 Si dzz
122 -3.394021 4 Si dyy 43 3.345273 2 C s
Vector 233 Occ=0.000000D+00 E= 2.782581D+00
MO Center= -6.7D-01, -2.2D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.080039 4 Si s 92 3.903141 4 Si s
72 -3.793479 3 O s 134 -3.704591 5 C s
163 -3.688522 6 C s 122 -3.356674 4 Si dyy
213 -3.353395 8 H s 124 -3.248204 4 Si dzz
73 -3.231310 3 O px 119 -2.927938 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.820977D+00
MO Center= 1.2D+00, 3.8D-01, -4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.613258 14 H s 313 -2.621068 18 H s
163 -2.007287 6 C s 134 1.949565 5 C s
333 -1.877616 20 H s 323 1.812547 19 H s
130 -1.799836 5 C s 159 1.760864 6 C s
135 1.463042 5 C px 138 1.442684 5 C s
Vector 235 Occ=0.000000D+00 E= 2.829184D+00
MO Center= 6.9D-01, 2.5D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.023923 2 C s 43 3.080285 2 C s
343 -2.800288 21 H s 213 2.340810 8 H s
293 -2.297765 16 H s 193 2.235675 7 C px
263 -2.236614 13 H s 167 -1.992918 6 C s
138 -1.890514 5 C s 72 -1.797840 3 O s
Vector 236 Occ=0.000000D+00 E= 2.838871D+00
MO Center= 3.1D-01, 1.9D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 2.025405 20 H s 323 -1.953792 19 H s
263 -1.814851 13 H s 293 1.746808 16 H s
295 -1.645590 16 H s 265 1.619465 13 H s
166 -1.580843 6 C pz 273 1.576569 14 H s
313 -1.535846 18 H s 136 -1.515291 5 C py
Vector 237 Occ=0.000000D+00 E= 2.850840D+00
MO Center= 1.9D+00, 1.4D-02, -3.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.238689 4 Si s 283 3.150261 15 H s
303 3.142825 17 H s 103 2.558082 4 Si px
68 2.535889 3 O s 39 2.513515 2 C s
72 -2.408705 3 O s 109 2.370488 4 Si s
343 2.151557 21 H s 69 1.741457 3 O px
Vector 238 Occ=0.000000D+00 E= 2.866701D+00
MO Center= -1.2D-01, -7.7D-02, 7.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.811383 4 Si s 43 8.757060 2 C s
109 -8.018470 4 Si s 14 -7.844250 1 C s
72 -4.691983 3 O s 130 2.558179 5 C s
293 -2.570192 16 H s 159 2.554549 6 C s
263 -2.514654 13 H s 134 -2.494490 5 C s
Vector 239 Occ=0.000000D+00 E= 2.885556D+00
MO Center= -1.1D+00, -5.3D-01, 6.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.386166 11 H s 253 -2.372301 12 H s
233 -1.686711 10 H s 223 1.631519 9 H s
41 1.402017 2 C py 245 -1.359398 11 H s
313 -1.360012 18 H s 255 1.341325 12 H s
273 1.263956 14 H s 45 -1.190823 2 C py
Vector 240 Occ=0.000000D+00 E= 2.934459D+00
MO Center= -1.6D+00, -1.4D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.064428 4 Si s 14 6.727251 1 C s
43 -5.501125 2 C s 223 3.121674 9 H s
233 3.115986 10 H s 10 -2.571156 1 C s
73 -2.564059 3 O px 72 -2.501657 3 O s
35 2.197866 2 C s 188 1.924596 7 C s
Vector 241 Occ=0.000000D+00 E= 2.971873D+00
MO Center= -1.8D+00, -7.6D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.651918 4 Si s 43 5.242435 2 C s
112 -3.936392 4 Si pz 111 3.222495 4 Si py
44 2.872318 2 C px 243 2.808345 11 H s
253 2.798878 12 H s 14 2.390152 1 C s
167 2.035890 6 C s 138 2.001837 5 C s
Vector 242 Occ=0.000000D+00 E= 3.089965D+00
MO Center= -1.5D+00, -3.1D-01, 3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.472785 4 Si s 72 -7.342075 3 O s
43 6.415485 2 C s 68 6.400850 3 O s
10 -3.820021 1 C s 14 -3.696775 1 C s
106 -2.052479 4 Si px 223 1.926291 9 H s
233 1.925786 10 H s 243 1.789026 11 H s
Vector 243 Occ=0.000000D+00 E= 3.122801D+00
MO Center= 1.3D+00, -5.0D-02, 6.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.898395 6 C s 138 -3.512493 5 C s
163 -3.127480 6 C s 134 2.941644 5 C s
104 -2.464655 4 Si py 313 2.291061 18 H s
273 -2.163762 14 H s 293 2.074862 16 H s
263 -1.860858 13 H s 105 -1.778772 4 Si pz
Vector 244 Occ=0.000000D+00 E= 3.130168D+00
MO Center= 1.2D+00, 5.5D-01, -5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.663863 7 C s 138 -3.156145 5 C s
192 -3.094214 7 C s 93 -2.846809 4 Si s
167 -2.679774 6 C s 333 2.662096 20 H s
323 2.571705 19 H s 105 -2.536474 4 Si pz
134 2.225327 5 C s 68 -2.065441 3 O s
Vector 245 Occ=0.000000D+00 E= 3.176654D+00
MO Center= 7.0D-01, 2.1D-01, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.834431 2 C s 92 2.757040 4 Si s
10 1.891611 1 C s 68 1.760667 3 O s
109 -1.679985 4 Si s 14 -1.610347 1 C s
192 -1.480127 7 C s 213 -1.228058 8 H s
93 1.205640 4 Si s 323 -1.153587 19 H s
Vector 246 Occ=0.000000D+00 E= 3.189692D+00
MO Center= 1.3D+00, -7.3D-02, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.240233 16 H s 263 2.096315 13 H s
283 1.538319 15 H s 313 1.504826 18 H s
166 1.370427 6 C pz 303 -1.307304 17 H s
181 -1.271224 6 C dyz 273 -1.261420 14 H s
333 -1.266343 20 H s 136 1.200642 5 C py
Vector 247 Occ=0.000000D+00 E= 3.196772D+00
MO Center= -4.8D-01, 5.2D-02, 5.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.916003 15 H s 303 -2.480156 17 H s
138 2.107191 5 C s 167 -1.906059 6 C s
130 -1.856853 5 C s 159 1.637104 6 C s
323 -1.539082 19 H s 148 -1.463925 5 C dxx
233 -1.465290 10 H s 223 1.441453 9 H s
Vector 248 Occ=0.000000D+00 E= 3.201349D+00
MO Center= 1.4D+00, 5.5D-01, -6.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.284022 21 H s 188 -2.861401 7 C s
196 2.593031 7 C s 206 -2.240140 7 C dxx
303 -2.246893 17 H s 333 2.062230 20 H s
323 1.935107 19 H s 43 1.772613 2 C s
313 -1.749272 18 H s 273 -1.724147 14 H s
Vector 249 Occ=0.000000D+00 E= 3.210430D+00
MO Center= -2.1D+00, -5.3D-01, 6.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.649932 8 H s 43 -2.251380 2 C s
10 -1.647145 1 C s 273 -1.500800 14 H s
313 -1.486398 18 H s 68 -1.427587 3 O s
130 1.304743 5 C s 159 1.295789 6 C s
14 1.256300 1 C s 93 1.223068 4 Si s
Vector 250 Occ=0.000000D+00 E= 3.222732D+00
MO Center= -1.1D+00, -1.6D-02, -2.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.105762 5 C s 167 -2.108012 6 C s
303 -2.074392 17 H s 283 2.038420 15 H s
159 1.905524 6 C s 130 -1.884066 5 C s
313 -1.650063 18 H s 273 1.589813 14 H s
263 1.498812 13 H s 293 -1.499960 16 H s
Vector 251 Occ=0.000000D+00 E= 3.241617D+00
MO Center= 2.2D-01, -5.6D-02, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.564922 3 O s 109 4.323839 4 Si s
72 -2.923816 3 O s 93 2.546074 4 Si s
273 2.241808 14 H s 313 2.178253 18 H s
73 -1.426283 3 O px 14 -1.307061 1 C s
103 1.292534 4 Si px 112 1.236562 4 Si pz
Vector 252 Occ=0.000000D+00 E= 3.250042D+00
MO Center= 1.3D+00, -2.7D-01, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.292569 13 H s 293 -2.270827 16 H s
182 1.063566 6 C dzz 130 -0.963248 5 C s
153 -0.963360 5 C dzz 303 0.950927 17 H s
159 0.930247 6 C s 273 0.914313 14 H s
151 -0.896508 5 C dyy 313 -0.885044 18 H s
Vector 253 Occ=0.000000D+00 E= 3.274128D+00
MO Center= -1.2D-01, 1.6D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.819807 3 O s 43 5.765502 2 C s
68 5.789467 3 O s 93 3.372670 4 Si s
14 -3.044190 1 C s 39 2.941952 2 C s
323 1.918135 19 H s 40 1.820289 2 C px
333 1.821828 20 H s 103 1.542729 4 Si px
Vector 254 Occ=0.000000D+00 E= 3.280478D+00
MO Center= 2.5D-01, -2.6D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.038410 12 H s 243 0.979129 11 H s
333 0.900245 20 H s 313 -0.745572 18 H s
323 -0.747040 19 H s 163 0.725125 6 C s
263 0.725039 13 H s 41 0.719463 2 C py
134 -0.699738 5 C s 273 0.694061 14 H s
Vector 255 Occ=0.000000D+00 E= 3.318326D+00
MO Center= 1.0D+00, 2.7D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.868015 4 Si s 93 -2.953119 4 Si s
103 -2.639498 4 Si px 119 1.986745 4 Si dxx
69 -1.673562 3 O px 192 1.573884 7 C s
10 -1.508019 1 C s 167 -1.509316 6 C s
138 -1.462015 5 C s 92 -1.424222 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.324600D+00
MO Center= -9.7D-02, -1.1D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.930268 11 H s 253 -0.924607 12 H s
263 0.884952 13 H s 293 -0.848533 16 H s
41 0.770994 2 C py 111 0.744908 4 Si py
166 0.740755 6 C pz 303 0.708995 17 H s
136 0.695554 5 C py 56 -0.685895 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.397229D+00
MO Center= 1.3D+00, -2.1D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.889499 15 H s 303 -1.655165 17 H s
138 -1.283676 5 C s 135 -1.143666 5 C px
164 1.061604 6 C px 150 1.020479 5 C dxz
178 0.932516 6 C dxy 120 0.907423 4 Si dxy
289 -0.896565 15 H px 130 -0.889126 5 C s
Vector 258 Occ=0.000000D+00 E= 3.398863D+00
MO Center= 5.0D-01, 2.8D-01, -3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.771507 1 C s 196 -2.893248 7 C s
68 2.273849 3 O s 188 -2.112141 7 C s
333 1.864398 20 H s 40 1.853157 2 C px
343 1.817867 21 H s 39 -1.769580 2 C s
323 1.755570 19 H s 11 1.745938 1 C px
Vector 259 Occ=0.000000D+00 E= 3.406149D+00
MO Center= 9.9D-01, -5.0D-02, 9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.996885 6 C s 159 -1.826953 6 C s
138 1.815778 5 C s 303 1.642745 17 H s
313 1.633321 18 H s 130 1.593734 5 C s
161 1.541662 6 C py 263 -1.478322 13 H s
133 1.453078 5 C pz 273 -1.438320 14 H s
Vector 260 Occ=0.000000D+00 E= 3.413764D+00
MO Center= 5.9D-01, 4.4D-01, -5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.746107 1 C s 93 -3.164866 4 Si s
40 2.853197 2 C px 11 1.903299 1 C px
343 -1.847899 21 H s 43 1.764203 2 C s
14 -1.717739 1 C s 109 1.462309 4 Si s
193 1.374485 7 C px 283 1.192378 15 H s
Vector 261 Occ=0.000000D+00 E= 3.476607D+00
MO Center= -2.0D+00, -5.2D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.193383 1 C dxy 41 -1.101076 2 C py
26 0.980001 1 C dxz 42 -0.950811 2 C pz
253 0.934186 12 H s 243 -0.926015 11 H s
19 -0.826714 1 C dxy 134 -0.816376 5 C s
137 0.816230 5 C pz 165 0.803993 6 C py
Vector 262 Occ=0.000000D+00 E= 3.485640D+00
MO Center= -1.0D+00, -2.6D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.995991 2 C s 10 -5.188306 1 C s
109 -5.137543 4 Si s 43 4.588163 2 C s
72 -3.851614 3 O s 93 3.691798 4 Si s
11 -3.163202 1 C px 14 -2.344807 1 C s
167 2.225614 6 C s 138 2.163659 5 C s
Vector 263 Occ=0.000000D+00 E= 3.513296D+00
MO Center= 9.7D-01, 2.4D-01, -2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.808580 5 C s 163 -2.747951 6 C s
167 -1.486419 6 C s 138 1.395825 5 C s
136 -1.269893 5 C py 149 1.186149 5 C dxy
207 1.167303 7 C dxy 104 -1.136911 4 Si py
122 1.101321 4 Si dyy 263 -1.083090 13 H s
Vector 264 Occ=0.000000D+00 E= 3.518125D+00
MO Center= -2.0D+00, -4.6D-01, 5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.079915 3 O s 39 -3.192461 2 C s
10 2.638916 1 C s 93 -2.098174 4 Si s
42 1.805996 2 C pz 35 1.564189 2 C s
41 -1.512797 2 C py 103 1.510321 4 Si px
243 -1.405570 11 H s 38 1.360991 2 C pz
Vector 265 Occ=0.000000D+00 E= 3.528319D+00
MO Center= 1.4D-01, -1.0D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.939302 7 C s 134 2.769282 5 C s
43 2.754770 2 C s 163 2.718451 6 C s
196 -2.673567 7 C s 123 -2.133000 4 Si dyz
68 1.980305 3 O s 105 -1.762610 4 Si pz
14 -1.671730 1 C s 93 -1.595421 4 Si s
Vector 266 Occ=0.000000D+00 E= 3.552657D+00
MO Center= -8.0D-01, -1.4D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.590020 3 O s 192 4.202688 7 C s
39 -3.892533 2 C s 196 3.272413 7 C s
57 2.277995 2 C dyz 138 -2.091100 5 C s
35 2.044630 2 C s 167 -1.961889 6 C s
42 1.882413 2 C pz 134 -1.744319 5 C s
Vector 267 Occ=0.000000D+00 E= 3.562422D+00
MO Center= 7.5D-01, 9.7D-03, -2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.632397 6 C s 134 3.573077 5 C s
167 -2.465931 6 C s 138 2.298488 5 C s
104 -2.128604 4 Si py 105 -1.694598 4 Si pz
165 -1.688656 6 C py 137 -1.654940 5 C pz
107 -1.234975 4 Si py 178 1.088497 6 C dxy
Vector 268 Occ=0.000000D+00 E= 3.569580D+00
MO Center= 2.3D-01, -6.9D-02, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.871197 13 H s 293 -1.867082 16 H s
162 1.534852 6 C pz 132 1.429198 5 C py
233 1.389638 10 H s 223 -1.332942 9 H s
323 1.169866 19 H s 12 -1.162091 1 C py
166 1.152746 6 C pz 333 -1.144742 20 H s
Vector 269 Occ=0.000000D+00 E= 3.573167D+00
MO Center= -1.8D+00, -3.9D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.263828 7 C s 68 2.152414 3 O s
28 -1.902344 1 C dyz 13 1.882045 1 C pz
55 1.870665 2 C dxz 223 1.751035 9 H s
233 1.653659 10 H s 54 -1.445281 2 C dxy
12 -1.425463 1 C py 9 1.282653 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.579985D+00
MO Center= 7.7D-01, 5.5D-01, -5.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.798806 7 C s 343 2.158949 21 H s
39 -2.139082 2 C s 72 2.083720 3 O s
193 -1.655011 7 C px 189 -1.572547 7 C px
206 -1.461265 7 C dxx 109 1.383817 4 Si s
93 -1.188900 4 Si s 122 -1.033320 4 Si dyy
Vector 271 Occ=0.000000D+00 E= 3.581466D+00
MO Center= 6.0D-02, -2.1D-01, 8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -1.589690 18 H s 273 1.579292 14 H s
333 1.580178 20 H s 323 -1.430039 19 H s
233 1.312683 10 H s 160 -1.298493 6 C px
12 -1.204110 1 C py 41 1.171115 2 C py
243 1.158144 11 H s 303 1.158306 17 H s
Vector 272 Occ=0.000000D+00 E= 3.598423D+00
MO Center= 4.6D-01, 4.6D-01, -6.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.227174 4 Si s 192 2.698616 7 C s
43 -2.335315 2 C s 72 1.924750 3 O s
189 1.848172 7 C px 10 1.743807 1 C s
14 1.719862 1 C s 343 -1.712809 21 H s
39 -1.686222 2 C s 6 -1.595683 1 C s
Vector 273 Occ=0.000000D+00 E= 3.601819D+00
MO Center= -6.4D-01, -3.7D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.267986 10 H s 223 2.205110 9 H s
8 1.818352 1 C py 283 -1.720300 15 H s
303 1.600132 17 H s 131 1.498054 5 C px
9 1.488796 1 C pz 160 -1.387141 6 C px
134 1.267584 5 C s 12 1.239095 1 C py
Vector 274 Occ=0.000000D+00 E= 3.620717D+00
MO Center= 7.7D-01, 1.2D-01, -1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.112078 1 C s 163 1.979189 6 C s
213 1.768224 8 H s 134 1.727222 5 C s
189 -1.454317 7 C px 323 -1.439218 19 H s
108 -1.423810 4 Si pz 181 1.344574 6 C dyz
152 1.319872 5 C dyz 107 1.268538 4 Si py
Vector 275 Occ=0.000000D+00 E= 3.623430D+00
MO Center= 5.5D-02, 4.6D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.886843 20 H s 293 -1.630456 16 H s
323 -1.635476 19 H s 54 1.604692 2 C dxy
283 -1.518477 15 H s 190 1.486997 7 C py
162 1.418723 6 C pz 181 -1.358656 6 C dyz
55 1.348227 2 C dxz 263 1.346202 13 H s
Vector 276 Occ=0.000000D+00 E= 3.628305D+00
MO Center= -1.5D+00, -5.6D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.678278 11 H s 253 -3.566196 12 H s
37 2.469858 2 C py 41 2.286732 2 C py
38 1.937202 2 C pz 56 -1.940216 2 C dyy
58 1.863373 2 C dzz 42 1.771844 2 C pz
233 -1.604742 10 H s 223 1.565160 9 H s
Vector 277 Occ=0.000000D+00 E= 3.633817D+00
MO Center= -1.9D-01, -2.3D-01, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.851135 4 Si s 39 3.435814 2 C s
213 2.593887 8 H s 72 -2.491077 3 O s
293 -1.742166 16 H s 263 -1.730869 13 H s
343 1.705555 21 H s 28 1.587978 1 C dyz
9 -1.576597 1 C pz 57 -1.557333 2 C dyz
Vector 278 Occ=0.000000D+00 E= 3.642014D+00
MO Center= 1.5D-01, 1.9D-03, 1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.148624 19 H s 333 -1.799029 20 H s
190 -1.487331 7 C py 207 1.405492 7 C dxy
54 1.390985 2 C dxy 55 1.368567 2 C dxz
273 1.343598 14 H s 253 -1.208049 12 H s
191 -1.078893 7 C pz 283 -1.075681 15 H s
Vector 279 Occ=0.000000D+00 E= 3.643272D+00
MO Center= -1.9D-01, -1.5D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -2.184134 11 H s 35 2.162711 2 C s
6 2.121076 1 C s 233 -1.915089 10 H s
253 -1.888519 12 H s 223 -1.723711 9 H s
112 1.539977 4 Si pz 192 -1.514405 7 C s
58 1.414706 2 C dzz 27 1.399151 1 C dyy
Vector 280 Occ=0.000000D+00 E= 3.649886D+00
MO Center= -3.3D-01, -4.4D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.084291 4 Si s 68 2.122910 3 O s
263 1.866828 13 H s 293 1.829790 16 H s
123 -1.663501 4 Si dyz 213 1.638669 8 H s
14 -1.444849 1 C s 57 -1.449797 2 C dyz
166 -1.450240 6 C pz 136 1.344142 5 C py
Vector 281 Occ=0.000000D+00 E= 3.664195D+00
MO Center= 8.5D-01, 5.2D-02, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.932528 4 Si s 93 -4.081415 4 Si s
138 -3.129485 5 C s 167 -3.120991 6 C s
134 3.045128 5 C s 163 3.049574 6 C s
192 3.034203 7 C s 39 -2.853760 2 C s
72 2.661405 3 O s 68 -2.083352 3 O s
Vector 282 Occ=0.000000D+00 E= 3.716762D+00
MO Center= -1.1D-01, -2.5D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.975826 2 C s 109 -4.027678 4 Si s
39 3.918652 2 C s 68 3.045736 3 O s
112 -2.551255 4 Si pz 213 2.382170 8 H s
111 2.092590 4 Si py 283 -1.958202 15 H s
303 -1.958725 17 H s 44 1.907127 2 C px
Vector 283 Occ=0.000000D+00 E= 3.773388D+00
MO Center= -9.6D-01, -4.6D-01, 5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.255123 3 O s 109 4.909068 4 Si s
43 -3.827271 2 C s 14 2.390023 1 C s
72 -2.282975 3 O s 163 2.012109 6 C s
39 1.976827 2 C s 134 1.977719 5 C s
40 -1.817873 2 C px 93 1.698102 4 Si s
Vector 284 Occ=0.000000D+00 E= 3.806232D+00
MO Center= -1.9D+00, 8.4D-02, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.582622 10 H pz 227 0.552460 9 H py
111 -0.491139 4 Si py 217 -0.474631 8 H py
112 -0.455216 4 Si pz 241 -0.437861 10 H pz
138 0.414613 5 C s 230 -0.412579 9 H py
218 -0.381431 8 H pz 45 0.366253 2 C py
Vector 285 Occ=0.000000D+00 E= 3.816357D+00
MO Center= 5.1D-01, 1.6D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.688457 5 C s 138 0.655819 5 C s
167 -0.614044 6 C s 107 -0.597038 4 Si py
163 -0.569906 6 C s 41 -0.549456 2 C py
108 -0.476877 4 Si pz 42 -0.451510 2 C pz
253 0.426156 12 H s 243 -0.422378 11 H s
Vector 286 Occ=0.000000D+00 E= 3.827994D+00
MO Center= 8.0D-01, 3.7D-01, -4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.551958 4 Si py 167 0.550950 6 C s
138 -0.539117 5 C s 134 0.453580 5 C s
45 -0.414853 2 C py 112 0.415153 4 Si pz
336 0.399516 20 H px 326 -0.388139 19 H px
244 -0.368751 11 H s 254 0.359572 12 H s
Vector 287 Occ=0.000000D+00 E= 3.844496D+00
MO Center= 1.5D+00, -4.0D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.637792 4 Si s 196 2.137703 7 C s
112 2.103340 4 Si pz 167 -1.988663 6 C s
138 -1.922862 5 C s 40 -1.881554 2 C px
68 1.846941 3 O s 111 -1.737883 4 Si py
192 1.409535 7 C s 14 -1.340029 1 C s
Vector 288 Occ=0.000000D+00 E= 3.946856D+00
MO Center= -7.8D-01, -8.4D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.362029 5 C s 167 -1.288775 6 C s
248 0.725412 11 H pz 257 0.701489 12 H py
260 -0.628985 12 H py 251 -0.620048 11 H pz
41 0.588531 2 C py 111 -0.558194 4 Si py
223 0.494081 9 H s 233 -0.490463 10 H s
Vector 289 Occ=0.000000D+00 E= 3.968020D+00
MO Center= 1.0D+00, 5.9D-01, -6.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.682850 2 C s 14 -1.469997 1 C s
109 -1.384377 4 Si s 11 0.844105 1 C px
93 -0.776563 4 Si s 112 -0.650518 4 Si pz
7 0.614601 1 C px 192 0.610419 7 C s
193 -0.553378 7 C px 111 0.543160 4 Si py
Vector 290 Occ=0.000000D+00 E= 3.976299D+00
MO Center= 1.1D+00, -1.9D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.931578 5 C s 167 -0.851802 6 C s
163 -0.676046 6 C s 134 0.670358 5 C s
243 -0.587685 11 H s 253 0.589506 12 H s
164 0.502323 6 C px 307 0.503992 17 H py
135 -0.483748 5 C px 288 0.485385 15 H pz
Vector 291 Occ=0.000000D+00 E= 4.000882D+00
MO Center= 3.4D-02, -1.7D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.907423 5 C s 163 -0.894605 6 C s
173 -0.427329 6 C dxz 223 -0.419917 9 H s
181 -0.416543 6 C dyz 143 -0.408919 5 C dxy
233 0.406942 10 H s 170 0.404759 6 C pz
140 0.385567 5 C py 8 -0.382470 1 C py
Vector 292 Occ=0.000000D+00 E= 4.014483D+00
MO Center= -2.4D+00, -7.0D-01, 8.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.480362 1 C s 43 -3.990574 2 C s
93 3.554895 4 Si s 39 2.411048 2 C s
10 -1.981765 1 C s 11 -1.749576 1 C px
72 -1.639928 3 O s 40 -1.612094 2 C px
35 -1.378724 2 C s 44 1.385039 2 C px
Vector 293 Occ=0.000000D+00 E= 4.028904D+00
MO Center= -1.6D+00, -3.0D-01, 3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.845182 11 H s 254 -0.829536 12 H s
41 0.770253 2 C py 45 0.698712 2 C py
243 0.692210 11 H s 253 -0.677221 12 H s
42 0.615030 2 C pz 226 -0.588099 9 H px
236 0.578808 10 H px 46 0.567295 2 C pz
Vector 294 Occ=0.000000D+00 E= 4.059483D+00
MO Center= 6.2D-01, 8.3D-01, -8.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.305634 6 C s 134 3.081528 5 C s
167 -2.249982 6 C s 107 -2.097937 4 Si py
138 2.095009 5 C s 108 -1.547345 4 Si pz
159 0.725118 6 C s 130 -0.680048 5 C s
169 -0.661476 6 C py 177 0.639289 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.073460D+00
MO Center= -2.5D+00, -5.7D-01, 6.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.515525 1 C s 72 2.187290 3 O s
93 -2.172615 4 Si s 43 -1.599489 2 C s
134 -1.268312 5 C s 73 1.246897 3 O px
192 1.188844 7 C s 69 -1.077452 3 O px
163 -1.031429 6 C s 108 1.005847 4 Si pz
Vector 296 Occ=0.000000D+00 E= 4.082142D+00
MO Center= 1.1D+00, -4.7D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.866763 4 Si s 192 3.659115 7 C s
196 3.103668 7 C s 138 -2.804101 5 C s
167 -2.800176 6 C s 108 2.517540 4 Si pz
134 -1.960583 5 C s 107 -1.844780 4 Si py
39 -1.812153 2 C s 163 -1.812915 6 C s
Vector 297 Occ=0.000000D+00 E= 4.084538D+00
MO Center= -1.1D-01, -1.8D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.682957 4 Si py 138 0.682156 5 C s
192 -0.605155 7 C s 249 0.539848 11 H px
259 -0.508468 12 H px 109 -0.505109 4 Si s
196 -0.502202 7 C s 246 -0.501608 11 H px
274 -0.502373 14 H s 134 0.498702 5 C s
Vector 298 Occ=0.000000D+00 E= 4.094707D+00
MO Center= 6.9D-01, -7.6D-02, 6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.812734 4 Si s 14 -2.400963 1 C s
43 2.149482 2 C s 106 2.077248 4 Si px
138 -2.068490 5 C s 167 -1.980296 6 C s
93 -1.967904 4 Si s 39 1.715394 2 C s
73 1.714833 3 O px 72 1.699502 3 O s
Vector 299 Occ=0.000000D+00 E= 4.133586D+00
MO Center= -2.7D+00, -8.2D-01, 6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.866225 1 C py 163 0.687372 6 C s
220 -0.631424 8 H py 217 0.625753 8 H py
134 -0.615179 5 C s 25 -0.588459 1 C dxy
167 -0.587559 6 C s 230 -0.566041 9 H py
108 0.553833 4 Si pz 221 -0.525218 8 H pz
Vector 300 Occ=0.000000D+00 E= 4.134642D+00
MO Center= -1.5D+00, -1.3D-01, 4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.693793 4 Si s 14 1.612269 1 C s
44 1.557541 2 C px 196 -1.505416 7 C s
112 -1.450898 4 Si pz 111 1.115851 4 Si py
138 0.917050 5 C s 13 0.887801 1 C pz
72 0.888436 3 O s 107 0.838332 4 Si py
Vector 301 Occ=0.000000D+00 E= 4.146195D+00
MO Center= 1.4D+00, 1.7D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.267388 4 Si s 14 -1.799297 1 C s
39 1.217255 2 C s 138 -1.149297 5 C s
167 -1.119702 6 C s 44 -1.044129 2 C px
106 0.824974 4 Si px 112 0.810257 4 Si pz
108 0.795810 4 Si pz 40 0.780335 2 C px
Vector 302 Occ=0.000000D+00 E= 4.156245D+00
MO Center= 1.3D+00, 7.3D-01, -8.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.972089 7 C py 195 0.781634 7 C pz
107 -0.683099 4 Si py 108 -0.630649 4 Si pz
135 -0.612397 5 C px 350 -0.609140 21 H py
347 0.578658 21 H py 164 0.557006 6 C px
351 -0.506326 21 H pz 207 0.486276 7 C dxy
Vector 303 Occ=0.000000D+00 E= 4.161641D+00
MO Center= 7.3D-01, -3.7D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.057618 6 C px 135 -0.768807 5 C px
274 -0.620364 14 H s 136 0.583747 5 C py
314 0.512251 18 H s 319 -0.492413 18 H px
299 -0.469316 16 H px 253 0.464701 12 H s
296 0.439898 16 H px 109 0.435235 4 Si s
Vector 304 Occ=0.000000D+00 E= 4.162634D+00
MO Center= 2.3D-01, 5.8D-01, -4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.354074 4 Si s 193 -1.013804 7 C px
43 -0.955671 2 C s 10 -0.719804 1 C s
135 0.718845 5 C px 166 -0.680259 6 C pz
68 -0.657147 3 O s 339 0.573110 20 H px
344 0.539194 21 H s 336 -0.525737 20 H px
Vector 305 Occ=0.000000D+00 E= 4.175650D+00
MO Center= 1.5D+00, 2.8D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.488687 3 O s 93 -5.820795 4 Si s
106 4.438294 4 Si px 39 -2.909454 2 C s
109 2.424542 4 Si s 73 2.045839 3 O px
10 1.749667 1 C s 68 -1.407646 3 O s
110 -1.408613 4 Si px 167 -1.402054 6 C s
Vector 306 Occ=0.000000D+00 E= 4.208820D+00
MO Center= -1.4D+00, -6.0D-01, 6.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.274821 2 C s 43 2.742197 2 C s
68 -2.509137 3 O s 109 -2.245311 4 Si s
14 -1.923551 1 C s 93 -1.749297 4 Si s
42 -1.475170 2 C pz 41 1.198212 2 C py
10 -1.132453 1 C s 72 -0.796391 3 O s
Vector 307 Occ=0.000000D+00 E= 4.216432D+00
MO Center= 1.2D+00, -1.1D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.002499 6 C pz 136 0.874801 5 C py
138 -0.827584 5 C s 137 -0.802157 5 C pz
167 0.751268 6 C s 194 -0.632403 7 C py
165 -0.595560 6 C py 311 -0.516648 17 H pz
195 -0.510482 7 C pz 264 0.467302 13 H s
Vector 308 Occ=0.000000D+00 E= 4.255390D+00
MO Center= -1.7D+00, -3.5D-01, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.683669 4 Si s 109 2.559887 4 Si s
10 -2.447474 1 C s 163 -1.689532 6 C s
134 -1.659810 5 C s 14 -1.464944 1 C s
40 -1.130424 2 C px 138 -1.056645 5 C s
167 -1.054729 6 C s 108 0.982154 4 Si pz
Vector 309 Occ=0.000000D+00 E= 4.266064D+00
MO Center= 5.1D-01, -9.4D-02, 1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.679387 4 Si s 72 -2.066453 3 O s
109 1.527260 4 Si s 39 1.195831 2 C s
43 0.996736 2 C s 92 -1.000033 4 Si s
68 -0.923347 3 O s 119 -0.910340 4 Si dxx
10 0.855295 1 C s 124 -0.847000 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.278428D+00
MO Center= 1.3D+00, 8.4D-01, -8.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.801277 7 C s 14 3.459965 1 C s
134 -2.281953 5 C s 43 -2.077810 2 C s
109 -1.915682 4 Si s 163 -1.856741 6 C s
195 1.503119 7 C pz 44 1.331184 2 C px
194 -1.199538 7 C py 137 1.140606 5 C pz
Vector 311 Occ=0.000000D+00 E= 4.282916D+00
MO Center= 1.5D+00, -3.7D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.829386 6 C s 134 3.618454 5 C s
165 -1.610135 6 C py 138 1.417729 5 C s
167 -1.415582 6 C s 137 -1.300289 5 C pz
136 -1.242093 5 C py 104 -1.081161 4 Si py
166 -0.883677 6 C pz 105 -0.810549 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.337779D+00
MO Center= -1.7D+00, -8.7D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.324726 4 Si s 40 -3.135437 2 C px
109 3.095995 4 Si s 10 -1.789479 1 C s
134 -1.660045 5 C s 72 -1.629915 3 O s
138 -1.528831 5 C s 163 -1.521164 6 C s
167 -1.485245 6 C s 43 -1.461580 2 C s
Vector 313 Occ=0.000000D+00 E= 4.477159D+00
MO Center= 1.6D+00, -3.2D-01, 4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.948037 5 C s 167 -4.724085 6 C s
130 1.531866 5 C s 159 -1.496446 6 C s
264 -1.324362 13 H s 294 1.289533 16 H s
284 -1.275994 15 H s 274 -1.266637 14 H s
304 1.247104 17 H s 165 1.238707 6 C py
Vector 314 Occ=0.000000D+00 E= 4.483312D+00
MO Center= 1.2D+00, 1.3D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.327555 7 C s 167 -2.932723 6 C s
112 2.798960 4 Si pz 138 -2.775514 5 C s
111 -2.315961 4 Si py 192 -2.245943 7 C s
188 2.198817 7 C s 206 1.740607 7 C dxx
324 -1.729648 19 H s 334 -1.730073 20 H s
Vector 315 Occ=0.000000D+00 E= 4.502349D+00
MO Center= 1.2D+00, -1.1D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.696329 4 Si s 167 -4.672457 6 C s
93 -4.630069 4 Si s 138 -4.607322 5 C s
196 -2.974669 7 C s 134 2.884878 5 C s
163 2.876515 6 C s 43 1.932582 2 C s
130 -1.840827 5 C s 159 -1.847648 6 C s
Vector 316 Occ=0.000000D+00 E= 4.515324D+00
MO Center= -1.8D+00, -6.3D-01, 7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.138180 4 Si s 14 -3.774923 1 C s
167 -3.238874 6 C s 138 -3.204412 5 C s
93 -3.187259 4 Si s 72 1.822784 3 O s
73 1.635370 3 O px 112 1.508073 4 Si pz
43 -1.462228 2 C s 244 1.294045 11 H s
Vector 317 Occ=0.000000D+00 E= 4.875117D+00
MO Center= -2.1D+00, -7.1D-01, 8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.679794 2 C s 109 -3.555751 4 Si s
14 -2.034829 1 C s 7 -1.481988 1 C px
36 -1.340597 2 C px 24 -1.241017 1 C dxx
53 1.210813 2 C dxx 138 1.200956 5 C s
6 -1.179477 1 C s 167 1.179315 6 C s
Vector 318 Occ=0.000000D+00 E= 5.036431D+00
MO Center= 1.2D+00, 1.6D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.786841 6 C dyz 162 -0.738205 6 C pz
132 -0.687685 5 C py 146 -0.659384 5 C dyz
190 0.558947 7 C py 263 -0.497187 13 H s
293 0.494625 16 H s 201 -0.468361 7 C dxy
274 -0.466618 14 H s 268 0.463593 13 H pz
Vector 319 Occ=0.000000D+00 E= 5.046692D+00
MO Center= -1.8D+00, -6.2D-01, 7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.977908 11 H s 253 -0.979005 12 H s
37 0.946666 2 C py 38 0.762489 2 C pz
223 0.684122 9 H s 233 -0.682711 10 H s
247 0.680438 11 H py 8 0.668621 1 C py
258 0.656662 12 H pz 254 0.561066 12 H s
Vector 320 Occ=0.000000D+00 E= 5.051113D+00
MO Center= 1.6D+00, -1.7D-01, 3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.819723 5 C px 160 -0.778455 6 C px
138 -0.706046 5 C s 286 0.709153 15 H px
306 -0.681313 17 H px 284 0.662357 15 H s
304 -0.628665 17 H s 283 -0.624650 15 H s
303 0.602790 17 H s 167 0.595865 6 C s
Vector 321 Occ=0.000000D+00 E= 5.053222D+00
MO Center= 1.5D+00, 7.0D-01, -9.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.010106 2 C s 189 -1.014650 7 C px
14 1.002807 1 C s 196 0.963655 7 C s
346 -0.826537 21 H px 167 -0.738619 6 C s
344 -0.740138 21 H s 343 0.730921 21 H s
109 0.703440 4 Si s 200 -0.641691 7 C dxx
Vector 322 Occ=0.000000D+00 E= 5.068082D+00
MO Center= 1.0D+00, 8.8D-01, -1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.843841 7 C py 138 0.706675 5 C s
191 0.687728 7 C pz 327 0.672576 19 H py
338 0.652401 20 H pz 333 0.633617 20 H s
201 -0.629695 7 C dxy 323 -0.631187 19 H s
167 -0.590766 6 C s 205 -0.511042 7 C dzz
Vector 323 Occ=0.000000D+00 E= 5.076615D+00
MO Center= 4.9D-01, -2.8D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.857817 4 Si s 14 -1.637467 1 C s
44 -1.343403 2 C px 112 1.161790 4 Si pz
111 -0.987488 4 Si py 167 -0.936971 6 C s
138 -0.854427 5 C s 175 -0.831345 6 C dyz
162 0.778314 6 C pz 192 0.764799 7 C s
Vector 324 Occ=0.000000D+00 E= 5.083346D+00
MO Center= 7.6D-01, 7.4D-03, 4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.970955 4 Si s 196 -1.143764 7 C s
43 0.889264 2 C s 68 -0.714218 3 O s
14 -0.707718 1 C s 189 -0.700024 7 C px
93 -0.689855 4 Si s 213 0.674930 8 H s
131 -0.669385 5 C px 160 -0.653631 6 C px
Vector 325 Occ=0.000000D+00 E= 5.093238D+00
MO Center= -1.4D+00, -4.4D-01, 5.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.219169 4 Si s 68 1.174743 3 O s
9 0.914026 1 C pz 213 -0.877374 8 H s
44 0.808333 2 C px 43 0.801233 2 C s
22 -0.768084 1 C dyz 8 -0.740758 1 C py
110 0.696091 4 Si px 20 -0.656977 1 C dxz
Vector 326 Occ=0.000000D+00 E= 5.122255D+00
MO Center= -2.6D+00, -5.5D-01, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.931919 1 C py 9 0.751216 1 C pz
237 0.702111 10 H py 228 0.678995 9 H pz
138 0.646914 5 C s 167 -0.641570 6 C s
223 0.640635 9 H s 233 -0.638787 10 H s
244 0.581888 11 H s 254 -0.580709 12 H s
Vector 327 Occ=0.000000D+00 E= 5.140165D+00
MO Center= -9.5D-01, 4.7D-02, -8.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.318937 6 C s 138 1.266231 5 C s
66 1.255959 3 O py 70 -1.090184 3 O py
67 1.010985 3 O pz 62 -0.965497 3 O py
245 -0.944832 11 H s 255 0.943464 12 H s
45 -0.875220 2 C py 71 -0.875854 3 O pz
Vector 328 Occ=0.000000D+00 E= 5.319306D+00
MO Center= -1.0D+00, 4.4D-02, -8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.393910 4 Si s 68 2.648652 3 O s
69 2.590449 3 O px 103 1.740679 4 Si px
119 -1.433891 4 Si dxx 65 -1.424124 3 O px
73 -1.405378 3 O px 72 -1.144334 3 O s
196 -1.096461 7 C s 43 -1.063937 2 C s
Vector 329 Occ=0.000000D+00 E= 5.679647D+00
MO Center= -1.1D+00, -5.0D-02, 3.3D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.272992 4 Si s 39 3.120356 2 C s
72 -2.411921 3 O s 109 1.698457 4 Si s
69 1.486051 3 O px 65 -1.248903 3 O px
73 -1.242654 3 O px 192 -1.225640 7 C s
43 -1.038412 2 C s 67 1.040807 3 O pz
Vector 330 Occ=0.000000D+00 E= 6.991842D+00
MO Center= -8.9D-01, 8.1D-02, -1.3D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.669212 3 O s 93 1.597967 4 Si s
80 1.515171 3 O dyz 196 1.292777 7 C s
163 -1.068328 6 C s 134 -1.052079 5 C s
86 -0.986572 3 O dyz 78 -0.924324 3 O dxz
103 0.871278 4 Si px 43 -0.812736 2 C s
Vector 331 Occ=0.000000D+00 E= 7.012109D+00
MO Center= -8.8D-01, 8.7D-02, -1.3D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.425323 3 O dxy 78 1.170861 3 O dxz
83 -0.914974 3 O dxy 84 -0.750764 3 O dxz
104 0.568624 4 Si py 243 0.498010 11 H s
253 -0.487664 12 H s 105 0.467160 4 Si pz
54 0.432782 2 C dxy 120 -0.418640 4 Si dxy
Vector 332 Occ=0.000000D+00 E= 7.080582D+00
MO Center= -9.1D-01, 8.9D-02, -1.4D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.917080 3 O dyy 81 -0.902835 3 O dzz
85 -0.648518 3 O dyy 87 0.635564 3 O dzz
77 0.588441 3 O dxy 54 -0.529364 2 C dxy
78 0.512991 3 O dxz 55 -0.435631 2 C dxz
83 -0.430721 3 O dxy 41 -0.392165 2 C py
Vector 333 Occ=0.000000D+00 E= 7.361758D+00
MO Center= -8.9D-01, 1.0D-01, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.800658 3 O s 109 -2.011693 4 Si s
103 1.311070 4 Si px 43 -1.201824 2 C s
78 1.112345 3 O dxz 84 -1.067301 3 O dxz
77 -0.960101 3 O dxy 83 0.917095 3 O dxy
92 -0.848886 4 Si s 64 -0.823622 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443175D+00
MO Center= -8.7D-01, 9.3D-02, -1.4D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.799399 3 O px 43 1.288693 2 C s
103 1.226525 4 Si px 14 -1.168936 1 C s
35 1.089822 2 C s 86 1.032538 3 O dyz
92 -1.033537 4 Si s 80 -1.000865 3 O dyz
40 0.989975 2 C px 72 -0.973494 3 O s
Vector 335 Occ=0.000000D+00 E= 8.727571D+00
MO Center= 1.0D+00, 3.1D-01, -3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.232895 4 Si s 192 -4.395823 7 C s
134 -3.973153 5 C s 163 -3.975309 6 C s
92 3.259006 4 Si s 188 -2.605792 7 C s
119 -2.387901 4 Si dxx 72 -2.248732 3 O s
122 -2.210504 4 Si dyy 124 -2.220462 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832941D+00
MO Center= -2.5D+00, -4.7D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.801154 1 C s 6 5.875124 1 C s
18 -2.895162 1 C dxx 21 -2.897273 1 C dyy
23 -2.896815 1 C dzz 14 2.370569 1 C s
27 -2.351928 1 C dyy 29 -2.363243 1 C dzz
24 -2.322537 1 C dxx 39 1.980785 2 C s
Vector 337 Occ=0.000000D+00 E= 8.842035D+00
MO Center= -9.3D-01, -2.4D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.911485 2 C s 10 -4.840981 1 C s
35 3.698128 2 C s 192 3.343352 7 C s
188 2.722427 7 C s 163 -2.519676 6 C s
56 -2.419345 2 C dyy 58 -2.393340 2 C dzz
134 -2.395957 5 C s 50 -2.295318 2 C dyy
Vector 338 Occ=0.000000D+00 E= 8.858747D+00
MO Center= 1.5D+00, -2.6D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.238186 5 C s 163 -6.119155 6 C s
130 4.175538 5 C s 159 -4.120788 6 C s
142 -2.284474 5 C dxx 145 -2.288029 5 C dyy
147 -2.280215 5 C dzz 171 2.250410 6 C dxx
174 2.245778 6 C dyy 176 2.255068 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.871696D+00
MO Center= 2.3D-02, 9.4D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.370669 2 C s 192 -5.514691 7 C s
109 -3.349347 4 Si s 163 3.357535 6 C s
188 -3.309535 7 C s 134 3.268106 5 C s
35 3.195607 2 C s 196 -2.476704 7 C s
56 -2.325299 2 C dyy 167 2.324131 6 C s
Vector 340 Occ=0.000000D+00 E= 8.911481D+00
MO Center= 1.0D+00, 3.1D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.801654 4 Si s 93 5.110045 4 Si s
92 3.566942 4 Si s 192 3.494778 7 C s
188 2.930497 7 C s 134 2.838638 5 C s
163 2.846668 6 C s 130 2.477365 5 C s
159 2.487437 6 C s 138 -2.178552 5 C s
Vector 341 Occ=0.000000D+00 E= 1.156714D+01
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.266517 4 Si py 98 1.107927 4 Si py
101 -1.020158 4 Si py 105 1.018832 4 Si pz
95 -0.931023 4 Si py 99 0.890944 4 Si pz
102 -0.820446 4 Si pz 167 -0.802834 6 C s
138 0.758315 5 C s 96 -0.748683 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161264D+01
MO Center= 7.5D-01, 2.2D-01, -2.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.079096 4 Si s 196 2.139763 7 C s
167 -1.970232 6 C s 112 1.951502 4 Si pz
138 -1.960249 5 C s 14 -1.649469 1 C s
111 -1.597799 4 Si py 105 -1.283459 4 Si pz
44 -1.166569 2 C px 99 -1.075173 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173687D+01
MO Center= 7.4D-01, 2.1D-01, -2.5D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.023091 4 Si s 103 -1.643372 4 Si px
97 -1.395008 4 Si px 109 1.388589 4 Si s
100 1.364154 4 Si px 10 -1.313732 1 C s
94 1.150880 4 Si px 68 -0.996819 3 O s
73 -0.930969 3 O px 72 -0.758951 3 O s
Vector 344 Occ=0.000000D+00 E= 1.791820D+01
MO Center= -9.2D-01, 1.0D-01, -1.5D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.511064 3 O s 68 7.483522 3 O s
72 -4.502752 3 O s 43 3.501562 2 C s
76 -3.329319 3 O dxx 79 -3.323259 3 O dyy
81 -3.323115 3 O dzz 85 -2.912498 3 O dyy
87 -2.912734 3 O dzz 82 -2.893773 3 O dxx
Vector 345 Occ=0.000000D+00 E= 3.506738D+01
MO Center= -1.4D+00, -5.0D-01, 5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.387964 1 C s 6 4.504371 1 C s
39 3.932042 2 C s 109 -3.735265 4 Si s
134 -3.543127 5 C s 163 -3.508960 6 C s
2 -3.367458 1 C s 130 -2.182022 5 C s
159 -2.163121 6 C s 18 -2.077335 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518804D+01
MO Center= 9.4D-01, 1.0D+00, -1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.739359 7 C s 109 5.237678 4 Si s
188 4.576049 7 C s 184 -4.002493 7 C s
211 -2.873883 7 C dzz 209 -2.824091 7 C dyy
206 -2.725501 7 C dxx 163 2.687801 6 C s
134 2.571017 5 C s 200 -2.438071 7 C dxx
Vector 347 Occ=0.000000D+00 E= 3.527255D+01
MO Center= -9.0D-02, -4.0D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.652425 6 C s 10 5.891732 1 C s
192 -4.594426 7 C s 134 3.596394 5 C s
6 3.012034 1 C s 159 2.950772 6 C s
14 2.759958 1 C s 155 -2.759968 6 C s
2 -2.575433 1 C s 196 -2.228750 7 C s
Vector 348 Occ=0.000000D+00 E= 3.527669D+01
MO Center= 1.4D+00, 4.8D-02, 6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.321939 5 C s 163 -6.109535 6 C s
130 3.882288 5 C s 126 -3.585059 5 C s
159 -2.926751 6 C s 153 -2.706143 5 C dzz
155 2.685349 6 C s 148 -2.624617 5 C dxx
151 -2.576639 5 C dyy 142 -2.191256 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.564367D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.001762 2 C s 31 -4.262356 2 C s
35 3.991665 2 C s 10 -3.847746 1 C s
53 -3.529166 2 C dxx 56 -3.482535 2 C dyy
58 -3.458618 2 C dzz 109 -3.188967 4 Si s
72 -2.659559 3 O s 50 -2.638744 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.810479D+01
MO Center= -9.2D-01, 1.0D-01, -1.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.742107 3 O s 64 5.213193 3 O s
72 -5.080907 3 O s 60 -4.414876 3 O s
43 3.919131 2 C s 93 3.007048 4 Si s
59 2.729434 3 O s 85 -2.730190 3 O dyy
87 -2.734160 3 O dzz 82 -2.698306 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451833D+02
MO Center= 7.5D-01, 2.1D-01, -2.5D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.238236 4 Si s 89 1.929081 4 Si s
90 -1.637072 4 Si s 88 -1.565708 4 Si s
109 1.195156 4 Si s 92 1.112923 4 Si s
91 0.745201 4 Si s 72 -0.722874 3 O s
119 -0.689003 4 Si dxx 122 -0.646863 4 Si dyy
center of mass
--------------
x = 0.01213800 y = 0.00988810 z = -0.01182597
moments of inertia (a.u.)
------------------
732.051039575125 -202.822717461982 230.507571045761
-202.822717461982 1477.636737093533 70.006398941084
230.507571045761 70.006398941084 1457.534028030374
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.131984 -0.606175 -0.606175 1.344333
1 0 1 0 -0.231725 0.159394 0.159394 -0.550513
1 0 0 1 0.292665 -0.219679 -0.219679 0.732023
2 2 0 0 -39.352828 -352.291814 -352.291814 665.230801
2 1 1 0 1.110772 -59.512411 -59.512411 120.135594
2 1 0 1 -1.351965 67.681023 67.681023 -136.714012
2 0 2 0 -40.075863 -135.076438 -135.076438 230.077013
2 0 1 1 -0.257180 20.580112 20.580112 -41.417405
2 0 0 2 -40.025203 -140.991239 -140.991239 241.957275
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 18.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.838903 -1.107289 1.219799 -0.003384 -0.001696 0.001987
2 C -2.997357 -1.331640 1.574092 -0.000224 -0.001690 0.002252
3 O -1.714132 0.179333 -0.269722 0.001111 0.001345 -0.001701
4 Si 1.422177 0.406096 -0.466441 -0.002289 -0.000056 0.000026
5 C 2.793922 1.706353 2.550008 0.003087 0.000624 0.000427
6 C 2.887700 -2.773778 -1.107525 0.003061 -0.000484 -0.000487
7 C 2.138951 2.610748 -3.148923 0.004452 0.001514 -0.001722
8 H -6.844525 -2.245305 2.609267 -0.000282 0.000759 -0.000967
9 H -6.375297 -1.739015 -0.659876 0.000727 0.001048 0.001561
10 H -6.429779 0.849992 1.420524 0.000796 -0.001692 -0.000680
11 H -2.421604 -3.305577 1.377268 -0.000495 0.000909 -0.000472
12 H -2.477127 -0.702483 3.471121 -0.000502 0.000227 -0.001084
13 H 2.469493 0.462370 4.158552 -0.000007 0.001133 -0.000590
14 H 1.978438 3.539025 3.012951 0.000201 -0.001390 0.000134
15 H 4.827396 1.948397 2.358606 -0.002141 -0.000383 0.000074
16 H 2.559880 -4.110517 0.424125 0.000004 0.000354 -0.001219
17 H 4.923100 -2.584990 -1.335621 -0.002132 -0.000044 0.000339
18 H 2.132006 -3.611029 -2.829633 0.000180 0.000161 0.001397
19 H 1.319406 4.473546 -2.842751 0.000123 -0.000990 -0.000819
20 H 1.405198 1.899728 -4.935337 0.000084 0.000989 0.000821
21 H 4.174439 2.828976 -3.333933 -0.002371 -0.000637 0.000722
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 48.69 |
----------------------------------------
| WALL | 0.05 | 48.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -563.89115233 -1.7D-03 0.00456 0.00089 0.06885 0.16098 651.6
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 1.51997 0.00176
2 Stretch 1 8 1.08925 -0.00093
3 Stretch 1 9 1.08707 -0.00194
4 Stretch 1 10 1.08712 -0.00191
5 Stretch 2 3 1.43263 0.00456
6 Stretch 2 11 1.09306 -0.00096
7 Stretch 2 12 1.09288 -0.00105
8 Stretch 3 4 1.66725 0.00235
9 Stretch 4 5 1.88370 0.00047
10 Stretch 4 6 1.88363 0.00046
11 Stretch 4 7 1.87615 0.00176
12 Stretch 5 13 1.08966 -0.00115
13 Stretch 5 14 1.08939 -0.00129
14 Stretch 5 15 1.08839 -0.00217
15 Stretch 6 16 1.08968 -0.00114
16 Stretch 6 17 1.08842 -0.00215
17 Stretch 6 18 1.08935 -0.00130
18 Stretch 7 19 1.08905 -0.00107
19 Stretch 7 20 1.08903 -0.00108
20 Stretch 7 21 1.08772 -0.00248
21 Bend 1 2 3 109.95683 0.00199
22 Bend 1 2 11 109.79387 -0.00058
23 Bend 1 2 12 109.79802 -0.00058
24 Bend 2 1 8 110.90790 0.00080
25 Bend 2 1 9 110.31371 -0.00027
26 Bend 2 1 10 110.29809 -0.00028
27 Bend 2 3 4 123.67818 -0.00078
28 Bend 3 2 11 109.65386 -0.00065
29 Bend 3 2 12 109.64343 -0.00065
30 Bend 3 4 5 110.91506 -0.00004
31 Bend 3 4 6 110.90331 -0.00004
32 Bend 3 4 7 107.05238 0.00086
33 Bend 4 5 13 112.36891 0.00025
34 Bend 4 5 14 111.28998 0.00007
35 Bend 4 5 15 110.18927 -0.00013
36 Bend 4 6 16 112.35899 0.00024
37 Bend 4 6 17 110.20651 -0.00013
38 Bend 4 6 18 111.27592 0.00007
39 Bend 4 7 19 111.70199 0.00034
40 Bend 4 7 20 111.70625 0.00033
41 Bend 4 7 21 109.53124 -0.00053
42 Bend 5 4 6 108.67945 0.00002
43 Bend 5 4 7 109.63924 -0.00041
44 Bend 6 4 7 109.63353 -0.00040
45 Bend 8 1 9 108.66742 -0.00012
46 Bend 8 1 10 108.67933 -0.00011
47 Bend 9 1 10 107.89603 -0.00004
48 Bend 11 2 12 107.96513 0.00043
49 Bend 13 5 14 107.44136 -0.00029
50 Bend 13 5 15 107.43119 -0.00000
51 Bend 14 5 15 107.92705 0.00010
52 Bend 16 6 17 107.43418 -0.00000
53 Bend 16 6 18 107.44413 -0.00029
54 Bend 17 6 18 107.92862 0.00010
55 Bend 19 7 20 107.45044 -0.00042
56 Bend 19 7 21 108.15801 0.00014
57 Bend 20 7 21 108.15702 0.00015
58 Torsion 1 2 3 4 179.97507 -0.00000
59 Torsion 2 3 4 5 -60.00902 0.00002
60 Torsion 2 3 4 6 60.85350 -0.00000
61 Torsion 2 3 4 7 -179.58457 0.00001
62 Torsion 3 2 1 8 -179.96628 0.00000
63 Torsion 3 2 1 9 59.58442 -0.00020
64 Torsion 3 2 1 10 -59.51235 0.00020
65 Torsion 3 4 5 13 63.53604 -0.00035
66 Torsion 3 4 5 14 -57.00972 -0.00019
67 Torsion 3 4 5 15 -176.69723 -0.00028
68 Torsion 3 4 6 16 -63.36123 0.00035
69 Torsion 3 4 6 17 176.86299 0.00028
70 Torsion 3 4 6 18 57.17125 0.00020
71 Torsion 3 4 7 19 59.63791 -0.00004
72 Torsion 3 4 7 20 -60.74787 0.00003
73 Torsion 3 4 7 21 179.44429 -0.00001
74 Torsion 4 3 2 11 -59.21153 0.00013
75 Torsion 4 3 2 12 59.16316 -0.00013
76 Torsion 5 4 6 16 58.81367 0.00029
77 Torsion 5 4 6 17 -60.96211 0.00022
78 Torsion 5 4 6 18 179.34615 0.00014
79 Torsion 5 4 7 19 -60.75461 -0.00028
80 Torsion 5 4 7 20 178.85961 -0.00020
81 Torsion 5 4 7 21 59.05177 -0.00024
82 Torsion 6 4 5 13 -58.63172 -0.00029
83 Torsion 6 4 5 14 -179.17749 -0.00013
84 Torsion 6 4 5 15 61.13501 -0.00022
85 Torsion 6 4 7 19 -179.98693 0.00019
86 Torsion 6 4 7 20 59.62729 0.00027
87 Torsion 6 4 7 21 -60.18055 0.00023
88 Torsion 7 4 5 13 -178.44926 0.00043
89 Torsion 7 4 5 14 61.00498 0.00058
90 Torsion 7 4 5 15 -58.68253 0.00050
91 Torsion 7 4 6 16 178.63476 -0.00043
92 Torsion 7 4 6 17 58.85899 -0.00050
93 Torsion 7 4 6 18 -60.83275 -0.00058
94 Torsion 8 1 2 11 59.30462 -0.00009
95 Torsion 8 1 2 12 -59.24746 0.00009
96 Torsion 9 1 2 11 -61.14469 -0.00029
97 Torsion 9 1 2 12 -179.69676 -0.00011
98 Torsion 10 1 2 11 179.75854 0.00011
99 Torsion 10 1 2 12 61.20647 0.00029
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 654.8
Time prior to 1st pass: 654.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8909231868 -9.68D+02 2.58D-04 2.77D-03 679.5
d= 0,ls=0.0,diis 2 -563.8914265483 -5.03D-04 3.91D-05 3.74D-05 703.8
d= 0,ls=0.0,diis 3 -563.8914306976 -4.15D-06 1.26D-05 2.11D-05 728.5
d= 0,ls=0.0,diis 4 -563.8914332770 -2.58D-06 3.68D-06 1.03D-06 752.5
d= 0,ls=0.0,diis 5 -563.8914333932 -1.16D-07 1.86D-06 7.52D-08 777.0
Total DFT energy = -563.891433393198
One electron energy = -1574.872799184055
Coulomb energy = 668.778199793359
Exchange-Corr. energy = -62.075994237390
Nuclear repulsion energy = 404.279160234888
Numeric. integr. density = 66.000012681493
Total iterative time = 122.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609406D+01
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911130D+01
MO Center= -8.9D-01, 8.2D-02, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463125 3 O s
68 0.043094 3 O s 72 -0.029863 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022230D+01
MO Center= -1.6D+00, -7.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565320 2 C s 31 0.453085 2 C s
39 0.087809 2 C s 109 -0.026623 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016029D+01
MO Center= -3.1D+00, -5.7D-01, 6.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565154 1 C s 2 0.453102 1 C s
10 0.067085 1 C s 6 0.031612 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014525D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453061 5 C s
134 0.070558 5 C s 130 0.027925 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014519D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453062 6 C s
163 0.070430 6 C s 159 0.027964 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014340D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565160 7 C s 184 0.453076 7 C s
192 0.069467 7 C s 188 0.028266 7 C s
109 0.025279 4 Si s
Vector 8 Occ=2.000000D+00 E=-5.263817D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566481 4 Si s 90 0.540485 4 Si s
89 -0.304230 4 Si s 88 -0.117010 4 Si s
93 0.045870 4 Si s 109 0.027311 4 Si s
92 0.025153 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623493D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684995 4 Si px 94 0.402163 4 Si px
100 0.064010 4 Si px 98 0.048111 4 Si py
99 -0.039332 4 Si pz 109 0.032774 4 Si s
95 0.028256 4 Si py
Vector 10 Occ=2.000000D+00 E=-3.621386D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.541570 4 Si pz 98 -0.419892 4 Si py
96 0.318056 4 Si pz 95 -0.246598 4 Si py
97 0.060644 4 Si px 102 0.049889 4 Si pz
101 -0.038691 4 Si py 94 0.035599 4 Si px
109 0.027691 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621301D+00
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.542894 4 Si py 99 0.422476 4 Si pz
95 0.318794 4 Si py 96 0.248082 4 Si pz
101 0.049678 4 Si py 102 0.038650 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000309D+00
MO Center= -9.2D-01, -6.2D-02, 5.2D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.506070 3 O s 68 0.382287 3 O s
60 -0.172786 3 O s 35 0.144847 2 C s
93 0.131035 4 Si s 59 -0.112137 3 O s
39 0.086653 2 C s 72 -0.079010 3 O s
31 -0.064684 2 C s 91 -0.057341 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.515152D-01
MO Center= -2.1D+00, -5.2D-01, 5.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.334154 1 C s 35 0.290113 2 C s
68 -0.144647 3 O s 64 -0.135093 3 O s
10 0.131183 1 C s 2 -0.124466 1 C s
93 -0.123235 4 Si s 31 -0.101392 2 C s
92 -0.085063 4 Si s 1 -0.083473 1 C s
Vector 14 Occ=2.000000D+00 E=-7.117538D-01
MO Center= 1.1D+00, 1.7D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.243102 5 C s 159 0.242565 6 C s
188 0.228966 7 C s 92 0.187312 4 Si s
91 -0.107755 4 Si s 134 0.106141 5 C s
163 0.106040 6 C s 6 0.098611 1 C s
192 0.098312 7 C s 109 0.090138 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.810186D-01
MO Center= 1.5D+00, -2.6D-01, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.329578 5 C s 159 -0.318227 6 C s
126 -0.118317 5 C s 134 0.114831 5 C s
155 0.114255 6 C s 163 -0.110944 6 C s
125 -0.078677 5 C s 273 0.077790 14 H s
283 0.077933 15 H s 263 0.077207 13 H s
Vector 16 Occ=2.000000D+00 E=-6.803851D-01
MO Center= 1.2D+00, 8.0D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376055 7 C s 159 -0.193457 6 C s
130 -0.172909 5 C s 184 -0.135017 7 C s
192 0.129310 7 C s 183 -0.089765 7 C s
343 0.089508 21 H s 323 0.087727 19 H s
333 0.087698 20 H s 322 0.076317 19 H s
Vector 17 Occ=2.000000D+00 E=-6.158576D-01
MO Center= -2.0D+00, -5.2D-01, 5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.316188 2 C s 6 -0.275746 1 C s
68 -0.137347 3 O s 93 -0.135092 4 Si s
64 -0.111439 3 O s 31 -0.106718 2 C s
243 0.099653 11 H s 253 0.099648 12 H s
2 0.096647 1 C s 10 -0.088846 1 C s
Vector 18 Occ=2.000000D+00 E=-5.148290D-01
MO Center= -7.7D-01, -2.4D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246633 4 Si s 65 0.232673 3 O px
92 0.223043 4 Si s 69 0.219079 3 O px
109 0.164954 4 Si s 61 0.158125 3 O px
38 0.148528 2 C pz 91 -0.147969 4 Si s
37 -0.119396 2 C py 43 -0.104076 2 C s
Vector 19 Occ=2.000000D+00 E=-4.719381D-01
MO Center= -1.7D+00, -6.0D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183827 2 C py 38 0.147932 2 C pz
243 -0.143576 11 H s 253 0.143554 12 H s
33 0.130221 2 C py 8 0.111865 1 C py
66 0.111812 3 O py 34 0.104795 2 C pz
242 -0.102402 11 H s 252 0.102388 12 H s
Vector 20 Occ=2.000000D+00 E=-4.328400D-01
MO Center= 8.5D-01, 1.7D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.286273 4 Si s 109 0.255186 4 Si s
91 -0.145918 4 Si s 161 0.138964 6 C py
133 -0.131863 5 C pz 103 0.117649 4 Si px
138 -0.106344 5 C s 165 0.106394 6 C py
167 -0.106412 6 C s 196 -0.104083 7 C s
Vector 21 Occ=2.000000D+00 E=-4.225704D-01
MO Center= -6.3D-01, -2.6D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.179576 2 C px 7 -0.159196 1 C px
67 0.146632 3 O pz 71 0.126282 3 O pz
32 0.121754 2 C px 66 -0.117091 3 O py
40 0.114674 2 C px 3 -0.110339 1 C px
63 0.100578 3 O pz 70 -0.100633 3 O py
Vector 22 Occ=2.000000D+00 E=-4.100787D-01
MO Center= 9.9D-01, 6.6D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159878 7 C py 333 -0.152965 20 H s
323 0.151093 19 H s 191 0.130368 7 C pz
186 0.115340 7 C py 332 -0.106677 20 H s
322 0.105420 19 H s 162 0.102535 6 C pz
194 0.100898 7 C py 263 -0.099064 13 H s
Vector 23 Occ=2.000000D+00 E=-4.057390D-01
MO Center= 6.2D-01, -2.2D-01, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.136018 5 C px 160 0.132217 6 C px
273 -0.131101 14 H s 313 -0.129999 18 H s
92 -0.115718 4 Si s 283 0.111847 15 H s
303 0.110843 17 H s 162 0.106209 6 C pz
132 -0.102043 5 C py 127 0.097413 5 C px
Vector 24 Occ=2.000000D+00 E=-4.047905D-01
MO Center= -2.7D-02, -6.1D-02, 7.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -0.135081 7 C px 213 -0.134210 8 H s
7 0.123304 1 C px 343 -0.123347 21 H s
162 0.119003 6 C pz 132 -0.117327 5 C py
92 0.110218 4 Si s 36 -0.105626 2 C px
185 -0.097064 7 C px 212 -0.095379 8 H s
Vector 25 Occ=2.000000D+00 E=-3.955214D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173672 6 C px 131 0.172019 5 C px
303 -0.165741 17 H s 283 0.163198 15 H s
156 -0.124294 6 C px 127 0.123132 5 C px
164 -0.117980 6 C px 302 -0.117940 17 H s
135 0.117070 5 C px 282 0.116141 15 H s
Vector 26 Occ=2.000000D+00 E=-3.876510D-01
MO Center= 7.8D-01, 5.4D-01, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.203709 7 C px 343 0.173104 21 H s
185 0.144731 7 C px 193 0.143330 7 C px
342 0.127353 21 H s 36 -0.115733 2 C px
7 0.092586 1 C px 40 -0.092983 2 C px
131 -0.090059 5 C px 283 -0.089711 15 H s
Vector 27 Occ=2.000000D+00 E=-3.828800D-01
MO Center= 1.2D+00, 3.2D-01, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159945 6 C pz 132 0.151201 5 C py
190 -0.137352 7 C py 333 0.130034 20 H s
323 -0.128349 19 H s 166 0.120984 6 C pz
313 -0.121146 18 H s 273 0.120422 14 H s
263 -0.117270 13 H s 293 0.117329 16 H s
Vector 28 Occ=2.000000D+00 E=-3.751647D-01
MO Center= -1.4D+00, -2.6D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.172743 8 H s 9 0.159073 1 C pz
92 0.130569 4 Si s 8 -0.128487 1 C py
212 0.121041 8 H s 5 0.114493 1 C pz
65 -0.114929 3 O px 69 -0.111875 3 O px
13 0.106818 1 C pz 233 -0.101211 10 H s
Vector 29 Occ=2.000000D+00 E=-3.696890D-01
MO Center= -1.9D+00, -3.3D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174317 1 C py 223 -0.163695 9 H s
233 0.163400 10 H s 9 0.140584 1 C pz
4 0.124411 1 C py 12 0.119624 1 C py
222 -0.120209 9 H s 232 0.120001 10 H s
66 -0.115924 3 O py 70 -0.110364 3 O py
Vector 30 Occ=2.000000D+00 E=-3.192982D-01
MO Center= -3.6D-01, 2.4D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.222953 3 O px 65 0.202329 3 O px
191 -0.153566 7 C pz 7 0.146558 1 C px
61 0.138192 3 O px 72 -0.133154 3 O s
105 0.127878 4 Si pz 190 0.125817 7 C py
36 -0.122520 2 C px 195 -0.121710 7 C pz
Vector 31 Occ=2.000000D+00 E=-3.159162D-01
MO Center= 3.2D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.158865 6 C py 104 0.148868 4 Si py
133 -0.141503 5 C pz 165 -0.126829 6 C py
66 0.125601 3 O py 70 0.124882 3 O py
105 0.119687 4 Si pz 137 -0.113107 5 C pz
157 -0.104171 6 C py 67 0.101106 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.905592D-01
MO Center= 2.6D-01, 2.5D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.202559 2 C s 69 -0.171245 3 O px
65 -0.158566 3 O px 71 -0.148836 3 O pz
191 -0.147719 7 C pz 14 -0.144798 1 C s
67 -0.142677 3 O pz 195 -0.122823 7 C pz
190 0.121223 7 C py 133 -0.116384 5 C pz
Vector 33 Occ=2.000000D+00 E=-2.701899D-01
MO Center= -1.6D-01, -1.7D-01, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.250800 3 O py 66 0.249420 3 O py
67 0.200422 3 O pz 71 0.201318 3 O pz
62 0.172410 3 O py 63 0.138531 3 O pz
161 0.131643 6 C py 133 0.123281 5 C pz
120 -0.113014 4 Si dxy 165 0.108834 6 C py
Vector 34 Occ=0.000000D+00 E=-1.336668D-02
MO Center= 9.7D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.478092 4 Si s 14 1.505162 1 C s
285 -1.099142 15 H s 305 -1.103627 17 H s
110 1.000627 4 Si px 265 -0.961863 13 H s
295 -0.958311 16 H s 345 -0.943980 21 H s
275 -0.809345 14 H s 315 -0.800706 18 H s
Vector 35 Occ=0.000000D+00 E= 2.956134D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.773606 1 C s 109 -4.269584 4 Si s
215 -1.402410 8 H s 345 1.393677 21 H s
110 -1.315288 4 Si px 305 1.126156 17 H s
285 1.118901 15 H s 196 -0.934102 7 C s
245 -0.930925 11 H s 255 -0.931278 12 H s
Vector 36 Occ=0.000000D+00 E= 9.325081D-03
MO Center= 6.5D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.883504 6 C s 138 2.841154 5 C s
275 -1.638171 14 H s 315 1.627753 18 H s
295 0.983137 16 H s 305 0.968768 17 H s
285 -0.957462 15 H s 265 -0.951210 13 H s
111 0.887308 4 Si py 245 0.809295 11 H s
Vector 37 Occ=0.000000D+00 E= 9.876285D-03
MO Center= -5.0D-01, 1.7D-01, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.593781 1 C s 43 -2.223860 2 C s
196 2.115423 7 C s 325 -1.440395 19 H s
335 -1.441258 20 H s 265 1.296149 13 H s
295 1.264503 16 H s 138 -1.242089 5 C s
225 -1.166920 9 H s 235 -1.157675 10 H s
Vector 38 Occ=0.000000D+00 E= 2.698880D-02
MO Center= 8.1D-01, 1.8D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.755645 4 Si s 14 4.673834 1 C s
43 -4.652782 2 C s 196 -4.154066 7 C s
285 -2.425721 15 H s 305 -2.410304 17 H s
245 1.260014 11 H s 255 1.264245 12 H s
325 1.212770 19 H s 335 1.206655 20 H s
Vector 39 Occ=0.000000D+00 E= 3.029356D-02
MO Center= -5.6D-03, 1.2D-01, -1.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.774688 21 H s 109 2.422157 4 Si s
112 2.336115 4 Si pz 215 2.342004 8 H s
275 -2.094948 14 H s 315 -2.077115 18 H s
111 -1.892279 4 Si py 196 -1.792389 7 C s
14 -1.523838 1 C s 44 -1.505747 2 C px
Vector 40 Occ=0.000000D+00 E= 3.504751D-02
MO Center= -3.0D-01, -3.6D-01, 4.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.577516 6 C s 138 3.498031 5 C s
255 2.509145 12 H s 245 -2.494945 11 H s
305 2.206319 17 H s 285 -2.188971 15 H s
225 -1.702033 9 H s 235 1.657740 10 H s
265 -1.264708 13 H s 295 1.232594 16 H s
Vector 41 Occ=0.000000D+00 E= 3.845301D-02
MO Center= 2.6D-01, 4.0D-01, -5.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.826590 19 H s 335 -2.819417 20 H s
138 2.593713 5 C s 167 -2.458932 6 C s
315 -1.891328 18 H s 275 1.834450 14 H s
255 -1.725018 12 H s 245 1.697948 11 H s
111 -1.629977 4 Si py 295 1.447717 16 H s
Vector 42 Occ=0.000000D+00 E= 4.143012D-02
MO Center= 2.2D-02, -5.0D-01, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.858145 1 C s 43 -6.954500 2 C s
44 2.653839 2 C px 265 -2.661724 13 H s
295 -2.588587 16 H s 275 2.137477 14 H s
315 2.105703 18 H s 245 1.858555 11 H s
255 1.829655 12 H s 15 1.770928 1 C px
Vector 43 Occ=0.000000D+00 E= 4.961129D-02
MO Center= -1.3D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.381030 4 Si s 43 -8.051166 2 C s
215 -3.581435 8 H s 14 3.553504 1 C s
196 -3.356705 7 C s 275 -2.464600 14 H s
315 -2.397208 18 H s 255 1.446842 12 H s
245 1.389715 11 H s 225 1.209047 9 H s
Vector 44 Occ=0.000000D+00 E= 5.949002D-02
MO Center= 4.9D-01, 5.3D-01, -6.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.163334 4 Si s 43 -6.031954 2 C s
345 -4.393296 21 H s 14 3.658541 1 C s
167 -3.100731 6 C s 138 -3.078931 5 C s
215 2.126881 8 H s 295 -2.097242 16 H s
265 -2.034828 13 H s 112 1.945877 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.302688D-02
MO Center= 2.7D-01, -6.0D-02, 5.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.920871 17 H s 285 3.849454 15 H s
225 -2.395460 9 H s 235 2.384138 10 H s
275 -1.761426 14 H s 315 1.767752 18 H s
295 1.616623 16 H s 265 -1.598614 13 H s
168 1.366528 6 C px 139 -1.343440 5 C px
Vector 46 Occ=0.000000D+00 E= 7.071976D-02
MO Center= 1.6D-01, 6.0D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.835592 20 H s 325 -3.788545 19 H s
275 3.617826 14 H s 315 -3.631395 18 H s
255 -2.243973 12 H s 245 2.230399 11 H s
138 -1.988845 5 C s 167 1.912495 6 C s
265 -1.669573 13 H s 295 1.658396 16 H s
Vector 47 Occ=0.000000D+00 E= 7.180184D-02
MO Center= 1.4D-01, -1.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.173899 4 Si s 43 3.352669 2 C s
285 -2.802627 15 H s 72 -2.760309 3 O s
305 -2.754401 17 H s 14 -1.705877 1 C s
106 -1.583880 4 Si px 215 1.379594 8 H s
167 -1.294774 6 C s 168 1.283872 6 C px
Vector 48 Occ=0.000000D+00 E= 7.419693D-02
MO Center= 1.6D+00, 1.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.269472 4 Si s 138 -7.769039 5 C s
167 -7.469841 6 C s 110 6.486444 4 Si px
196 -4.226228 7 C s 285 -3.387006 15 H s
305 -3.268737 17 H s 14 -2.603552 1 C s
345 -2.414287 21 H s 169 -2.217281 6 C py
Vector 49 Occ=0.000000D+00 E= 7.638161D-02
MO Center= -4.4D-01, -7.6D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.682888 11 H s 255 -4.647015 12 H s
265 4.552428 13 H s 295 -4.348266 16 H s
225 -3.001959 9 H s 235 2.992333 10 H s
167 2.767488 6 C s 45 2.276674 2 C py
138 -1.905333 5 C s 109 -1.772832 4 Si s
Vector 50 Occ=0.000000D+00 E= 8.251148D-02
MO Center= -2.4D-01, -1.4D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.728675 4 Si s 110 5.770700 4 Si px
43 4.474036 2 C s 14 -3.925511 1 C s
345 -3.328931 21 H s 138 -3.092591 5 C s
167 -2.996603 6 C s 196 -3.009468 7 C s
46 -2.457836 2 C pz 45 1.961911 2 C py
Vector 51 Occ=0.000000D+00 E= 9.214292D-02
MO Center= 1.2D-01, 2.1D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.438118 4 Si pz 111 -10.008391 4 Si py
109 8.925497 4 Si s 14 -6.946649 1 C s
196 4.260203 7 C s 167 -4.123239 6 C s
138 -4.059749 5 C s 335 3.975029 20 H s
325 3.947762 19 H s 44 -3.858001 2 C px
Vector 52 Occ=0.000000D+00 E= 9.625763D-02
MO Center= -7.3D-02, 3.9D-02, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.398391 4 Si py 112 5.169707 4 Si pz
315 3.276434 18 H s 275 -2.968702 14 H s
295 2.214942 16 H s 265 -1.872682 13 H s
325 -1.743972 19 H s 335 1.723512 20 H s
225 1.199052 9 H s 235 -1.186328 10 H s
Vector 53 Occ=0.000000D+00 E= 9.682551D-02
MO Center= 5.7D-01, -3.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.751132 2 C s 110 6.249304 4 Si px
111 3.748150 4 Si py 112 -3.446652 4 Si pz
109 3.301832 4 Si s 345 -3.246753 21 H s
14 -3.019409 1 C s 275 -2.265686 14 H s
15 -1.905147 1 C px 44 1.854800 2 C px
Vector 54 Occ=0.000000D+00 E= 1.015084D-01
MO Center= 8.9D-01, 4.8D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.701855 4 Si s 112 4.304757 4 Si pz
138 -4.259327 5 C s 196 -4.068338 7 C s
167 -3.942075 6 C s 110 3.336089 4 Si px
141 3.031621 5 C pz 265 -2.998094 13 H s
43 -2.969129 2 C s 169 -2.972876 6 C py
Vector 55 Occ=0.000000D+00 E= 1.042320D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.511569 6 C s 138 5.256731 5 C s
111 -2.917599 4 Si py 169 -2.471368 6 C py
295 -2.460135 16 H s 285 -2.440757 15 H s
112 -2.342246 4 Si pz 141 -2.242970 5 C pz
305 2.252240 17 H s 265 2.159143 13 H s
Vector 56 Occ=0.000000D+00 E= 1.120333D-01
MO Center= -4.4D-01, -3.2D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.858138 4 Si s 14 13.395368 1 C s
43 -7.926848 2 C s 15 3.076601 1 C px
44 2.791791 2 C px 245 -2.541689 11 H s
255 -2.443908 12 H s 112 2.300826 4 Si pz
315 -2.057897 18 H s 275 -2.042008 14 H s
Vector 57 Occ=0.000000D+00 E= 1.209918D-01
MO Center= -1.8D+00, -2.2D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.642887 4 Si s 14 -10.137463 1 C s
44 -8.449275 2 C px 43 8.043834 2 C s
15 -5.593904 1 C px 225 -2.968230 9 H s
17 -2.767536 1 C pz 235 -2.646082 10 H s
345 -2.399381 21 H s 295 -2.369700 16 H s
Vector 58 Occ=0.000000D+00 E= 1.226700D-01
MO Center= -7.6D-01, -4.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.799356 4 Si py 235 -3.621159 10 H s
16 3.374436 1 C py 225 3.266690 9 H s
112 3.227070 4 Si pz 305 2.896245 17 H s
285 -2.696358 15 H s 45 -2.466118 2 C py
17 2.361191 1 C pz 168 -2.276061 6 C px
Vector 59 Occ=0.000000D+00 E= 1.276381D-01
MO Center= -2.3D-02, -1.3D-01, 1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.260185 4 Si s 43 -11.631084 2 C s
110 5.226415 4 Si px 345 -4.293528 21 H s
138 -4.022611 5 C s 167 -4.025034 6 C s
285 -4.033457 15 H s 305 -3.987098 17 H s
255 3.449653 12 H s 245 3.396467 11 H s
Vector 60 Occ=0.000000D+00 E= 1.353533D-01
MO Center= -1.1D+00, -4.2D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.908773 1 C s 196 -5.274334 7 C s
215 -3.292364 8 H s 265 2.978617 13 H s
255 2.921837 12 H s 295 2.916221 16 H s
245 2.900642 11 H s 285 -2.433732 15 H s
305 -2.381369 17 H s 110 2.286759 4 Si px
Vector 61 Occ=0.000000D+00 E= 1.410277D-01
MO Center= 4.0D-01, -5.9D-01, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.839694 5 C s 167 -10.649801 6 C s
111 -5.025904 4 Si py 112 -4.269838 4 Si pz
245 3.060593 11 H s 255 -3.051941 12 H s
295 2.910688 16 H s 265 -2.850256 13 H s
335 -1.835502 20 H s 139 -1.799561 5 C px
Vector 62 Occ=0.000000D+00 E= 1.465288D-01
MO Center= -9.7D-01, -2.8D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.274935 1 C s 43 -11.229113 2 C s
44 9.065140 2 C px 138 -6.898577 5 C s
109 6.403234 4 Si s 167 -6.198485 6 C s
215 -4.641001 8 H s 315 4.523845 18 H s
275 4.096902 14 H s 110 3.904688 4 Si px
Vector 63 Occ=0.000000D+00 E= 1.468619D-01
MO Center= -2.1D-01, 5.4D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.971778 5 C s 167 -5.926164 6 C s
325 5.114392 19 H s 335 -4.959902 20 H s
112 -4.648934 4 Si pz 111 -3.835616 4 Si py
275 3.451512 14 H s 235 3.337940 10 H s
225 -3.196592 9 H s 245 -3.125065 11 H s
Vector 64 Occ=0.000000D+00 E= 1.484753D-01
MO Center= 1.3D+00, 4.6D-01, -7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.801476 7 C s 43 -12.745594 2 C s
112 8.575875 4 Si pz 111 -7.784215 4 Si py
110 -6.801682 4 Si px 14 4.435287 1 C s
167 -3.904203 6 C s 305 3.470171 17 H s
285 3.383162 15 H s 109 -3.075290 4 Si s
Vector 65 Occ=0.000000D+00 E= 1.535123D-01
MO Center= -9.0D-01, 3.0D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.919308 1 C s 43 -12.460797 2 C s
109 8.038268 4 Si s 110 5.736083 4 Si px
44 5.589673 2 C px 167 -5.279219 6 C s
138 -5.169002 5 C s 15 4.587308 1 C px
196 -3.624407 7 C s 215 3.398409 8 H s
Vector 66 Occ=0.000000D+00 E= 1.579065D-01
MO Center= 7.7D-01, -4.0D-01, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.816466 2 C s 14 -11.845442 1 C s
112 -10.141746 4 Si pz 111 8.912743 4 Si py
345 -5.953594 21 H s 265 5.869336 13 H s
295 5.857430 16 H s 110 5.424154 4 Si px
245 -4.550155 11 H s 196 -4.166439 7 C s
Vector 67 Occ=0.000000D+00 E= 1.586502D-01
MO Center= 8.0D-01, -2.2D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.563455 14 H s 315 6.306247 18 H s
255 6.190100 12 H s 245 -5.641887 11 H s
112 5.273823 4 Si pz 140 4.520765 5 C py
111 4.489752 4 Si py 170 3.699148 6 C pz
305 3.300694 17 H s 285 -3.200927 15 H s
Vector 68 Occ=0.000000D+00 E= 1.669255D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.968833 5 C s 167 -10.961654 6 C s
169 -4.892261 6 C py 141 -4.244380 5 C pz
45 -3.825953 2 C py 140 -3.663492 5 C py
315 -3.166649 18 H s 46 -3.068099 2 C pz
275 2.972283 14 H s 170 -2.855124 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.703478D-01
MO Center= -1.2D+00, -1.8D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -20.201411 4 Si s 43 19.838701 2 C s
14 -13.037336 1 C s 196 12.691627 7 C s
345 4.990135 21 H s 275 3.969850 14 H s
112 3.941889 4 Si pz 197 -3.815239 7 C px
215 3.629729 8 H s 315 3.623541 18 H s
Vector 70 Occ=0.000000D+00 E= 1.720229D-01
MO Center= 8.3D-01, 8.8D-02, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 59.451916 4 Si s 138 -17.163722 5 C s
167 -16.062728 6 C s 14 -14.376682 1 C s
196 -13.980270 7 C s 112 12.873294 4 Si pz
111 -10.305092 4 Si py 44 -7.105923 2 C px
140 6.849855 5 C py 305 -5.164211 17 H s
Vector 71 Occ=0.000000D+00 E= 1.732855D-01
MO Center= 9.8D-01, -2.1D-01, -2.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.445104 4 Si s 167 -6.422425 6 C s
295 6.169718 16 H s 170 -5.876141 6 C pz
265 -5.785734 13 H s 315 -5.203736 18 H s
198 4.952230 7 C py 325 -4.974236 19 H s
335 4.831442 20 H s 275 3.852830 14 H s
Vector 72 Occ=0.000000D+00 E= 1.817476D-01
MO Center= 1.3D+00, 8.1D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.817968 4 Si s 112 17.990622 4 Si pz
167 -15.485398 6 C s 111 -14.873297 4 Si py
138 -14.916735 5 C s 14 -12.843729 1 C s
196 11.803470 7 C s 44 -8.799821 2 C px
325 6.117284 19 H s 335 5.764929 20 H s
Vector 73 Occ=0.000000D+00 E= 1.841052D-01
MO Center= 2.9D-01, -2.1D-01, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.915967 17 H s 285 6.690225 15 H s
109 5.010072 4 Si s 138 -4.974068 5 C s
168 4.297067 6 C px 265 -4.304632 13 H s
139 -3.915059 5 C px 245 -3.669677 11 H s
45 -3.581596 2 C py 255 3.503793 12 H s
Vector 74 Occ=0.000000D+00 E= 1.845257D-01
MO Center= 4.3D-01, 3.3D-01, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 13.105885 4 Si px 197 -5.085309 7 C px
106 -3.700918 4 Si px 139 -3.380661 5 C px
168 -3.177453 6 C px 44 -3.092428 2 C px
109 2.903569 4 Si s 15 2.600466 1 C px
345 1.635244 21 H s 245 -1.543987 11 H s
Vector 75 Occ=0.000000D+00 E= 1.863294D-01
MO Center= 3.3D-01, -6.5D-02, 3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.280318 4 Si s 167 -25.680755 6 C s
138 -25.528304 5 C s 43 -16.909320 2 C s
112 11.472033 4 Si pz 111 -9.330036 4 Si py
169 -8.659096 6 C py 141 8.031375 5 C pz
110 6.604635 4 Si px 295 -6.262538 16 H s
Vector 76 Occ=0.000000D+00 E= 1.915191D-01
MO Center= -2.1D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.663498 5 C s 167 -7.050037 6 C s
335 -5.532698 20 H s 325 5.234057 19 H s
315 2.984914 18 H s 275 -2.872909 14 H s
198 -2.736276 7 C py 245 2.698493 11 H s
255 -2.521971 12 H s 199 -2.429049 7 C pz
Vector 77 Occ=0.000000D+00 E= 1.970382D-01
MO Center= 7.6D-01, -6.5D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.397382 16 H s 265 6.230975 13 H s
245 4.780148 11 H s 255 -4.739700 12 H s
111 -4.551058 4 Si py 112 -3.414563 4 Si pz
138 -3.320772 5 C s 45 2.892387 2 C py
167 2.659004 6 C s 170 2.595467 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.033334D-01
MO Center= -1.6D-01, -7.2D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.290599 1 C s 109 -28.175877 4 Si s
43 -20.755833 2 C s 112 -18.850661 4 Si pz
167 18.080499 6 C s 138 17.592881 5 C s
44 15.288390 2 C px 111 15.334985 4 Si py
196 -12.237844 7 C s 15 7.651693 1 C px
Vector 79 Occ=0.000000D+00 E= 2.095462D-01
MO Center= -1.6D+00, -3.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.391256 11 H s 255 -5.356937 12 H s
45 3.851662 2 C py 225 -3.654913 9 H s
235 3.662906 10 H s 46 3.091430 2 C pz
295 -2.808499 16 H s 265 2.747890 13 H s
16 -2.035944 1 C py 167 1.797684 6 C s
Vector 80 Occ=0.000000D+00 E= 2.137427D-01
MO Center= 1.2D-03, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.573156 4 Si pz 196 24.631770 7 C s
111 -23.587181 4 Si py 109 22.056363 4 Si s
14 -15.579237 1 C s 44 -15.239036 2 C px
167 -13.991884 6 C s 138 -13.786029 5 C s
43 -8.461876 2 C s 110 -6.771894 4 Si px
Vector 81 Occ=0.000000D+00 E= 2.261576D-01
MO Center= 6.4D-01, -3.7D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.125544 4 Si py 274 -2.796294 14 H s
275 -2.798002 14 H s 314 2.770328 18 H s
315 2.750167 18 H s 140 2.655761 5 C py
112 2.618461 4 Si pz 170 2.549360 6 C pz
225 2.515494 9 H s 235 -2.509932 10 H s
Vector 82 Occ=0.000000D+00 E= 2.388009D-01
MO Center= -8.6D-02, -3.5D-03, -8.8D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.262289 4 Si s 14 -23.027770 1 C s
43 19.872400 2 C s 44 -8.208409 2 C px
15 -7.624031 1 C px 196 -7.261505 7 C s
110 7.142911 4 Si px 72 -5.477683 3 O s
167 -4.927226 6 C s 345 -4.736034 21 H s
Vector 83 Occ=0.000000D+00 E= 2.430679D-01
MO Center= -6.3D-01, -4.3D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.870354 2 C s 14 -11.461479 1 C s
196 -8.923068 7 C s 112 -8.249517 4 Si pz
111 7.599977 4 Si py 110 7.028690 4 Si px
109 4.153116 4 Si s 72 -3.965905 3 O s
44 3.684918 2 C px 15 -3.594736 1 C px
Vector 84 Occ=0.000000D+00 E= 2.439300D-01
MO Center= -1.7D-01, -2.6D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 59.108288 4 Si s 43 -29.706219 2 C s
14 23.098988 1 C s 167 -15.057483 6 C s
138 -14.834638 5 C s 110 8.211741 4 Si px
196 -7.431347 7 C s 15 6.627910 1 C px
169 -5.946690 6 C py 44 5.863818 2 C px
Vector 85 Occ=0.000000D+00 E= 2.470090D-01
MO Center= -2.2D-01, 4.5D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.459029 4 Si py 112 10.042899 4 Si pz
138 -5.873135 5 C s 45 -5.009414 2 C py
167 4.788891 6 C s 275 -4.224139 14 H s
315 4.079724 18 H s 141 4.017999 5 C pz
46 -3.972741 2 C pz 325 -3.924704 19 H s
Vector 86 Occ=0.000000D+00 E= 2.711010D-01
MO Center= -1.2D+00, -5.7D-01, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 42.423966 4 Si s 14 -17.546866 1 C s
44 -15.461626 2 C px 167 -10.031490 6 C s
138 -9.880255 5 C s 112 5.255252 4 Si pz
15 -5.048703 1 C px 72 5.031043 3 O s
111 -4.249028 4 Si py 110 -4.145935 4 Si px
Vector 87 Occ=0.000000D+00 E= 2.934096D-01
MO Center= -2.1D+00, -2.3D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.404868 1 C s 43 -18.951576 2 C s
109 15.477666 4 Si s 196 8.013424 7 C s
167 -7.890637 6 C s 138 -7.758289 5 C s
10 7.103936 1 C s 112 6.946605 4 Si pz
111 -5.610336 4 Si py 214 -4.237173 8 H s
Vector 88 Occ=0.000000D+00 E= 3.030086D-01
MO Center= -7.0D-01, -1.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.689718 2 C s 14 -18.499383 1 C s
109 -13.937502 4 Si s 39 9.648329 2 C s
196 8.225062 7 C s 72 -3.888559 3 O s
10 -3.747689 1 C s 244 -3.207574 11 H s
255 -3.169905 12 H s 245 -3.153871 11 H s
Vector 89 Occ=0.000000D+00 E= 3.135802D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.420806 5 C s 167 -26.366449 6 C s
169 -7.614455 6 C py 141 -6.937966 5 C pz
111 -4.897684 4 Si py 284 -4.639941 15 H s
304 4.622568 17 H s 107 -4.298701 4 Si py
112 -3.913916 4 Si pz 134 3.919115 5 C s
Vector 90 Occ=0.000000D+00 E= 3.232044D-01
MO Center= 8.9D-02, -4.1D-02, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.668775 4 Si s 14 -17.125067 1 C s
44 -10.502264 2 C px 196 -9.127177 7 C s
167 -6.714687 6 C s 112 6.420651 4 Si pz
111 -5.598995 4 Si py 138 -5.601802 5 C s
72 -5.281269 3 O s 15 -3.756915 1 C px
Vector 91 Occ=0.000000D+00 E= 3.292239D-01
MO Center= -3.5D-01, 1.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.137496 11 H s 255 -3.015564 12 H s
45 2.928917 2 C py 74 -2.797545 3 O py
108 2.355074 4 Si pz 46 2.241102 2 C pz
75 -2.197694 3 O pz 107 2.189392 4 Si py
138 -1.976724 5 C s 112 1.874884 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.338482D-01
MO Center= 1.0D+00, 7.6D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 38.953877 7 C s 138 -24.962168 5 C s
167 -24.769440 6 C s 14 -20.499396 1 C s
112 19.429523 4 Si pz 109 17.919072 4 Si s
111 -15.875433 4 Si py 44 -10.285537 2 C px
199 10.050241 7 C pz 198 -8.032870 7 C py
Vector 93 Occ=0.000000D+00 E= 3.503378D-01
MO Center= -6.1D-01, 4.2D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.733078 2 C s 196 -14.246189 7 C s
112 -6.225433 4 Si pz 109 -5.990399 4 Si s
14 5.402858 1 C s 111 5.017551 4 Si py
44 4.003854 2 C px 73 3.716013 3 O px
72 -3.508619 3 O s 192 -3.436447 7 C s
Vector 94 Occ=0.000000D+00 E= 3.587958D-01
MO Center= 4.3D-01, -1.1D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.528436 5 C s 167 13.311814 6 C s
93 -9.860070 4 Si s 14 -9.295209 1 C s
109 -8.887938 4 Si s 196 7.436184 7 C s
44 -4.444681 2 C px 192 3.978884 7 C s
274 -3.877135 14 H s 314 -3.790812 18 H s
Vector 95 Occ=0.000000D+00 E= 3.646344D-01
MO Center= 7.5D-01, 5.1D-03, -5.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.471017 6 C s 138 12.872478 5 C s
111 -3.600313 4 Si py 335 -3.027851 20 H s
112 -3.007955 4 Si pz 325 3.007863 19 H s
107 2.962308 4 Si py 294 2.707090 16 H s
295 2.670999 16 H s 265 -2.641309 13 H s
Vector 96 Occ=0.000000D+00 E= 3.761762D-01
MO Center= 9.7D-01, -1.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.923007 4 Si s 138 -19.284828 5 C s
167 -18.907077 6 C s 43 -14.794219 2 C s
14 -11.057110 1 C s 112 10.411680 4 Si pz
72 9.041005 3 O s 111 -8.463211 4 Si py
44 -8.335734 2 C px 106 7.404852 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.854090D-01
MO Center= -6.3D-02, 2.1D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.317677 2 C s 109 -10.474740 4 Si s
72 -5.705336 3 O s 14 -5.141743 1 C s
196 3.969400 7 C s 106 3.252660 4 Si px
108 -3.068316 4 Si pz 107 2.665109 4 Si py
112 -2.276619 4 Si pz 46 -2.151850 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.971482D-01
MO Center= 1.3D-02, -3.9D-02, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.225709 5 C s 167 -7.837444 6 C s
107 -3.813396 4 Si py 45 -3.508509 2 C py
108 -3.184595 4 Si pz 111 -2.978445 4 Si py
46 -2.823694 2 C pz 169 -2.799624 6 C py
112 -2.573954 4 Si pz 141 -2.573861 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.050312D-01
MO Center= -9.5D-01, 1.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.152487 6 C s 138 14.076422 5 C s
196 -13.330525 7 C s 109 -10.008358 4 Si s
73 -5.640062 3 O px 112 -5.267618 4 Si pz
110 -4.798544 4 Si px 111 4.288201 4 Si py
43 -3.462067 2 C s 344 3.463503 21 H s
Vector 100 Occ=0.000000D+00 E= 4.314416D-01
MO Center= -7.7D-01, -3.8D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.308292 2 C s 14 20.703976 1 C s
93 -12.385723 4 Si s 72 9.146944 3 O s
109 -7.481835 4 Si s 110 -7.481831 4 Si px
196 6.159966 7 C s 10 6.028610 1 C s
44 5.156627 2 C px 106 5.050228 4 Si px
Vector 101 Occ=0.000000D+00 E= 4.417737D-01
MO Center= 9.3D-01, 1.8D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.200178 4 Si s 109 20.633790 4 Si s
72 -10.258320 3 O s 43 -9.555848 2 C s
14 8.319953 1 C s 110 7.514022 4 Si px
106 -6.941914 4 Si px 167 -6.350942 6 C s
73 -6.292534 3 O px 138 -6.053964 5 C s
Vector 102 Occ=0.000000D+00 E= 4.452211D-01
MO Center= -1.3D+00, -2.8D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.136158 5 C s 167 -6.071038 6 C s
134 -4.878932 5 C s 163 4.825471 6 C s
107 2.720924 4 Si py 111 -2.613600 4 Si py
295 2.618020 16 H s 255 2.470164 12 H s
265 -2.472753 13 H s 245 -2.390731 11 H s
Vector 103 Occ=0.000000D+00 E= 4.505651D-01
MO Center= -9.6D-01, 1.3D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.974527 7 C s 43 -11.892322 2 C s
112 9.406794 4 Si pz 72 8.633103 3 O s
111 -7.912344 4 Si py 93 -7.805806 4 Si s
109 7.141673 4 Si s 39 -6.794134 2 C s
167 -6.761471 6 C s 138 -6.557437 5 C s
Vector 104 Occ=0.000000D+00 E= 4.658780D-01
MO Center= 5.2D-02, 2.6D-02, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.594208 5 C s 163 -4.536154 6 C s
111 4.441355 4 Si py 112 3.946411 4 Si pz
245 -3.739871 11 H s 255 3.726581 12 H s
45 -3.429918 2 C py 46 -2.697418 2 C pz
138 -2.686678 5 C s 167 2.447683 6 C s
Vector 105 Occ=0.000000D+00 E= 5.018241D-01
MO Center= -4.8D-01, -2.8D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.492688 4 Si py 112 2.144676 4 Si pz
325 -1.740926 19 H s 335 1.691101 20 H s
305 1.658501 17 H s 244 -1.646447 11 H s
254 1.636037 12 H s 285 -1.623052 15 H s
168 -1.545541 6 C px 139 1.515760 5 C px
Vector 106 Occ=0.000000D+00 E= 5.074095D-01
MO Center= 1.2D+00, 2.7D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.398767 1 C s 109 -9.259394 4 Si s
196 -8.336930 7 C s 43 -8.117554 2 C s
138 7.269899 5 C s 167 7.123536 6 C s
112 -6.460696 4 Si pz 44 5.845742 2 C px
111 5.329746 4 Si py 140 -3.023393 5 C py
Vector 107 Occ=0.000000D+00 E= 5.121347D-01
MO Center= 5.0D-01, 3.8D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.347672 2 C s 72 -4.141438 3 O s
14 -3.544589 1 C s 109 3.363242 4 Si s
43 3.233952 2 C s 192 -2.886832 7 C s
112 2.672539 4 Si pz 197 2.590208 7 C px
335 2.378233 20 H s 315 -2.303299 18 H s
Vector 108 Occ=0.000000D+00 E= 5.159861D-01
MO Center= 1.6D-01, -4.5D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.148008 4 Si s 10 11.604160 1 C s
192 -7.531211 7 C s 167 7.486143 6 C s
138 7.368727 5 C s 72 -7.257590 3 O s
39 -6.630976 2 C s 14 6.280338 1 C s
196 -4.962937 7 C s 43 -4.451956 2 C s
Vector 109 Occ=0.000000D+00 E= 5.165880D-01
MO Center= 1.3D+00, 2.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.267945 6 C pz 140 3.060474 5 C py
198 -2.721331 7 C py 295 -2.582514 16 H s
138 2.411381 5 C s 274 -2.398410 14 H s
265 2.321492 13 H s 324 2.324793 19 H s
334 -2.240102 20 H s 314 2.216614 18 H s
Vector 110 Occ=0.000000D+00 E= 5.223743D-01
MO Center= 7.9D-01, 4.7D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.168613 4 Si s 112 10.047564 4 Si pz
14 -9.331643 1 C s 111 -8.216674 4 Si py
163 5.384977 6 C s 134 5.249855 5 C s
93 -4.760705 4 Si s 138 -4.475882 5 C s
44 -4.218440 2 C px 108 -4.048031 4 Si pz
Vector 111 Occ=0.000000D+00 E= 5.239768D-01
MO Center= 1.1D+00, -1.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.184435 6 C s 138 8.811033 5 C s
107 -5.182352 4 Si py 108 -4.448338 4 Si pz
134 3.467169 5 C s 163 -3.027330 6 C s
275 -3.008780 14 H s 315 2.953668 18 H s
112 2.821465 4 Si pz 111 2.644711 4 Si py
Vector 112 Occ=0.000000D+00 E= 5.348855D-01
MO Center= 4.3D-01, -2.8D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.837100 6 C s 134 6.632509 5 C s
138 4.626356 5 C s 167 -4.504403 6 C s
305 4.061050 17 H s 285 -3.918304 15 H s
168 -3.006536 6 C px 139 2.947647 5 C px
107 -2.880285 4 Si py 108 -2.193072 4 Si pz
Vector 113 Occ=0.000000D+00 E= 5.399305D-01
MO Center= -1.4D+00, -1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.232970 1 C s 43 -12.885594 2 C s
109 -11.158174 4 Si s 10 6.636662 1 C s
44 6.360223 2 C px 72 5.618080 3 O s
93 -4.481498 4 Si s 112 -3.698932 4 Si pz
39 -3.323006 2 C s 15 3.166971 1 C px
Vector 114 Occ=0.000000D+00 E= 5.461748D-01
MO Center= 5.0D-01, -3.3D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.380077 6 C s 134 3.149209 5 C s
163 -3.128210 6 C s 138 -3.078436 5 C s
111 2.628762 4 Si py 314 2.282907 18 H s
274 -2.269344 14 H s 325 -2.253787 19 H s
335 2.216428 20 H s 112 1.762137 4 Si pz
Vector 115 Occ=0.000000D+00 E= 5.527659D-01
MO Center= -1.4D+00, -4.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.441007 4 Si s 14 -10.003143 1 C s
39 -7.688364 2 C s 93 7.055755 4 Si s
112 7.072411 4 Si pz 192 -7.048072 7 C s
196 5.934763 7 C s 111 -5.666554 4 Si py
44 -5.420911 2 C px 138 -5.108508 5 C s
Vector 116 Occ=0.000000D+00 E= 5.617770D-01
MO Center= -1.4D+00, -1.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.959858 4 Si s 192 -8.085740 7 C s
39 -7.154055 2 C s 10 6.857579 1 C s
14 -5.018979 1 C s 167 -3.911965 6 C s
112 3.842616 4 Si pz 138 -3.810750 5 C s
111 -3.058298 4 Si py 163 -2.942142 6 C s
Vector 117 Occ=0.000000D+00 E= 5.670957D-01
MO Center= 5.6D-01, 9.6D-03, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.196987 4 Si s 167 -8.420662 6 C s
138 -8.298764 5 C s 192 7.379878 7 C s
14 -5.150359 1 C s 39 -4.913431 2 C s
93 4.864875 4 Si s 44 -3.920350 2 C px
134 3.189665 5 C s 110 3.124767 4 Si px
Vector 118 Occ=0.000000D+00 E= 5.700085D-01
MO Center= -8.4D-01, -5.6D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.022379 4 Si s 196 -9.362112 7 C s
192 7.399275 7 C s 134 6.531523 5 C s
93 -6.402708 4 Si s 163 5.941230 6 C s
112 -5.069462 4 Si pz 39 -4.690136 2 C s
111 4.481704 4 Si py 138 -4.331418 5 C s
Vector 119 Occ=0.000000D+00 E= 5.717781D-01
MO Center= -7.5D-01, 2.5D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.332534 6 C s 109 2.561124 4 Si s
235 2.527928 10 H s 225 -2.457924 9 H s
315 -2.268849 18 H s 325 -2.192853 19 H s
134 -2.171786 5 C s 275 2.142483 14 H s
112 -2.014730 4 Si pz 12 1.968388 1 C py
Vector 120 Occ=0.000000D+00 E= 5.724813D-01
MO Center= 4.0D-01, -2.8D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.218983 4 Si s 315 -2.532010 18 H s
275 2.403754 14 H s 295 2.364025 16 H s
265 -2.336815 13 H s 170 -2.027007 6 C pz
140 -1.793265 5 C py 166 1.782881 6 C pz
163 1.756604 6 C s 136 1.734082 5 C py
Vector 121 Occ=0.000000D+00 E= 5.817180D-01
MO Center= -1.0D+00, -1.1D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.733431 4 Si s 111 -4.768147 4 Si py
163 4.456984 6 C s 138 -3.706195 5 C s
93 -2.966846 4 Si s 295 -2.655047 16 H s
192 2.569070 7 C s 46 2.471707 2 C pz
45 2.417907 2 C py 169 -2.358577 6 C py
Vector 122 Occ=0.000000D+00 E= 5.831914D-01
MO Center= 2.5D-01, 1.1D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 33.525745 4 Si s 93 -13.072117 4 Si s
192 11.024424 7 C s 134 10.736808 5 C s
167 -10.243013 6 C s 138 -9.714513 5 C s
163 9.756369 6 C s 10 7.882878 1 C s
112 7.920071 4 Si pz 43 -7.358149 2 C s
Vector 123 Occ=0.000000D+00 E= 5.867696D-01
MO Center= -1.9D-01, -3.5D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.564888 1 C s 43 -8.872295 2 C s
196 -7.357819 7 C s 163 6.517737 6 C s
44 6.482510 2 C px 134 6.385125 5 C s
192 -4.837946 7 C s 10 4.091682 1 C s
39 -3.021854 2 C s 93 -2.807531 4 Si s
Vector 124 Occ=0.000000D+00 E= 5.939633D-01
MO Center= 4.5D-01, -2.6D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.357803 6 C s 138 4.995660 5 C s
134 3.649915 5 C s 163 -3.528089 6 C s
295 2.781225 16 H s 265 -2.757732 13 H s
244 2.710230 11 H s 254 -2.689808 12 H s
304 2.673194 17 H s 284 -2.541428 15 H s
Vector 125 Occ=0.000000D+00 E= 6.037029D-01
MO Center= 8.6D-01, -3.5D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.419810 2 C s 14 14.241939 1 C s
109 13.684245 4 Si s 196 -10.183599 7 C s
134 9.107830 5 C s 163 9.000043 6 C s
93 -8.692637 4 Si s 44 7.253175 2 C px
110 4.970396 4 Si px 112 -4.265276 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.155349D-01
MO Center= 4.7D-01, 2.5D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.611343 2 C s 134 -8.671864 5 C s
138 -6.280784 5 C s 192 6.175342 7 C s
14 -6.061453 1 C s 39 6.056209 2 C s
196 4.173818 7 C s 10 -3.798332 1 C s
274 3.545759 14 H s 344 -3.341560 21 H s
Vector 127 Occ=0.000000D+00 E= 6.160391D-01
MO Center= 7.4D-01, -3.5D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.809885 6 C s 167 8.249261 6 C s
134 -6.708240 5 C s 138 -5.252840 5 C s
43 -4.718555 2 C s 107 3.518152 4 Si py
159 -3.283196 6 C s 304 -3.247882 17 H s
284 3.220702 15 H s 244 2.236514 11 H s
Vector 128 Occ=0.000000D+00 E= 6.240296D-01
MO Center= -1.1D-01, 4.8D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.667086 4 Si s 93 -11.222399 4 Si s
196 -10.018213 7 C s 72 7.590780 3 O s
39 -5.680514 2 C s 43 -4.357019 2 C s
73 3.317193 3 O px 163 3.313304 6 C s
134 3.201356 5 C s 199 -2.877580 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.504338D-01
MO Center= -2.7D-01, -3.6D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.424257 4 Si s 43 -20.371453 2 C s
167 -18.041273 6 C s 39 -16.489741 2 C s
138 -15.192802 5 C s 93 -14.841855 4 Si s
72 13.583680 3 O s 14 10.203962 1 C s
10 9.092216 1 C s 112 9.049214 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.522592D-01
MO Center= 4.8D-01, 4.4D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.029757 5 C s 167 -10.388260 6 C s
163 -7.399000 6 C s 134 6.743260 5 C s
274 -3.715037 14 H s 314 3.366812 18 H s
109 -3.012878 4 Si s 141 -2.971422 5 C pz
264 -2.955161 13 H s 169 -2.599217 6 C py
Vector 131 Occ=0.000000D+00 E= 6.609860D-01
MO Center= -3.8D-01, -1.8D-02, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.679773 2 C s 109 -20.286715 4 Si s
196 -17.913244 7 C s 138 13.706447 5 C s
39 13.356880 2 C s 167 12.158001 6 C s
112 -10.682860 4 Si pz 93 -9.493251 4 Si s
111 8.515175 4 Si py 10 8.287943 1 C s
Vector 132 Occ=0.000000D+00 E= 6.693078D-01
MO Center= -8.5D-01, -1.2D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.845607 4 Si s 14 -8.836768 1 C s
196 -5.982452 7 C s 39 3.215212 2 C s
138 -3.035318 5 C s 167 -3.019605 6 C s
93 -2.898668 4 Si s 163 2.535082 6 C s
134 2.509368 5 C s 224 2.437637 9 H s
Vector 133 Occ=0.000000D+00 E= 6.861767D-01
MO Center= 9.2D-01, 7.3D-02, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.473641 5 C s 167 -8.926658 6 C s
163 -3.769598 6 C s 134 3.750468 5 C s
169 -2.905654 6 C py 264 -2.918491 13 H s
141 -2.869342 5 C pz 294 2.801317 16 H s
325 2.121000 19 H s 335 -2.113803 20 H s
Vector 134 Occ=0.000000D+00 E= 7.047933D-01
MO Center= 8.4D-01, 3.7D-01, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.222295 4 Si s 14 -14.900383 1 C s
167 -8.013941 6 C s 44 -7.973781 2 C px
138 -7.873096 5 C s 196 7.729964 7 C s
112 6.932736 4 Si pz 111 -5.715111 4 Si py
108 4.840914 4 Si pz 107 -3.979100 4 Si py
Vector 135 Occ=0.000000D+00 E= 7.076495D-01
MO Center= 1.2D+00, -1.0D-02, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.386221 6 C s 138 -3.188527 5 C s
107 -2.190865 4 Si py 111 2.152369 4 Si py
108 -1.894627 4 Si pz 112 1.670017 4 Si pz
164 1.653005 6 C px 135 -1.578245 5 C px
304 -1.232059 17 H s 294 -1.214488 16 H s
Vector 136 Occ=0.000000D+00 E= 7.152680D-01
MO Center= 1.0D+00, 2.5D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.125080 4 Si s 196 -14.638287 7 C s
138 -12.448314 5 C s 167 -12.271090 6 C s
43 5.355834 2 C s 93 -3.954410 4 Si s
334 3.828955 20 H s 110 3.766526 4 Si px
324 3.778696 19 H s 274 3.554018 14 H s
Vector 137 Occ=0.000000D+00 E= 7.328703D-01
MO Center= -1.5D+00, -4.2D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.716126 2 C s 39 -17.391602 2 C s
14 -16.062213 1 C s 10 11.496879 1 C s
196 5.507957 7 C s 72 4.415911 3 O s
35 4.202212 2 C s 15 -3.819197 1 C px
40 3.730213 2 C px 109 -3.653999 4 Si s
Vector 138 Occ=0.000000D+00 E= 7.468324D-01
MO Center= -7.5D-02, 1.9D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.701909 2 C s 109 -10.639932 4 Si s
196 -9.608045 7 C s 14 -8.219529 1 C s
112 -8.212638 4 Si pz 111 6.806325 4 Si py
138 6.766872 5 C s 167 6.701418 6 C s
192 4.010298 7 C s 110 3.672560 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.649294D-01
MO Center= 3.3D-01, -3.2D-01, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.006684 6 C s 138 7.825383 5 C s
163 4.795106 6 C s 134 -4.745556 5 C s
159 -1.948810 6 C s 130 1.937385 5 C s
284 -1.780689 15 H s 304 1.770707 17 H s
314 1.378045 18 H s 274 -1.330127 14 H s
Vector 140 Occ=0.000000D+00 E= 7.761297D-01
MO Center= 6.4D-01, 2.6D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.874763 7 C s 72 12.820996 3 O s
93 -11.501493 4 Si s 10 9.062593 1 C s
39 -8.988678 2 C s 109 9.028256 4 Si s
106 6.549169 4 Si px 138 5.682895 5 C s
43 -5.419848 2 C s 110 -5.111110 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.780474D-01
MO Center= 9.1D-01, -1.7D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.501911 6 C s 138 8.828222 5 C s
111 -3.592619 4 Si py 112 -2.719442 4 Si pz
107 1.896734 4 Si py 314 1.902972 18 H s
304 1.758919 17 H s 274 -1.725428 14 H s
294 1.690934 16 H s 264 -1.600942 13 H s
Vector 142 Occ=0.000000D+00 E= 8.170407D-01
MO Center= -5.0D-01, 9.5D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.286470 4 Si s 167 11.641433 6 C s
14 10.587670 1 C s 196 -9.835249 7 C s
138 9.673054 5 C s 73 -9.523017 3 O px
109 -9.028773 4 Si s 43 -8.421127 2 C s
72 -7.294015 3 O s 10 -7.185393 1 C s
Vector 143 Occ=0.000000D+00 E= 8.208238D-01
MO Center= -1.3D+00, -5.2D-01, 6.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.302599 5 C s 167 -6.680856 6 C s
112 -2.502373 4 Si pz 264 -2.169614 13 H s
93 1.893336 4 Si s 294 1.836687 16 H s
111 -1.699560 4 Si py 284 -1.651667 15 H s
141 -1.582831 5 C pz 304 1.559347 17 H s
Vector 144 Occ=0.000000D+00 E= 8.539969D-01
MO Center= -6.5D-01, 8.5D-02, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.303905 2 C s 107 -2.843835 4 Si py
138 2.788685 5 C s 72 -2.016750 3 O s
43 1.923617 2 C s 108 -1.715508 4 Si pz
14 -1.481452 1 C s 10 -1.370233 1 C s
74 1.287414 3 O py 167 -1.118235 6 C s
Vector 145 Occ=0.000000D+00 E= 8.565373D-01
MO Center= 4.3D-01, 1.4D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.415043 2 C s 43 11.932918 2 C s
72 -10.689439 3 O s 14 -8.970612 1 C s
10 -6.273601 1 C s 35 -5.841657 2 C s
75 -4.638054 3 O pz 196 -3.926774 7 C s
74 3.576480 3 O py 167 3.469203 6 C s
Vector 146 Occ=0.000000D+00 E= 8.644830D-01
MO Center= 8.1D-01, -8.8D-02, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.406154 2 C s 72 -3.683213 3 O s
167 -3.265833 6 C s 14 -3.184042 1 C s
112 3.032389 4 Si pz 138 -2.843282 5 C s
108 -2.572970 4 Si pz 111 -2.572344 4 Si py
196 2.333177 7 C s 39 2.268656 2 C s
Vector 147 Occ=0.000000D+00 E= 8.690516D-01
MO Center= 3.6D-01, 8.8D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.686543 5 C s 112 -1.060060 4 Si pz
196 -0.747419 7 C s 329 0.567636 19 H px
108 0.547535 4 Si pz 339 -0.541349 20 H px
109 -0.497981 4 Si s 167 -0.481174 6 C s
350 -0.462062 21 H py 274 -0.450025 14 H s
Vector 148 Occ=0.000000D+00 E= 8.977546D-01
MO Center= 9.2D-01, -1.8D-01, 1.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.410455 5 C s 167 -2.105375 6 C s
112 -1.464695 4 Si pz 111 -1.142255 4 Si py
244 0.955177 11 H s 39 0.916704 2 C s
45 0.882346 2 C py 72 -0.870262 3 O s
245 0.826672 11 H s 106 -0.773266 4 Si px
Vector 149 Occ=0.000000D+00 E= 9.002174D-01
MO Center= 4.4D-01, 1.8D-01, 5.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.775146 2 C s 72 -4.296008 3 O s
106 -3.489768 4 Si px 14 -3.234070 1 C s
109 2.939481 4 Si s 196 -2.861643 7 C s
110 2.024259 4 Si px 111 1.792419 4 Si py
75 -1.691016 3 O pz 193 1.677917 7 C px
Vector 150 Occ=0.000000D+00 E= 9.206629D-01
MO Center= -6.6D-01, 1.2D-02, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.774942 4 Si py 108 3.225270 4 Si pz
134 -2.442361 5 C s 163 2.355501 6 C s
74 -1.574767 3 O py 45 1.387036 2 C py
75 -1.318209 3 O pz 138 -1.225470 5 C s
194 -1.189103 7 C py 167 1.149141 6 C s
Vector 151 Occ=0.000000D+00 E= 9.383851D-01
MO Center= 6.3D-01, -2.7D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.738883 2 C s 72 -9.467793 3 O s
109 -9.333492 4 Si s 93 7.377261 4 Si s
196 -6.389804 7 C s 138 5.341103 5 C s
167 5.357017 6 C s 192 -4.145457 7 C s
108 -3.972174 4 Si pz 44 3.557937 2 C px
Vector 152 Occ=0.000000D+00 E= 9.545002D-01
MO Center= -1.5D+00, -4.5D-01, 5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.101524 2 C s 93 5.265110 4 Si s
109 4.997321 4 Si s 43 4.851327 2 C s
138 -4.529348 5 C s 167 -4.398427 6 C s
14 -4.212590 1 C s 72 -3.808126 3 O s
10 -3.385130 1 C s 73 3.061256 3 O px
Vector 153 Occ=0.000000D+00 E= 1.023982D+00
MO Center= -8.4D-01, -8.1D-02, 8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.291565 4 Si s 43 -10.041054 2 C s
93 6.550266 4 Si s 72 4.850721 3 O s
39 -4.693610 2 C s 167 -3.915696 6 C s
138 -3.893404 5 C s 196 -3.637274 7 C s
68 -3.330107 3 O s 44 -2.698397 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027995D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.759243 5 C s 163 -2.649116 6 C s
45 1.509967 2 C py 167 1.380440 6 C s
223 1.377718 9 H s 233 -1.370508 10 H s
138 -1.248395 5 C s 46 1.205464 2 C pz
12 1.106891 1 C py 243 -1.100568 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047861D+00
MO Center= -9.4D-01, -5.2D-01, 6.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.841014 6 C s 134 3.659495 5 C s
41 -3.035778 2 C py 107 -2.686521 4 Si py
42 -2.403268 2 C pz 108 -2.025135 4 Si pz
254 1.580019 12 H s 244 -1.528421 11 H s
74 1.396980 3 O py 12 1.278708 1 C py
Vector 156 Occ=0.000000D+00 E= 1.055889D+00
MO Center= 1.6D-01, -2.0D-02, 2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.379346 2 C s 72 -5.111827 3 O s
192 -5.033684 7 C s 134 3.263793 5 C s
43 3.201490 2 C s 163 3.214728 6 C s
109 -3.168517 4 Si s 108 -2.918736 4 Si pz
107 2.289291 4 Si py 68 -2.089075 3 O s
Vector 157 Occ=0.000000D+00 E= 1.078164D+00
MO Center= 5.2D-01, -7.2D-02, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.102768 5 C s 167 -2.970491 6 C s
107 -2.518161 4 Si py 163 -2.402976 6 C s
134 2.214378 5 C s 108 -2.079874 4 Si pz
273 -1.367718 14 H s 313 1.337266 18 H s
12 -1.322287 1 C py 140 -1.317610 5 C py
Vector 158 Occ=0.000000D+00 E= 1.090185D+00
MO Center= -1.0D+00, -7.3D-02, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.196455 4 Si s 93 5.164341 4 Si s
39 4.669441 2 C s 196 -4.182253 7 C s
68 -3.946111 3 O s 192 3.282616 7 C s
108 3.023411 4 Si pz 110 2.999749 4 Si px
107 -2.460217 4 Si py 112 -2.283552 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.096858D+00
MO Center= 7.3D-01, 2.0D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.885805 6 C pz 167 1.839516 6 C s
136 1.785617 5 C py 194 -1.765465 7 C py
323 1.674285 19 H s 325 -1.647123 19 H s
138 -1.625883 5 C s 333 -1.624225 20 H s
335 1.629404 20 H s 198 1.576636 7 C py
Vector 160 Occ=0.000000D+00 E= 1.100807D+00
MO Center= -1.0D-01, -1.8D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.738606 4 Si s 109 5.309694 4 Si s
72 3.479680 3 O s 196 -3.316284 7 C s
106 3.225174 4 Si px 138 -2.877717 5 C s
167 -2.868170 6 C s 122 -2.208253 4 Si dyy
124 -2.131346 4 Si dzz 119 -2.003897 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.108179D+00
MO Center= 5.4D-01, -6.4D-02, 6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.597997 1 C s 43 -7.802567 2 C s
109 4.553055 4 Si s 72 4.041884 3 O s
68 -3.235229 3 O s 44 2.802168 2 C px
108 -2.331114 4 Si pz 138 -2.337584 5 C s
167 -2.148065 6 C s 15 2.068919 1 C px
Vector 162 Occ=0.000000D+00 E= 1.114948D+00
MO Center= -4.0D-01, -4.8D-03, 1.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.664776 4 Si s 93 5.054070 4 Si s
110 4.913030 4 Si px 196 -4.552201 7 C s
72 -4.105423 3 O s 39 3.629703 2 C s
106 -2.482664 4 Si px 14 2.391412 1 C s
167 -2.369591 6 C s 10 -2.329122 1 C s
Vector 163 Occ=0.000000D+00 E= 1.120959D+00
MO Center= 1.1D+00, 5.6D-01, -6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.183820 5 C s 163 -2.125449 6 C s
194 -1.410595 7 C py 195 -1.163661 7 C pz
130 -0.963527 5 C s 159 0.952302 6 C s
167 0.869141 6 C s 138 -0.837003 5 C s
182 0.810763 6 C dzz 153 -0.797766 5 C dzz
Vector 164 Occ=0.000000D+00 E= 1.136038D+00
MO Center= -1.7D-01, 1.4D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.755391 4 Si s 93 4.762827 4 Si s
43 -2.965713 2 C s 106 -2.916039 4 Si px
134 2.842153 5 C s 138 -2.855276 5 C s
163 2.812958 6 C s 167 -2.823464 6 C s
110 2.268927 4 Si px 39 -2.203767 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142302D+00
MO Center= -5.5D-01, -3.5D-01, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.720998 6 C px 135 -1.708175 5 C px
12 1.665443 1 C py 45 1.535020 2 C py
13 1.413180 1 C pz 305 1.251465 17 H s
46 1.244105 2 C pz 285 -1.195852 15 H s
245 1.116087 11 H s 255 -1.113573 12 H s
Vector 166 Occ=0.000000D+00 E= 1.150377D+00
MO Center= -1.1D-01, -2.1D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.880028 2 C s 72 -6.932106 3 O s
109 -6.124626 4 Si s 43 4.949494 2 C s
192 -4.842794 7 C s 35 -3.921093 2 C s
167 3.829047 6 C s 138 3.769520 5 C s
40 3.353481 2 C px 42 -3.183016 2 C pz
Vector 167 Occ=0.000000D+00 E= 1.163797D+00
MO Center= -1.3D+00, -4.9D-01, 5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.378775 1 C py 13 1.912437 1 C pz
138 1.673479 5 C s 167 -1.638977 6 C s
104 1.391313 4 Si py 54 1.228940 2 C dxy
223 1.232202 9 H s 233 -1.233835 10 H s
41 -1.186260 2 C py 105 1.163831 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.167387D+00
MO Center= 1.0D+00, 3.5D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.189417 5 C s 163 -1.919221 6 C s
107 -1.394891 4 Si py 138 1.348835 5 C s
108 -1.233867 4 Si pz 324 1.231544 19 H s
334 -1.215152 20 H s 167 -1.124752 6 C s
151 -1.012036 5 C dyy 135 0.987465 5 C px
Vector 169 Occ=0.000000D+00 E= 1.170625D+00
MO Center= 7.9D-02, 2.0D-01, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.055336 4 Si s 109 4.035385 4 Si s
43 3.543234 2 C s 68 2.958646 3 O s
10 2.931669 1 C s 72 -2.371436 3 O s
112 -2.017952 4 Si pz 196 -1.730759 7 C s
111 1.589648 4 Si py 92 -1.444301 4 Si s
Vector 170 Occ=0.000000D+00 E= 1.180933D+00
MO Center= -4.4D-01, -3.3D-02, 6.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.651882 4 Si s 109 13.466459 4 Si s
14 -11.406232 1 C s 72 -9.968092 3 O s
43 5.912481 2 C s 68 5.912183 3 O s
73 -5.394037 3 O px 39 -5.283906 2 C s
44 -5.258617 2 C px 106 -4.112836 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.191236D+00
MO Center= 9.6D-01, -2.7D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.500761 5 C s 163 -5.357477 6 C s
111 2.848454 4 Si py 137 -2.653124 5 C pz
165 -2.659034 6 C py 112 2.282748 4 Si pz
104 -2.219146 4 Si py 105 -1.913305 4 Si pz
107 -1.673649 4 Si py 152 1.665872 5 C dyz
Vector 172 Occ=0.000000D+00 E= 1.201139D+00
MO Center= 6.0D-01, 3.4D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.733530 3 O s 39 -7.884118 2 C s
93 -7.760073 4 Si s 43 -4.570418 2 C s
196 3.695600 7 C s 109 -3.446962 4 Si s
112 3.044751 4 Si pz 111 -2.462873 4 Si py
35 2.317593 2 C s 42 2.018402 2 C pz
Vector 173 Occ=0.000000D+00 E= 1.211574D+00
MO Center= 7.6D-01, -1.7D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.500807 6 C s 163 2.355100 6 C s
138 2.335539 5 C s 134 -1.936996 5 C s
93 1.632318 4 Si s 314 1.434883 18 H s
274 -1.370240 14 H s 112 -1.309932 4 Si pz
168 1.190660 6 C px 165 1.154738 6 C py
Vector 174 Occ=0.000000D+00 E= 1.213703D+00
MO Center= 6.8D-01, 6.7D-01, -8.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.100073 4 Si s 72 -8.472605 3 O s
106 -5.330358 4 Si px 73 -4.362468 3 O px
112 -3.558781 4 Si pz 110 3.265809 4 Si px
111 3.281260 4 Si py 109 3.037793 4 Si s
196 -2.862818 7 C s 192 2.453281 7 C s
Vector 175 Occ=0.000000D+00 E= 1.230499D+00
MO Center= 4.3D-01, -1.8D-01, 9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.105554 5 C s 163 -2.955722 6 C s
107 -2.189756 4 Si py 108 -1.420427 4 Si pz
167 -1.367395 6 C s 109 1.244059 4 Si s
164 -1.240699 6 C px 178 1.145680 6 C dxy
150 1.076471 5 C dxz 74 1.037893 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237258D+00
MO Center= 7.2D-01, -1.2D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.279642 4 Si s 14 -6.075808 1 C s
93 6.031845 4 Si s 72 -5.859288 3 O s
43 5.488602 2 C s 39 5.224285 2 C s
10 -3.439527 1 C s 138 -2.407225 5 C s
92 -2.319336 4 Si s 112 2.268528 4 Si pz
Vector 177 Occ=0.000000D+00 E= 1.249206D+00
MO Center= -1.3D+00, -4.7D-01, 5.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.488805 1 C s 43 -7.763032 2 C s
10 7.195662 1 C s 68 6.543320 3 O s
39 -4.858088 2 C s 192 3.486502 7 C s
109 3.231945 4 Si s 11 2.536179 1 C px
93 2.383564 4 Si s 44 2.369466 2 C px
Vector 178 Occ=0.000000D+00 E= 1.263478D+00
MO Center= -3.7D-01, -8.5D-02, 9.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.050578 4 Si py 134 2.725499 5 C s
163 -2.631603 6 C s 112 2.399121 4 Si pz
275 -1.320673 14 H s 315 1.303493 18 H s
70 1.206911 3 O py 107 -1.055323 4 Si py
71 1.027024 3 O pz 74 -1.023681 3 O py
Vector 179 Occ=0.000000D+00 E= 1.265297D+00
MO Center= -1.2D-01, 2.7D-01, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.795908 2 C s 14 -7.716340 1 C s
39 4.170739 2 C s 44 -3.838490 2 C px
167 -3.262544 6 C s 138 -3.219841 5 C s
72 -2.835516 3 O s 192 2.769790 7 C s
73 2.309208 3 O px 196 2.256442 7 C s
Vector 180 Occ=0.000000D+00 E= 1.298342D+00
MO Center= -2.3D-01, -1.3D-01, 8.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.426786 2 C s 196 -6.518994 7 C s
39 6.026384 2 C s 72 -6.053409 3 O s
10 -5.448440 1 C s 14 -4.475603 1 C s
134 4.116189 5 C s 109 -3.873623 4 Si s
163 3.581537 6 C s 93 2.717890 4 Si s
Vector 181 Occ=0.000000D+00 E= 1.304085D+00
MO Center= -2.2D-01, -3.0D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.470466 6 C s 134 6.089506 5 C s
165 -3.606627 6 C py 104 -3.499085 4 Si py
137 -3.340517 5 C pz 255 2.943192 12 H s
105 -2.928298 4 Si pz 245 -2.812087 11 H s
265 -2.327050 13 H s 295 2.188019 16 H s
Vector 182 Occ=0.000000D+00 E= 1.315639D+00
MO Center= 8.3D-01, 6.6D-01, -8.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.594906 7 C s 163 -7.188396 6 C s
134 -6.815682 5 C s 72 5.289210 3 O s
112 -5.113525 4 Si pz 195 4.975481 7 C pz
105 4.924088 4 Si pz 111 4.217050 4 Si py
123 4.177571 4 Si dyz 104 -4.130856 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.336795D+00
MO Center= 3.4D-02, -1.7D-01, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.650705 5 C s 163 -4.403033 6 C s
165 -2.217120 6 C py 137 -2.136685 5 C pz
104 -2.101143 4 Si py 105 -1.776739 4 Si pz
178 1.518078 6 C dxy 150 1.492447 5 C dxz
138 1.456894 5 C s 130 -1.363893 5 C s
Vector 184 Occ=0.000000D+00 E= 1.345469D+00
MO Center= -1.6D+00, -1.9D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.880951 4 Si s 10 -5.912786 1 C s
109 5.583233 4 Si s 167 -4.144607 6 C s
14 -4.100738 1 C s 138 -4.076833 5 C s
11 -3.854204 1 C px 73 -3.168072 3 O px
72 -3.084871 3 O s 43 2.431020 2 C s
Vector 185 Occ=0.000000D+00 E= 1.365521D+00
MO Center= -1.0D+00, -6.0D-02, 2.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.272467 4 Si s 10 6.940217 1 C s
93 5.762904 4 Si s 39 -4.751553 2 C s
192 -4.751334 7 C s 14 -4.554575 1 C s
40 4.023155 2 C px 138 -3.342457 5 C s
167 -2.939313 6 C s 44 -2.739758 2 C px
Vector 186 Occ=0.000000D+00 E= 1.370247D+00
MO Center= 9.9D-01, -8.9D-02, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.692512 6 C s 134 4.598625 5 C s
167 -2.973469 6 C s 138 2.654553 5 C s
107 -2.169005 4 Si py 108 -1.905780 4 Si pz
137 -1.833655 5 C pz 165 -1.487311 6 C py
179 1.469789 6 C dxz 149 1.351434 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.399098D+00
MO Center= -1.7D-01, -1.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.799003 4 Si s 39 8.245047 2 C s
72 -6.227215 3 O s 40 -3.926327 2 C px
163 -3.189361 6 C s 134 -2.918389 5 C s
68 2.891260 3 O s 24 -2.705110 1 C dxx
196 2.550477 7 C s 6 -2.357920 1 C s
Vector 188 Occ=0.000000D+00 E= 1.402820D+00
MO Center= -4.7D-01, -1.4D-01, 2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.562077 5 C s 167 -3.153624 6 C s
163 -2.146426 6 C s 134 1.876091 5 C s
244 1.767319 11 H s 254 -1.750809 12 H s
136 -1.646260 5 C py 166 -1.480958 6 C pz
207 1.461115 7 C dxy 25 -1.205051 1 C dxy
Vector 189 Occ=0.000000D+00 E= 1.405859D+00
MO Center= -1.3D-01, 1.2D-02, -5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.845573 4 Si s 10 7.392444 1 C s
109 -7.339659 4 Si s 192 -7.066191 7 C s
72 -7.011818 3 O s 39 4.663505 2 C s
167 3.679610 6 C s 6 -3.546080 1 C s
134 -3.121420 5 C s 138 3.131532 5 C s
Vector 190 Occ=0.000000D+00 E= 1.413243D+00
MO Center= 3.6D-01, 1.9D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 19.433371 4 Si s 10 -7.447393 1 C s
72 -6.486021 3 O s 134 -6.462754 5 C s
163 -6.370620 6 C s 192 -6.095081 7 C s
109 -4.213563 4 Si s 6 3.963040 1 C s
73 -3.641265 3 O px 14 -3.452350 1 C s
Vector 191 Occ=0.000000D+00 E= 1.422758D+00
MO Center= 3.7D-01, 3.4D-01, -3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.052672 5 C s 167 -4.920115 6 C s
163 -3.764975 6 C s 134 3.723022 5 C s
107 -3.092837 4 Si py 108 -2.563564 4 Si pz
136 -1.858084 5 C py 333 -1.811775 20 H s
207 1.796852 7 C dxy 323 1.745222 19 H s
Vector 192 Occ=0.000000D+00 E= 1.433966D+00
MO Center= 4.3D-01, 3.0D-02, -5.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.163859 5 C s 163 -3.753300 6 C s
138 2.479865 5 C s 167 -2.055792 6 C s
130 -1.675175 5 C s 151 -1.641841 5 C dyy
159 1.545205 6 C s 182 1.509197 6 C dzz
304 1.463591 17 H s 136 -1.421788 5 C py
Vector 193 Occ=0.000000D+00 E= 1.435906D+00
MO Center= 5.3D-01, 6.3D-02, -3.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.161815 4 Si s 167 -4.427616 6 C s
138 -4.097150 5 C s 43 -3.001288 2 C s
72 2.779013 3 O s 163 -2.742259 6 C s
106 2.687920 4 Si px 10 -2.634860 1 C s
274 2.248193 14 H s 134 -2.197699 5 C s
Vector 194 Occ=0.000000D+00 E= 1.436322D+00
MO Center= 6.8D-01, -8.5D-02, 8.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.518859 7 C s 93 -4.085083 4 Si s
192 4.030631 7 C s 109 3.845079 4 Si s
43 -3.407846 2 C s 138 -3.079482 5 C s
112 2.797024 4 Si pz 167 -2.638212 6 C s
111 -2.200155 4 Si py 179 -2.024338 6 C dxz
Vector 195 Occ=0.000000D+00 E= 1.451120D+00
MO Center= 4.3D-01, 2.7D-01, -4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -2.188073 19 H s 167 2.109000 6 C s
194 2.106882 7 C py 293 2.011214 16 H s
333 1.972438 20 H s 324 -1.858913 19 H s
334 1.811321 20 H s 195 1.730514 7 C pz
263 -1.715784 13 H s 138 -1.676656 5 C s
Vector 196 Occ=0.000000D+00 E= 1.452262D+00
MO Center= 8.5D-01, 1.6D-02, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.168692 4 Si s 39 -4.078656 2 C s
196 3.673504 7 C s 43 3.227988 2 C s
138 -2.769443 5 C s 167 -2.547450 6 C s
72 -2.400968 3 O s 193 2.276055 7 C px
134 -2.194016 5 C s 344 -2.063076 21 H s
Vector 197 Occ=0.000000D+00 E= 1.463006D+00
MO Center= -1.8D+00, -3.9D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.159851 10 H s 223 3.088105 9 H s
12 1.985115 1 C py 27 1.839741 1 C dyy
243 1.794839 11 H s 253 -1.786280 12 H s
29 -1.769827 1 C dzz 41 1.761790 2 C py
166 1.628165 6 C pz 240 1.626960 10 H py
Vector 198 Occ=0.000000D+00 E= 1.466562D+00
MO Center= -8.1D-01, -6.7D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938163 1 C s 39 -4.012301 2 C s
43 -3.629814 2 C s 192 3.091327 7 C s
167 2.795655 6 C s 6 -2.236719 1 C s
27 -2.246071 1 C dyy 164 -1.966118 6 C px
29 -1.948584 1 C dzz 223 1.949216 9 H s
Vector 199 Occ=0.000000D+00 E= 1.467093D+00
MO Center= 2.2D-02, -1.4D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.324292 1 C s 39 -3.232906 2 C s
43 -2.650251 2 C s 138 2.562007 5 C s
135 -2.383187 5 C px 192 2.283484 7 C s
283 2.277467 15 H s 163 -1.829070 6 C s
303 -1.781296 17 H s 164 1.767629 6 C px
Vector 200 Occ=0.000000D+00 E= 1.480514D+00
MO Center= 2.8D-03, -1.9D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.336392 2 C py 243 2.301610 11 H s
253 -2.235796 12 H s 104 1.997429 4 Si py
42 1.895157 2 C pz 244 1.742252 11 H s
105 1.596330 4 Si pz 254 -1.577412 12 H s
120 1.440679 4 Si dxy 137 1.446901 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.484904D+00
MO Center= -9.9D-01, -3.2D-01, 4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.182797 2 C s 134 3.900648 5 C s
163 3.674310 6 C s 196 -3.572852 7 C s
109 3.371267 4 Si s 40 2.954217 2 C px
39 -2.501387 2 C s 130 -1.996470 5 C s
57 -1.830092 2 C dyz 159 -1.825672 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514621D+00
MO Center= -6.1D-01, -2.3D-01, 6.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.970151 4 Si s 39 9.200753 2 C s
43 7.928437 2 C s 134 -6.556370 5 C s
163 5.640747 6 C s 93 -4.300839 4 Si s
192 3.996818 7 C s 167 3.258386 6 C s
254 -2.802742 12 H s 112 -2.650269 4 Si pz
Vector 203 Occ=0.000000D+00 E= 1.515159D+00
MO Center= 1.3D-01, -4.2D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.157769 6 C s 134 -9.181480 5 C s
109 6.415241 4 Si s 39 -5.942859 2 C s
43 -5.444292 2 C s 138 -3.124723 5 C s
159 -2.988039 6 C s 177 -2.904938 6 C dxx
130 2.808363 5 C s 151 2.406868 5 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525452D+00
MO Center= 5.8D-01, 2.3D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.704345 4 Si s 72 -10.981971 3 O s
192 -6.013080 7 C s 106 -5.202945 4 Si px
43 5.065194 2 C s 14 -4.526585 1 C s
109 4.273854 4 Si s 73 -3.701676 3 O px
6 -2.844639 1 C s 39 2.690679 2 C s
Vector 205 Occ=0.000000D+00 E= 1.543635D+00
MO Center= 1.9D-01, -7.4D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.578333 2 C s 109 -9.259661 4 Si s
134 -7.280117 5 C s 163 -6.731759 6 C s
10 6.536962 1 C s 93 4.585806 4 Si s
112 -4.453352 4 Si pz 14 -3.931700 1 C s
111 3.594193 4 Si py 72 -3.140321 3 O s
Vector 206 Occ=0.000000D+00 E= 1.562104D+00
MO Center= -1.0D+00, -2.4D-01, 2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.770036 4 Si s 39 -16.453404 2 C s
192 13.011072 7 C s 43 -12.258173 2 C s
93 -11.060035 4 Si s 72 9.699571 3 O s
167 -9.516945 6 C s 14 9.399360 1 C s
138 -9.413670 5 C s 10 8.533905 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584355D+00
MO Center= -6.2D-01, -2.1D-01, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.089071 6 C s 134 2.811738 5 C s
243 2.488483 11 H s 253 -2.439132 12 H s
25 2.277902 1 C dxy 138 2.228769 5 C s
54 2.168327 2 C dxy 167 -1.979058 6 C s
26 1.744685 1 C dxz 41 1.729695 2 C py
Vector 208 Occ=0.000000D+00 E= 1.588934D+00
MO Center= 1.9D-01, 5.3D-01, -6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.825736 7 C s 109 14.854933 4 Si s
188 -5.655097 7 C s 167 -4.578091 6 C s
138 -4.519413 5 C s 211 -4.537828 7 C dzz
206 -4.444179 7 C dxx 209 -4.427625 7 C dyy
93 -3.704773 4 Si s 43 -3.151553 2 C s
Vector 209 Occ=0.000000D+00 E= 1.594387D+00
MO Center= 1.7D-01, -1.4D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.565490 4 Si s 93 -17.472623 4 Si s
134 14.683347 5 C s 163 14.577182 6 C s
72 6.305200 3 O s 10 6.018256 1 C s
130 -5.932259 5 C s 138 -5.903879 5 C s
167 -5.931202 6 C s 159 -5.889849 6 C s
Vector 210 Occ=0.000000D+00 E= 1.617417D+00
MO Center= -2.0D+00, -3.0D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.863677 4 Si s 39 -6.425091 2 C s
14 -6.119919 1 C s 10 -5.996870 1 C s
43 -5.913779 2 C s 196 -4.027287 7 C s
163 -3.461601 6 C s 134 -3.394853 5 C s
254 3.386049 12 H s 244 3.349286 11 H s
Vector 211 Occ=0.000000D+00 E= 1.623921D+00
MO Center= 2.5D-01, 2.2D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.308833 7 C s 39 -11.449271 2 C s
163 -7.418662 6 C s 134 -7.309807 5 C s
112 6.735667 4 Si pz 93 6.293239 4 Si s
167 -5.975337 6 C s 138 -5.903192 5 C s
111 -5.528910 4 Si py 14 -4.509958 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633463D+00
MO Center= 1.0D+00, -2.6D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.346891 5 C s 167 -9.034376 6 C s
134 4.824658 5 C s 163 -4.680838 6 C s
284 -2.812581 15 H s 304 2.772269 17 H s
264 -2.722635 13 H s 294 2.657795 16 H s
274 -2.565919 14 H s 314 2.503260 18 H s
Vector 213 Occ=0.000000D+00 E= 1.654748D+00
MO Center= 1.4D-01, -4.4D-01, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.349410 2 C s 109 13.245602 4 Si s
167 -9.066076 6 C s 138 -8.830149 5 C s
10 -7.742540 1 C s 35 -7.715449 2 C s
56 -5.265065 2 C dyy 58 -5.022080 2 C dzz
72 -4.585997 3 O s 53 -4.525657 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.682267D+00
MO Center= -3.1D-01, -1.9D-01, 2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.474837 2 C s 93 14.186286 4 Si s
72 -9.527422 3 O s 10 -8.488067 1 C s
35 -7.033595 2 C s 138 6.208418 5 C s
167 5.607103 6 C s 134 -5.225028 5 C s
56 -4.623031 2 C dyy 58 -4.581490 2 C dzz
Vector 215 Occ=0.000000D+00 E= 1.689014D+00
MO Center= 4.8D-01, 4.5D-01, -7.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.187018 7 C s 93 7.687077 4 Si s
72 -6.513055 3 O s 167 -5.730169 6 C s
188 5.547545 7 C s 14 -5.242428 1 C s
39 5.226312 2 C s 163 3.902866 6 C s
111 -3.790505 4 Si py 192 -3.761589 7 C s
Vector 216 Occ=0.000000D+00 E= 1.689845D+00
MO Center= 9.9D-01, 4.7D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.875986 5 C s 163 -7.425941 6 C s
138 -6.773623 5 C s 130 -6.468582 5 C s
159 6.096790 6 C s 167 5.324074 6 C s
153 -4.462609 5 C dzz 148 -4.082716 5 C dxx
151 -4.022631 5 C dyy 177 3.840615 6 C dxx
Vector 217 Occ=0.000000D+00 E= 1.734999D+00
MO Center= 4.3D-01, 8.3D-02, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.210644 4 Si s 72 -6.289667 3 O s
68 5.834057 3 O s 39 -5.748654 2 C s
106 -5.089280 4 Si px 192 4.785899 7 C s
73 -4.222875 3 O px 103 4.165899 4 Si px
138 3.424665 5 C s 167 3.116996 6 C s
Vector 218 Occ=0.000000D+00 E= 1.764382D+00
MO Center= -3.4D-01, 3.8D-02, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.172179 1 C s 39 6.720581 2 C s
192 -6.407783 7 C s 93 6.367266 4 Si s
10 -5.606705 1 C s 72 -5.432478 3 O s
109 -5.043340 4 Si s 43 -4.999892 2 C s
44 4.539042 2 C px 188 3.617308 7 C s
Vector 219 Occ=0.000000D+00 E= 1.889024D+00
MO Center= 4.9D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.293508 4 Si s 68 -8.034077 3 O s
39 7.848044 2 C s 103 -6.489967 4 Si px
72 -6.012681 3 O s 10 -3.830837 1 C s
69 -3.821657 3 O px 192 -3.062421 7 C s
119 2.818093 4 Si dxx 188 2.799899 7 C s
Vector 220 Occ=0.000000D+00 E= 1.895664D+00
MO Center= -8.2D-02, 3.6D-03, -6.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.305691 5 C s 163 -5.198373 6 C s
130 -2.306049 5 C s 159 2.236297 6 C s
148 -1.878490 5 C dxx 177 1.873835 6 C dxx
151 -1.659504 5 C dyy 182 1.645813 6 C dzz
153 -1.609957 5 C dzz 180 1.506165 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.975161D+00
MO Center= -3.7D-01, 3.8D-02, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.398146 4 Si s 196 3.806276 7 C s
134 -3.650205 5 C s 163 -3.542066 6 C s
39 -3.071829 2 C s 73 -2.741552 3 O px
14 -2.447969 1 C s 44 -2.124180 2 C px
72 -2.063584 3 O s 123 1.799049 4 Si dyz
Vector 222 Occ=0.000000D+00 E= 1.993318D+00
MO Center= 5.1D-01, 1.1D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.323579 6 C s 134 3.274275 5 C s
104 -2.037535 4 Si py 120 -1.865982 4 Si dxy
105 -1.643824 4 Si pz 121 -1.422949 4 Si dxz
138 1.237899 5 C s 167 -1.194120 6 C s
124 -1.089384 4 Si dzz 114 1.078020 4 Si dxy
Vector 223 Occ=0.000000D+00 E= 2.080635D+00
MO Center= 1.3D-01, 2.4D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.237360 2 C s 14 -4.997038 1 C s
93 -4.984063 4 Si s 68 -3.572756 3 O s
123 3.271487 4 Si dyz 109 3.027186 4 Si s
10 2.455374 1 C s 40 2.240249 2 C px
138 -2.142235 5 C s 167 -2.131259 6 C s
Vector 224 Occ=0.000000D+00 E= 2.113996D+00
MO Center= -2.4D-01, 2.9D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.240803 4 Si dxy 121 1.793874 4 Si dxz
54 1.231037 2 C dxy 130 -1.131260 5 C s
293 -1.112784 16 H s 159 1.099811 6 C s
263 1.103396 13 H s 56 1.075505 2 C dyy
153 -1.050094 5 C dzz 55 1.015737 2 C dxz
Vector 225 Occ=0.000000D+00 E= 2.151115D+00
MO Center= 5.7D-01, 6.2D-02, -6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.827215 4 Si s 121 -3.151902 4 Si dxz
120 2.539275 4 Si dxy 14 1.836879 1 C s
72 -1.686062 3 O s 68 -1.510814 3 O s
115 1.455559 4 Si dxz 181 1.351923 6 C dyz
273 -1.302467 14 H s 313 -1.300442 18 H s
Vector 226 Occ=0.000000D+00 E= 2.184230D+00
MO Center= 9.7D-02, 2.5D-02, -2.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.667113 4 Si dyy 124 -1.633185 4 Si dzz
120 1.538801 4 Si dxy 121 1.416185 4 Si dxz
70 1.114776 3 O py 177 -1.076906 6 C dxx
148 1.064682 5 C dxx 283 -1.011195 15 H s
303 0.996966 17 H s 71 0.925945 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.305559D+00
MO Center= -7.2D-01, -1.5D-02, -2.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.145052 3 O s 39 -4.495009 2 C s
43 -4.187037 2 C s 196 2.331630 7 C s
40 -1.995171 2 C px 42 1.828836 2 C pz
14 1.728553 1 C s 93 1.680840 4 Si s
41 -1.515728 2 C py 64 -1.522964 3 O s
Vector 228 Occ=0.000000D+00 E= 2.519461D+00
MO Center= -3.7D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.801938 4 Si s 72 6.395590 3 O s
109 6.201830 4 Si s 39 -4.109127 2 C s
43 -3.783039 2 C s 92 3.673102 4 Si s
68 -3.624421 3 O s 69 -3.202187 3 O px
73 2.550294 3 O px 138 -2.394472 5 C s
Vector 229 Occ=0.000000D+00 E= 2.609913D+00
MO Center= -2.0D+00, -5.5D-01, 6.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.669478 5 C s 167 -3.649618 6 C s
243 -2.420038 11 H s 253 2.427153 12 H s
223 2.226809 9 H s 233 -2.226671 10 H s
111 -1.907417 4 Si py 41 -1.837526 2 C py
12 1.624849 1 C py 112 -1.523678 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.619321D+00
MO Center= 1.0D+00, 7.9D-02, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.675034 5 C s 167 -2.394292 6 C s
303 1.887516 17 H s 283 -1.818645 15 H s
107 -1.738471 4 Si py 108 -1.360585 4 Si pz
333 1.318869 20 H s 168 1.283586 6 C px
323 -1.283596 19 H s 139 -1.254271 5 C px
Vector 231 Occ=0.000000D+00 E= 2.640329D+00
MO Center= 8.2D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.396999 2 C s 109 -11.292577 4 Si s
14 -6.592652 1 C s 167 5.194495 6 C s
39 5.077935 2 C s 138 4.996127 5 C s
112 -4.241556 4 Si pz 196 -4.189669 7 C s
72 -3.507050 3 O s 111 3.509753 4 Si py
Vector 232 Occ=0.000000D+00 E= 2.766563D+00
MO Center= -8.4D-02, -1.9D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.040743 4 Si s 39 6.176156 2 C s
72 -5.334481 3 O s 92 5.179646 4 Si s
109 4.362992 4 Si s 119 -3.983151 4 Si dxx
124 -3.813578 4 Si dzz 196 -3.708136 7 C s
122 -3.667117 4 Si dyy 192 -3.462382 7 C s
Vector 233 Occ=0.000000D+00 E= 2.785004D+00
MO Center= -7.6D-01, -2.6D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.982351 4 Si s 92 3.514891 4 Si s
134 -3.510215 5 C s 163 -3.508933 6 C s
213 -3.479938 8 H s 72 -3.425939 3 O s
73 -3.160773 3 O px 122 -3.114821 4 Si dyy
124 -2.990996 4 Si dzz 39 -2.600226 2 C s
Vector 234 Occ=0.000000D+00 E= 2.823753D+00
MO Center= 1.2D+00, 4.1D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.575250 14 H s 313 -2.574600 18 H s
163 -1.918820 6 C s 333 -1.928073 20 H s
323 1.893821 19 H s 134 1.863069 5 C s
130 -1.750844 5 C s 159 1.729248 6 C s
135 1.453467 5 C px 138 1.393449 5 C s
Vector 235 Occ=0.000000D+00 E= 2.833458D+00
MO Center= 6.9D-01, 2.6D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.404141 2 C s 43 4.005782 2 C s
343 -3.083240 21 H s 213 2.427723 8 H s
293 -2.318095 16 H s 193 2.284302 7 C px
263 -2.194706 13 H s 73 2.005999 3 O px
72 -1.930263 3 O s 167 -1.803016 6 C s
Vector 236 Occ=0.000000D+00 E= 2.837104D+00
MO Center= 3.4D-01, 1.9D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -2.016985 20 H s 323 1.930047 19 H s
263 1.846290 13 H s 293 -1.667465 16 H s
273 -1.636752 14 H s 313 1.624944 18 H s
265 -1.612535 13 H s 295 1.595883 16 H s
166 1.584392 6 C pz 136 1.555647 5 C py
Vector 237 Occ=0.000000D+00 E= 2.853221D+00
MO Center= 1.9D+00, -1.0D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.009434 4 Si s 72 -3.730130 3 O s
283 2.927996 15 H s 303 2.934079 17 H s
39 2.790939 2 C s 68 2.653007 3 O s
103 2.346633 4 Si px 119 -2.128172 4 Si dxx
73 -1.775479 3 O px 343 1.777434 21 H s
Vector 238 Occ=0.000000D+00 E= 2.873059D+00
MO Center= -2.4D-01, -3.4D-02, 2.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.254653 4 Si s 43 8.450467 2 C s
109 -8.092748 4 Si s 14 -7.638207 1 C s
72 -4.235420 3 O s 130 2.673816 5 C s
159 2.654902 6 C s 134 -2.477529 5 C s
163 -2.447496 6 C s 293 -2.340061 16 H s
Vector 239 Occ=0.000000D+00 E= 2.885047D+00
MO Center= -1.1D+00, -5.4D-01, 6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.409625 11 H s 253 -2.383144 12 H s
233 -1.708946 10 H s 223 1.634193 9 H s
41 1.416699 2 C py 313 -1.383354 18 H s
245 -1.362635 11 H s 255 1.341172 12 H s
273 1.257840 14 H s 45 -1.205860 2 C py
Vector 240 Occ=0.000000D+00 E= 2.935872D+00
MO Center= -1.6D+00, -1.2D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.195888 4 Si s 14 6.800990 1 C s
43 -5.763298 2 C s 223 3.097683 9 H s
233 3.092423 10 H s 73 -2.821796 3 O px
10 -2.513138 1 C s 72 -2.421851 3 O s
35 2.296028 2 C s 39 -1.952813 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971968D+00
MO Center= -1.8D+00, -7.6D-01, 8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.780111 4 Si s 43 5.375371 2 C s
112 -3.871437 4 Si pz 111 3.167763 4 Si py
44 2.802052 2 C px 243 2.794354 11 H s
253 2.784611 12 H s 14 2.294096 1 C s
167 1.939232 6 C s 138 1.908809 5 C s
Vector 242 Occ=0.000000D+00 E= 3.086866D+00
MO Center= -1.6D+00, -3.3D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.442581 4 Si s 72 -7.345046 3 O s
68 6.375621 3 O s 43 6.215487 2 C s
10 -3.803095 1 C s 14 -3.536593 1 C s
106 -2.062595 4 Si px 223 2.008477 9 H s
233 2.007099 10 H s 243 1.719160 11 H s
Vector 243 Occ=0.000000D+00 E= 3.120659D+00
MO Center= 1.4D+00, -6.5D-02, 2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.936472 6 C s 138 -3.552633 5 C s
163 -3.135580 6 C s 134 2.949200 5 C s
104 -2.472113 4 Si py 313 2.275407 18 H s
273 -2.140002 14 H s 293 2.125590 16 H s
263 -1.907123 13 H s 105 -1.781931 4 Si pz
Vector 244 Occ=0.000000D+00 E= 3.127251D+00
MO Center= 1.2D+00, 5.8D-01, -5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.699914 7 C s 138 -3.102231 5 C s
192 -3.097819 7 C s 333 2.768891 20 H s
323 2.673613 19 H s 167 -2.614340 6 C s
93 -2.589774 4 Si s 105 -2.539265 4 Si pz
134 2.200076 5 C s 68 -2.008458 3 O s
Vector 245 Occ=0.000000D+00 E= 3.175639D+00
MO Center= 1.0D+00, 2.4D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.868721 4 Si s 43 2.463097 2 C s
10 1.638437 1 C s 109 -1.526312 4 Si s
192 -1.501900 7 C s 68 1.341493 3 O s
14 -1.334282 1 C s 263 -1.279390 13 H s
273 -1.272620 14 H s 313 -1.275097 18 H s
Vector 246 Occ=0.000000D+00 E= 3.188303D+00
MO Center= 1.3D+00, -1.1D-01, 4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.278100 16 H s 263 2.161567 13 H s
283 1.633597 15 H s 303 -1.452972 17 H s
313 1.423791 18 H s 166 1.346239 6 C pz
181 -1.268810 6 C dyz 273 -1.222914 14 H s
136 1.198589 5 C py 333 -1.157062 20 H s
Vector 247 Occ=0.000000D+00 E= 3.196028D+00
MO Center= -7.1D-01, 6.6D-03, 6.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.671283 15 H s 303 -2.382608 17 H s
138 1.936755 5 C s 167 -1.791573 6 C s
130 -1.680080 5 C s 233 -1.521442 10 H s
159 1.510712 6 C s 223 1.488844 9 H s
323 -1.392619 19 H s 148 -1.346851 5 C dxx
Vector 248 Occ=0.000000D+00 E= 3.201978D+00
MO Center= 1.4D+00, 6.1D-01, -6.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.227743 21 H s 188 -2.731351 7 C s
196 2.442050 7 C s 206 -2.195091 7 C dxx
303 -2.121822 17 H s 273 -1.942824 14 H s
313 -1.927062 18 H s 333 1.879782 20 H s
323 1.829052 19 H s 123 -1.689351 4 Si dyz
Vector 249 Occ=0.000000D+00 E= 3.217182D+00
MO Center= -2.6D+00, -5.8D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.610402 2 C s 213 -2.557095 8 H s
93 -1.940899 4 Si s 10 1.872511 1 C s
109 -1.862334 4 Si s 14 -1.213644 1 C s
28 -1.149873 1 C dyz 273 0.937974 14 H s
313 0.933859 18 H s 130 -0.911888 5 C s
Vector 250 Occ=0.000000D+00 E= 3.222299D+00
MO Center= -8.8D-01, 2.7D-02, -6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.169787 5 C s 167 -2.174230 6 C s
303 -2.168190 17 H s 283 2.130836 15 H s
159 1.942671 6 C s 130 -1.919563 5 C s
313 -1.669238 18 H s 273 1.600371 14 H s
263 1.501427 13 H s 293 -1.501174 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239895D+00
MO Center= 4.1D-01, -6.2D-03, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.359181 4 Si s 68 4.319274 3 O s
72 -2.577709 3 O s 273 2.280384 14 H s
313 2.196971 18 H s 93 2.053423 4 Si s
14 -1.426376 1 C s 112 1.396618 4 Si pz
73 -1.298451 3 O px 103 1.228451 4 Si px
Vector 252 Occ=0.000000D+00 E= 3.247002D+00
MO Center= 1.3D+00, -2.7D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.261613 13 H s 293 -2.241012 16 H s
182 1.066772 6 C dzz 130 -0.966690 5 C s
153 -0.959772 5 C dzz 159 0.946480 6 C s
151 -0.886064 5 C dyy 313 -0.890085 18 H s
273 0.879349 14 H s 303 0.882201 17 H s
Vector 253 Occ=0.000000D+00 E= 3.274704D+00
MO Center= -2.0D-01, 9.9D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.054282 2 C s 68 5.989804 3 O s
72 -5.945551 3 O s 14 -3.340213 1 C s
93 3.203948 4 Si s 39 2.992055 2 C s
323 2.009950 19 H s 333 1.933103 20 H s
40 1.891835 2 C px 188 -1.605365 7 C s
Vector 254 Occ=0.000000D+00 E= 3.281706D+00
MO Center= 2.8D-01, -2.6D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.007358 12 H s 243 0.974051 11 H s
333 0.890246 20 H s 313 -0.815533 18 H s
273 0.794416 14 H s 323 -0.795748 19 H s
263 0.742214 13 H s 163 0.734832 6 C s
134 -0.721268 5 C s 41 0.710850 2 C py
Vector 255 Occ=0.000000D+00 E= 3.315253D+00
MO Center= 1.0D+00, 2.5D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.761002 4 Si s 93 -3.355018 4 Si s
103 -2.764057 4 Si px 119 2.112114 4 Si dxx
68 -1.830755 3 O s 69 -1.785462 3 O px
72 1.687803 3 O s 192 1.664985 7 C s
10 -1.580457 1 C s 167 -1.450049 6 C s
Vector 256 Occ=0.000000D+00 E= 3.324215D+00
MO Center= -1.2D-01, -1.0D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.909741 11 H s 253 -0.908250 12 H s
263 0.900133 13 H s 293 -0.882796 16 H s
41 0.762686 2 C py 111 0.759923 4 Si py
166 0.739906 6 C pz 136 0.706533 5 C py
56 -0.678630 2 C dyy 58 0.679462 2 C dzz
Vector 257 Occ=0.000000D+00 E= 3.397484D+00
MO Center= 1.4D+00, -1.5D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.316124 15 H s 303 -2.144225 17 H s
138 -1.938338 5 C s 167 1.556381 6 C s
130 -1.495780 5 C s 159 1.352630 6 C s
135 -1.183973 5 C px 164 1.140759 6 C px
263 1.121839 13 H s 289 -1.087954 15 H px
Vector 258 Occ=0.000000D+00 E= 3.399086D+00
MO Center= 6.6D-01, 2.8D-01, -4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.308976 1 C s 196 -2.981986 7 C s
68 2.353717 3 O s 188 -2.086041 7 C s
167 1.980982 6 C s 343 1.941929 21 H s
333 1.796116 20 H s 323 1.729315 19 H s
39 -1.674693 2 C s 138 1.567978 5 C s
Vector 259 Occ=0.000000D+00 E= 3.405972D+00
MO Center= 8.4D-01, -8.5D-02, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.401953 18 H s 167 -1.371260 6 C s
138 1.320687 5 C s 161 1.306771 6 C py
159 -1.297819 6 C s 273 -1.288233 14 H s
133 1.278071 5 C pz 263 -1.230098 13 H s
120 1.155445 4 Si dxy 121 1.148053 4 Si dxz
Vector 260 Occ=0.000000D+00 E= 3.414904D+00
MO Center= 3.9D-01, 3.9D-01, -5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.246399 1 C s 93 -3.578983 4 Si s
40 3.022898 2 C px 11 2.151991 1 C px
43 1.846638 2 C s 14 -1.769411 1 C s
109 1.765571 4 Si s 343 -1.682368 21 H s
193 1.363702 7 C px 53 -1.112200 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.475884D+00
MO Center= -1.9D+00, -5.1D-01, 5.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.197812 1 C dxy 41 -1.104037 2 C py
26 0.976398 1 C dxz 243 -0.961581 11 H s
253 0.964739 12 H s 42 -0.944905 2 C pz
137 0.829899 5 C pz 19 -0.825505 1 C dxy
165 0.817014 6 C py 120 0.805044 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.487100D+00
MO Center= -8.8D-01, -2.3D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.075888 2 C s 109 -5.139821 4 Si s
10 -5.081635 1 C s 43 4.723947 2 C s
72 -3.932771 3 O s 93 3.463575 4 Si s
11 -3.078456 1 C px 14 -2.352863 1 C s
167 2.184565 6 C s 138 2.123104 5 C s
Vector 263 Occ=0.000000D+00 E= 3.515112D+00
MO Center= 9.6D-01, 1.9D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.918508 5 C s 163 -2.872085 6 C s
167 -1.466568 6 C s 138 1.419385 5 C s
136 -1.289673 5 C py 104 -1.263038 4 Si py
149 1.184090 5 C dxy 207 1.127315 7 C dxy
122 1.096235 4 Si dyy 105 -1.081565 4 Si pz
Vector 264 Occ=0.000000D+00 E= 3.521848D+00
MO Center= -1.7D+00, -4.2D-01, 4.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.696374 3 O s 39 -3.150624 2 C s
10 2.908321 1 C s 93 -2.424093 4 Si s
42 2.019306 2 C pz 41 -1.667974 2 C py
38 1.640686 2 C pz 243 -1.574275 11 H s
163 1.536545 6 C s 253 -1.535877 12 H s
Vector 265 Occ=0.000000D+00 E= 3.533215D+00
MO Center= 9.7D-02, -5.2D-02, 9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.129366 7 C s 196 3.017973 7 C s
134 -2.754988 5 C s 163 -2.674367 6 C s
43 -2.311148 2 C s 123 2.120908 4 Si dyz
105 1.753546 4 Si pz 14 1.596610 1 C s
93 1.442287 4 Si s 138 -1.425777 5 C s
Vector 266 Occ=0.000000D+00 E= 3.555392D+00
MO Center= -1.1D+00, -2.5D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.671350 3 O s 39 4.440236 2 C s
192 -3.869202 7 C s 196 -2.896919 7 C s
57 -2.473133 2 C dyz 35 -2.108349 2 C s
138 2.054742 5 C s 42 -1.966920 2 C pz
167 1.920924 6 C s 109 -1.687679 4 Si s
Vector 267 Occ=0.000000D+00 E= 3.564904D+00
MO Center= 6.4D-01, 8.5D-03, -1.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.495295 6 C s 134 3.447959 5 C s
167 -2.378296 6 C s 138 2.206689 5 C s
104 -2.065069 4 Si py 105 -1.645248 4 Si pz
137 -1.632501 5 C pz 165 -1.631661 6 C py
107 -1.224899 4 Si py 150 1.043804 5 C dxz
Vector 268 Occ=0.000000D+00 E= 3.568418D+00
MO Center= 2.6D-01, -6.7D-02, 9.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.868081 13 H s 293 -1.854800 16 H s
162 1.524731 6 C pz 132 1.425125 5 C py
233 1.302947 10 H s 223 -1.270913 9 H s
323 1.170140 19 H s 12 -1.146071 1 C py
136 1.144799 5 C py 166 1.145149 6 C pz
Vector 269 Occ=0.000000D+00 E= 3.576685D+00
MO Center= -1.8D+00, -3.7D-01, 4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.241124 7 C s 68 2.030845 3 O s
28 -2.004325 1 C dyz 13 1.940621 1 C pz
55 1.831956 2 C dxz 223 1.839908 9 H s
233 1.647981 10 H s 12 -1.404941 1 C py
54 -1.405619 2 C dxy 9 1.309821 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.579875D+00
MO Center= 2.1D-01, 2.5D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.741086 19 H s 273 -1.531198 14 H s
131 -1.401903 5 C px 253 1.302467 12 H s
313 1.290933 18 H s 192 -1.261319 7 C s
283 1.194587 15 H s 233 -1.155571 10 H s
8 1.140515 1 C py 42 -1.137611 2 C pz
Vector 271 Occ=0.000000D+00 E= 3.580324D+00
MO Center= 6.2D-01, 7.5D-02, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.061430 21 H s 192 2.045947 7 C s
72 1.720590 3 O s 39 -1.556059 2 C s
189 -1.561100 7 C px 193 -1.447998 7 C px
333 -1.368739 20 H s 206 -1.286690 7 C dxx
93 -1.213317 4 Si s 160 1.204490 6 C px
Vector 272 Occ=0.000000D+00 E= 3.597042D+00
MO Center= 5.4D-01, 5.3D-01, -7.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.602528 4 Si s 192 3.478340 7 C s
43 -2.740499 2 C s 39 -2.664970 2 C s
72 2.422035 3 O s 14 1.828533 1 C s
189 1.710292 7 C px 10 1.681690 1 C s
208 -1.534810 7 C dxz 93 -1.501334 4 Si s
Vector 273 Occ=0.000000D+00 E= 3.598610D+00
MO Center= -5.5D-01, -3.4D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -2.228846 10 H s 223 2.089118 9 H s
283 -1.839881 15 H s 8 1.771298 1 C py
303 1.606419 17 H s 131 1.556011 5 C px
9 1.431988 1 C pz 134 1.358446 5 C s
160 -1.363006 6 C px 163 -1.294882 6 C s
Vector 274 Occ=0.000000D+00 E= 3.618479D+00
MO Center= 5.2D-01, 5.7D-02, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.282395 1 C s 213 2.232482 8 H s
163 1.982963 6 C s 134 1.808511 5 C s
189 -1.516632 7 C px 323 -1.365199 19 H s
108 -1.318704 4 Si pz 6 -1.299149 1 C s
343 1.305394 21 H s 181 1.233248 6 C dyz
Vector 275 Occ=0.000000D+00 E= 3.623654D+00
MO Center= 8.0D-02, 1.1D-01, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.840282 20 H s 323 -1.716958 19 H s
54 1.578898 2 C dxy 293 -1.542165 16 H s
190 1.525493 7 C py 283 -1.391486 15 H s
263 1.382819 13 H s 162 1.371804 6 C pz
55 1.299150 2 C dxz 181 -1.284440 6 C dyz
Vector 276 Occ=0.000000D+00 E= 3.630343D+00
MO Center= -1.6D+00, -5.3D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.665167 11 H s 253 -3.484311 12 H s
37 2.452423 2 C py 41 2.303301 2 C py
56 -1.997522 2 C dyy 38 1.851608 2 C pz
233 -1.849707 10 H s 58 1.835922 2 C dzz
42 1.622092 2 C pz 223 1.558862 9 H s
Vector 277 Occ=0.000000D+00 E= 3.631297D+00
MO Center= 5.6D-02, -2.7D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.231173 2 C s 109 3.134231 4 Si s
72 -2.267037 3 O s 213 2.127458 8 H s
293 -1.988040 16 H s 263 -1.938796 13 H s
162 1.741315 6 C pz 132 -1.576569 5 C py
181 -1.583344 6 C dyz 9 -1.516537 1 C pz
Vector 278 Occ=0.000000D+00 E= 3.641014D+00
MO Center= 7.7D-02, -6.3D-02, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.186362 19 H s 207 1.553892 7 C dxy
333 -1.532737 20 H s 55 1.401286 2 C dxz
190 -1.388730 7 C py 253 -1.274761 12 H s
223 -1.189024 9 H s 163 1.148082 6 C s
283 -1.153557 15 H s 273 1.141419 14 H s
Vector 279 Occ=0.000000D+00 E= 3.641924D+00
MO Center= -2.2D-01, -7.7D-02, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.125736 4 Si s 6 1.906811 1 C s
233 -1.867540 10 H s 243 -1.840139 11 H s
35 1.830384 2 C s 253 -1.551615 12 H s
112 1.527677 4 Si pz 134 1.529053 5 C s
223 -1.529190 9 H s 333 1.531570 20 H s
Vector 280 Occ=0.000000D+00 E= 3.648608D+00
MO Center= -2.2D-01, -4.1D-01, 4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.767972 4 Si s 213 1.971814 8 H s
123 -1.798320 4 Si dyz 68 1.731444 3 O s
263 1.735602 13 H s 293 1.695496 16 H s
243 1.581974 11 H s 253 1.583641 12 H s
35 -1.559273 2 C s 57 -1.549674 2 C dyz
Vector 281 Occ=0.000000D+00 E= 3.663133D+00
MO Center= 8.8D-01, 4.6D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.099450 4 Si s 93 -4.207987 4 Si s
134 2.991689 5 C s 163 3.000106 6 C s
192 2.994872 7 C s 138 -2.898830 5 C s
167 -2.887259 6 C s 72 2.625274 3 O s
39 -2.475741 2 C s 68 -2.224970 3 O s
Vector 282 Occ=0.000000D+00 E= 3.715157D+00
MO Center= -1.2D-01, -2.7D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.692135 2 C s 39 4.178173 2 C s
109 -4.145829 4 Si s 68 3.344239 3 O s
112 -2.457638 4 Si pz 213 2.413796 8 H s
35 -2.024194 2 C s 111 2.014624 4 Si py
283 -1.968414 15 H s 303 -1.967458 17 H s
Vector 283 Occ=0.000000D+00 E= 3.776682D+00
MO Center= -1.0D+00, -4.6D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.130620 4 Si s 68 4.866491 3 O s
43 -3.969843 2 C s 72 -2.236612 3 O s
14 2.222853 1 C s 163 2.028437 6 C s
134 1.992917 5 C s 39 1.843410 2 C s
93 1.726129 4 Si s 40 -1.629157 2 C px
Vector 284 Occ=0.000000D+00 E= 3.807913D+00
MO Center= -1.7D+00, 2.2D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.554621 10 H pz 227 -0.525591 9 H py
111 0.520469 4 Si py 138 -0.512224 5 C s
112 0.480311 4 Si pz 217 0.454813 8 H py
241 0.418336 10 H pz 167 0.415964 6 C s
230 0.393522 9 H py 336 -0.379998 20 H px
Vector 285 Occ=0.000000D+00 E= 3.818456D+00
MO Center= 4.9D-01, -6.6D-03, 1.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.688633 5 C s 134 0.669850 5 C s
167 -0.657540 6 C s 107 -0.612208 4 Si py
163 -0.565885 6 C s 41 -0.560405 2 C py
108 -0.491837 4 Si pz 42 -0.460254 2 C pz
253 0.431395 12 H s 243 -0.428006 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828997D+00
MO Center= 5.5D-01, 4.2D-01, -4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.574202 4 Si py 134 0.535311 5 C s
167 0.482360 6 C s 138 -0.467555 5 C s
45 -0.452013 2 C py 112 0.434082 4 Si pz
163 -0.425631 6 C s 336 0.412335 20 H px
326 -0.400681 19 H px 244 -0.397784 11 H s
Vector 287 Occ=0.000000D+00 E= 3.843070D+00
MO Center= 1.5D+00, -4.0D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.791624 4 Si s 112 2.112910 4 Si pz
196 2.068980 7 C s 167 -2.021148 6 C s
138 -1.959864 5 C s 68 1.934812 3 O s
40 -1.834296 2 C px 111 -1.743704 4 Si py
14 -1.361168 1 C s 192 1.298440 7 C s
Vector 288 Occ=0.000000D+00 E= 3.946878D+00
MO Center= -7.9D-01, -8.3D-01, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.364076 5 C s 167 -1.298910 6 C s
248 0.724885 11 H pz 257 0.702159 12 H py
260 -0.631471 12 H py 251 -0.618652 11 H pz
41 0.574507 2 C py 111 -0.566723 4 Si py
37 -0.496559 2 C py 112 -0.482551 4 Si pz
Vector 289 Occ=0.000000D+00 E= 3.967075D+00
MO Center= 1.1D+00, 6.1D-01, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.696980 2 C s 14 -1.472629 1 C s
109 -1.337030 4 Si s 93 -0.890196 4 Si s
11 0.826619 1 C px 112 -0.661427 4 Si pz
7 0.601674 1 C px 192 0.581368 7 C s
111 0.552291 4 Si py 167 0.532361 6 C s
Vector 290 Occ=0.000000D+00 E= 3.973641D+00
MO Center= 1.0D+00, -1.9D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.889930 5 C s 167 -0.813270 6 C s
163 -0.600946 6 C s 134 0.594242 5 C s
243 -0.589845 11 H s 253 0.589935 12 H s
307 0.504899 17 H py 288 0.487397 15 H pz
164 0.477926 6 C px 37 -0.461775 2 C py
Vector 291 Occ=0.000000D+00 E= 3.999464D+00
MO Center= 3.8D-02, -1.7D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.942330 5 C s 163 -0.924393 6 C s
173 -0.425916 6 C dxz 143 -0.409312 5 C dxy
223 -0.405155 9 H s 170 0.400106 6 C pz
181 -0.399428 6 C dyz 233 0.392460 10 H s
140 0.378521 5 C py 179 0.376656 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.014540D+00
MO Center= -2.5D+00, -7.0D-01, 8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.609900 1 C s 43 -4.037461 2 C s
93 3.709984 4 Si s 39 2.449650 2 C s
10 -1.957017 1 C s 11 -1.756611 1 C px
72 -1.738132 3 O s 40 -1.518816 2 C px
44 1.446746 2 C px 35 -1.370660 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027817D+00
MO Center= -1.5D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.827373 11 H s 254 -0.812674 12 H s
41 0.737828 2 C py 45 0.682308 2 C py
243 0.642241 11 H s 253 -0.629172 12 H s
42 0.591026 2 C pz 226 -0.567298 9 H px
46 0.555310 2 C pz 236 0.557687 10 H px
Vector 294 Occ=0.000000D+00 E= 4.058380D+00
MO Center= 5.0D-01, 7.6D-01, -8.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.352377 6 C s 134 3.135023 5 C s
167 -2.391788 6 C s 138 2.213971 5 C s
107 -2.091819 4 Si py 108 -1.542679 4 Si pz
159 0.759691 6 C s 130 -0.716203 5 C s
169 -0.686363 6 C py 177 0.655080 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.075939D+00
MO Center= -1.6D+00, -5.7D-01, 5.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.451225 3 O s 192 2.433811 7 C s
93 -2.248145 4 Si s 134 -1.904105 5 C s
108 1.849018 4 Si pz 14 1.734913 1 C s
196 1.673102 7 C s 163 -1.594107 6 C s
43 -1.497769 2 C s 73 1.362286 3 O px
Vector 296 Occ=0.000000D+00 E= 4.080466D+00
MO Center= -2.4D-01, -4.3D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.997238 4 Si s 108 0.814890 4 Si pz
14 -0.748090 1 C s 167 -0.660511 6 C s
192 0.629892 7 C s 196 0.604237 7 C s
259 -0.566456 12 H px 39 -0.513502 2 C s
138 -0.514744 5 C s 256 0.498674 12 H px
Vector 297 Occ=0.000000D+00 E= 4.081292D+00
MO Center= 3.5D-01, -1.7D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.623241 4 Si s 192 3.029293 7 C s
196 2.720826 7 C s 138 -2.481402 5 C s
167 -2.404224 6 C s 14 -2.176740 1 C s
39 -1.958825 2 C s 108 1.801045 4 Si pz
107 -1.647833 4 Si py 112 1.372150 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.092741D+00
MO Center= 6.8D-01, -5.8D-02, 4.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.064638 4 Si s 14 -2.358618 1 C s
138 -2.152567 5 C s 167 -2.063623 6 C s
106 2.042913 4 Si px 43 1.997634 2 C s
93 -1.905369 4 Si s 72 1.632961 3 O s
39 1.616782 2 C s 73 1.615980 3 O px
Vector 299 Occ=0.000000D+00 E= 4.131809D+00
MO Center= -2.2D+00, -8.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.106336 1 C s 109 -1.065039 4 Si s
12 -0.981097 1 C py 44 0.970481 2 C px
196 -0.942533 7 C s 108 -0.862189 4 Si pz
111 0.829401 4 Si py 167 0.797126 6 C s
112 -0.781949 4 Si pz 230 0.692767 9 H py
Vector 300 Occ=0.000000D+00 E= 4.132322D+00
MO Center= -1.9D+00, -1.1D-01, 7.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.393154 1 C s 109 -1.391434 4 Si s
44 1.244011 2 C px 196 -1.218126 7 C s
112 -1.204531 4 Si pz 13 0.988324 1 C pz
107 0.898199 4 Si py 138 0.885489 5 C s
111 0.833561 4 Si py 72 0.768208 3 O s
Vector 301 Occ=0.000000D+00 E= 4.143272D+00
MO Center= 1.4D+00, 1.3D-01, -8.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.260022 4 Si s 14 -1.636722 1 C s
39 1.144573 2 C s 138 -1.087401 5 C s
167 -1.054196 6 C s 44 -0.930455 2 C px
106 0.881981 4 Si px 108 0.791958 4 Si pz
40 0.757022 2 C px 93 -0.712472 4 Si s
Vector 302 Occ=0.000000D+00 E= 4.151404D+00
MO Center= 1.3D+00, 7.7D-01, -9.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.970485 7 C py 195 0.776370 7 C pz
107 -0.714952 4 Si py 108 -0.658285 4 Si pz
350 -0.618019 21 H py 347 0.591006 21 H py
135 -0.553718 5 C px 351 -0.510476 21 H pz
164 0.504797 6 C px 348 0.486362 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.159704D+00
MO Center= 6.1D-01, -4.0D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.104618 6 C px 136 0.670309 5 C py
193 -0.647462 7 C px 109 0.643490 4 Si s
274 -0.589625 14 H s 319 -0.556951 18 H px
93 0.544431 4 Si s 43 -0.536879 2 C s
10 -0.522943 1 C s 135 -0.517828 5 C px
Vector 304 Occ=0.000000D+00 E= 4.160310D+00
MO Center= 4.1D-01, 5.2D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.968576 5 C px 109 0.886273 4 Si s
193 -0.876545 7 C px 43 -0.724275 2 C s
166 -0.714145 6 C pz 10 -0.683965 1 C s
93 0.659965 4 Si s 279 -0.554083 14 H px
339 0.528659 20 H px 68 -0.510215 3 O s
Vector 305 Occ=0.000000D+00 E= 4.172281D+00
MO Center= 1.5D+00, 3.6D-01, -4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.410485 3 O s 93 -5.793095 4 Si s
106 4.340728 4 Si px 39 -2.876429 2 C s
109 2.231339 4 Si s 73 1.987223 3 O px
10 1.648685 1 C s 110 -1.453510 4 Si px
68 -1.406627 3 O s 167 -1.316244 6 C s
Vector 306 Occ=0.000000D+00 E= 4.206699D+00
MO Center= -1.4D+00, -6.3D-01, 6.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.365844 2 C s 43 2.820445 2 C s
68 -2.569760 3 O s 109 -2.255139 4 Si s
14 -2.037411 1 C s 93 -1.670190 4 Si s
42 -1.502657 2 C pz 41 1.224046 2 C py
10 -1.196608 1 C s 72 -0.876988 3 O s
Vector 307 Occ=0.000000D+00 E= 4.210396D+00
MO Center= 1.2D+00, -3.6D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.013980 6 C pz 136 0.888168 5 C py
138 -0.843263 5 C s 137 -0.820188 5 C pz
167 0.732095 6 C s 194 -0.668423 7 C py
165 -0.576328 6 C py 195 -0.537306 7 C pz
311 -0.520045 17 H pz 264 0.493049 13 H s
Vector 308 Occ=0.000000D+00 E= 4.253103D+00
MO Center= -1.5D+00, -2.8D-01, 3.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.975276 4 Si s 10 -2.520224 1 C s
109 2.312772 4 Si s 163 -1.768228 6 C s
134 -1.742267 5 C s 14 -1.307052 1 C s
40 -1.256412 2 C px 72 -1.083099 3 O s
196 0.997588 7 C s 138 -0.991364 5 C s
Vector 309 Occ=0.000000D+00 E= 4.264042D+00
MO Center= 3.7D-01, -1.3D-01, 6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.591631 4 Si s 72 -2.120218 3 O s
109 1.363425 4 Si s 39 1.236986 2 C s
43 1.041700 2 C s 68 -0.986766 3 O s
92 -0.975786 4 Si s 10 0.957441 1 C s
119 -0.878849 4 Si dxx 124 -0.839864 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.277290D+00
MO Center= 1.2D+00, 8.3D-01, -7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.769488 7 C s 14 3.490262 1 C s
134 -2.294037 5 C s 43 -2.000468 2 C s
109 -1.974152 4 Si s 163 -1.587228 6 C s
195 1.495038 7 C pz 44 1.302979 2 C px
137 1.189658 5 C pz 194 -1.173007 7 C py
Vector 311 Occ=0.000000D+00 E= 4.280195D+00
MO Center= 1.6D+00, -4.2D-01, 4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.858875 6 C s 134 3.516625 5 C s
165 -1.649127 6 C py 138 1.416616 5 C s
167 -1.394862 6 C s 137 -1.259905 5 C pz
136 -1.240679 5 C py 104 -1.114104 4 Si py
166 -0.861552 6 C pz 105 -0.788558 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.335162D+00
MO Center= -1.8D+00, -8.7D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.249955 4 Si s 40 -3.076755 2 C px
109 2.989839 4 Si s 10 -1.713871 1 C s
72 -1.659329 3 O s 134 -1.549183 5 C s
138 -1.475023 5 C s 43 -1.452190 2 C s
167 -1.440595 6 C s 163 -1.432124 6 C s
Vector 313 Occ=0.000000D+00 E= 4.472172D+00
MO Center= 1.6D+00, -3.3D-01, 4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.929841 5 C s 167 -4.735385 6 C s
130 1.519211 5 C s 159 -1.487423 6 C s
264 -1.327674 13 H s 294 1.297016 16 H s
284 -1.281327 15 H s 274 -1.265288 14 H s
304 1.255772 17 H s 165 1.241154 6 C py
Vector 314 Occ=0.000000D+00 E= 4.479104D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.349396 7 C s 167 -2.953449 6 C s
112 2.827434 4 Si pz 138 -2.838727 5 C s
111 -2.330542 4 Si py 192 -2.209738 7 C s
188 2.186232 7 C s 14 -1.965512 1 C s
43 1.850121 2 C s 206 1.747207 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.498684D+00
MO Center= 1.5D+00, -1.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.326739 4 Si s 93 -5.042137 4 Si s
167 -5.056129 6 C s 138 -4.982019 5 C s
134 2.905555 5 C s 163 2.908005 6 C s
196 -2.825188 7 C s 159 -1.905015 6 C s
130 -1.890771 5 C s 165 1.777445 6 C py
Vector 316 Occ=0.000000D+00 E= 4.514296D+00
MO Center= -2.1D+00, -6.2D-01, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.138780 4 Si s 14 -3.835405 1 C s
93 -2.599895 4 Si s 138 -2.507857 5 C s
167 -2.518121 6 C s 72 1.717901 3 O s
43 -1.691937 2 C s 73 1.617342 3 O px
112 1.387552 4 Si pz 244 1.371021 11 H s
Vector 317 Occ=0.000000D+00 E= 4.880353D+00
MO Center= -2.1D+00, -7.1D-01, 8.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.764979 2 C s 109 -3.396788 4 Si s
14 -2.102214 1 C s 7 -1.498928 1 C px
36 -1.341759 2 C px 24 -1.242567 1 C dxx
53 1.202432 2 C dxx 6 -1.181555 1 C s
68 1.123774 3 O s 138 1.103054 5 C s
Vector 318 Occ=0.000000D+00 E= 5.033002D+00
MO Center= 1.2D+00, 1.0D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.797156 6 C dyz 162 -0.745096 6 C pz
132 -0.694936 5 C py 146 -0.671860 5 C dyz
190 0.538769 7 C py 263 -0.502796 13 H s
293 0.498171 16 H s 268 0.472508 13 H pz
274 -0.465863 14 H s 314 0.463941 18 H s
Vector 319 Occ=0.000000D+00 E= 5.042264D+00
MO Center= -1.5D+00, -5.9D-01, 6.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.929443 11 H s 253 -0.930973 12 H s
37 0.908670 2 C py 38 0.732208 2 C pz
223 0.663610 9 H s 233 -0.662043 10 H s
247 0.662022 11 H py 8 0.640446 1 C py
258 0.639910 12 H pz 244 -0.542955 11 H s
Vector 320 Occ=0.000000D+00 E= 5.044570D+00
MO Center= 1.4D+00, -2.1D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.777601 5 C px 138 -0.733214 5 C s
160 -0.732936 6 C px 286 0.688749 15 H px
306 -0.656105 17 H px 284 0.651512 15 H s
304 -0.613420 17 H s 167 0.609394 6 C s
283 -0.584077 15 H s 303 0.558366 17 H s
Vector 321 Occ=0.000000D+00 E= 5.046916D+00
MO Center= 1.5D+00, 7.4D-01, -9.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.022211 7 C px 43 0.964440 2 C s
196 -0.954531 7 C s 109 -0.904437 4 Si s
14 -0.854580 1 C s 346 0.834373 21 H px
167 0.804104 6 C s 344 0.754704 21 H s
343 -0.723135 21 H s 138 0.682980 5 C s
Vector 322 Occ=0.000000D+00 E= 5.065374D+00
MO Center= 9.7D-01, 9.5D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.865278 7 C py 138 0.743406 5 C s
191 0.703737 7 C pz 327 0.685125 19 H py
201 -0.659798 7 C dxy 338 0.660542 20 H pz
323 -0.651835 19 H s 333 0.651088 20 H s
167 -0.626031 6 C s 324 0.518922 19 H s
Vector 323 Occ=0.000000D+00 E= 5.072755D+00
MO Center= 7.3D-01, -2.9D-01, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.960416 4 Si s 14 -1.683746 1 C s
44 -1.317587 2 C px 112 1.051871 4 Si pz
167 -0.939186 6 C s 111 -0.903792 4 Si py
175 -0.877983 6 C dyz 138 -0.846032 5 C s
162 0.818483 6 C pz 192 0.797517 7 C s
Vector 324 Occ=0.000000D+00 E= 5.075528D+00
MO Center= 1.1D+00, 7.9D-02, -3.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.590056 4 Si s 196 -1.175825 7 C s
43 0.947201 2 C s 112 -0.785319 4 Si pz
93 -0.776795 4 Si s 131 -0.738605 5 C px
160 -0.720658 6 C px 189 -0.701751 7 C px
283 0.645315 15 H s 111 0.635452 4 Si py
Vector 325 Occ=0.000000D+00 E= 5.089151D+00
MO Center= -2.0D+00, -5.5D-01, 6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.398141 4 Si s 68 -1.256325 3 O s
9 -0.997607 1 C pz 213 0.993785 8 H s
22 0.826057 1 C dyz 8 0.809664 1 C py
43 -0.809770 2 C s 20 0.725220 1 C dxz
44 -0.721218 2 C px 214 -0.646441 8 H s
Vector 326 Occ=0.000000D+00 E= 5.116759D+00
MO Center= -2.6D+00, -5.5D-01, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.918374 1 C py 9 0.740413 1 C pz
237 0.703183 10 H py 228 0.680045 9 H pz
223 0.617518 9 H s 233 -0.616107 10 H s
244 0.600819 11 H s 254 -0.600413 12 H s
138 0.582399 5 C s 167 -0.572088 6 C s
Vector 327 Occ=0.000000D+00 E= 5.141745D+00
MO Center= -9.5D-01, 4.6D-02, -8.2D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.361697 6 C s 138 1.310610 5 C s
66 1.261189 3 O py 70 -1.094414 3 O py
67 1.015660 3 O pz 62 -0.969619 3 O py
245 -0.954915 11 H s 255 0.953960 12 H s
71 -0.879394 3 O pz 45 -0.857209 2 C py
Vector 328 Occ=0.000000D+00 E= 5.324289D+00
MO Center= -9.9D-01, 3.4D-02, -6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.401140 4 Si s 68 2.642587 3 O s
69 2.641845 3 O px 103 1.782896 4 Si px
119 -1.462105 4 Si dxx 65 -1.421552 3 O px
73 -1.390628 3 O px 196 -1.197311 7 C s
43 -1.106099 2 C s 72 -1.098023 3 O s
Vector 329 Occ=0.000000D+00 E= 5.696254D+00
MO Center= -1.1D+00, -6.2D-02, 4.9D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.249686 4 Si s 39 3.165025 2 C s
72 -2.423938 3 O s 109 1.618140 4 Si s
69 1.523937 3 O px 192 -1.333892 7 C s
65 -1.265322 3 O px 73 -1.185897 3 O px
67 1.036704 3 O pz 103 0.979517 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.989563D+00
MO Center= -8.7D-01, 7.0D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.661270 3 O s 93 1.621319 4 Si s
80 1.524210 3 O dyz 196 1.270282 7 C s
163 -1.064990 6 C s 134 -1.048733 5 C s
86 -0.989544 3 O dyz 78 -0.919111 3 O dxz
103 0.872553 4 Si px 43 -0.815913 2 C s
Vector 331 Occ=0.000000D+00 E= 7.013583D+00
MO Center= -8.7D-01, 7.4D-02, -1.2D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.412679 3 O dxy 78 1.152927 3 O dxz
83 -0.907590 3 O dxy 84 -0.739977 3 O dxz
104 0.588995 4 Si py 243 0.508759 11 H s
253 -0.499421 12 H s 105 0.483540 4 Si pz
54 0.439846 2 C dxy 81 0.408816 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.082517D+00
MO Center= -8.9D-01, 7.8D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.907356 3 O dyy 81 -0.892455 3 O dzz
85 -0.643161 3 O dyy 77 0.627181 3 O dxy
87 0.629878 3 O dzz 78 0.544188 3 O dxz
54 -0.521130 2 C dxy 83 -0.458940 3 O dxy
55 -0.429433 2 C dxz 84 -0.397807 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.374866D+00
MO Center= -8.8D-01, 9.3D-02, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.827293 3 O s 109 -2.057672 4 Si s
103 1.274811 4 Si px 43 -1.210965 2 C s
78 1.141074 3 O dxz 84 -1.109941 3 O dxz
77 -0.981666 3 O dxy 83 0.950733 3 O dxy
80 0.842479 3 O dyz 86 -0.839939 3 O dyz
Vector 334 Occ=0.000000D+00 E= 7.444263D+00
MO Center= -8.6D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.827943 3 O px 43 1.300758 2 C s
103 1.264000 4 Si px 14 -1.232114 1 C s
92 -1.066451 4 Si s 35 1.045603 2 C s
86 0.998528 3 O dyz 40 0.988043 2 C px
72 -0.990463 3 O s 80 -0.966519 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.726719D+00
MO Center= 1.0D+00, 3.0D-01, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.310274 4 Si s 192 -4.439959 7 C s
134 -3.983077 5 C s 163 -3.985179 6 C s
92 3.232789 4 Si s 188 -2.583269 7 C s
119 -2.383698 4 Si dxx 72 -2.300668 3 O s
122 -2.212476 4 Si dyy 124 -2.222066 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.831826D+00
MO Center= -2.1D+00, -4.3D-01, 4.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.969708 1 C s 6 5.494792 1 C s
39 3.547044 2 C s 18 -2.678656 1 C dxx
21 -2.668158 1 C dyy 23 -2.668003 1 C dzz
35 2.362412 2 C s 14 2.180292 1 C s
192 2.150643 7 C s 29 -2.135276 1 C dzz
Vector 337 Occ=0.000000D+00 E= 8.842702D+00
MO Center= -1.2D+00, -2.7D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.386567 2 C s 10 -5.807390 1 C s
35 3.276049 2 C s 192 3.152147 7 C s
6 -3.046471 1 C s 188 2.578909 7 C s
163 -2.393926 6 C s 134 -2.271439 5 C s
56 -2.237749 2 C dyy 58 -2.208505 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857825D+00
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.231316 5 C s 163 -6.114082 6 C s
130 4.174732 5 C s 159 -4.119613 6 C s
142 -2.283875 5 C dxx 145 -2.287904 5 C dyy
147 -2.280250 5 C dzz 171 2.249879 6 C dxx
174 2.245904 6 C dyy 176 2.254927 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.870528D+00
MO Center= 3.6D-02, 9.4D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.513770 2 C s 192 -5.547107 7 C s
163 3.318037 6 C s 188 -3.316813 7 C s
109 -3.230583 4 Si s 134 3.223067 5 C s
35 3.187112 2 C s 196 -2.373638 7 C s
56 -2.349604 2 C dyy 58 -2.326028 2 C dzz
Vector 340 Occ=0.000000D+00 E= 8.911997D+00
MO Center= 1.0D+00, 3.0D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.668820 4 Si s 93 5.163246 4 Si s
92 3.571710 4 Si s 192 3.460930 7 C s
188 2.942126 7 C s 134 2.812668 5 C s
163 2.816164 6 C s 130 2.447901 5 C s
159 2.456096 6 C s 90 -2.165187 4 Si s
Vector 341 Occ=0.000000D+00 E= 1.156756D+01
MO Center= 7.6D-01, 2.1D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.266252 4 Si py 98 1.107527 4 Si py
101 -1.019412 4 Si py 105 1.019508 4 Si pz
95 -0.930706 4 Si py 99 0.891409 4 Si pz
102 -0.820568 4 Si pz 167 -0.813499 6 C s
138 0.772796 5 C s 96 -0.749090 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161449D+01
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.834448 4 Si s 196 2.146094 7 C s
112 1.890901 4 Si pz 167 -1.893590 6 C s
138 -1.882823 5 C s 14 -1.671281 1 C s
111 -1.547739 4 Si py 105 -1.287570 4 Si pz
44 -1.137345 2 C px 99 -1.082402 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.174072D+01
MO Center= 7.5D-01, 2.1D-01, -2.4D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.168616 4 Si s 103 -1.687501 4 Si px
97 -1.405895 4 Si px 100 1.378639 4 Si px
109 1.339665 4 Si s 10 -1.332675 1 C s
94 1.159369 4 Si px 68 -1.038867 3 O s
73 -1.010109 3 O px 72 -0.844050 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792217D+01
MO Center= -9.0D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.510377 3 O s 68 7.490998 3 O s
72 -4.469277 3 O s 43 3.496768 2 C s
76 -3.328897 3 O dxx 79 -3.323889 3 O dyy
81 -3.323766 3 O dzz 85 -2.913610 3 O dyy
87 -2.913870 3 O dzz 82 -2.898529 3 O dxx
Vector 345 Occ=0.000000D+00 E= 3.506760D+01
MO Center= -1.3D+00, -4.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.218931 1 C s 6 4.412771 1 C s
39 4.058757 2 C s 109 -3.865577 4 Si s
134 -3.658382 5 C s 163 -3.626098 6 C s
2 -3.297658 1 C s 130 -2.232858 5 C s
159 -2.215959 6 C s 18 -2.035008 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518639D+01
MO Center= 9.3D-01, 1.1D+00, -1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.954087 7 C s 109 5.049763 4 Si s
188 4.646456 7 C s 184 -4.089261 7 C s
211 -2.949165 7 C dzz 209 -2.899262 7 C dyy
206 -2.802718 7 C dxx 200 -2.491688 7 C dxx
203 -2.492884 7 C dyy 205 -2.493703 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526761D+01
MO Center= -1.8D-01, -4.2D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.589314 6 C s 10 6.046998 1 C s
192 -4.213298 7 C s 134 3.886770 5 C s
6 3.151287 1 C s 159 2.928560 6 C s
14 2.760319 1 C s 155 -2.736540 6 C s
2 -2.675169 1 C s 196 -2.204716 7 C s
Vector 348 Occ=0.000000D+00 E= 3.527200D+01
MO Center= 1.5D+00, 1.1D-02, 6.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.236316 5 C s 163 -6.238762 6 C s
130 3.851956 5 C s 126 -3.557522 5 C s
159 -2.983969 6 C s 155 2.742473 6 C s
153 -2.684868 5 C dzz 148 -2.605255 5 C dxx
151 -2.554746 5 C dyy 142 -2.174584 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565042D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.105333 2 C s 31 -4.257787 2 C s
10 -4.058167 1 C s 35 3.956733 2 C s
53 -3.528724 2 C dxx 56 -3.499859 2 C dyy
58 -3.472772 2 C dzz 109 -3.208327 4 Si s
72 -2.727166 3 O s 50 -2.636096 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.812913D+01
MO Center= -9.0D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.756596 3 O s 64 5.215284 3 O s
72 -5.044822 3 O s 60 -4.416671 3 O s
43 3.915824 2 C s 93 3.011940 4 Si s
59 2.729822 3 O s 85 -2.733260 3 O dyy
87 -2.737326 3 O dzz 82 -2.705464 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451844D+02
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.260577 4 Si s 89 1.929090 4 Si s
90 -1.637125 4 Si s 88 -1.565710 4 Si s
109 1.158880 4 Si s 92 1.109871 4 Si s
91 0.744970 4 Si s 72 -0.739999 3 O s
119 -0.691733 4 Si dxx 122 -0.647935 4 Si dyy
center of mass
--------------
x = 0.01870952 y = 0.00384715 z = -0.00405011
moments of inertia (a.u.)
------------------
728.784076451507 -195.790119010562 221.917056986855
-195.790119010562 1471.645688011001 67.863428311514
221.917056986855 67.863428311514 1452.096022193692
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.138006 -0.787736 -0.787736 1.713478
1 0 1 0 -0.225918 0.331875 0.331875 -0.889667
1 0 0 1 0.285405 -0.441570 -0.441570 1.168545
2 2 0 0 -39.408186 -351.120468 -351.120468 662.832749
2 1 1 0 1.053574 -57.364403 -57.364403 115.782379
2 1 0 1 -1.282560 65.055158 65.055158 -131.392876
2 0 2 0 -40.072740 -134.720619 -134.720619 229.368498
2 0 1 1 -0.247517 19.972866 19.972866 -40.193249
2 0 0 2 -40.022708 -140.487472 -140.487472 240.952235
Line search:
step= 1.00 grad=-4.5D-04 hess= 1.7D-04 energy= -563.891433 mode=downhill
new step= 1.33 predicted energy= -563.891452
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 -3.07665298 -0.55996741 0.61361306
2 C 6.0000 -1.58438489 -0.71078520 0.84056033
3 O 8.0000 -0.88942875 0.07845356 -0.12148081
4 Si 14.0000 0.76363213 0.20494084 -0.23407058
5 C 6.0000 1.49321938 0.89823398 1.35808926
6 C 6.0000 1.54255951 -1.47489440 -0.57918588
7 C 6.0000 1.08606325 1.37481713 -1.65932456
8 H 1.0000 -3.63138928 -1.15530757 1.33939680
9 H 1.0000 -3.34514349 -0.89235764 -0.38872686
10 H 1.0000 -3.37415134 0.48312567 0.71726492
11 H 1.0000 -1.28986496 -1.76052708 0.74508371
12 H 1.0000 -1.31899870 -0.38606188 1.85138166
13 H 1.0000 1.33776199 0.23630652 2.21163477
14 H 1.0000 1.05507398 1.86577516 1.60838402
15 H 1.0000 2.57047511 1.03883008 1.24897845
16 H 1.0000 1.38531613 -2.18337399 0.23579942
17 H 1.0000 2.62099899 -1.37005894 -0.71391268
18 H 1.0000 1.13573997 -1.92285221 -1.48723018
19 H 1.0000 0.63861866 2.35394695 -1.48616106
20 H 1.0000 0.68367744 0.98916812 -2.59647762
21 H 1.0000 2.16162468 1.51299241 -1.78561573
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.4116249219
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.8330051993 -0.9999854097 1.3104839984
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 786.1
Time prior to 1st pass: 786.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8913996918 -9.68D+02 8.61D-05 2.99D-04 810.4
d= 0,ls=0.0,diis 2 -563.8914541700 -5.45D-05 4.48D-05 4.18D-06 834.5
d= 0,ls=0.0,diis 3 -563.8914546084 -4.38D-07 2.21D-05 2.60D-06 858.7
d= 0,ls=0.0,diis 4 -563.8914549197 -3.11D-07 1.14D-05 1.55D-07 883.0
d= 0,ls=0.0,diis 5 -563.8914549311 -1.13D-08 1.34D-05 3.62D-08 907.4
d= 0,ls=0.0,diis 6 -563.8914549373 -6.19D-09 7.45D-06 3.77D-09 931.2
Total DFT energy = -563.891454937257
One electron energy = -1575.141334483257
Coulomb energy = 668.913654248622
Exchange-Corr. energy = -62.075399624564
Nuclear repulsion energy = 404.411624921943
Numeric. integr. density = 66.000016657233
Total iterative time = 145.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609388D+01
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911102D+01
MO Center= -8.9D-01, 7.8D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463121 3 O s
68 0.043128 3 O s 72 -0.029781 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022212D+01
MO Center= -1.6D+00, -7.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565320 2 C s 31 0.453084 2 C s
39 0.088018 2 C s 109 -0.026525 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016019D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.453101 1 C s
10 0.067095 1 C s 6 0.031561 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014547D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565164 5 C s 126 0.453063 5 C s
134 0.070527 5 C s 130 0.027884 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014541D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565164 6 C s 155 0.453064 6 C s
163 0.070403 6 C s 159 0.027921 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014340D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565160 7 C s 184 0.453077 7 C s
192 0.069536 7 C s 188 0.028191 7 C s
109 0.025276 4 Si s
Vector 8 Occ=2.000000D+00 E=-5.263673D+00
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566481 4 Si s 90 0.540482 4 Si s
89 -0.304229 4 Si s 88 -0.117009 4 Si s
93 0.046001 4 Si s 109 0.027026 4 Si s
92 0.025128 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623361D+00
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684473 4 Si px 94 0.401856 4 Si px
100 0.063981 4 Si px 98 0.051615 4 Si py
99 -0.043677 4 Si pz 109 0.032029 4 Si s
95 0.030312 4 Si py 96 -0.025654 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621229D+00
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.542470 4 Si pz 98 -0.417886 4 Si py
96 0.318584 4 Si pz 95 -0.245420 4 Si py
97 0.066179 4 Si px 102 0.049975 4 Si pz
94 0.038850 4 Si px 101 -0.038511 4 Si py
109 0.027311 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621156D+00
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.544116 4 Si py 99 0.420888 4 Si pz
95 0.319511 4 Si py 96 0.247149 4 Si pz
101 0.049798 4 Si py 102 0.038509 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000853D+00
MO Center= -9.2D-01, -6.5D-02, 5.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505955 3 O s 68 0.382119 3 O s
60 -0.172755 3 O s 35 0.145236 2 C s
93 0.130677 4 Si s 59 -0.112116 3 O s
39 0.086084 2 C s 72 -0.078776 3 O s
31 -0.064811 2 C s 91 -0.057289 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.514394D-01
MO Center= -2.1D+00, -5.1D-01, 5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333558 1 C s 35 0.289920 2 C s
68 -0.145113 3 O s 64 -0.135219 3 O s
10 0.130388 1 C s 2 -0.124208 1 C s
93 -0.124047 4 Si s 31 -0.101385 2 C s
92 -0.085957 4 Si s 1 -0.083304 1 C s
Vector 14 Occ=2.000000D+00 E=-7.115716D-01
MO Center= 1.1D+00, 1.6D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.243110 5 C s 159 0.242576 6 C s
188 0.228264 7 C s 92 0.187159 4 Si s
91 -0.107626 4 Si s 134 0.106169 5 C s
163 0.106087 6 C s 6 0.099959 1 C s
192 0.098214 7 C s 109 0.089569 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.809207D-01
MO Center= 1.6D+00, -2.6D-01, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.329602 5 C s 159 -0.318259 6 C s
126 -0.118311 5 C s 134 0.114809 5 C s
155 0.114253 6 C s 163 -0.110942 6 C s
125 -0.078671 5 C s 273 0.077798 14 H s
283 0.077975 15 H s 263 0.077215 13 H s
Vector 16 Occ=2.000000D+00 E=-6.802869D-01
MO Center= 1.2D+00, 8.0D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376094 7 C s 159 -0.193275 6 C s
130 -0.172723 5 C s 184 -0.135050 7 C s
192 0.129283 7 C s 183 -0.089787 7 C s
343 0.089608 21 H s 323 0.087757 19 H s
333 0.087727 20 H s 322 0.076301 19 H s
Vector 17 Occ=2.000000D+00 E=-6.157361D-01
MO Center= -2.0D+00, -5.2D-01, 5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315333 2 C s 6 -0.275730 1 C s
68 -0.137014 3 O s 93 -0.135083 4 Si s
64 -0.111154 3 O s 31 -0.106515 2 C s
243 0.099625 11 H s 253 0.099613 12 H s
2 0.096719 1 C s 10 -0.089286 1 C s
Vector 18 Occ=2.000000D+00 E=-5.152539D-01
MO Center= -7.7D-01, -2.5D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246176 4 Si s 65 0.232827 3 O px
92 0.221681 4 Si s 69 0.219019 3 O px
109 0.163240 4 Si s 61 0.158207 3 O px
38 0.148976 2 C pz 91 -0.147336 4 Si s
37 -0.119801 2 C py 43 -0.103675 2 C s
Vector 19 Occ=2.000000D+00 E=-4.718545D-01
MO Center= -1.7D+00, -5.9D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183662 2 C py 38 0.147824 2 C pz
243 -0.143383 11 H s 253 0.143372 12 H s
33 0.130087 2 C py 66 0.112423 3 O py
8 0.111808 1 C py 34 0.104704 2 C pz
242 -0.102164 11 H s 252 0.102154 12 H s
Vector 20 Occ=2.000000D+00 E=-4.327461D-01
MO Center= 8.5D-01, 1.6D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.287275 4 Si s 109 0.253843 4 Si s
91 -0.146376 4 Si s 161 0.139257 6 C py
133 -0.132115 5 C pz 103 0.118260 4 Si px
138 -0.106571 5 C s 165 0.106639 6 C py
167 -0.106622 6 C s 196 -0.101889 7 C s
Vector 21 Occ=2.000000D+00 E=-4.225775D-01
MO Center= -6.4D-01, -2.6D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.179888 2 C px 7 -0.159205 1 C px
67 0.146721 3 O pz 71 0.126233 3 O pz
32 0.121945 2 C px 66 -0.117175 3 O py
40 0.114837 2 C px 3 -0.110384 1 C px
63 0.100628 3 O pz 70 -0.100597 3 O py
Vector 22 Occ=2.000000D+00 E=-4.100709D-01
MO Center= 9.8D-01, 6.6D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159787 7 C py 333 -0.152891 20 H s
323 0.151087 19 H s 191 0.130301 7 C pz
186 0.115260 7 C py 332 -0.106592 20 H s
322 0.105382 19 H s 162 0.102386 6 C pz
194 0.100840 7 C py 263 -0.098985 13 H s
Vector 23 Occ=2.000000D+00 E=-4.055771D-01
MO Center= 7.9D-01, -2.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.141846 14 H s 313 0.140919 18 H s
162 -0.127092 6 C pz 131 -0.125083 5 C px
132 0.122677 5 C py 160 -0.120966 6 C px
272 0.099634 14 H s 312 0.098977 18 H s
283 -0.098255 15 H s 303 -0.097372 17 H s
Vector 24 Occ=2.000000D+00 E=-4.045889D-01
MO Center= -1.8D-01, -7.0D-02, 8.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.147043 8 H s 189 0.135390 7 C px
92 -0.130999 4 Si s 343 0.125873 21 H s
7 -0.121460 1 C px 212 0.105225 8 H s
185 0.097329 7 C px 162 -0.096815 6 C pz
36 0.095806 2 C px 132 0.096057 5 C py
Vector 25 Occ=2.000000D+00 E=-3.953256D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173390 6 C px 131 0.171773 5 C px
303 -0.165814 17 H s 283 0.163315 15 H s
156 -0.124055 6 C px 127 0.122919 5 C px
164 -0.117799 6 C px 302 -0.117877 17 H s
135 0.116911 5 C px 282 0.116109 15 H s
Vector 26 Occ=2.000000D+00 E=-3.874823D-01
MO Center= 7.6D-01, 5.4D-01, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.203523 7 C px 343 0.172449 21 H s
185 0.144496 7 C px 193 0.143448 7 C px
342 0.126897 21 H s 36 -0.115316 2 C px
40 -0.092293 2 C px 7 0.091202 1 C px
131 -0.090253 5 C px 283 -0.090001 15 H s
Vector 27 Occ=2.000000D+00 E=-3.828863D-01
MO Center= 1.2D+00, 3.1D-01, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159813 6 C pz 132 0.151100 5 C py
190 -0.137388 7 C py 333 0.130219 20 H s
323 -0.128485 19 H s 166 0.120836 6 C pz
313 -0.121273 18 H s 273 0.120532 14 H s
263 -0.117326 13 H s 293 0.117348 16 H s
Vector 28 Occ=2.000000D+00 E=-3.750275D-01
MO Center= -1.4D+00, -2.5D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.172894 8 H s 9 0.158743 1 C pz
92 0.129274 4 Si s 8 -0.128289 1 C py
212 0.121340 8 H s 5 0.114241 1 C pz
65 -0.112936 3 O px 69 -0.109907 3 O px
13 0.107010 1 C pz 189 -0.102087 7 C px
Vector 29 Occ=2.000000D+00 E=-3.695439D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174342 1 C py 223 -0.163787 9 H s
233 0.163503 10 H s 9 0.140603 1 C pz
4 0.124396 1 C py 12 0.119631 1 C py
222 -0.120219 9 H s 232 0.120020 10 H s
66 -0.116123 3 O py 70 -0.110576 3 O py
Vector 30 Occ=2.000000D+00 E=-3.192627D-01
MO Center= -3.5D-01, 2.5D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.222747 3 O px 65 0.201745 3 O px
191 -0.154727 7 C pz 7 0.146554 1 C px
61 0.137765 3 O px 72 -0.133800 3 O s
105 0.128760 4 Si pz 190 0.126721 7 C py
36 -0.122108 2 C px 195 -0.122550 7 C pz
Vector 31 Occ=2.000000D+00 E=-3.159562D-01
MO Center= 3.3D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.159021 6 C py 104 0.148914 4 Si py
133 -0.141634 5 C pz 165 -0.126929 6 C py
66 0.124749 3 O py 70 0.124060 3 O py
105 0.119691 4 Si pz 137 -0.113220 5 C pz
157 -0.104293 6 C py 67 0.100399 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.904868D-01
MO Center= 2.5D-01, 2.4D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.202879 2 C s 69 -0.172549 3 O px
65 -0.159788 3 O px 71 -0.149768 3 O pz
14 -0.147149 1 C s 191 -0.147081 7 C pz
67 -0.143592 3 O pz 195 -0.122479 7 C pz
190 0.120682 7 C py 70 0.116250 3 O py
Vector 33 Occ=2.000000D+00 E=-2.701476D-01
MO Center= -1.6D-01, -1.7D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.250878 3 O py 66 0.249456 3 O py
67 0.200471 3 O pz 71 0.201403 3 O pz
62 0.172407 3 O py 63 0.138543 3 O pz
161 0.131173 6 C py 133 0.122814 5 C pz
120 -0.113002 4 Si dxy 165 0.108405 6 C py
Vector 34 Occ=0.000000D+00 E=-1.340085D-02
MO Center= 9.8D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.402066 4 Si s 14 1.499465 1 C s
285 -1.092894 15 H s 305 -1.097432 17 H s
110 0.970114 4 Si px 265 -0.956659 13 H s
295 -0.952665 16 H s 345 -0.937244 21 H s
275 -0.807076 14 H s 315 -0.798723 18 H s
Vector 35 Occ=0.000000D+00 E= 3.003585D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.767630 1 C s 109 -4.202316 4 Si s
215 -1.404377 8 H s 345 1.388989 21 H s
110 -1.292276 4 Si px 305 1.124717 17 H s
285 1.117738 15 H s 196 -0.952068 7 C s
245 -0.935593 11 H s 255 -0.935619 12 H s
Vector 36 Occ=0.000000D+00 E= 9.293995D-03
MO Center= 6.5D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.870475 6 C s 138 2.821817 5 C s
275 -1.641104 14 H s 315 1.630947 18 H s
295 0.983876 16 H s 305 0.969527 17 H s
285 -0.960814 15 H s 265 -0.953498 13 H s
111 0.901351 4 Si py 245 0.806001 11 H s
Vector 37 Occ=0.000000D+00 E= 9.816734D-03
MO Center= -5.0D-01, 1.8D-01, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.608940 1 C s 43 -2.251152 2 C s
196 2.092413 7 C s 325 -1.448755 19 H s
335 -1.449470 20 H s 265 1.297445 13 H s
295 1.266431 16 H s 138 -1.219242 5 C s
225 -1.164475 9 H s 235 -1.155245 10 H s
Vector 38 Occ=0.000000D+00 E= 2.699260D-02
MO Center= 8.1D-01, 1.8D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.702119 4 Si s 14 4.655590 1 C s
43 -4.625579 2 C s 196 -4.153671 7 C s
285 -2.420548 15 H s 305 -2.404014 17 H s
245 1.249986 11 H s 255 1.255540 12 H s
325 1.212425 19 H s 335 1.204716 20 H s
Vector 39 Occ=0.000000D+00 E= 3.030287D-02
MO Center= 5.4D-03, 1.2D-01, -1.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.778569 21 H s 109 2.418822 4 Si s
215 2.327323 8 H s 112 2.313816 4 Si pz
275 -2.086473 14 H s 315 -2.067775 18 H s
111 -1.872437 4 Si py 196 -1.793588 7 C s
44 -1.482997 2 C px 14 -1.469222 1 C s
Vector 40 Occ=0.000000D+00 E= 3.500428D-02
MO Center= -2.9D-01, -3.5D-01, 4.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.609748 6 C s 138 3.520716 5 C s
255 2.476611 12 H s 245 -2.462784 11 H s
305 2.202038 17 H s 285 -2.186358 15 H s
225 -1.705513 9 H s 235 1.661405 10 H s
265 -1.276669 13 H s 295 1.242266 16 H s
Vector 41 Occ=0.000000D+00 E= 3.845449D-02
MO Center= 2.4D-01, 3.9D-01, -5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.815198 19 H s 335 -2.807979 20 H s
138 2.552489 5 C s 167 -2.418054 6 C s
315 -1.890405 18 H s 275 1.833088 14 H s
255 -1.769396 12 H s 245 1.740798 11 H s
111 -1.653044 4 Si py 295 1.426965 16 H s
Vector 42 Occ=0.000000D+00 E= 4.132529D-02
MO Center= 2.6D-02, -5.0D-01, 6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.833976 1 C s 43 -6.941355 2 C s
265 -2.650957 13 H s 44 2.629720 2 C px
295 -2.578057 16 H s 275 2.148260 14 H s
315 2.114823 18 H s 245 1.839488 11 H s
255 1.807647 12 H s 15 1.765552 1 C px
Vector 43 Occ=0.000000D+00 E= 4.966277D-02
MO Center= -1.3D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.399394 4 Si s 43 -8.042325 2 C s
215 -3.598251 8 H s 14 3.517906 1 C s
196 -3.299690 7 C s 275 -2.453356 14 H s
315 -2.387383 18 H s 255 1.439855 12 H s
245 1.383716 11 H s 225 1.218214 9 H s
Vector 44 Occ=0.000000D+00 E= 5.953033D-02
MO Center= 5.1D-01, 5.4D-01, -6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.991504 4 Si s 43 -6.027757 2 C s
345 -4.385996 21 H s 14 3.631186 1 C s
167 -3.058760 6 C s 138 -3.038531 5 C s
215 2.106417 8 H s 295 -2.114515 16 H s
265 -2.049985 13 H s 112 1.993678 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.304474D-02
MO Center= 2.8D-01, -5.7D-02, 5.2D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.915375 17 H s 285 3.851886 15 H s
225 -2.379257 9 H s 235 2.367149 10 H s
275 -1.779862 14 H s 315 1.785665 18 H s
295 1.619445 16 H s 265 -1.597185 13 H s
168 1.364034 6 C px 139 -1.345817 5 C px
Vector 46 Occ=0.000000D+00 E= 7.077777D-02
MO Center= 1.6D-01, 6.0D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.839031 20 H s 325 -3.795447 19 H s
275 3.625254 14 H s 315 -3.638926 18 H s
255 -2.219656 12 H s 245 2.200634 11 H s
138 -1.963390 5 C s 167 1.865557 6 C s
265 -1.703542 13 H s 295 1.692648 16 H s
Vector 47 Occ=0.000000D+00 E= 7.191753D-02
MO Center= 1.4D-01, -1.7D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.987536 4 Si s 43 3.196247 2 C s
285 -2.834469 15 H s 305 -2.793154 17 H s
72 -2.777992 3 O s 14 -1.705860 1 C s
106 -1.604104 4 Si px 167 -1.530766 6 C s
215 1.426091 8 H s 138 -1.357675 5 C s
Vector 48 Occ=0.000000D+00 E= 7.422383D-02
MO Center= 1.6D+00, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.936239 4 Si s 138 -7.687631 5 C s
167 -7.385383 6 C s 110 6.461556 4 Si px
196 -4.146400 7 C s 285 -3.315541 15 H s
305 -3.191839 17 H s 14 -2.585402 1 C s
345 -2.449891 21 H s 169 -2.214769 6 C py
Vector 49 Occ=0.000000D+00 E= 7.623221D-02
MO Center= -4.5D-01, -7.6D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.686406 11 H s 255 -4.653292 12 H s
265 4.534162 13 H s 295 -4.326060 16 H s
225 -3.025437 9 H s 235 3.015421 10 H s
167 2.761316 6 C s 45 2.289871 2 C py
138 -1.884694 5 C s 109 -1.828915 4 Si s
Vector 50 Occ=0.000000D+00 E= 8.253273D-02
MO Center= -2.5D-01, -1.6D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.025217 4 Si s 110 5.571309 4 Si px
43 4.374465 2 C s 14 -3.672684 1 C s
345 -3.274495 21 H s 196 -3.058461 7 C s
138 -2.829371 5 C s 167 -2.737706 6 C s
46 -2.465350 2 C pz 45 1.972614 2 C py
Vector 51 Occ=0.000000D+00 E= 9.212178D-02
MO Center= 8.1D-02, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.345389 4 Si pz 111 -9.931711 4 Si py
109 9.137156 4 Si s 14 -7.176887 1 C s
167 -4.168359 6 C s 196 4.140800 7 C s
138 -4.109580 5 C s 335 3.950490 20 H s
325 3.927174 19 H s 44 -3.889444 2 C px
Vector 52 Occ=0.000000D+00 E= 9.630239D-02
MO Center= -6.6D-02, 3.0D-02, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.167971 4 Si py 112 5.396571 4 Si pz
315 3.375847 18 H s 275 -2.821520 14 H s
295 2.171599 16 H s 265 -1.804285 13 H s
335 1.755938 20 H s 325 -1.720986 19 H s
109 -1.272518 4 Si s 169 1.195030 6 C py
Vector 53 Occ=0.000000D+00 E= 9.664723D-02
MO Center= 5.6D-01, -3.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.644482 2 C s 110 6.231958 4 Si px
111 4.154454 4 Si py 109 3.413318 4 Si s
345 -3.183210 21 H s 112 -3.137851 4 Si pz
14 -2.963224 1 C s 275 -2.440898 14 H s
44 1.869365 2 C px 15 -1.844063 1 C px
Vector 54 Occ=0.000000D+00 E= 1.013809D-01
MO Center= 8.8D-01, 4.8D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.181252 4 Si s 112 4.343008 4 Si pz
138 -4.177655 5 C s 196 -3.920532 7 C s
167 -3.885906 6 C s 110 3.184352 4 Si px
43 -3.119312 2 C s 141 2.965309 5 C pz
265 -2.960487 13 H s 111 -2.943796 4 Si py
Vector 55 Occ=0.000000D+00 E= 1.040485D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.500872 6 C s 138 5.241695 5 C s
111 -2.963470 4 Si py 169 -2.470251 6 C py
295 -2.461258 16 H s 285 -2.424439 15 H s
112 -2.373743 4 Si pz 141 -2.251255 5 C pz
305 2.241639 17 H s 265 2.168417 13 H s
Vector 56 Occ=0.000000D+00 E= 1.119707D-01
MO Center= -4.4D-01, -3.5D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.483658 4 Si s 14 13.272078 1 C s
43 -7.784875 2 C s 15 3.026204 1 C px
44 2.754734 2 C px 245 -2.574444 11 H s
255 -2.477081 12 H s 112 2.357489 4 Si pz
315 -2.078913 18 H s 275 -2.062801 14 H s
Vector 57 Occ=0.000000D+00 E= 1.209498D-01
MO Center= -1.8D+00, -2.1D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.827100 4 Si s 14 -10.100774 1 C s
44 -8.387695 2 C px 43 8.058538 2 C s
15 -5.598773 1 C px 225 -2.946695 9 H s
17 -2.748652 1 C pz 235 -2.652687 10 H s
345 -2.425210 21 H s 295 -2.327510 16 H s
Vector 58 Occ=0.000000D+00 E= 1.227770D-01
MO Center= -7.5D-01, -4.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.876413 4 Si py 235 -3.648863 10 H s
16 3.372969 1 C py 225 3.325070 9 H s
112 3.288396 4 Si pz 305 2.886165 17 H s
285 -2.709510 15 H s 45 -2.430717 2 C py
17 2.383461 1 C pz 168 -2.291484 6 C px
Vector 59 Occ=0.000000D+00 E= 1.277711D-01
MO Center= -6.2D-03, -1.3D-01, 1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.815688 4 Si s 43 -11.628402 2 C s
110 5.118448 4 Si px 345 -4.240321 21 H s
285 -4.048745 15 H s 305 -4.004211 17 H s
167 -3.865997 6 C s 138 -3.840675 5 C s
255 3.437028 12 H s 245 3.388567 11 H s
Vector 60 Occ=0.000000D+00 E= 1.354271D-01
MO Center= -1.0D+00, -4.2D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.716686 1 C s 196 -5.383915 7 C s
215 -3.193440 8 H s 265 3.054372 13 H s
295 2.994566 16 H s 255 2.889281 12 H s
245 2.869697 11 H s 285 -2.394450 15 H s
305 -2.344689 17 H s 110 2.294893 4 Si px
Vector 61 Occ=0.000000D+00 E= 1.410555D-01
MO Center= 4.0D-01, -5.9D-01, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.862898 5 C s 167 -10.694334 6 C s
111 -5.065088 4 Si py 112 -4.342256 4 Si pz
245 3.049434 11 H s 255 -3.049770 12 H s
295 2.895432 16 H s 265 -2.831458 13 H s
335 -1.817623 20 H s 139 -1.808383 5 C px
Vector 62 Occ=0.000000D+00 E= 1.467133D-01
MO Center= -3.2D-01, 6.1D-02, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -8.488159 5 C s 14 8.397438 1 C s
325 -5.615226 19 H s 43 -5.279758 2 C s
111 4.598575 4 Si py 315 4.493573 18 H s
335 3.688870 20 H s 44 3.336571 2 C px
225 3.278929 9 H s 112 3.201256 4 Si pz
Vector 63 Occ=0.000000D+00 E= 1.467632D-01
MO Center= -8.6D-01, 2.2D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.009996 1 C s 43 -10.120957 2 C s
44 8.487753 2 C px 167 -8.376293 6 C s
109 6.178994 4 Si s 275 5.247795 14 H s
215 -4.259671 8 H s 110 4.145274 4 Si px
112 -4.118672 4 Si pz 138 -3.816944 5 C s
Vector 64 Occ=0.000000D+00 E= 1.483448D-01
MO Center= 1.3D+00, 4.3D-01, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.739820 7 C s 43 -13.321094 2 C s
112 8.624973 4 Si pz 111 -7.834552 4 Si py
110 -6.718423 4 Si px 14 4.929016 1 C s
167 -3.998607 6 C s 305 3.443999 17 H s
285 3.350293 15 H s 138 -3.071517 5 C s
Vector 65 Occ=0.000000D+00 E= 1.536611D-01
MO Center= -9.2D-01, 2.9D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.058310 1 C s 43 -11.943321 2 C s
109 7.355137 4 Si s 110 5.558929 4 Si px
44 5.176580 2 C px 167 -4.770545 6 C s
138 -4.668012 5 C s 15 4.488329 1 C px
196 -3.590420 7 C s 215 3.602441 8 H s
Vector 66 Occ=0.000000D+00 E= 1.578012D-01
MO Center= 8.0D-01, -3.7D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.297370 2 C s 14 -11.501736 1 C s
112 -10.188554 4 Si pz 111 8.928293 4 Si py
345 -6.042306 21 H s 265 5.941024 13 H s
295 5.927489 16 H s 110 5.272598 4 Si px
245 -4.496408 11 H s 196 -4.438154 7 C s
Vector 67 Occ=0.000000D+00 E= 1.585709D-01
MO Center= 8.1D-01, -2.2D-01, 5.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.577152 14 H s 315 6.318926 18 H s
255 6.145672 12 H s 245 -5.632071 11 H s
112 5.309582 4 Si pz 111 4.560961 4 Si py
140 4.518996 5 C py 170 3.702477 6 C pz
305 3.302384 17 H s 285 -3.207231 15 H s
Vector 68 Occ=0.000000D+00 E= 1.668680D-01
MO Center= 7.3D-01, -2.7D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.001763 5 C s 167 -11.012438 6 C s
169 -4.904321 6 C py 141 -4.244541 5 C pz
45 -3.791383 2 C py 140 -3.693913 5 C py
315 -3.223702 18 H s 46 -3.040569 2 C pz
275 3.020599 14 H s 170 -2.888292 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.705444D-01
MO Center= -1.2D+00, -1.7D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -21.601920 4 Si s 43 20.562175 2 C s
14 -13.408904 1 C s 196 12.976927 7 C s
345 5.003757 21 H s 275 4.021772 14 H s
197 -3.860525 7 C px 112 3.709905 4 Si pz
315 3.627138 18 H s 215 3.607316 8 H s
Vector 70 Occ=0.000000D+00 E= 1.720096D-01
MO Center= 8.3D-01, 9.5D-02, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 58.570850 4 Si s 138 -16.805326 5 C s
167 -15.780143 6 C s 14 -14.559828 1 C s
196 -13.825359 7 C s 112 12.739253 4 Si pz
111 -10.205495 4 Si py 44 -7.121671 2 C px
140 6.743754 5 C py 305 -5.132604 17 H s
Vector 71 Occ=0.000000D+00 E= 1.731882D-01
MO Center= 9.6D-01, -2.0D-01, -2.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.107000 4 Si s 167 -6.175603 6 C s
295 6.161143 16 H s 170 -5.801793 6 C pz
265 -5.801588 13 H s 315 -5.150808 18 H s
325 -5.019247 19 H s 198 4.971185 7 C py
335 4.864124 20 H s 275 3.824415 14 H s
Vector 72 Occ=0.000000D+00 E= 1.816214D-01
MO Center= 1.3D+00, 8.1D-01, -8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.700110 4 Si s 112 17.981568 4 Si pz
167 -15.435805 6 C s 111 -14.883395 4 Si py
138 -14.890138 5 C s 14 -12.970850 1 C s
196 11.665031 7 C s 44 -8.752130 2 C px
325 6.099612 19 H s 335 5.761217 20 H s
Vector 73 Occ=0.000000D+00 E= 1.841915D-01
MO Center= 3.2D-01, -2.6D-01, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.838779 17 H s 285 6.766797 15 H s
138 -4.476011 5 C s 168 4.447797 6 C px
265 -4.235431 13 H s 109 4.009982 4 Si s
139 -3.772591 5 C px 245 -3.589020 11 H s
255 3.563666 12 H s 45 -3.514763 2 C py
Vector 74 Occ=0.000000D+00 E= 1.843624D-01
MO Center= 3.1D-01, 3.3D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.725870 4 Si px 197 -5.097180 7 C px
106 -3.723837 4 Si px 139 -3.664460 5 C px
44 -3.154954 2 C px 168 -3.064109 6 C px
15 2.552263 1 C px 43 2.027749 2 C s
167 1.829126 6 C s 245 -1.700449 11 H s
Vector 75 Occ=0.000000D+00 E= 1.865063D-01
MO Center= 4.1D-01, -7.2D-02, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.519998 4 Si s 138 -25.615672 5 C s
167 -25.663200 6 C s 43 -16.272980 2 C s
112 11.686339 4 Si pz 111 -9.473932 4 Si py
169 -8.666008 6 C py 141 8.092378 5 C pz
110 7.236690 4 Si px 295 -6.213602 16 H s
Vector 76 Occ=0.000000D+00 E= 1.915689D-01
MO Center= -2.6D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.573896 5 C s 167 -6.970432 6 C s
335 -5.565621 20 H s 325 5.268149 19 H s
245 2.978980 11 H s 315 2.917393 18 H s
255 -2.806888 12 H s 275 -2.800529 14 H s
198 -2.721659 7 C py 45 2.608383 2 C py
Vector 77 Occ=0.000000D+00 E= 1.969507D-01
MO Center= 7.5D-01, -6.5D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.285460 16 H s 265 6.104299 13 H s
245 4.659920 11 H s 255 -4.622612 12 H s
111 -4.525832 4 Si py 138 -3.660923 5 C s
112 -3.303228 4 Si pz 167 2.935091 6 C s
45 2.814166 2 C py 170 2.569112 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.033018D-01
MO Center= -1.5D-01, -8.3D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.137983 1 C s 109 -28.543052 4 Si s
43 -20.553479 2 C s 112 -19.015766 4 Si pz
167 18.266151 6 C s 138 17.772910 5 C s
111 15.454679 4 Si py 44 15.303594 2 C px
196 -12.317638 7 C s 15 7.554423 1 C px
Vector 79 Occ=0.000000D+00 E= 2.094915D-01
MO Center= -1.5D+00, -3.0D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.318976 11 H s 255 -5.285970 12 H s
45 3.848118 2 C py 225 -3.661922 9 H s
235 3.670844 10 H s 46 3.090836 2 C pz
295 -2.741284 16 H s 265 2.667018 13 H s
16 -2.060491 1 C py 167 1.699183 6 C s
Vector 80 Occ=0.000000D+00 E= 2.137427D-01
MO Center= 1.8D-02, -2.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.547126 4 Si pz 196 24.638423 7 C s
111 -23.555636 4 Si py 109 22.029553 4 Si s
14 -15.546390 1 C s 44 -15.230431 2 C px
167 -14.072612 6 C s 138 -13.866664 5 C s
43 -8.423244 2 C s 110 -6.657372 4 Si px
Vector 81 Occ=0.000000D+00 E= 2.257573D-01
MO Center= 6.4D-01, -3.7D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.044539 4 Si py 274 -2.784909 14 H s
275 -2.745996 14 H s 314 2.758042 18 H s
315 2.696685 18 H s 140 2.639035 5 C py
112 2.564224 4 Si pz 170 2.529767 6 C pz
225 2.511767 9 H s 235 -2.506514 10 H s
Vector 82 Occ=0.000000D+00 E= 2.389191D-01
MO Center= -1.2D-01, -1.8D-02, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.347314 4 Si s 14 -23.177920 1 C s
43 19.965184 2 C s 44 -8.213837 2 C px
15 -7.683710 1 C px 196 -7.217984 7 C s
110 6.625561 4 Si px 72 -5.414863 3 O s
167 -4.705977 6 C s 345 -4.666970 21 H s
Vector 83 Occ=0.000000D+00 E= 2.427936D-01
MO Center= -5.8D-01, -4.1D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.477107 2 C s 14 -11.660361 1 C s
196 -8.798389 7 C s 112 -7.777486 4 Si pz
110 7.184508 4 Si px 111 7.125616 4 Si py
109 5.908702 4 Si s 72 -4.000247 3 O s
15 -3.624910 1 C px 44 3.448774 2 C px
Vector 84 Occ=0.000000D+00 E= 2.442793D-01
MO Center= -2.2D-01, -2.7D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 58.717341 4 Si s 43 -30.113126 2 C s
14 23.252775 1 C s 167 -14.982543 6 C s
138 -14.706563 5 C s 110 8.007316 4 Si px
196 -7.216881 7 C s 15 6.651472 1 C px
169 -5.883344 6 C py 44 5.770073 2 C px
Vector 85 Occ=0.000000D+00 E= 2.472993D-01
MO Center= -2.3D-01, 4.5D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.636970 4 Si py 112 10.110525 4 Si pz
138 -5.837133 5 C s 45 -5.024762 2 C py
167 4.723810 6 C s 275 -4.297925 14 H s
315 4.145592 18 H s 141 4.015620 5 C pz
46 -3.988936 2 C pz 325 -3.894271 19 H s
Vector 86 Occ=0.000000D+00 E= 2.711909D-01
MO Center= -1.2D+00, -5.7D-01, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 43.084424 4 Si s 14 -17.204527 1 C s
44 -15.216048 2 C px 167 -10.191954 6 C s
138 -10.069754 5 C s 112 5.155688 4 Si pz
72 5.059310 3 O s 15 -4.956310 1 C px
111 -4.175478 4 Si py 110 -4.102203 4 Si px
Vector 87 Occ=0.000000D+00 E= 2.938211D-01
MO Center= -2.2D+00, -2.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.494739 1 C s 43 -18.933326 2 C s
109 15.453797 4 Si s 196 7.928708 7 C s
167 -7.797884 6 C s 138 -7.658386 5 C s
10 7.141281 1 C s 112 6.719054 4 Si pz
111 -5.420278 4 Si py 214 -4.266120 8 H s
Vector 88 Occ=0.000000D+00 E= 3.033481D-01
MO Center= -6.8D-01, -1.2D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.450218 2 C s 14 -18.015516 1 C s
109 -13.850617 4 Si s 39 9.758772 2 C s
196 7.752878 7 C s 72 -4.036983 3 O s
10 -3.621758 1 C s 75 -3.213764 3 O pz
244 -3.177176 11 H s 245 -3.127152 11 H s
Vector 89 Occ=0.000000D+00 E= 3.137987D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.514934 5 C s 167 -26.433160 6 C s
169 -7.653892 6 C py 141 -6.979120 5 C pz
111 -5.035385 4 Si py 284 -4.647875 15 H s
304 4.624153 17 H s 107 -4.324467 4 Si py
112 -4.046337 4 Si pz 134 3.900672 5 C s
Vector 90 Occ=0.000000D+00 E= 3.229082D-01
MO Center= 1.0D-01, -4.1D-02, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.469497 4 Si s 14 -16.201310 1 C s
44 -10.199877 2 C px 196 -9.560157 7 C s
167 -6.598138 6 C s 112 6.129260 4 Si pz
111 -5.377995 4 Si py 138 -5.400106 5 C s
72 -5.226486 3 O s 93 3.661985 4 Si s
Vector 91 Occ=0.000000D+00 E= 3.292930D-01
MO Center= -3.4D-01, 1.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.129689 11 H s 255 -2.999652 12 H s
45 2.935540 2 C py 74 -2.806658 3 O py
108 2.367629 4 Si pz 46 2.228467 2 C pz
75 -2.194869 3 O pz 107 2.156200 4 Si py
196 2.024877 7 C s 112 1.901576 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.336089D-01
MO Center= 1.0D+00, 7.5D-01, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 38.741591 7 C s 138 -24.977668 5 C s
167 -24.793416 6 C s 14 -20.787912 1 C s
112 19.193500 4 Si pz 109 17.581823 4 Si s
111 -15.686138 4 Si py 44 -10.174989 2 C px
199 10.012859 7 C pz 198 -7.989634 7 C py
Vector 93 Occ=0.000000D+00 E= 3.506802D-01
MO Center= -6.0D-01, 4.2D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.601023 2 C s 196 -14.545986 7 C s
112 -6.431746 4 Si pz 109 -6.250763 4 Si s
14 5.854506 1 C s 111 5.187640 4 Si py
44 4.328156 2 C px 73 3.717597 3 O px
192 -3.547990 7 C s 72 -3.433277 3 O s
Vector 94 Occ=0.000000D+00 E= 3.589459D-01
MO Center= 4.3D-01, -1.1D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.451599 5 C s 167 13.243409 6 C s
14 -9.724325 1 C s 93 -9.768446 4 Si s
109 -9.092134 4 Si s 196 7.367231 7 C s
44 -4.582311 2 C px 192 3.910526 7 C s
274 -3.841639 14 H s 314 -3.759948 18 H s
Vector 95 Occ=0.000000D+00 E= 3.644918D-01
MO Center= 7.6D-01, 5.3D-03, 2.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.433490 6 C s 138 12.847414 5 C s
111 -3.598774 4 Si py 335 -3.025068 20 H s
325 3.006751 19 H s 112 -2.987392 4 Si pz
107 2.971098 4 Si py 294 2.699689 16 H s
295 2.667969 16 H s 265 -2.644078 13 H s
Vector 96 Occ=0.000000D+00 E= 3.760729D-01
MO Center= 9.5D-01, -1.3D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.882707 4 Si s 138 -19.116358 5 C s
167 -18.739369 6 C s 43 -15.316975 2 C s
14 -10.662447 1 C s 112 10.327463 4 Si pz
72 9.173742 3 O s 111 -8.397485 4 Si py
44 -8.265227 2 C px 106 7.391199 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.854153D-01
MO Center= -6.4D-02, 2.1D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.469754 2 C s 109 -9.562240 4 Si s
72 -5.656064 3 O s 14 -5.621655 1 C s
196 4.162983 7 C s 106 3.316644 4 Si px
108 -3.022503 4 Si pz 107 2.626917 4 Si py
46 -2.203275 2 C pz 15 -2.088428 1 C px
Vector 98 Occ=0.000000D+00 E= 3.972199D-01
MO Center= 1.7D-02, -4.1D-02, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.150801 5 C s 167 -7.814316 6 C s
107 -3.817523 4 Si py 45 -3.500952 2 C py
108 -3.180710 4 Si pz 111 -2.995740 4 Si py
46 -2.817807 2 C pz 169 -2.785423 6 C py
112 -2.551209 4 Si pz 141 -2.545015 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.061502D-01
MO Center= -9.6D-01, 1.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.941245 5 C s 167 13.998270 6 C s
196 -13.273139 7 C s 109 -10.285367 4 Si s
73 -5.624166 3 O px 112 -5.406183 4 Si pz
110 -4.845224 4 Si px 111 4.393434 4 Si py
344 3.421738 21 H s 168 -3.303942 6 C px
Vector 100 Occ=0.000000D+00 E= 4.311213D-01
MO Center= -7.7D-01, -3.7D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.395366 2 C s 14 20.836232 1 C s
93 -11.858036 4 Si s 72 8.944878 3 O s
110 -7.316776 4 Si px 109 -6.924522 4 Si s
10 6.026338 1 C s 196 5.871860 7 C s
44 5.109747 2 C px 106 4.931268 4 Si px
Vector 101 Occ=0.000000D+00 E= 4.417156D-01
MO Center= 1.0D+00, 2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 23.087801 4 Si s 109 19.935119 4 Si s
72 -11.152386 3 O s 110 8.138261 4 Si px
43 -8.003657 2 C s 14 7.306572 1 C s
106 -7.342608 4 Si px 73 -6.429523 3 O px
167 -5.638304 6 C s 138 -5.426826 5 C s
Vector 102 Occ=0.000000D+00 E= 4.454312D-01
MO Center= -1.4D+00, -3.1D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.094894 6 C s 138 6.055601 5 C s
134 -4.749915 5 C s 163 4.694385 6 C s
107 2.689509 4 Si py 295 2.636209 16 H s
111 -2.573570 4 Si py 255 2.526524 12 H s
265 -2.528534 13 H s 245 -2.459509 11 H s
Vector 103 Occ=0.000000D+00 E= 4.510208D-01
MO Center= -1.0D+00, 1.2D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.228494 7 C s 43 -12.308637 2 C s
112 9.680353 4 Si pz 109 8.537650 4 Si s
111 -8.111386 4 Si py 72 7.754423 3 O s
167 -7.303567 6 C s 138 -7.108220 5 C s
39 -6.734464 2 C s 93 -6.053735 4 Si s
Vector 104 Occ=0.000000D+00 E= 4.659610D-01
MO Center= 1.3D-01, 5.7D-02, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.725067 5 C s 163 -4.664326 6 C s
111 4.563786 4 Si py 112 4.031060 4 Si pz
245 -3.627629 11 H s 255 3.614800 12 H s
45 -3.407433 2 C py 138 -2.975417 5 C s
167 2.748790 6 C s 46 -2.681779 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.020708D-01
MO Center= -4.3D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.477752 4 Si py 112 2.149634 4 Si pz
325 -1.712593 19 H s 305 1.699404 17 H s
285 -1.666395 15 H s 335 1.663840 20 H s
244 -1.642334 11 H s 254 1.634672 12 H s
168 -1.573675 6 C px 139 1.548195 5 C px
Vector 106 Occ=0.000000D+00 E= 5.074259D-01
MO Center= 1.2D+00, 2.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.360754 1 C s 109 -9.066428 4 Si s
196 -8.325264 7 C s 43 -8.196092 2 C s
138 7.188159 5 C s 167 7.036553 6 C s
112 -6.259119 4 Si pz 44 5.750370 2 C px
111 5.166127 4 Si py 140 -2.982744 5 C py
Vector 107 Occ=0.000000D+00 E= 5.122174D-01
MO Center= 5.1D-01, 3.5D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.533430 2 C s 72 -4.048183 3 O s
14 -3.605252 1 C s 109 3.507192 4 Si s
43 3.403788 2 C s 112 2.721047 4 Si pz
192 -2.691655 7 C s 197 2.587851 7 C px
335 2.372541 20 H s 315 -2.307331 18 H s
Vector 108 Occ=0.000000D+00 E= 5.161156D-01
MO Center= 1.8D-01, -4.7D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.210882 4 Si s 10 11.508031 1 C s
167 7.706869 6 C s 192 -7.470403 7 C s
72 -7.282329 3 O s 138 7.203851 5 C s
14 6.372800 1 C s 39 -6.398059 2 C s
196 -4.986848 7 C s 43 -4.472543 2 C s
Vector 109 Occ=0.000000D+00 E= 5.163820D-01
MO Center= 1.3D+00, 2.7D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.264100 6 C pz 138 3.097725 5 C s
140 2.998500 5 C py 295 -2.612997 16 H s
198 -2.589912 7 C py 274 -2.423635 14 H s
324 2.310326 19 H s 199 -2.240031 7 C pz
265 2.213600 13 H s 334 -2.179338 20 H s
Vector 110 Occ=0.000000D+00 E= 5.224520D-01
MO Center= 8.0D-01, 4.7D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.247969 4 Si s 112 10.096181 4 Si pz
14 -9.444139 1 C s 111 -8.270055 4 Si py
163 5.374807 6 C s 134 5.237810 5 C s
93 -4.730944 4 Si s 138 -4.527963 5 C s
44 -4.275562 2 C px 108 -4.017587 4 Si pz
Vector 111 Occ=0.000000D+00 E= 5.238717D-01
MO Center= 1.1D+00, -1.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.112146 6 C s 138 8.713218 5 C s
107 -5.160495 4 Si py 108 -4.453452 4 Si pz
134 3.478386 5 C s 163 -2.999552 6 C s
275 -2.991714 14 H s 315 2.930469 18 H s
112 2.870417 4 Si pz 111 2.623763 4 Si py
Vector 112 Occ=0.000000D+00 E= 5.350221D-01
MO Center= 4.2D-01, -2.8D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.972148 6 C s 134 6.773792 5 C s
138 4.620877 5 C s 167 -4.489081 6 C s
305 4.042458 17 H s 285 -3.902411 15 H s
168 -2.965786 6 C px 107 -2.923804 4 Si py
139 2.904420 5 C px 108 -2.233217 4 Si pz
Vector 113 Occ=0.000000D+00 E= 5.400250D-01
MO Center= -1.4D+00, -1.5D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.941703 1 C s 43 -12.671700 2 C s
109 -10.992105 4 Si s 10 6.501351 1 C s
44 6.202087 2 C px 72 5.549630 3 O s
93 -4.313971 4 Si s 112 -3.655183 4 Si pz
39 -3.425590 2 C s 134 -3.161294 5 C s
Vector 114 Occ=0.000000D+00 E= 5.459284D-01
MO Center= 4.9D-01, -4.0D-02, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.548761 6 C s 138 -3.284130 5 C s
134 3.052501 5 C s 163 -3.029724 6 C s
111 2.628208 4 Si py 274 -2.264620 14 H s
314 2.275278 18 H s 325 -2.218976 19 H s
335 2.179328 20 H s 112 1.787103 4 Si pz
Vector 115 Occ=0.000000D+00 E= 5.531418D-01
MO Center= -1.4D+00, -4.7D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.656507 4 Si s 14 -9.882597 1 C s
39 -7.603488 2 C s 192 -7.081643 7 C s
112 6.984931 4 Si pz 93 6.885291 4 Si s
111 -5.606831 4 Si py 196 5.615692 7 C s
44 -5.359164 2 C px 138 -5.043612 5 C s
Vector 116 Occ=0.000000D+00 E= 5.619169D-01
MO Center= -1.3D+00, -1.9D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.896728 4 Si s 192 -8.008927 7 C s
39 -7.358151 2 C s 10 6.962212 1 C s
14 -4.942285 1 C s 167 -3.992136 6 C s
138 -3.910525 5 C s 112 3.653338 4 Si pz
111 -2.898913 4 Si py 163 -2.798107 6 C s
Vector 117 Occ=0.000000D+00 E= 5.667879D-01
MO Center= 5.7D-01, 1.4D-02, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.776587 4 Si s 167 -8.494883 6 C s
138 -8.377578 5 C s 192 7.507916 7 C s
39 -5.229582 2 C s 14 -5.137145 1 C s
93 4.949057 4 Si s 44 -3.894957 2 C px
134 3.173770 5 C s 110 3.087369 4 Si px
Vector 118 Occ=0.000000D+00 E= 5.702710D-01
MO Center= -8.3D-01, -5.3D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.888506 4 Si s 196 -9.534626 7 C s
192 7.311766 7 C s 93 -7.041418 4 Si s
134 6.693614 5 C s 163 6.012177 6 C s
112 -5.353125 4 Si pz 111 4.775092 4 Si py
14 4.447040 1 C s 39 -4.166777 2 C s
Vector 119 Occ=0.000000D+00 E= 5.716301D-01
MO Center= -5.5D-01, 1.9D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.586048 6 C s 109 3.261795 4 Si s
315 -2.517695 18 H s 235 2.374318 10 H s
275 2.354604 14 H s 225 -2.305253 9 H s
325 -2.281848 19 H s 112 -2.186195 4 Si pz
134 -2.022143 5 C s 198 1.963792 7 C py
Vector 120 Occ=0.000000D+00 E= 5.725484D-01
MO Center= 2.5D-01, -2.2D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.873559 4 Si s 295 2.397324 16 H s
265 -2.354931 13 H s 315 -2.293627 18 H s
275 2.179758 14 H s 170 -1.926244 6 C pz
166 1.742470 6 C pz 140 -1.721346 5 C py
225 1.711728 9 H s 235 -1.697571 10 H s
Vector 121 Occ=0.000000D+00 E= 5.818552D-01
MO Center= -1.0D+00, -1.3D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.585884 4 Si s 111 -4.941584 4 Si py
163 4.788060 6 C s 138 -3.996788 5 C s
93 -3.226476 4 Si s 192 2.784481 7 C s
295 -2.732673 16 H s 46 2.524037 2 C pz
169 -2.443535 6 C py 45 2.414340 2 C py
Vector 122 Occ=0.000000D+00 E= 5.832046D-01
MO Center= 2.7D-01, 1.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 33.925741 4 Si s 93 -13.029879 4 Si s
134 10.960930 5 C s 192 10.888877 7 C s
167 -10.401176 6 C s 163 9.848270 6 C s
138 -9.782012 5 C s 10 8.096975 1 C s
112 8.016701 4 Si pz 43 -7.534694 2 C s
Vector 123 Occ=0.000000D+00 E= 5.867167D-01
MO Center= -2.3D-01, -3.2D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.160499 1 C s 43 -8.551241 2 C s
196 -7.344219 7 C s 44 6.307517 2 C px
163 6.212372 6 C s 134 6.069113 5 C s
192 -5.132384 7 C s 10 3.758881 1 C s
39 -2.887171 2 C s 11 2.807988 1 C px
Vector 124 Occ=0.000000D+00 E= 5.940493D-01
MO Center= 4.4D-01, -2.4D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.350817 6 C s 138 5.008910 5 C s
134 3.623387 5 C s 163 -3.551631 6 C s
244 2.714343 11 H s 254 -2.687428 12 H s
295 2.698638 16 H s 265 -2.669643 13 H s
304 2.676451 17 H s 284 -2.543765 15 H s
Vector 125 Occ=0.000000D+00 E= 6.033574D-01
MO Center= 8.1D-01, -3.6D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.201626 2 C s 14 14.085456 1 C s
109 13.200597 4 Si s 196 -9.770400 7 C s
134 8.828734 5 C s 163 8.710361 6 C s
93 -8.486894 4 Si s 44 7.223430 2 C px
110 4.885231 4 Si px 112 -4.156701 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.157346D-01
MO Center= 5.5D-01, 8.5D-02, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.739059 2 C s 134 -10.455603 5 C s
138 -7.703256 5 C s 192 5.373199 7 C s
14 -5.304496 1 C s 39 5.125696 2 C s
196 3.950821 7 C s 274 3.316502 14 H s
10 -3.192679 1 C s 130 3.206079 5 C s
Vector 127 Occ=0.000000D+00 E= 6.160434D-01
MO Center= 6.4D-01, -1.9D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.251746 6 C s 43 -9.020399 2 C s
167 8.515675 6 C s 14 4.174827 1 C s
192 -4.044312 7 C s 39 -3.914993 2 C s
134 -3.540478 5 C s 159 -3.429824 6 C s
107 3.376951 4 Si py 196 -3.147738 7 C s
Vector 128 Occ=0.000000D+00 E= 6.248804D-01
MO Center= -1.2D-01, 4.9D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.612822 4 Si s 93 -11.550503 4 Si s
196 -10.166555 7 C s 72 7.676140 3 O s
39 -5.349262 2 C s 43 -4.156042 2 C s
73 3.513286 3 O px 163 3.282909 6 C s
134 3.174168 5 C s 199 -2.901291 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.504289D-01
MO Center= -3.0D-01, -3.5D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.282909 4 Si s 43 -20.472386 2 C s
167 -17.752797 6 C s 39 -16.632867 2 C s
138 -15.245963 5 C s 93 -14.997573 4 Si s
72 13.786788 3 O s 14 10.408290 1 C s
10 9.127538 1 C s 192 9.079535 7 C s
Vector 130 Occ=0.000000D+00 E= 6.525078D-01
MO Center= 4.8D-01, 2.1D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.747643 5 C s 167 -10.755638 6 C s
163 -7.372709 6 C s 134 6.680446 5 C s
274 -3.668167 14 H s 314 3.408212 18 H s
264 -2.940322 13 H s 141 -2.903733 5 C pz
169 -2.697059 6 C py 294 2.639034 16 H s
Vector 131 Occ=0.000000D+00 E= 6.602227D-01
MO Center= -3.3D-01, -1.7D-02, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.862298 2 C s 109 -19.748728 4 Si s
196 -17.608829 7 C s 39 13.451669 2 C s
138 13.467420 5 C s 167 11.796901 6 C s
112 -10.451966 4 Si pz 93 -9.569416 4 Si s
111 8.311435 4 Si py 10 8.267426 1 C s
Vector 132 Occ=0.000000D+00 E= 6.694564D-01
MO Center= -8.7D-01, -1.3D-01, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.783697 4 Si s 14 -9.134110 1 C s
196 -5.221202 7 C s 138 -3.621593 5 C s
167 -3.576173 6 C s 39 2.820630 2 C s
93 -2.676461 4 Si s 224 2.468072 9 H s
234 2.471939 10 H s 163 2.399243 6 C s
Vector 133 Occ=0.000000D+00 E= 6.857353D-01
MO Center= 9.3D-01, 7.5D-02, -5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.418445 5 C s 167 -8.849549 6 C s
134 3.733450 5 C s 163 -3.747580 6 C s
264 -2.909389 13 H s 169 -2.883236 6 C py
141 -2.854222 5 C pz 294 2.790145 16 H s
325 2.111176 19 H s 335 -2.107167 20 H s
Vector 134 Occ=0.000000D+00 E= 7.045834D-01
MO Center= 8.4D-01, 3.7D-01, -4.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.312859 4 Si s 14 -14.741736 1 C s
167 -8.190439 6 C s 138 -8.044214 5 C s
44 -7.869310 2 C px 196 7.874274 7 C s
112 6.947318 4 Si pz 111 -5.726594 4 Si py
108 4.834613 4 Si pz 10 -4.081352 1 C s
Vector 135 Occ=0.000000D+00 E= 7.076427D-01
MO Center= 1.2D+00, -1.3D-02, 1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.452811 6 C s 138 -3.242736 5 C s
107 -2.188883 4 Si py 111 2.169386 4 Si py
108 -1.892418 4 Si pz 112 1.703630 4 Si pz
164 1.659841 6 C px 135 -1.581077 5 C px
294 -1.233688 16 H s 304 -1.235507 17 H s
Vector 136 Occ=0.000000D+00 E= 7.149625D-01
MO Center= 1.0D+00, 2.5D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.737893 4 Si s 196 -14.870497 7 C s
138 -12.224861 5 C s 167 -12.026246 6 C s
43 4.984946 2 C s 93 -3.927910 4 Si s
334 3.870251 20 H s 324 3.818092 19 H s
110 3.714790 4 Si px 274 3.526459 14 H s
Vector 137 Occ=0.000000D+00 E= 7.330010D-01
MO Center= -1.5D+00, -4.2D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.977125 2 C s 39 -17.445230 2 C s
14 -16.422770 1 C s 10 11.533120 1 C s
196 5.113426 7 C s 72 4.580835 3 O s
35 4.207192 2 C s 15 -3.892614 1 C px
40 3.676554 2 C px 93 -3.420009 4 Si s
Vector 138 Occ=0.000000D+00 E= 7.482219D-01
MO Center= -5.6D-02, 2.0D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.237745 2 C s 109 -10.319458 4 Si s
196 -9.383781 7 C s 112 -8.019141 4 Si pz
14 -7.956931 1 C s 111 6.647262 4 Si py
138 6.639864 5 C s 167 6.556755 6 C s
192 4.111770 7 C s 110 3.590372 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.648483D-01
MO Center= 3.5D-01, -3.2D-01, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.159336 6 C s 138 7.963189 5 C s
163 4.789701 6 C s 134 -4.740087 5 C s
159 -1.946073 6 C s 130 1.933707 5 C s
284 -1.804109 15 H s 304 1.796091 17 H s
314 1.401887 18 H s 274 -1.353135 14 H s
Vector 140 Occ=0.000000D+00 E= 7.762593D-01
MO Center= 6.6D-01, 2.7D-01, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.095032 7 C s 72 -12.627523 3 O s
93 11.262544 4 Si s 109 -9.033828 4 Si s
10 -8.871386 1 C s 39 8.740168 2 C s
106 -6.450044 4 Si px 138 -5.889883 5 C s
43 5.713315 2 C s 110 5.139585 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.778153D-01
MO Center= 9.0D-01, -1.8D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.511151 6 C s 138 8.714710 5 C s
111 -3.652454 4 Si py 112 -2.724088 4 Si pz
107 1.913589 4 Si py 314 1.901105 18 H s
304 1.766891 17 H s 274 -1.690796 14 H s
294 1.687853 16 H s 264 -1.583585 13 H s
Vector 142 Occ=0.000000D+00 E= 8.170369D-01
MO Center= -5.2D-01, 7.1D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.497933 4 Si s 167 11.870926 6 C s
14 10.576414 1 C s 196 -9.803280 7 C s
73 -9.668759 3 O px 138 9.207948 5 C s
109 -8.923190 4 Si s 43 -8.304708 2 C s
72 -7.458260 3 O s 10 -7.229813 1 C s
Vector 143 Occ=0.000000D+00 E= 8.197762D-01
MO Center= -1.3D+00, -5.1D-01, 6.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.653915 5 C s 167 -6.079516 6 C s
112 -2.764366 4 Si pz 93 2.638819 4 Si s
264 -2.201736 13 H s 294 1.745728 16 H s
109 -1.727237 4 Si s 14 1.667964 1 C s
141 -1.655545 5 C pz 284 -1.632193 15 H s
Vector 144 Occ=0.000000D+00 E= 8.546280D-01
MO Center= -6.7D-01, 8.8D-02, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.751463 2 C s 107 -2.831281 4 Si py
138 2.586038 5 C s 108 -1.743788 4 Si pz
72 -1.730454 3 O s 43 1.642051 2 C s
14 -1.270410 1 C s 10 -1.217004 1 C s
74 1.195008 3 O py 167 -1.115256 6 C s
Vector 145 Occ=0.000000D+00 E= 8.575313D-01
MO Center= 4.4D-01, 1.4D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.592034 2 C s 43 12.219121 2 C s
72 -10.710798 3 O s 14 -9.167300 1 C s
10 -6.281464 1 C s 35 -5.884236 2 C s
75 -4.690493 3 O pz 196 -3.704029 7 C s
74 3.651261 3 O py 167 3.216649 6 C s
Vector 146 Occ=0.000000D+00 E= 8.642168D-01
MO Center= 8.0D-01, -9.2D-02, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.391895 2 C s 72 -3.641222 3 O s
167 -3.439776 6 C s 14 -3.362049 1 C s
112 3.127257 4 Si pz 138 -2.985985 5 C s
111 -2.652568 4 Si py 108 -2.539639 4 Si pz
196 2.453326 7 C s 110 2.212261 4 Si px
Vector 147 Occ=0.000000D+00 E= 8.688942D-01
MO Center= 3.3D-01, 8.8D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.822597 5 C s 112 -1.097764 4 Si pz
196 -0.756676 7 C s 167 -0.585876 6 C s
329 0.568271 19 H px 339 -0.541512 20 H px
108 0.535373 4 Si pz 109 -0.532739 4 Si s
141 -0.468270 5 C pz 274 -0.463243 14 H s
Vector 148 Occ=0.000000D+00 E= 8.971178D-01
MO Center= 9.5D-01, -1.6D-01, 4.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.453420 5 C s 167 -2.225918 6 C s
112 -1.401107 4 Si pz 111 -1.242311 4 Si py
244 0.909710 11 H s 45 0.869483 2 C py
245 0.783024 11 H s 39 0.725725 2 C s
335 -0.696921 20 H s 141 -0.683175 5 C pz
Vector 149 Occ=0.000000D+00 E= 9.003195D-01
MO Center= 4.4D-01, 1.5D-01, 3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.430507 2 C s 72 -4.676537 3 O s
106 -3.489631 4 Si px 14 -3.345398 1 C s
196 -3.011592 7 C s 109 2.704036 4 Si s
110 2.054763 4 Si px 75 -1.862602 3 O pz
111 1.818080 4 Si py 35 -1.778386 2 C s
Vector 150 Occ=0.000000D+00 E= 9.215512D-01
MO Center= -6.4D-01, 2.7D-02, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.826586 4 Si py 108 3.273687 4 Si pz
134 -2.483792 5 C s 163 2.397709 6 C s
74 -1.592286 3 O py 45 1.401743 2 C py
75 -1.334449 3 O pz 138 -1.203078 5 C s
194 -1.207711 7 C py 46 1.129681 2 C pz
Vector 151 Occ=0.000000D+00 E= 9.379728D-01
MO Center= 6.3D-01, -2.6D-01, 3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.762290 2 C s 72 -9.592421 3 O s
109 -9.604113 4 Si s 93 7.640113 4 Si s
196 -6.320882 7 C s 138 5.457663 5 C s
167 5.470394 6 C s 192 -4.191500 7 C s
108 -3.977883 4 Si pz 44 3.558437 2 C px
Vector 152 Occ=0.000000D+00 E= 9.550580D-01
MO Center= -1.5D+00, -4.5D-01, 5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.330829 2 C s 93 5.303696 4 Si s
109 5.019485 4 Si s 43 4.798380 2 C s
138 -4.475730 5 C s 167 -4.339626 6 C s
14 -4.167611 1 C s 72 -3.894658 3 O s
10 -3.415063 1 C s 73 3.056600 3 O px
Vector 153 Occ=0.000000D+00 E= 1.023862D+00
MO Center= -8.4D-01, -7.9D-02, 7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.160862 4 Si s 43 -10.151536 2 C s
93 6.587309 4 Si s 72 4.761167 3 O s
39 -4.653004 2 C s 167 -3.791383 6 C s
138 -3.766704 5 C s 196 -3.675401 7 C s
68 -3.370486 3 O s 44 -2.665167 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027871D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.750179 5 C s 163 -2.643762 6 C s
45 1.507884 2 C py 167 1.418792 6 C s
223 1.392815 9 H s 233 -1.386609 10 H s
138 -1.295526 5 C s 46 1.204280 2 C pz
12 1.140026 1 C py 243 -1.116641 11 H s
Vector 155 Occ=0.000000D+00 E= 1.048162D+00
MO Center= -9.2D-01, -5.0D-01, 6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.883120 6 C s 134 3.712388 5 C s
41 -2.994326 2 C py 107 -2.744380 4 Si py
42 -2.375993 2 C pz 108 -2.078711 4 Si pz
254 1.579540 12 H s 244 -1.531848 11 H s
74 1.413844 3 O py 12 1.243167 1 C py
Vector 156 Occ=0.000000D+00 E= 1.056965D+00
MO Center= 2.2D-01, -8.9D-03, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.497148 2 C s 72 -5.259569 3 O s
192 -5.128153 7 C s 43 3.644642 2 C s
109 -3.436490 4 Si s 134 3.284862 5 C s
163 3.239066 6 C s 108 -2.959456 4 Si pz
107 2.323916 4 Si py 106 -2.051757 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078248D+00
MO Center= 5.3D-01, -8.4D-02, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.071063 5 C s 167 -2.935913 6 C s
107 -2.495562 4 Si py 163 -2.383843 6 C s
134 2.188531 5 C s 108 -2.055136 4 Si pz
273 -1.392491 14 H s 313 1.360621 18 H s
12 -1.337534 1 C py 140 -1.338802 5 C py
Vector 158 Occ=0.000000D+00 E= 1.089868D+00
MO Center= -1.1D+00, -7.6D-02, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.262749 4 Si s 93 5.125717 4 Si s
39 4.880620 2 C s 196 -4.322675 7 C s
68 -3.853408 3 O s 192 3.223647 7 C s
108 2.990889 4 Si pz 110 3.003308 4 Si px
107 -2.423109 4 Si py 112 -2.245802 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.096976D+00
MO Center= 7.0D-01, 1.9D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.865060 6 C pz 167 1.860734 6 C s
136 1.773157 5 C py 194 -1.755401 7 C py
323 1.673291 19 H s 138 -1.659429 5 C s
325 -1.630670 19 H s 333 -1.631313 20 H s
335 1.615266 20 H s 198 1.573748 7 C py
Vector 160 Occ=0.000000D+00 E= 1.101281D+00
MO Center= -2.0D-01, -2.1D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.683304 4 Si s 109 5.427993 4 Si s
196 -3.418998 7 C s 72 3.311657 3 O s
106 3.059451 4 Si px 167 -2.904494 6 C s
138 -2.887062 5 C s 122 -2.206750 4 Si dyy
124 -2.127129 4 Si dzz 68 2.114615 3 O s
Vector 161 Occ=0.000000D+00 E= 1.108047D+00
MO Center= 5.8D-01, -7.6D-02, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.558163 1 C s 43 -7.785642 2 C s
109 5.126150 4 Si s 72 3.884345 3 O s
68 -3.250721 3 O s 44 2.764975 2 C px
138 -2.505240 5 C s 108 -2.321964 4 Si pz
167 -2.319722 6 C s 15 2.064078 1 C px
Vector 162 Occ=0.000000D+00 E= 1.114712D+00
MO Center= -3.4D-01, 2.7D-02, -3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.169863 4 Si s 110 4.909683 4 Si px
93 4.740015 4 Si s 72 -4.367955 3 O s
196 -4.290094 7 C s 39 3.482073 2 C s
106 -2.739468 4 Si px 10 -2.342797 1 C s
14 2.275846 1 C s 134 2.231993 5 C s
Vector 163 Occ=0.000000D+00 E= 1.120555D+00
MO Center= 1.1D+00, 5.7D-01, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.156537 5 C s 163 -2.102342 6 C s
194 -1.419718 7 C py 195 -1.172205 7 C pz
130 -0.958755 5 C s 159 0.946942 6 C s
167 0.850994 6 C s 138 -0.800994 5 C s
182 0.801279 6 C dzz 153 -0.796628 5 C dzz
Vector 164 Occ=0.000000D+00 E= 1.135777D+00
MO Center= -1.3D-01, 1.6D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.718598 4 Si s 93 4.844860 4 Si s
106 -2.971628 4 Si px 43 -2.846727 2 C s
138 -2.852621 5 C s 134 2.823138 5 C s
167 -2.813159 6 C s 163 2.787289 6 C s
72 -2.306704 3 O s 110 2.264858 4 Si px
Vector 165 Occ=0.000000D+00 E= 1.141850D+00
MO Center= -5.2D-01, -3.5D-01, 4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.726716 6 C px 135 -1.714139 5 C px
12 1.643968 1 C py 45 1.526437 2 C py
13 1.396238 1 C pz 305 1.247143 17 H s
46 1.237996 2 C pz 285 -1.190405 15 H s
245 1.108570 11 H s 255 -1.105786 12 H s
Vector 166 Occ=0.000000D+00 E= 1.150449D+00
MO Center= -1.2D-01, -2.0D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.021704 2 C s 72 -7.189669 3 O s
109 -5.815426 4 Si s 43 5.020335 2 C s
192 -4.770453 7 C s 35 -3.954477 2 C s
167 3.784554 6 C s 138 3.718859 5 C s
196 -3.336502 7 C s 40 3.318275 2 C px
Vector 167 Occ=0.000000D+00 E= 1.163771D+00
MO Center= -1.3D+00, -4.9D-01, 5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.363234 1 C py 13 1.898881 1 C pz
138 1.798439 5 C s 167 -1.745117 6 C s
104 1.375486 4 Si py 54 1.219691 2 C dxy
223 1.213037 9 H s 233 -1.216315 10 H s
107 -1.193020 4 Si py 105 1.148890 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.166606D+00
MO Center= 1.1D+00, 3.5D-01, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.095270 5 C s 163 -1.835963 6 C s
107 -1.260282 4 Si py 324 1.217538 19 H s
334 -1.208879 20 H s 138 1.195143 5 C s
108 -1.122954 4 Si pz 137 -1.012476 5 C pz
151 -1.004277 5 C dyy 41 0.994397 2 C py
Vector 169 Occ=0.000000D+00 E= 1.170150D+00
MO Center= 6.2D-02, 1.8D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.834918 4 Si s 109 3.799848 4 Si s
43 3.415263 2 C s 10 2.938404 1 C s
68 2.902843 3 O s 72 -2.128911 3 O s
112 -2.002166 4 Si pz 196 -1.643856 7 C s
111 1.574987 4 Si py 122 -1.409684 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.180836D+00
MO Center= -4.2D-01, -2.7D-02, 6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.145452 4 Si s 109 13.588435 4 Si s
14 -11.249903 1 C s 72 -10.282808 3 O s
43 6.004836 2 C s 68 6.015177 3 O s
73 -5.516846 3 O px 39 -5.203780 2 C s
44 -5.116967 2 C px 106 -4.204639 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.190757D+00
MO Center= 9.6D-01, -2.7D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.473834 5 C s 163 -5.338315 6 C s
111 2.866680 4 Si py 137 -2.648487 5 C pz
165 -2.652839 6 C py 112 2.320576 4 Si pz
104 -2.196563 4 Si py 105 -1.897528 4 Si pz
107 -1.684001 4 Si py 141 1.662604 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.201171D+00
MO Center= 5.3D-01, 3.2D-01, -3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.127559 3 O s 93 -8.328735 4 Si s
39 -8.102303 2 C s 43 -4.411304 2 C s
196 3.988869 7 C s 112 3.388897 4 Si pz
109 -3.113732 4 Si s 111 -2.747771 4 Si py
35 2.426087 2 C s 14 -2.100020 1 C s
Vector 173 Occ=0.000000D+00 E= 1.211594D+00
MO Center= 7.6D-01, -1.8D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.532433 6 C s 138 2.333848 5 C s
163 2.221908 6 C s 134 -1.807912 5 C s
93 1.494178 4 Si s 314 1.430143 18 H s
274 -1.358334 14 H s 112 -1.203697 4 Si pz
168 1.185340 6 C px 165 1.129794 6 C py
Vector 174 Occ=0.000000D+00 E= 1.213612D+00
MO Center= 7.4D-01, 7.1D-01, -8.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.509901 4 Si s 72 -7.695761 3 O s
106 -5.158006 4 Si px 73 -4.252652 3 O px
112 -3.326005 4 Si pz 110 3.094550 4 Si px
111 3.074596 4 Si py 109 2.716810 4 Si s
196 -2.559346 7 C s 192 2.343127 7 C s
Vector 175 Occ=0.000000D+00 E= 1.230516D+00
MO Center= 4.0D-01, -1.9D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.167693 5 C s 163 -3.016971 6 C s
107 -2.221765 4 Si py 108 -1.457351 4 Si pz
167 -1.310704 6 C s 164 -1.249465 6 C px
109 1.216337 4 Si s 178 1.127052 6 C dxy
74 1.058013 3 O py 150 1.062454 5 C dxz
Vector 176 Occ=0.000000D+00 E= 1.237320D+00
MO Center= 7.0D-01, -1.3D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.154356 4 Si s 93 6.149934 4 Si s
72 -5.989894 3 O s 14 -5.896962 1 C s
43 5.532145 2 C s 39 5.326283 2 C s
10 -3.388157 1 C s 92 -2.336587 4 Si s
138 -2.308017 5 C s 167 -2.163290 6 C s
Vector 177 Occ=0.000000D+00 E= 1.249007D+00
MO Center= -1.3D+00, -4.6D-01, 5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.322799 1 C s 43 -7.543621 2 C s
10 7.195636 1 C s 68 6.629145 3 O s
39 -4.972324 2 C s 192 3.597088 7 C s
109 3.225607 4 Si s 11 2.547856 1 C px
93 2.351264 4 Si s 44 2.272183 2 C px
Vector 178 Occ=0.000000D+00 E= 1.263656D+00
MO Center= -3.5D-01, -7.8D-02, 9.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.088343 4 Si py 134 2.866818 5 C s
163 -2.773469 6 C s 112 2.428965 4 Si pz
275 -1.320506 14 H s 315 1.303433 18 H s
70 1.208964 3 O py 107 -1.104050 4 Si py
108 -1.048636 4 Si pz 71 1.027764 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.265831D+00
MO Center= -1.9D-01, 2.5D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.122763 2 C s 14 -7.959709 1 C s
39 4.474594 2 C s 44 -3.880935 2 C px
167 -3.231289 6 C s 138 -3.187740 5 C s
72 -2.968187 3 O s 192 2.639301 7 C s
196 2.324393 7 C s 73 2.297239 3 O px
Vector 180 Occ=0.000000D+00 E= 1.297911D+00
MO Center= -2.2D-01, -1.3D-01, 9.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.267197 2 C s 196 -6.478986 7 C s
72 -5.937148 3 O s 39 5.871446 2 C s
10 -5.425853 1 C s 14 -4.412306 1 C s
134 4.027437 5 C s 109 -3.819003 4 Si s
163 3.544273 6 C s 93 2.734085 4 Si s
Vector 181 Occ=0.000000D+00 E= 1.303970D+00
MO Center= -2.1D-01, -3.1D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.473526 6 C s 134 6.141490 5 C s
165 -3.624839 6 C py 104 -3.513384 4 Si py
137 -3.362438 5 C pz 105 -2.949671 4 Si pz
255 2.908862 12 H s 245 -2.790130 11 H s
265 -2.312299 13 H s 295 2.182151 16 H s
Vector 182 Occ=0.000000D+00 E= 1.315722D+00
MO Center= 8.5D-01, 6.6D-01, -8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.623770 7 C s 163 -7.236033 6 C s
134 -6.864019 5 C s 72 5.318461 3 O s
112 -5.102953 4 Si pz 195 4.982566 7 C pz
105 4.951765 4 Si pz 111 4.210083 4 Si py
123 4.193512 4 Si dyz 104 -4.154113 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.337150D+00
MO Center= 3.5D-02, -1.7D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.619555 5 C s 163 -4.381737 6 C s
165 -2.209491 6 C py 137 -2.126797 5 C pz
104 -2.082817 4 Si py 105 -1.758362 4 Si pz
178 1.510799 6 C dxy 150 1.485877 5 C dxz
138 1.436946 5 C s 130 -1.356176 5 C s
Vector 184 Occ=0.000000D+00 E= 1.347131D+00
MO Center= -1.6D+00, -1.7D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.954287 4 Si s 10 -5.827243 1 C s
109 5.604208 4 Si s 14 -4.242665 1 C s
167 -4.202376 6 C s 138 -4.139128 5 C s
11 -3.815568 1 C px 73 -3.181735 3 O px
72 -3.056985 3 O s 43 2.432183 2 C s
Vector 185 Occ=0.000000D+00 E= 1.365928D+00
MO Center= -1.1D+00, -7.0D-02, 3.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.160051 1 C s 109 7.022781 4 Si s
93 5.565805 4 Si s 39 -4.897304 2 C s
192 -4.759560 7 C s 14 -4.405053 1 C s
40 4.087043 2 C px 138 -3.191166 5 C s
167 -2.755041 6 C s 44 -2.708630 2 C px
Vector 186 Occ=0.000000D+00 E= 1.370129D+00
MO Center= 1.0D+00, -8.9D-02, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.624579 6 C s 134 4.496440 5 C s
167 -2.932744 6 C s 138 2.595065 5 C s
107 -2.137918 4 Si py 108 -1.889792 4 Si pz
137 -1.823181 5 C pz 179 1.481246 6 C dxz
165 -1.466923 6 C py 149 1.362712 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398342D+00
MO Center= -2.6D-01, -2.0D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.600310 4 Si s 39 8.661232 2 C s
72 -6.844150 3 O s 40 -3.784593 2 C px
163 -3.397779 6 C s 134 -3.162530 5 C s
68 3.013454 3 O s 24 -2.970029 1 C dxx
6 -2.782685 1 C s 119 -2.370362 4 Si dxx
Vector 188 Occ=0.000000D+00 E= 1.402999D+00
MO Center= -4.4D-01, -1.5D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.686650 5 C s 167 -3.330798 6 C s
163 -2.303162 6 C s 134 2.073873 5 C s
244 1.758986 11 H s 254 -1.744676 12 H s
136 -1.698794 5 C py 166 -1.524856 6 C pz
207 1.457850 7 C dxy 208 1.180354 7 C dxz
Vector 189 Occ=0.000000D+00 E= 1.405137D+00
MO Center= -2.1D-01, 3.2D-03, -4.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.149093 4 Si s 10 7.948795 1 C s
109 -7.126683 4 Si s 192 -6.563119 7 C s
72 -5.952095 3 O s 39 3.994688 2 C s
167 3.796978 6 C s 6 -3.549764 1 C s
138 3.304959 5 C s 69 2.908534 3 O px
Vector 190 Occ=0.000000D+00 E= 1.412731D+00
MO Center= 5.2D-01, 2.4D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 20.209418 4 Si s 72 -7.103886 3 O s
10 -6.896519 1 C s 134 -6.620355 5 C s
192 -6.569288 7 C s 163 -6.469729 6 C s
109 -4.935859 4 Si s 73 -3.687026 3 O px
6 3.644644 1 C s 14 -3.272892 1 C s
Vector 191 Occ=0.000000D+00 E= 1.422234D+00
MO Center= 3.5D-01, 3.3D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.039839 5 C s 167 -4.911287 6 C s
163 -3.807554 6 C s 134 3.744654 5 C s
107 -3.088804 4 Si py 108 -2.560372 4 Si pz
136 -1.831978 5 C py 333 -1.811211 20 H s
207 1.774529 7 C dxy 323 1.746098 19 H s
Vector 192 Occ=0.000000D+00 E= 1.433941D+00
MO Center= 4.0D-01, 4.5D-02, -6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.142936 5 C s 163 -3.719567 6 C s
138 2.476973 5 C s 167 -1.908831 6 C s
130 -1.672496 5 C s 151 -1.640443 5 C dyy
159 1.526409 6 C s 182 1.507179 6 C dzz
304 1.469974 17 H s 207 -1.409764 7 C dxy
Vector 193 Occ=0.000000D+00 E= 1.435351D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.051149 4 Si s 167 -5.098872 6 C s
138 -5.008551 5 C s 43 -4.247188 2 C s
196 3.439997 7 C s 112 2.655368 4 Si pz
274 2.424520 14 H s 314 2.407786 18 H s
72 2.308761 3 O s 111 -2.175249 4 Si py
Vector 194 Occ=0.000000D+00 E= 1.436261D+00
MO Center= 1.3D-01, 1.7D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.415454 7 C s 93 -3.945366 4 Si s
196 3.214144 7 C s 163 2.584252 6 C s
10 2.442255 1 C s 193 -2.176837 7 C px
134 2.070514 5 C s 103 1.717076 4 Si px
106 -1.637956 4 Si px 343 1.644920 21 H s
Vector 195 Occ=0.000000D+00 E= 1.450708D+00
MO Center= 4.8D-01, 2.7D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -2.190321 19 H s 194 2.122834 7 C py
167 2.061197 6 C s 293 2.025246 16 H s
333 1.989313 20 H s 324 -1.868076 19 H s
334 1.821839 20 H s 195 1.744430 7 C pz
263 -1.752448 13 H s 138 -1.671609 5 C s
Vector 196 Occ=0.000000D+00 E= 1.451846D+00
MO Center= 8.8D-01, 1.8D-02, 9.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.299377 4 Si s 39 -4.214097 2 C s
196 3.580552 7 C s 43 3.222470 2 C s
138 -2.662458 5 C s 167 -2.466622 6 C s
72 -2.423283 3 O s 193 2.267891 7 C px
134 -2.255925 5 C s 163 -2.067617 6 C s
Vector 197 Occ=0.000000D+00 E= 1.462949D+00
MO Center= -1.8D+00, -3.9D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.151174 10 H s 223 3.075890 9 H s
12 1.978810 1 C py 27 1.853479 1 C dyy
29 -1.775642 1 C dzz 243 1.777325 11 H s
253 -1.769733 12 H s 41 1.737608 2 C py
240 1.621933 10 H py 166 1.605222 6 C pz
Vector 198 Occ=0.000000D+00 E= 1.466528D+00
MO Center= -4.9D-01, -6.3D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.460908 1 C s 39 -3.464065 2 C s
43 -3.415596 2 C s 167 2.847650 6 C s
192 2.739462 7 C s 164 -2.131523 6 C px
6 -2.110257 1 C s 27 -2.077599 1 C dyy
303 2.057151 17 H s 223 1.876807 9 H s
Vector 199 Occ=0.000000D+00 E= 1.467040D+00
MO Center= -3.3D-01, -1.7D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.238579 1 C s 39 -3.515187 2 C s
43 -3.153808 2 C s 138 2.702496 5 C s
192 2.539277 7 C s 135 -2.212170 5 C px
283 2.121742 15 H s 6 -2.032135 1 C s
27 -1.938947 1 C dyy 29 -1.817787 1 C dzz
Vector 200 Occ=0.000000D+00 E= 1.480905D+00
MO Center= -1.7D-02, -1.8D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.370762 2 C py 243 2.335051 11 H s
253 -2.266035 12 H s 104 2.000296 4 Si py
42 1.924726 2 C pz 244 1.746085 11 H s
105 1.593828 4 Si pz 254 -1.582286 12 H s
120 1.449129 4 Si dxy 137 1.435989 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.485238D+00
MO Center= -1.0D+00, -3.2D-01, 4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.275633 2 C s 134 3.838595 5 C s
163 3.610942 6 C s 196 -3.616760 7 C s
109 3.274820 4 Si s 40 3.040407 2 C px
39 -2.566691 2 C s 130 -1.981041 5 C s
57 -1.868457 2 C dyz 159 -1.805778 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514927D+00
MO Center= 1.5D-01, -3.6D-02, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.651587 5 C s 163 -9.256051 6 C s
109 6.720807 4 Si s 39 -6.023837 2 C s
43 -5.123608 2 C s 93 3.636712 4 Si s
167 -3.143811 6 C s 192 -2.928901 7 C s
130 -2.878113 5 C s 148 -2.825694 5 C dxx
Vector 203 Occ=0.000000D+00 E= 1.515485D+00
MO Center= -6.1D-01, -6.1D-01, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.115154 4 Si s 39 -9.103974 2 C s
43 -8.232030 2 C s 163 7.071573 6 C s
134 -5.837545 5 C s 192 -3.817430 7 C s
93 3.744408 4 Si s 138 -3.491830 5 C s
244 2.829058 11 H s 112 2.384539 4 Si pz
Vector 204 Occ=0.000000D+00 E= 1.525520D+00
MO Center= 5.3D-01, 2.2D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.990353 4 Si s 72 -11.299145 3 O s
192 -6.050917 7 C s 43 5.768948 2 C s
106 -5.237542 4 Si px 14 -4.792151 1 C s
73 -3.645949 3 O px 109 3.509994 4 Si s
39 3.271684 2 C s 6 -2.928857 1 C s
Vector 205 Occ=0.000000D+00 E= 1.543242D+00
MO Center= 2.4D-01, -6.8D-02, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.509135 4 Si s 43 9.171107 2 C s
134 -7.426477 5 C s 163 -6.895019 6 C s
10 6.448774 1 C s 112 -4.469246 4 Si pz
93 4.263230 4 Si s 14 -3.631345 1 C s
111 3.605265 4 Si py 167 3.081113 6 C s
Vector 206 Occ=0.000000D+00 E= 1.562763D+00
MO Center= -1.0D+00, -2.4D-01, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.376375 4 Si s 39 -16.156404 2 C s
192 12.811779 7 C s 43 -12.144458 2 C s
93 -10.958609 4 Si s 72 9.595748 3 O s
14 9.421395 1 C s 167 -9.403820 6 C s
138 -9.294255 5 C s 10 8.547959 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584406D+00
MO Center= -6.1D-01, -2.1D-01, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.143168 6 C s 134 2.869612 5 C s
243 2.482075 11 H s 253 -2.432530 12 H s
138 2.320315 5 C s 25 2.279030 1 C dxy
54 2.155524 2 C dxy 167 -2.063828 6 C s
26 1.750447 1 C dxz 41 1.714987 2 C py
Vector 208 Occ=0.000000D+00 E= 1.588353D+00
MO Center= 2.0D-01, 5.4D-01, -6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.935452 7 C s 109 14.752629 4 Si s
188 -5.686245 7 C s 167 -4.566823 6 C s
211 -4.549579 7 C dzz 138 -4.503023 5 C s
206 -4.490341 7 C dxx 209 -4.444364 7 C dyy
93 -3.473296 4 Si s 43 -3.230318 2 C s
Vector 209 Occ=0.000000D+00 E= 1.594666D+00
MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.876149 4 Si s 93 -17.618519 4 Si s
134 14.681286 5 C s 163 14.572304 6 C s
72 6.335280 3 O s 167 -6.101479 6 C s
138 -6.070502 5 C s 10 6.032588 1 C s
130 -5.958822 5 C s 159 -5.917134 6 C s
Vector 210 Occ=0.000000D+00 E= 1.617140D+00
MO Center= -1.9D+00, -2.4D-01, 2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.009349 4 Si s 10 -5.716722 1 C s
14 -5.691891 1 C s 43 -5.717763 2 C s
39 -5.577102 2 C s 196 -5.211337 7 C s
254 3.278363 12 H s 244 3.243979 11 H s
72 2.884129 3 O s 224 2.816052 9 H s
Vector 211 Occ=0.000000D+00 E= 1.624174D+00
MO Center= 1.6D-01, 1.7D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.996663 7 C s 39 -11.842273 2 C s
163 -7.552678 6 C s 134 -7.427607 5 C s
112 6.738263 4 Si pz 93 6.281233 4 Si s
167 -6.244222 6 C s 138 -6.147558 5 C s
111 -5.532694 4 Si py 14 -5.102784 1 C s
Vector 212 Occ=0.000000D+00 E= 1.632837D+00
MO Center= 1.0D+00, -2.6D-01, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.349728 5 C s 167 -9.030854 6 C s
134 4.720391 5 C s 163 -4.562076 6 C s
284 -2.806347 15 H s 304 2.763475 17 H s
264 -2.721506 13 H s 294 2.654558 16 H s
274 -2.559132 14 H s 314 2.494694 18 H s
Vector 213 Occ=0.000000D+00 E= 1.654374D+00
MO Center= 1.9D-01, -4.4D-01, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.107483 2 C s 109 12.775584 4 Si s
167 -8.981607 6 C s 138 -8.751316 5 C s
35 -7.571960 2 C s 10 -7.510880 1 C s
56 -5.179553 2 C dyy 58 -4.936121 2 C dzz
93 -4.586928 4 Si s 53 -4.475657 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.682671D+00
MO Center= -3.6D-01, -1.9D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.956186 2 C s 93 14.134688 4 Si s
72 -9.680873 3 O s 10 -8.633827 1 C s
35 -7.202071 2 C s 138 6.139792 5 C s
167 5.448578 6 C s 134 -5.336974 5 C s
56 -4.746500 2 C dyy 58 -4.698442 2 C dzz
Vector 215 Occ=0.000000D+00 E= 1.688888D+00
MO Center= 6.1D-01, 2.1D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.725674 7 C s 167 -6.989169 6 C s
93 6.520670 4 Si s 163 6.071803 6 C s
72 -5.797057 3 O s 39 4.852012 2 C s
159 -4.870643 6 C s 188 4.858286 7 C s
14 -4.695086 1 C s 111 -4.083298 4 Si py
Vector 216 Occ=0.000000D+00 E= 1.689319D+00
MO Center= 8.6D-01, 2.7D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.551345 5 C s 138 -7.204270 5 C s
130 -6.154439 5 C s 163 -5.862831 6 C s
196 5.699603 7 C s 93 5.190677 4 Si s
159 4.824141 6 C s 153 -4.416165 5 C dzz
72 -4.364034 3 O s 39 4.257507 2 C s
Vector 217 Occ=0.000000D+00 E= 1.734516D+00
MO Center= 4.4D-01, 8.0D-02, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.794375 4 Si s 39 -6.177593 2 C s
72 -5.915051 3 O s 68 5.725208 3 O s
192 5.085103 7 C s 106 -4.909380 4 Si px
73 -4.101586 3 O px 103 4.041873 4 Si px
138 3.288327 5 C s 188 -3.276185 7 C s
Vector 218 Occ=0.000000D+00 E= 1.765395D+00
MO Center= -3.9D-01, 4.3D-02, -6.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.126917 1 C s 93 6.847692 4 Si s
39 6.278673 2 C s 192 -6.262794 7 C s
10 -5.662634 1 C s 72 -5.510217 3 O s
43 -5.042976 2 C s 109 -5.035631 4 Si s
44 4.473251 2 C px 188 3.478920 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890075D+00
MO Center= 4.9D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.376284 4 Si s 68 -8.132488 3 O s
39 7.844663 2 C s 103 -6.565466 4 Si px
72 -6.085700 3 O s 69 -3.856801 3 O px
10 -3.819508 1 C s 192 -3.003938 7 C s
119 2.839957 4 Si dxx 188 2.781358 7 C s
Vector 220 Occ=0.000000D+00 E= 1.896212D+00
MO Center= -7.8D-02, -1.7D-04, -2.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.309173 5 C s 163 -5.195897 6 C s
130 -2.296813 5 C s 159 2.221375 6 C s
148 -1.872930 5 C dxx 177 1.868155 6 C dxx
151 -1.658056 5 C dyy 182 1.638245 6 C dzz
153 -1.609174 5 C dzz 180 1.501664 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.974042D+00
MO Center= -3.8D-01, 3.2D-02, -4.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.522642 4 Si s 196 3.754302 7 C s
134 -3.653472 5 C s 163 -3.563467 6 C s
39 -3.212839 2 C s 73 -2.785664 3 O px
14 -2.362823 1 C s 44 -2.073721 2 C px
72 -2.042104 3 O s 123 1.754743 4 Si dyz
Vector 222 Occ=0.000000D+00 E= 1.993830D+00
MO Center= 5.2D-01, 1.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.277012 6 C s 134 3.242286 5 C s
104 -2.029526 4 Si py 120 -1.884263 4 Si dxy
105 -1.642520 4 Si pz 121 -1.442027 4 Si dxz
138 1.221619 5 C s 167 -1.172405 6 C s
114 1.092076 4 Si dxy 124 -1.073513 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.079914D+00
MO Center= 1.4D-01, 2.0D-02, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.309372 2 C s 14 -5.138598 1 C s
93 -5.003968 4 Si s 68 -3.483902 3 O s
123 3.271370 4 Si dyz 109 2.996855 4 Si s
10 2.456297 1 C s 40 2.278183 2 C px
138 -2.173976 5 C s 167 -2.163525 6 C s
Vector 224 Occ=0.000000D+00 E= 2.112627D+00
MO Center= -2.4D-01, 2.6D-02, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.237553 4 Si dxy 121 1.796886 4 Si dxz
54 1.234173 2 C dxy 130 -1.106940 5 C s
293 -1.110427 16 H s 263 1.100200 13 H s
159 1.072634 6 C s 56 1.066968 2 C dyy
153 -1.042281 5 C dzz 55 1.016782 2 C dxz
Vector 225 Occ=0.000000D+00 E= 2.151081D+00
MO Center= 5.7D-01, 6.8D-02, -7.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.788960 4 Si s 121 -3.151388 4 Si dxz
120 2.531222 4 Si dxy 14 1.715818 1 C s
72 -1.707287 3 O s 68 -1.518284 3 O s
115 1.450860 4 Si dxz 181 1.361260 6 C dyz
71 -1.317167 3 O pz 273 -1.272079 14 H s
Vector 226 Occ=0.000000D+00 E= 2.184151D+00
MO Center= 8.8D-02, 1.8D-02, -1.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.677680 4 Si dyy 124 -1.646258 4 Si dzz
120 1.490528 4 Si dxy 121 1.374664 4 Si dxz
70 1.117137 3 O py 177 -1.080991 6 C dxx
148 1.069941 5 C dxx 283 -1.013033 15 H s
303 0.998628 17 H s 71 0.928260 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.309089D+00
MO Center= -7.1D-01, -2.0D-02, 3.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.178156 3 O s 39 -4.632486 2 C s
43 -4.178025 2 C s 196 2.333454 7 C s
40 -1.992724 2 C px 42 1.841227 2 C pz
14 1.734460 1 C s 93 1.658353 4 Si s
41 -1.525722 2 C py 64 -1.524877 3 O s
Vector 228 Occ=0.000000D+00 E= 2.520070D+00
MO Center= -3.7D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.811694 4 Si s 72 6.426071 3 O s
109 6.201642 4 Si s 39 -4.117486 2 C s
43 -3.785910 2 C s 92 3.698076 4 Si s
68 -3.621744 3 O s 69 -3.202482 3 O px
73 2.559350 3 O px 138 -2.393477 5 C s
Vector 229 Occ=0.000000D+00 E= 2.611544D+00
MO Center= -2.0D+00, -5.6D-01, 6.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.763303 5 C s 167 -3.743470 6 C s
243 -2.435407 11 H s 253 2.442039 12 H s
223 2.261003 9 H s 233 -2.260732 10 H s
111 -1.942465 4 Si py 41 -1.865425 2 C py
12 1.653727 1 C py 112 -1.552921 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.620330D+00
MO Center= 1.1D+00, 8.3D-02, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.512581 5 C s 167 -2.260456 6 C s
303 1.891704 17 H s 283 -1.828529 15 H s
107 -1.759934 4 Si py 108 -1.382712 4 Si pz
333 1.323773 20 H s 323 -1.292549 19 H s
168 1.285913 6 C px 139 -1.257543 5 C px
Vector 231 Occ=0.000000D+00 E= 2.643158D+00
MO Center= 8.3D-01, 1.8D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.432755 2 C s 109 -11.218989 4 Si s
14 -6.629212 1 C s 39 5.159722 2 C s
167 5.179609 6 C s 138 4.997400 5 C s
112 -4.284101 4 Si pz 196 -4.282679 7 C s
111 3.538664 4 Si py 72 -3.497840 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767317D+00
MO Center= -2.0D-02, -1.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.463997 4 Si s 39 6.128188 2 C s
72 -5.464974 3 O s 92 5.237420 4 Si s
109 4.332262 4 Si s 119 -4.047683 4 Si dxx
124 -3.889219 4 Si dzz 122 -3.744628 4 Si dyy
196 -3.635455 7 C s 192 -3.513379 7 C s
Vector 233 Occ=0.000000D+00 E= 2.785766D+00
MO Center= -7.8D-01, -2.7D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.622896 4 Si s 213 -3.513979 8 H s
134 -3.445477 5 C s 163 -3.448255 6 C s
92 3.396491 4 Si s 72 -3.303446 3 O s
73 -3.127624 3 O px 122 -3.038020 4 Si dyy
124 -2.909958 4 Si dzz 39 -2.746739 2 C s
Vector 234 Occ=0.000000D+00 E= 2.824642D+00
MO Center= 1.2D+00, 4.3D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.555996 14 H s 313 -2.553951 18 H s
333 -1.951992 20 H s 323 1.924605 19 H s
163 -1.888104 6 C s 134 1.834881 5 C s
130 -1.734972 5 C s 159 1.717515 6 C s
135 1.449630 5 C px 138 1.379444 5 C s
Vector 235 Occ=0.000000D+00 E= 2.834747D+00
MO Center= 7.0D-01, 2.5D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.500127 2 C s 43 4.271806 2 C s
343 -3.157484 21 H s 213 2.435891 8 H s
293 -2.364964 16 H s 193 2.292989 7 C px
263 -2.115308 13 H s 73 2.092728 3 O px
72 -1.941564 3 O s 14 -1.924331 1 C s
Vector 236 Occ=0.000000D+00 E= 2.836549D+00
MO Center= 3.5D-01, 2.0D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -2.027299 20 H s 263 1.917329 13 H s
323 1.888682 19 H s 313 1.669567 18 H s
273 -1.653317 14 H s 265 -1.626925 13 H s
136 1.591556 5 C py 293 -1.569213 16 H s
166 1.559535 6 C pz 295 1.556080 16 H s
Vector 237 Occ=0.000000D+00 E= 2.853935D+00
MO Center= 1.8D+00, -1.4D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.776614 4 Si s 72 -4.107065 3 O s
39 2.875825 2 C s 283 2.851575 15 H s
303 2.861294 17 H s 68 2.661486 3 O s
103 2.271408 4 Si px 119 -2.224110 4 Si dxx
73 -1.866873 3 O px 343 1.660008 21 H s
Vector 238 Occ=0.000000D+00 E= 2.875340D+00
MO Center= -2.7D-01, -2.4D-02, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.026927 4 Si s 43 8.289754 2 C s
109 -8.057284 4 Si s 14 -7.535081 1 C s
72 -4.067847 3 O s 130 2.683038 5 C s
159 2.656499 6 C s 134 -2.455428 5 C s
163 -2.415589 6 C s 273 -2.297892 14 H s
Vector 239 Occ=0.000000D+00 E= 2.884847D+00
MO Center= -1.1D+00, -5.4D-01, 6.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.419917 11 H s 253 -2.383218 12 H s
233 -1.719715 10 H s 223 1.629686 9 H s
41 1.420817 2 C py 313 -1.398356 18 H s
245 -1.363706 11 H s 255 1.339431 12 H s
273 1.251646 14 H s 45 -1.208947 2 C py
Vector 240 Occ=0.000000D+00 E= 2.936293D+00
MO Center= -1.6D+00, -1.1D-01, 9.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.232835 4 Si s 14 6.831610 1 C s
43 -5.863462 2 C s 223 3.090379 9 H s
233 3.085197 10 H s 73 -2.909419 3 O px
10 -2.491948 1 C s 72 -2.388910 3 O s
35 2.328912 2 C s 39 -2.089222 2 C s
Vector 241 Occ=0.000000D+00 E= 2.972064D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.825041 4 Si s 43 5.413793 2 C s
112 -3.847122 4 Si pz 111 3.147429 4 Si py
44 2.778000 2 C px 243 2.787516 11 H s
253 2.777648 12 H s 14 2.263558 1 C s
167 1.907937 6 C s 138 1.878738 5 C s
Vector 242 Occ=0.000000D+00 E= 3.085912D+00
MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.420207 4 Si s 72 -7.339462 3 O s
68 6.367031 3 O s 43 6.146382 2 C s
10 -3.794207 1 C s 14 -3.481344 1 C s
106 -2.064177 4 Si px 223 2.032819 9 H s
233 2.031103 10 H s 243 1.694882 11 H s
Vector 243 Occ=0.000000D+00 E= 3.119966D+00
MO Center= 1.4D+00, -7.1D-02, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.948957 6 C s 138 -3.565682 5 C s
163 -3.137614 6 C s 134 2.950344 5 C s
104 -2.474664 4 Si py 313 2.270354 18 H s
273 -2.131970 14 H s 293 2.142142 16 H s
263 -1.921689 13 H s 303 1.796485 17 H s
Vector 244 Occ=0.000000D+00 E= 3.126261D+00
MO Center= 1.2D+00, 5.9D-01, -5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.711411 7 C s 192 -3.102126 7 C s
138 -3.082169 5 C s 333 2.800878 20 H s
323 2.703824 19 H s 167 -2.589236 6 C s
105 -2.539443 4 Si pz 93 -2.486280 4 Si s
134 2.189358 5 C s 68 -1.980996 3 O s
Vector 245 Occ=0.000000D+00 E= 3.175096D+00
MO Center= 1.1D+00, 2.4D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.886932 4 Si s 43 2.385610 2 C s
10 1.572049 1 C s 192 -1.509342 7 C s
109 -1.491739 4 Si s 263 -1.327570 13 H s
273 -1.327460 14 H s 313 -1.330405 18 H s
130 1.302818 5 C s 293 -1.273063 16 H s
Vector 246 Occ=0.000000D+00 E= 3.187854D+00
MO Center= 1.4D+00, -1.2D-01, 6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.287017 16 H s 263 2.174475 13 H s
283 1.659362 15 H s 303 -1.491820 17 H s
313 1.398621 18 H s 166 1.337222 6 C pz
181 -1.267690 6 C dyz 273 -1.212135 14 H s
136 1.195697 5 C py 333 -1.128272 20 H s
Vector 247 Occ=0.000000D+00 E= 3.195748D+00
MO Center= -7.7D-01, -5.5D-03, 7.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.598744 15 H s 303 -2.342946 17 H s
138 1.883208 5 C s 167 -1.751174 6 C s
130 -1.621394 5 C s 233 -1.534535 10 H s
223 1.500847 9 H s 159 1.468418 6 C s
323 -1.354898 19 H s 148 -1.310502 5 C dxx
Vector 248 Occ=0.000000D+00 E= 3.202055D+00
MO Center= 1.4D+00, 6.1D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.187863 21 H s 188 -2.703344 7 C s
196 2.395254 7 C s 206 -2.178422 7 C dxx
303 -2.077312 17 H s 273 -1.948358 14 H s
313 -1.925047 18 H s 333 1.844215 20 H s
323 1.808663 19 H s 123 -1.683359 4 Si dyz
Vector 249 Occ=0.000000D+00 E= 3.219534D+00
MO Center= -2.7D+00, -5.8D-01, 6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.604076 2 C s 213 -2.482195 8 H s
93 -2.174438 4 Si s 109 -2.124532 4 Si s
10 1.877695 1 C s 28 -1.180403 1 C dyz
14 -1.122788 1 C s 73 0.907972 3 O px
26 -0.817047 1 C dxz 22 0.806390 1 C dyz
Vector 250 Occ=0.000000D+00 E= 3.222178D+00
MO Center= -8.3D-01, 3.9D-02, -8.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.188631 5 C s 167 -2.190263 6 C s
303 -2.194903 17 H s 283 2.159046 15 H s
159 1.947318 6 C s 130 -1.927896 5 C s
313 -1.670284 18 H s 273 1.602616 14 H s
263 1.496962 13 H s 293 -1.492748 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239427D+00
MO Center= 5.0D-01, 1.5D-02, 2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.327156 4 Si s 68 4.200294 3 O s
72 -2.425011 3 O s 273 2.303125 14 H s
313 2.212031 18 H s 93 1.837694 4 Si s
14 -1.462163 1 C s 112 1.448530 4 Si pz
73 -1.228140 3 O px 103 1.204727 4 Si px
Vector 252 Occ=0.000000D+00 E= 3.245987D+00
MO Center= 1.2D+00, -2.6D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.253492 13 H s 293 -2.233366 16 H s
182 1.069910 6 C dzz 130 -0.971312 5 C s
153 -0.960328 5 C dzz 159 0.956041 6 C s
313 -0.895705 18 H s 151 -0.884136 5 C dyy
273 0.870432 14 H s 303 0.854657 17 H s
Vector 253 Occ=0.000000D+00 E= 3.275072D+00
MO Center= -2.2D-01, 7.9D-02, -9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.146144 2 C s 68 6.029859 3 O s
72 -5.961662 3 O s 14 -3.435283 1 C s
93 3.112008 4 Si s 39 3.007770 2 C s
323 2.031289 19 H s 333 1.960042 20 H s
40 1.906854 2 C px 188 -1.673594 7 C s
Vector 254 Occ=0.000000D+00 E= 3.282125D+00
MO Center= 2.9D-01, -2.6D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -0.998466 12 H s 243 0.971859 11 H s
333 0.887295 20 H s 313 -0.838051 18 H s
273 0.824184 14 H s 323 -0.809872 19 H s
263 0.746614 13 H s 163 0.738016 6 C s
134 -0.728245 5 C s 41 0.708645 2 C py
Vector 255 Occ=0.000000D+00 E= 3.314290D+00
MO Center= 9.9D-01, 2.4D-01, -2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.727478 4 Si s 93 3.504125 4 Si s
103 2.808495 4 Si px 119 -2.157236 4 Si dxx
68 2.020172 3 O s 72 -1.882357 3 O s
69 1.825877 3 O px 192 -1.697244 7 C s
10 1.607371 1 C s 167 1.433333 6 C s
Vector 256 Occ=0.000000D+00 E= 3.324083D+00
MO Center= -1.3D-01, -1.0D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.902060 11 H s 253 -0.901509 12 H s
263 0.905415 13 H s 293 -0.892157 16 H s
111 0.763760 4 Si py 41 0.758907 2 C py
166 0.740132 6 C pz 136 0.709570 5 C py
56 -0.675798 2 C dyy 58 0.676401 2 C dzz
Vector 257 Occ=0.000000D+00 E= 3.397001D+00
MO Center= 1.5D+00, -1.4D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.340580 15 H s 303 -2.243360 17 H s
138 -2.021966 5 C s 167 1.767559 6 C s
130 -1.602375 5 C s 159 1.516449 6 C s
263 1.241410 13 H s 135 -1.153839 5 C px
293 -1.152132 16 H s 164 1.137350 6 C px
Vector 258 Occ=0.000000D+00 E= 3.399164D+00
MO Center= 7.0D-01, 3.0D-01, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.186592 1 C s 196 -3.010064 7 C s
68 2.391817 3 O s 188 -2.076141 7 C s
167 1.974480 6 C s 343 1.970984 21 H s
333 1.768663 20 H s 323 1.737475 19 H s
138 1.669075 5 C s 39 -1.639905 2 C s
Vector 259 Occ=0.000000D+00 E= 3.406399D+00
MO Center= 8.2D-01, -1.0D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.296386 18 H s 161 1.204111 6 C py
273 -1.197631 14 H s 120 1.182235 4 Si dxy
133 1.187840 5 C pz 121 1.171100 4 Si dxz
167 -1.163769 6 C s 138 1.136352 5 C s
159 -1.114259 6 C s 263 -1.119523 13 H s
Vector 260 Occ=0.000000D+00 E= 3.415401D+00
MO Center= 3.4D-01, 3.7D-01, -5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.371099 1 C s 93 -3.686543 4 Si s
40 3.056210 2 C px 11 2.214437 1 C px
43 1.862612 2 C s 109 1.856900 4 Si s
14 -1.781016 1 C s 343 -1.642553 21 H s
193 1.361872 7 C px 53 -1.130363 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.475625D+00
MO Center= -1.8D+00, -5.1D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.197527 1 C dxy 41 -1.103384 2 C py
26 0.973886 1 C dxz 243 -0.971645 11 H s
253 0.973148 12 H s 42 -0.942393 2 C pz
137 0.834200 5 C pz 19 -0.824511 1 C dxy
165 0.820769 6 C py 120 0.816038 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.487431D+00
MO Center= -8.3D-01, -2.3D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.075840 2 C s 109 -5.119457 4 Si s
10 -5.040157 1 C s 43 4.753465 2 C s
72 -3.946817 3 O s 93 3.383415 4 Si s
11 -3.047163 1 C px 14 -2.351209 1 C s
167 2.159082 6 C s 138 2.098062 5 C s
Vector 263 Occ=0.000000D+00 E= 3.515702D+00
MO Center= 9.5D-01, 1.8D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.949954 5 C s 163 -2.906163 6 C s
167 -1.461115 6 C s 138 1.421118 5 C s
104 -1.298913 4 Si py 136 -1.294809 5 C py
149 1.183371 5 C dxy 207 1.111880 7 C dxy
105 -1.106219 4 Si pz 122 1.094830 4 Si dyy
Vector 264 Occ=0.000000D+00 E= 3.522868D+00
MO Center= -1.6D+00, -4.0D-01, 4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.800641 3 O s 39 -3.170172 2 C s
10 3.006223 1 C s 93 -2.520808 4 Si s
42 2.062825 2 C pz 38 1.696574 2 C pz
41 -1.698630 2 C py 163 1.656898 6 C s
243 -1.592064 11 H s 253 -1.557055 12 H s
Vector 265 Occ=0.000000D+00 E= 3.535002D+00
MO Center= 1.0D-01, -3.0D-02, 6.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.229478 7 C s 196 3.148440 7 C s
134 -2.745481 5 C s 163 -2.657344 6 C s
43 -2.182690 2 C s 123 2.112847 4 Si dyz
105 1.752343 4 Si pz 14 1.570623 1 C s
39 -1.484259 2 C s 138 -1.446145 5 C s
Vector 266 Occ=0.000000D+00 E= 3.556538D+00
MO Center= -1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.661859 3 O s 39 4.585478 2 C s
192 -3.705198 7 C s 196 -2.704635 7 C s
57 -2.543004 2 C dyz 35 -2.116554 2 C s
138 2.015477 5 C s 42 -1.991671 2 C pz
167 1.877807 6 C s 109 -1.847094 4 Si s
Vector 267 Occ=0.000000D+00 E= 3.565677D+00
MO Center= 6.0D-01, 1.2D-02, -2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.435029 6 C s 134 3.394739 5 C s
167 -2.344678 6 C s 138 2.174185 5 C s
104 -2.034170 4 Si py 105 -1.622505 4 Si pz
137 -1.625496 5 C pz 165 -1.608502 6 C py
107 -1.214210 4 Si py 25 1.041513 1 C dxy
Vector 268 Occ=0.000000D+00 E= 3.568043D+00
MO Center= 2.7D-01, -7.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.856980 13 H s 293 -1.841369 16 H s
162 1.516228 6 C pz 132 1.418653 5 C py
233 1.271708 10 H s 223 -1.241373 9 H s
323 1.163899 19 H s 12 -1.146818 1 C py
136 1.147874 5 C py 163 1.151408 6 C s
Vector 269 Occ=0.000000D+00 E= 3.577830D+00
MO Center= -1.8D+00, -3.4D-01, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.209442 7 C s 28 -2.029898 1 C dyz
13 1.990255 1 C pz 68 1.957253 3 O s
223 1.918246 9 H s 55 1.807890 2 C dxz
233 1.560243 10 H s 54 -1.369869 2 C dxy
9 1.356072 1 C pz 12 -1.325647 1 C py
Vector 270 Occ=0.000000D+00 E= 3.579503D+00
MO Center= 1.4D-01, 5.3D-02, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.720486 19 H s 273 1.653833 14 H s
233 1.395027 10 H s 313 -1.384577 18 H s
131 1.314071 5 C px 12 -1.278057 1 C py
253 -1.263852 12 H s 333 1.213758 20 H s
8 -1.190858 1 C py 190 1.079895 7 C py
Vector 271 Occ=0.000000D+00 E= 3.580331D+00
MO Center= 6.6D-01, 2.5D-01, -6.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.269502 21 H s 192 2.048856 7 C s
72 1.811635 3 O s 189 -1.751432 7 C px
193 -1.568328 7 C px 39 -1.552679 2 C s
93 -1.390049 4 Si s 206 -1.367419 7 C dxx
333 -1.130995 20 H s 303 -1.068493 17 H s
Vector 272 Occ=0.000000D+00 E= 3.596771D+00
MO Center= 5.5D-01, 4.9D-01, -7.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.682233 7 C s 109 3.656036 4 Si s
39 -2.965797 2 C s 43 -2.829834 2 C s
72 2.550481 3 O s 14 1.832777 1 C s
189 1.646351 7 C px 10 1.633752 1 C s
208 -1.545669 7 C dxz 303 1.534556 17 H s
Vector 273 Occ=0.000000D+00 E= 3.597540D+00
MO Center= -4.9D-01, -2.6D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 2.254258 10 H s 223 -1.964749 9 H s
283 1.940796 15 H s 8 -1.746784 1 C py
131 -1.618067 5 C px 303 -1.484181 17 H s
9 -1.381004 1 C pz 134 -1.385718 5 C s
163 1.278516 6 C s 160 1.263492 6 C px
Vector 274 Occ=0.000000D+00 E= 3.617710D+00
MO Center= 4.2D-01, 3.8D-02, -6.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.384565 8 H s 14 2.343599 1 C s
163 1.978404 6 C s 134 1.818487 5 C s
189 -1.528998 7 C px 6 -1.364140 1 C s
323 -1.354852 19 H s 343 1.347353 21 H s
108 -1.271709 4 Si pz 333 -1.242770 20 H s
Vector 275 Occ=0.000000D+00 E= 3.623805D+00
MO Center= 8.9D-02, 1.2D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.832960 20 H s 323 1.728968 19 H s
54 -1.566535 2 C dxy 190 -1.531100 7 C py
293 1.523031 16 H s 263 -1.376468 13 H s
162 -1.368106 6 C pz 283 1.349616 15 H s
134 1.314822 5 C s 55 -1.283291 2 C dxz
Vector 276 Occ=0.000000D+00 E= 3.630478D+00
MO Center= 1.4D-01, -2.3D-01, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.133849 2 C s 109 2.844361 4 Si s
72 -2.161755 3 O s 263 -2.099112 13 H s
213 1.954117 8 H s 293 -1.929613 16 H s
162 1.714131 6 C pz 132 -1.686011 5 C py
181 -1.589961 6 C dyz 233 -1.572769 10 H s
Vector 277 Occ=0.000000D+00 E= 3.631079D+00
MO Center= -1.6D+00, -5.6D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.578415 12 H s 243 3.500640 11 H s
37 2.302676 2 C py 41 2.009166 2 C py
38 1.977981 2 C pz 223 1.969932 9 H s
58 1.928351 2 C dzz 42 1.914890 2 C pz
56 -1.785580 2 C dyy 233 -1.471517 10 H s
Vector 278 Occ=0.000000D+00 E= 3.640706D+00
MO Center= -1.9D-03, -1.2D-01, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.118091 19 H s 109 1.589799 4 Si s
207 1.591756 7 C dxy 223 -1.474022 9 H s
253 -1.430749 12 H s 55 1.386250 2 C dxz
6 1.361807 1 C s 163 1.347070 6 C s
35 1.288825 2 C s 190 -1.245742 7 C py
Vector 279 Occ=0.000000D+00 E= 3.641477D+00
MO Center= -1.6D-01, -2.9D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.207172 4 Si s 333 1.814257 20 H s
233 -1.749152 10 H s 6 1.648664 1 C s
243 -1.573244 11 H s 35 1.540378 2 C s
134 1.530503 5 C s 208 -1.479674 7 C dxz
54 -1.464583 2 C dxy 112 1.416712 4 Si pz
Vector 280 Occ=0.000000D+00 E= 3.648383D+00
MO Center= -1.9D-01, -4.0D-01, 4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.872682 4 Si s 213 2.069487 8 H s
123 -1.820868 4 Si dyz 35 -1.677615 2 C s
243 1.672017 11 H s 253 1.674198 12 H s
263 1.662251 13 H s 293 1.622087 16 H s
68 1.600565 3 O s 57 -1.571252 2 C dyz
Vector 281 Occ=0.000000D+00 E= 3.662789D+00
MO Center= 8.9D-01, 4.6D-02, -1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.825429 4 Si s 93 -4.226311 4 Si s
134 2.965211 5 C s 163 2.973967 6 C s
192 2.977252 7 C s 138 -2.826221 5 C s
167 -2.813661 6 C s 72 2.601232 3 O s
39 -2.344390 2 C s 68 -2.258318 3 O s
Vector 282 Occ=0.000000D+00 E= 3.714599D+00
MO Center= -1.2D-01, -2.8D-01, 3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.581561 2 C s 39 4.245392 2 C s
109 -4.168523 4 Si s 68 3.431204 3 O s
112 -2.422218 4 Si pz 213 2.421814 8 H s
35 -2.067663 2 C s 111 1.985339 4 Si py
283 -1.967846 15 H s 303 -1.966543 17 H s
Vector 283 Occ=0.000000D+00 E= 3.777998D+00
MO Center= -1.0D+00, -4.5D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.178665 4 Si s 68 4.735086 3 O s
43 -4.000779 2 C s 72 -2.223703 3 O s
14 2.171451 1 C s 163 2.030859 6 C s
134 1.994760 5 C s 39 1.810974 2 C s
93 1.732175 4 Si s 40 -1.563421 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808454D+00
MO Center= -1.6D+00, 2.6D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.544012 5 C s 238 -0.545801 10 H pz
111 0.530082 4 Si py 227 -0.517139 9 H py
112 0.488146 4 Si pz 167 0.447529 6 C s
217 0.448657 8 H py 241 0.412202 10 H pz
336 -0.389650 20 H px 230 0.387575 9 H py
Vector 285 Occ=0.000000D+00 E= 3.819138D+00
MO Center= 5.1D-01, -6.0D-02, 7.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.698866 5 C s 167 -0.670890 6 C s
134 0.658047 5 C s 107 -0.611755 4 Si py
41 -0.558836 2 C py 163 -0.559400 6 C s
108 -0.492403 4 Si pz 42 -0.458938 2 C pz
253 0.429254 12 H s 243 -0.426097 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829396D+00
MO Center= 4.4D-01, 4.3D-01, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.581282 4 Si py 134 0.565003 5 C s
45 -0.464678 2 C py 167 0.456983 6 C s
163 -0.453801 6 C s 112 0.439831 4 Si pz
138 -0.440761 5 C s 336 0.416871 20 H px
244 -0.407626 11 H s 254 0.403946 12 H s
Vector 287 Occ=0.000000D+00 E= 3.842620D+00
MO Center= 1.5D+00, -4.0D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.844579 4 Si s 112 2.116226 4 Si pz
196 2.046393 7 C s 167 -2.031561 6 C s
68 1.963357 3 O s 138 -1.971542 5 C s
40 -1.818249 2 C px 111 -1.745700 4 Si py
14 -1.372033 1 C s 192 1.259207 7 C s
Vector 288 Occ=0.000000D+00 E= 3.946881D+00
MO Center= -7.9D-01, -8.3D-01, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.363963 5 C s 167 -1.301660 6 C s
248 0.724429 11 H pz 257 0.702111 12 H py
260 -0.632002 12 H py 251 -0.617947 11 H pz
41 0.570420 2 C py 111 -0.569762 4 Si py
37 -0.501485 2 C py 112 -0.483926 4 Si pz
Vector 289 Occ=0.000000D+00 E= 3.966812D+00
MO Center= 1.1D+00, 6.1D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.703078 2 C s 14 -1.475015 1 C s
109 -1.316338 4 Si s 93 -0.932338 4 Si s
11 0.820707 1 C px 112 -0.664610 4 Si pz
7 0.596965 1 C px 192 0.572894 7 C s
39 0.553443 2 C s 111 0.555011 4 Si py
Vector 290 Occ=0.000000D+00 E= 3.972768D+00
MO Center= 1.0D+00, -2.0D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.875910 5 C s 167 -0.800330 6 C s
243 -0.589943 11 H s 253 0.589621 12 H s
163 -0.576362 6 C s 134 0.569369 5 C s
307 0.505058 17 H py 288 0.487779 15 H pz
164 0.469969 6 C px 37 -0.463479 2 C py
Vector 291 Occ=0.000000D+00 E= 3.999021D+00
MO Center= 3.9D-02, -1.8D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.953250 5 C s 163 -0.933743 6 C s
173 -0.425253 6 C dxz 143 -0.409205 5 C dxy
223 -0.400547 9 H s 170 0.398326 6 C pz
181 -0.393961 6 C dyz 233 0.387991 10 H s
140 0.376011 5 C py 179 0.377712 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.014560D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.656330 1 C s 43 -4.057625 2 C s
93 3.760773 4 Si s 39 2.460985 2 C s
10 -1.947410 1 C s 72 -1.770307 3 O s
11 -1.758743 1 C px 40 -1.488200 2 C px
44 1.466980 2 C px 35 -1.367948 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027406D+00
MO Center= -1.4D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.820075 11 H s 254 -0.805733 12 H s
41 0.725731 2 C py 45 0.675401 2 C py
243 0.625115 11 H s 253 -0.612635 12 H s
42 0.581949 2 C pz 226 -0.559584 9 H px
46 0.550078 2 C pz 236 0.549873 10 H px
Vector 294 Occ=0.000000D+00 E= 4.057948D+00
MO Center= 4.6D-01, 7.4D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.357485 6 C s 134 3.143198 5 C s
167 -2.433206 6 C s 138 2.250155 5 C s
107 -2.082786 4 Si py 108 -1.536391 4 Si pz
159 0.768419 6 C s 130 -0.725675 5 C s
169 -0.692480 6 C py 177 0.658573 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.076214D+00
MO Center= -9.6D-01, -5.7D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.952317 7 C s 72 2.439072 3 O s
108 2.187114 4 Si pz 196 2.172629 7 C s
134 -2.136281 5 C s 93 -2.122626 4 Si s
163 -1.773154 6 C s 138 -1.683182 5 C s
107 -1.483273 4 Si py 167 -1.474423 6 C s
Vector 296 Occ=0.000000D+00 E= 4.079348D+00
MO Center= -2.9D-01, -2.3D-01, 3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.718493 4 Si py 259 -0.536156 12 H px
163 0.509314 6 C s 12 -0.494185 1 C py
249 0.467627 11 H px 256 0.468650 12 H px
234 0.438387 10 H s 246 -0.436727 11 H px
229 -0.432290 9 H px 54 0.419109 2 C dxy
Vector 297 Occ=0.000000D+00 E= 4.081414D+00
MO Center= -2.4D-01, -3.4D-01, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.477542 4 Si s 192 2.620111 7 C s
14 -2.504768 1 C s 196 2.444870 7 C s
138 -2.197247 5 C s 167 -2.192254 6 C s
39 -2.041103 2 C s 108 1.545477 4 Si pz
107 -1.299640 4 Si py 93 1.287152 4 Si s
Vector 298 Occ=0.000000D+00 E= 4.092141D+00
MO Center= 6.6D-01, -5.3D-02, 4.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.187084 4 Si s 14 -2.374731 1 C s
138 -2.196163 5 C s 167 -2.107213 6 C s
106 2.018801 4 Si px 43 1.946285 2 C s
93 -1.848048 4 Si s 72 1.593111 3 O s
73 1.560733 3 O px 39 1.548791 2 C s
Vector 299 Occ=0.000000D+00 E= 4.131131D+00
MO Center= -1.9D+00, -7.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.469693 1 C s 109 -1.407073 4 Si s
44 1.261940 2 C px 196 -1.233150 7 C s
112 -1.071968 4 Si pz 111 1.011686 4 Si py
108 -0.985993 4 Si pz 12 -0.962497 1 C py
167 0.906411 6 C s 72 0.773544 3 O s
Vector 300 Occ=0.000000D+00 E= 4.131647D+00
MO Center= -2.3D+00, -2.1D-01, 8.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.057748 1 C s 109 -1.049850 4 Si s
13 0.949844 1 C pz 112 -0.931078 4 Si pz
44 0.923257 2 C px 196 -0.907394 7 C s
107 0.841892 4 Si py 138 0.749415 5 C s
241 -0.707961 10 H pz 238 0.694312 10 H pz
Vector 301 Occ=0.000000D+00 E= 4.142272D+00
MO Center= 1.3D+00, 1.1D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.258520 4 Si s 14 -1.582827 1 C s
39 1.116153 2 C s 138 -1.067998 5 C s
167 -1.033426 6 C s 44 -0.896640 2 C px
106 0.896791 4 Si px 108 0.789046 4 Si pz
40 0.748259 2 C px 93 -0.690077 4 Si s
Vector 302 Occ=0.000000D+00 E= 4.149808D+00
MO Center= 1.3D+00, 7.8D-01, -9.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.966849 7 C py 195 0.772151 7 C pz
107 -0.724426 4 Si py 108 -0.666730 4 Si pz
350 -0.618234 21 H py 347 0.592416 21 H py
135 -0.541169 5 C px 351 -0.509661 21 H pz
164 0.494587 6 C px 348 0.486546 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.159041D+00
MO Center= 5.4D-01, -3.0D-01, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.073545 6 C px 193 -0.787829 7 C px
93 0.727021 4 Si s 109 0.703602 4 Si s
136 0.686483 5 C py 10 -0.652213 1 C s
43 -0.618520 2 C s 319 -0.566524 18 H px
274 -0.547142 14 H s 316 0.489714 18 H px
Vector 304 Occ=0.000000D+00 E= 4.159617D+00
MO Center= 5.0D-01, 4.1D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.053746 5 C px 193 -0.758184 7 C px
166 -0.704850 6 C pz 109 0.689677 4 Si s
93 0.642091 4 Si s 10 -0.609722 1 C s
43 -0.593412 2 C s 314 -0.558747 18 H s
279 -0.554271 14 H px 276 0.475983 14 H px
Vector 305 Occ=0.000000D+00 E= 4.171176D+00
MO Center= 1.5D+00, 3.9D-01, -4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.377549 3 O s 93 -5.775202 4 Si s
106 4.301582 4 Si px 39 -2.864709 2 C s
109 2.169171 4 Si s 73 1.963750 3 O px
10 1.612016 1 C s 110 -1.464560 4 Si px
68 -1.406528 3 O s 167 -1.289193 6 C s
Vector 306 Occ=0.000000D+00 E= 4.206018D+00
MO Center= -1.4D+00, -6.6D-01, 6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.383808 2 C s 43 2.838118 2 C s
68 -2.584021 3 O s 109 -2.249566 4 Si s
14 -2.069043 1 C s 93 -1.642254 4 Si s
42 -1.506811 2 C pz 41 1.230497 2 C py
10 -1.211990 1 C s 72 -0.897661 3 O s
Vector 307 Occ=0.000000D+00 E= 4.208500D+00
MO Center= 1.2D+00, 6.3D-05, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.013474 6 C pz 136 0.889323 5 C py
138 -0.855804 5 C s 137 -0.834109 5 C pz
167 0.713183 6 C s 194 -0.678980 7 C py
165 -0.558292 6 C py 195 -0.543435 7 C pz
311 -0.519648 17 H pz 264 0.505328 13 H s
Vector 308 Occ=0.000000D+00 E= 4.252313D+00
MO Center= -1.5D+00, -2.6D-01, 3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.056288 4 Si s 10 -2.542153 1 C s
109 2.230847 4 Si s 163 -1.786591 6 C s
134 -1.761793 5 C s 40 -1.294098 2 C px
14 -1.265518 1 C s 72 -1.142389 3 O s
196 1.001752 7 C s 138 -0.969584 5 C s
Vector 309 Occ=0.000000D+00 E= 4.263397D+00
MO Center= 3.4D-01, -1.5D-01, 7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.559181 4 Si s 72 -2.134323 3 O s
109 1.330461 4 Si s 39 1.249460 2 C s
43 1.058476 2 C s 68 -1.009198 3 O s
10 0.989392 1 C s 92 -0.967320 4 Si s
119 -0.868066 4 Si dxx 124 -0.837549 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.276976D+00
MO Center= 1.2D+00, 8.4D-01, -6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.752812 7 C s 14 3.485399 1 C s
134 -2.350515 5 C s 43 -1.968172 2 C s
109 -1.972925 4 Si s 195 1.494586 7 C pz
163 -1.441179 6 C s 44 1.288280 2 C px
137 1.221797 5 C pz 194 -1.158700 7 C py
Vector 311 Occ=0.000000D+00 E= 4.279302D+00
MO Center= 1.6D+00, -4.5D-01, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.888341 6 C s 134 -3.449768 5 C s
165 1.673660 6 C py 138 -1.415221 5 C s
167 1.383667 6 C s 136 1.239776 5 C py
137 1.228534 5 C pz 104 1.132223 4 Si py
166 0.847334 6 C pz 105 0.768154 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.334411D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.223131 4 Si s 40 -3.055021 2 C px
109 2.967504 4 Si s 10 -1.685988 1 C s
72 -1.664415 3 O s 134 -1.513403 5 C s
43 -1.454386 2 C s 138 -1.460922 5 C s
167 -1.429393 6 C s 163 -1.403260 6 C s
Vector 313 Occ=0.000000D+00 E= 4.470537D+00
MO Center= 1.6D+00, -3.3D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.925829 5 C s 167 -4.738543 6 C s
130 1.515242 5 C s 159 -1.484286 6 C s
264 -1.328975 13 H s 294 1.299352 16 H s
284 -1.283282 15 H s 274 -1.265009 14 H s
304 1.258452 17 H s 165 1.241859 6 C py
Vector 314 Occ=0.000000D+00 E= 4.477781D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.358137 7 C s 167 -2.965328 6 C s
138 -2.859349 5 C s 112 2.836021 4 Si pz
111 -2.335599 4 Si py 192 -2.196575 7 C s
188 2.181681 7 C s 14 -2.083604 1 C s
43 1.921348 2 C s 206 1.748919 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.497368D+00
MO Center= 1.5D+00, -1.2D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.458423 4 Si s 93 -5.136842 4 Si s
167 -5.135550 6 C s 138 -5.060601 5 C s
134 2.894529 5 C s 163 2.899670 6 C s
196 -2.775066 7 C s 159 -1.911164 6 C s
130 -1.895369 5 C s 165 1.781521 6 C py
Vector 316 Occ=0.000000D+00 E= 4.514171D+00
MO Center= -2.1D+00, -6.1D-01, 7.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.860124 4 Si s 14 -3.833794 1 C s
93 -2.441961 4 Si s 138 -2.310544 5 C s
167 -2.313653 6 C s 43 -1.749665 2 C s
72 1.684228 3 O s 73 1.613314 3 O px
244 1.387639 11 H s 254 1.392573 12 H s
Vector 317 Occ=0.000000D+00 E= 4.882122D+00
MO Center= -2.1D+00, -7.0D-01, 8.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.794923 2 C s 109 -3.347882 4 Si s
14 -2.126093 1 C s 7 -1.504314 1 C px
36 -1.341565 2 C px 24 -1.242299 1 C dxx
53 1.199599 2 C dxx 6 -1.181847 1 C s
68 1.136576 3 O s 35 1.090226 2 C s
Vector 318 Occ=0.000000D+00 E= 5.031865D+00
MO Center= 1.2D+00, 8.4D-02, -8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.800061 6 C dyz 162 -0.746734 6 C pz
132 -0.696775 5 C py 146 -0.675861 5 C dyz
190 0.532200 7 C py 263 -0.504781 13 H s
293 0.499257 16 H s 268 0.475702 13 H pz
274 -0.464858 14 H s 314 0.462987 18 H s
Vector 319 Occ=0.000000D+00 E= 5.040723D+00
MO Center= -1.2D+00, -5.6D-01, 6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.870448 11 H s 253 -0.872834 12 H s
37 0.860518 2 C py 38 0.693692 2 C pz
223 0.633621 9 H s 233 -0.631607 10 H s
247 0.632487 11 H py 258 0.611598 12 H pz
8 0.603975 1 C py 244 -0.520405 11 H s
Vector 320 Occ=0.000000D+00 E= 5.042454D+00
MO Center= 1.0D+00, -2.5D-01, 4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.762282 5 C s 131 0.728495 5 C px
160 -0.683030 6 C px 286 0.654205 15 H px
167 0.633702 6 C s 284 0.627404 15 H s
306 -0.619961 17 H px 304 -0.588022 17 H s
283 -0.539146 15 H s 243 0.528620 11 H s
Vector 321 Occ=0.000000D+00 E= 5.044838D+00
MO Center= 1.5D+00, 7.5D-01, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.023472 7 C px 109 -0.961977 4 Si s
43 0.946863 2 C s 196 -0.950730 7 C s
346 0.835940 21 H px 167 0.823414 6 C s
14 -0.807885 1 C s 344 0.759166 21 H s
343 -0.719559 21 H s 138 0.699410 5 C s
Vector 322 Occ=0.000000D+00 E= 5.064515D+00
MO Center= 9.5D-01, 9.7D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.871206 7 C py 138 0.752133 5 C s
191 0.708029 7 C pz 327 0.688522 19 H py
201 -0.669108 7 C dxy 338 0.662294 20 H pz
323 -0.657666 19 H s 333 0.655558 20 H s
167 -0.634860 6 C s 324 0.522942 19 H s
Vector 323 Occ=0.000000D+00 E= 5.071458D+00
MO Center= 9.0D-01, -2.6D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.109354 4 Si s 14 -1.716361 1 C s
44 -1.270343 2 C px 167 -0.972488 6 C s
112 0.932279 4 Si pz 175 -0.891671 6 C dyz
138 -0.873439 5 C s 192 0.849032 7 C s
162 0.829570 6 C pz 111 -0.808508 4 Si py
Vector 324 Occ=0.000000D+00 E= 5.072908D+00
MO Center= 1.1D+00, 5.0D-02, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.206325 4 Si s 196 -1.188159 7 C s
43 0.941223 2 C s 112 -0.909937 4 Si pz
93 -0.769115 4 Si s 131 -0.758016 5 C px
111 0.744622 4 Si py 160 -0.738777 6 C px
189 -0.658912 7 C px 283 0.638817 15 H s
Vector 325 Occ=0.000000D+00 E= 5.087967D+00
MO Center= -2.1D+00, -5.7D-01, 6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.422938 4 Si s 68 -1.266280 3 O s
213 1.019298 8 H s 9 -1.014085 1 C pz
22 0.835783 1 C dyz 43 -0.830951 2 C s
8 0.823351 1 C py 20 0.739698 1 C dxz
44 -0.687980 2 C px 214 -0.655266 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114923D+00
MO Center= -2.6D+00, -5.4D-01, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.914811 1 C py 9 0.737541 1 C pz
237 0.703734 10 H py 228 0.680548 9 H pz
223 0.611859 9 H s 233 -0.610591 10 H s
244 0.604734 11 H s 254 -0.604500 12 H s
138 0.569275 5 C s 37 -0.560721 2 C py
Vector 327 Occ=0.000000D+00 E= 5.142319D+00
MO Center= -9.5D-01, 4.4D-02, -7.9D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.370804 6 C s 138 1.320322 5 C s
66 1.261742 3 O py 70 -1.095196 3 O py
67 1.016253 3 O pz 62 -0.969997 3 O py
245 -0.955372 11 H s 255 0.954524 12 H s
71 -0.880078 3 O pz 45 -0.852215 2 C py
Vector 328 Occ=0.000000D+00 E= 5.325961D+00
MO Center= -9.8D-01, 3.0D-02, -6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.402822 4 Si s 69 2.659251 3 O px
68 2.641489 3 O s 103 1.797482 4 Si px
119 -1.471535 4 Si dxx 65 -1.420741 3 O px
73 -1.385622 3 O px 196 -1.229221 7 C s
43 -1.124016 2 C s 72 -1.081114 3 O s
Vector 329 Occ=0.000000D+00 E= 5.701880D+00
MO Center= -1.0D+00, -6.6D-02, 5.4D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.238932 4 Si s 39 3.180519 2 C s
72 -2.427494 3 O s 109 1.592091 4 Si s
69 1.536806 3 O px 192 -1.368339 7 C s
65 -1.270823 3 O px 73 -1.165701 3 O px
67 1.035416 3 O pz 103 0.992675 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.988848D+00
MO Center= -8.7D-01, 6.6D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.658448 3 O s 93 1.628866 4 Si s
80 1.527133 3 O dyz 196 1.263462 7 C s
163 -1.063293 6 C s 134 -1.047154 5 C s
86 -0.990499 3 O dyz 78 -0.917115 3 O dxz
103 0.872674 4 Si px 43 -0.815337 2 C s
Vector 331 Occ=0.000000D+00 E= 7.014061D+00
MO Center= -8.6D-01, 7.0D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.408107 3 O dxy 78 1.147191 3 O dxz
83 -0.904873 3 O dxy 84 -0.736502 3 O dxz
104 0.595677 4 Si py 243 0.512136 11 H s
253 -0.503085 12 H s 105 0.488905 4 Si pz
54 0.442102 2 C dxy 81 0.416482 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.083168D+00
MO Center= -8.9D-01, 7.4D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.904050 3 O dyy 81 -0.888940 3 O dzz
77 0.639701 3 O dxy 85 -0.641321 3 O dyy
87 0.627934 3 O dzz 78 0.554262 3 O dxz
54 -0.518496 2 C dxy 83 -0.468091 3 O dxy
55 -0.427445 2 C dxz 84 -0.405189 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.379151D+00
MO Center= -8.7D-01, 8.9D-02, -1.3D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.832630 3 O s 109 -2.073889 4 Si s
103 1.257231 4 Si px 43 -1.219084 2 C s
78 1.152575 3 O dxz 84 -1.126307 3 O dxz
77 -0.990242 3 O dxy 83 0.963532 3 O dxy
80 0.853883 3 O dyz 86 -0.854889 3 O dyz
Vector 334 Occ=0.000000D+00 E= 7.444634D+00
MO Center= -8.5D-01, 7.6D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.836882 3 O px 43 1.299865 2 C s
103 1.280717 4 Si px 14 -1.248215 1 C s
92 -1.080620 4 Si s 35 1.027586 2 C s
72 -0.997335 3 O s 40 0.985459 2 C px
86 0.983449 3 O dyz 76 -0.969674 3 O dxx
Vector 335 Occ=0.000000D+00 E= 8.726485D+00
MO Center= 1.1D+00, 3.0D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.339331 4 Si s 192 -4.453041 7 C s
134 -3.987984 5 C s 163 -3.990115 6 C s
92 3.224325 4 Si s 188 -2.574190 7 C s
119 -2.382616 4 Si dxx 72 -2.318796 3 O s
122 -2.213628 4 Si dyy 124 -2.223058 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.831337D+00
MO Center= -2.1D+00, -4.2D-01, 4.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.732703 1 C s 6 5.375282 1 C s
39 3.957503 2 C s 18 -2.612703 1 C dxx
21 -2.599066 1 C dyy 23 -2.599018 1 C dzz
35 2.523585 2 C s 109 -2.199109 4 Si s
192 2.197119 7 C s 14 2.120485 1 C s
Vector 337 Occ=0.000000D+00 E= 8.843047D+00
MO Center= -1.3D+00, -2.8D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.189056 2 C s 10 -6.025177 1 C s
6 -3.263579 1 C s 35 3.139463 2 C s
192 3.119828 7 C s 188 2.551515 7 C s
163 -2.367510 6 C s 134 -2.242759 5 C s
56 -2.172353 2 C dyy 58 -2.142309 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857509D+00
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.230498 5 C s 163 -6.110721 6 C s
130 4.175302 5 C s 159 -4.118468 6 C s
142 -2.284148 5 C dxx 145 -2.288328 5 C dyy
147 -2.280729 5 C dzz 171 2.249222 6 C dxx
174 2.245459 6 C dyy 176 2.254393 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.870202D+00
MO Center= 3.5D-02, 9.2D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.562028 2 C s 192 -5.552606 7 C s
163 3.305060 6 C s 188 -3.314215 7 C s
134 3.204215 5 C s 35 3.184339 2 C s
109 -3.189573 4 Si s 56 -2.357830 2 C dyy
58 -2.333525 2 C dzz 196 -2.336151 7 C s
Vector 340 Occ=0.000000D+00 E= 8.912173D+00
MO Center= 1.0D+00, 3.0D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.632538 4 Si s 93 5.180656 4 Si s
92 3.573068 4 Si s 192 3.452375 7 C s
188 2.947089 7 C s 134 2.803269 5 C s
163 2.805136 6 C s 130 2.437975 5 C s
159 2.445491 6 C s 90 -2.166993 4 Si s
Vector 341 Occ=0.000000D+00 E= 1.156772D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.266276 4 Si py 98 1.107411 4 Si py
101 -1.019199 4 Si py 105 1.019794 4 Si pz
95 -0.930612 4 Si py 99 0.891549 4 Si pz
102 -0.820611 4 Si pz 167 -0.817493 6 C s
138 0.777933 5 C s 96 -0.749211 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161507D+01
MO Center= 7.6D-01, 2.1D-01, -2.4D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.757086 4 Si s 196 2.147059 7 C s
112 1.870210 4 Si pz 167 -1.868866 6 C s
138 -1.857873 5 C s 14 -1.676648 1 C s
111 -1.530630 4 Si py 105 -1.288513 4 Si pz
44 -1.126883 2 C px 99 -1.084649 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.174211D+01
MO Center= 7.5D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.218024 4 Si s 103 -1.702671 4 Si px
97 -1.409319 4 Si px 100 1.383392 4 Si px
10 -1.338423 1 C s 109 1.324721 4 Si s
94 1.162014 4 Si px 68 -1.052409 3 O s
73 -1.037575 3 O px 72 -0.873164 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792355D+01
MO Center= -9.0D-01, 8.4D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.510103 3 O s 68 7.493734 3 O s
72 -4.457585 3 O s 43 3.493771 2 C s
76 -3.328755 3 O dxx 79 -3.324107 3 O dyy
81 -3.323991 3 O dzz 82 -2.900186 3 O dxx
85 -2.914019 3 O dyy 87 -2.914288 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506784D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.160611 1 C s 6 4.381402 1 C s
39 4.099681 2 C s 109 -3.900149 4 Si s
134 -3.697539 5 C s 163 -3.665817 6 C s
2 -3.273582 1 C s 130 -2.249588 5 C s
159 -2.233290 6 C s 18 -2.020389 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518580D+01
MO Center= 9.2D-01, 1.1D+00, -1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.023027 7 C s 109 4.994577 4 Si s
188 4.667511 7 C s 184 -4.116291 7 C s
211 -2.973143 7 C dzz 209 -2.923251 7 C dyy
206 -2.827138 7 C dxx 200 -2.508418 7 C dxx
203 -2.509596 7 C dyy 205 -2.510490 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526620D+01
MO Center= -2.0D-01, -4.5D-01, -7.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.640821 6 C s 10 6.084049 1 C s
192 -4.071569 7 C s 134 3.873498 5 C s
6 3.191253 1 C s 159 2.955541 6 C s
14 2.753216 1 C s 155 -2.760449 6 C s
2 -2.702638 1 C s 196 -2.192365 7 C s
Vector 348 Occ=0.000000D+00 E= 3.527043D+01
MO Center= 1.5D+00, 1.8D-02, 6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.254254 5 C s 163 -6.199472 6 C s
130 3.861449 5 C s 126 -3.566868 5 C s
159 -2.966742 6 C s 155 2.727439 6 C s
153 -2.691622 5 C dzz 148 -2.612624 5 C dxx
151 -2.561588 5 C dyy 142 -2.180348 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565288D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.138151 2 C s 31 -4.255408 2 C s
10 -4.128173 1 C s 35 3.944247 2 C s
53 -3.528028 2 C dxx 56 -3.504960 2 C dyy
58 -3.476804 2 C dzz 109 -3.217113 4 Si s
72 -2.749508 3 O s 50 -2.634688 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.813757D+01
MO Center= -9.0D-01, 8.7D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.761723 3 O s 64 5.215977 3 O s
72 -5.031900 3 O s 60 -4.417294 3 O s
43 3.913147 2 C s 93 3.012919 4 Si s
59 2.729956 3 O s 85 -2.734343 3 O dyy
87 -2.738441 3 O dzz 82 -2.707953 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451848D+02
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.268227 4 Si s 89 1.929093 4 Si s
90 -1.637143 4 Si s 88 -1.565711 4 Si s
109 1.146991 4 Si s 92 1.108840 4 Si s
72 -0.745623 3 O s 91 0.744890 4 Si s
119 -0.692647 4 Si dxx 122 -0.648305 4 Si dyy
center of mass
--------------
x = 0.02083776 y = 0.00188223 z = -0.00152176
moments of inertia (a.u.)
------------------
727.688268939292 -193.458349241152 219.069953727808
-193.458349241152 1469.616040386818 67.154547150172
219.069953727808 67.154547150172 1450.248570856107
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.139878 -0.846564 -0.846564 1.833005
1 0 1 0 -0.224039 0.387973 0.387973 -0.999985
1 0 0 1 0.283057 -0.513714 -0.513714 1.310484
2 2 0 0 -39.428582 -350.722214 -350.722214 662.015845
2 1 1 0 1.034603 -56.652387 -56.652387 114.339376
2 1 0 1 -1.259590 64.185086 64.185086 -129.629762
2 0 2 0 -40.072028 -134.600698 -134.600698 229.129369
2 0 1 1 -0.244381 19.772080 19.772080 -39.788541
2 0 0 2 -40.022180 -140.318868 -140.318868 240.615556
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.814031 -1.058185 1.159561 -0.000492 0.000379 -0.000512
2 C -2.994053 -1.343189 1.588429 -0.000414 -0.001258 0.001657
3 O -1.680777 0.148256 -0.229565 0.000312 0.000127 -0.000199
4 Si 1.443055 0.387282 -0.442329 -0.002180 0.000322 -0.000431
5 C 2.821775 1.697416 2.566417 0.000693 -0.000245 -0.000043
6 C 2.915015 -2.787146 -1.094503 0.000661 0.000102 0.000218
7 C 2.052362 2.598028 -3.135669 0.000052 0.000219 -0.000264
8 H -6.862331 -2.183215 2.531093 0.000751 0.000172 -0.000197
9 H -6.321405 -1.686311 -0.734587 0.000051 0.000220 -0.000017
10 H -6.376221 0.912975 1.355434 0.000067 -0.000018 -0.000221
11 H -2.437491 -3.326914 1.408004 0.000337 0.000522 0.000058
12 H -2.492546 -0.729551 3.498604 0.000354 -0.000173 -0.000516
13 H 2.528004 0.446555 4.179384 0.000072 0.000533 0.000317
14 H 1.993801 3.525804 3.039405 -0.000064 -0.000210 0.000415
15 H 4.857494 1.963104 2.360227 -0.000113 -0.000117 -0.000146
16 H 2.617868 -4.125979 0.445596 0.000088 -0.000411 -0.000454
17 H 4.952970 -2.589036 -1.349099 -0.000118 0.000160 0.000089
18 H 2.146237 -3.633664 -2.810458 -0.000056 -0.000360 0.000282
19 H 1.206814 4.448315 -2.808437 -0.000002 -0.000031 -0.000664
20 H 1.291963 1.869257 -4.906631 -0.000001 0.000636 -0.000105
21 H 4.084878 2.859141 -3.374324 0.000001 -0.000569 0.000731
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 50.43 |
----------------------------------------
| WALL | 0.05 | 50.51 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -563.89145494 -3.0D-04 0.00096 0.00026 0.04189 0.11321 1018.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51694 -0.00016
2 Stretch 1 8 1.09038 -0.00061
3 Stretch 1 9 1.08961 -0.00007
4 Stretch 1 10 1.08963 -0.00006
5 Stretch 2 3 1.42527 -0.00005
6 Stretch 2 11 1.09445 -0.00041
7 Stretch 2 12 1.09437 -0.00044
8 Stretch 3 4 1.66171 -0.00096
9 Stretch 4 5 1.88359 0.00067
10 Stretch 4 6 1.88353 0.00067
11 Stretch 4 7 1.87188 0.00040
12 Stretch 5 13 1.09126 -0.00009
13 Stretch 5 14 1.09122 -0.00006
14 Stretch 5 15 1.09186 -0.00011
15 Stretch 6 16 1.09127 -0.00009
16 Stretch 6 17 1.09187 -0.00011
17 Stretch 6 18 1.09120 -0.00007
18 Stretch 7 19 1.09036 -0.00013
19 Stretch 7 20 1.09036 -0.00013
20 Stretch 7 21 1.09173 -0.00016
21 Bend 1 2 3 108.88241 -0.00083
22 Bend 1 2 11 110.30613 0.00041
23 Bend 1 2 12 110.31886 0.00041
24 Bend 2 1 8 110.28031 -0.00038
25 Bend 2 1 9 110.46881 0.00005
26 Bend 2 1 10 110.45860 0.00004
27 Bend 2 3 4 124.95575 -0.00011
28 Bend 3 2 11 109.93965 0.00012
29 Bend 3 2 12 109.93222 0.00012
30 Bend 3 4 5 110.85881 0.00007
31 Bend 3 4 6 110.84995 0.00007
32 Bend 3 4 7 105.69491 0.00017
33 Bend 4 5 13 112.50142 0.00040
34 Bend 4 5 14 111.38989 0.00015
35 Bend 4 5 15 110.18690 -0.00022
36 Bend 4 6 16 112.49403 0.00040
37 Bend 4 6 17 110.20857 -0.00021
38 Bend 4 6 18 111.37187 0.00015
39 Bend 4 7 19 111.69177 0.00047
40 Bend 4 7 20 111.70345 0.00047
41 Bend 4 7 21 109.68681 -0.00083
42 Bend 5 4 6 108.84208 -0.00015
43 Bend 5 4 7 110.29443 -0.00008
44 Bend 6 4 7 110.28215 -0.00007
45 Bend 8 1 9 108.68668 0.00018
46 Bend 8 1 10 108.69035 0.00018
47 Bend 9 1 10 108.19521 -0.00006
48 Bend 11 2 12 107.45291 -0.00022
49 Bend 13 5 14 107.53074 -0.00033
50 Bend 13 5 15 107.26674 -0.00007
51 Bend 14 5 15 107.75204 0.00004
52 Bend 16 6 17 107.26591 -0.00007
53 Bend 16 6 18 107.53160 -0.00033
54 Bend 17 6 18 107.75635 0.00004
55 Bend 19 7 20 107.61774 -0.00043
56 Bend 19 7 21 107.99919 0.00015
57 Bend 20 7 21 107.99366 0.00016
58 Torsion 1 2 3 4 179.98166 0.00000
59 Torsion 2 3 4 5 -60.09170 0.00006
60 Torsion 2 3 4 6 60.90266 -0.00004
61 Torsion 2 3 4 7 -179.60426 0.00001
62 Torsion 3 2 1 8 -179.96824 0.00000
63 Torsion 3 2 1 9 59.86523 -0.00001
64 Torsion 3 2 1 10 -59.80371 0.00001
65 Torsion 3 4 5 13 64.09626 -0.00007
66 Torsion 3 4 5 14 -56.72844 -0.00003
67 Torsion 3 4 5 15 -176.25964 -0.00004
68 Torsion 3 4 6 16 -63.92354 0.00007
69 Torsion 3 4 6 17 176.42342 0.00004
70 Torsion 3 4 6 18 56.88417 0.00003
71 Torsion 3 4 7 19 59.75198 0.00005
72 Torsion 3 4 7 20 -60.83919 -0.00006
73 Torsion 3 4 7 21 179.45612 -0.00001
74 Torsion 4 3 2 11 -59.07129 0.00006
75 Torsion 4 3 2 12 59.02355 -0.00006
76 Torsion 5 4 6 16 58.25499 0.00011
77 Torsion 5 4 6 17 -61.39805 0.00008
78 Torsion 5 4 6 18 179.06270 0.00007
79 Torsion 5 4 7 19 -60.13206 -0.00009
80 Torsion 5 4 7 20 179.27677 -0.00020
81 Torsion 5 4 7 21 59.57208 -0.00015
82 Torsion 6 4 5 13 -58.07691 -0.00010
83 Torsion 6 4 5 14 -178.90161 -0.00007
84 Torsion 6 4 5 15 61.56719 -0.00007
85 Torsion 6 4 7 19 179.61886 0.00019
86 Torsion 6 4 7 20 59.02770 0.00008
87 Torsion 6 4 7 21 -60.67699 0.00014
88 Torsion 7 4 5 13 -179.18852 0.00013
89 Torsion 7 4 5 14 59.98678 0.00017
90 Torsion 7 4 5 15 -59.54442 0.00016
91 Torsion 7 4 6 16 179.37411 -0.00013
92 Torsion 7 4 6 17 59.72108 -0.00016
93 Torsion 7 4 6 18 -59.81817 -0.00017
94 Torsion 8 1 2 11 59.30966 0.00012
95 Torsion 8 1 2 12 -59.24743 -0.00012
96 Torsion 9 1 2 11 -60.85687 0.00011
97 Torsion 9 1 2 12 -179.41396 -0.00013
98 Torsion 10 1 2 11 179.47419 0.00013
99 Torsion 10 1 2 12 60.91710 -0.00011
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1021.8
Time prior to 1st pass: 1021.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8914716750 -9.68D+02 7.60D-05 2.66D-04 1045.8
d= 0,ls=0.0,diis 2 -563.8915152123 -4.35D-05 3.16D-05 1.15D-05 1070.0
d= 0,ls=0.0,diis 3 -563.8915140501 1.16D-06 1.37D-05 2.78D-05 1093.5
d= 0,ls=0.0,diis 4 -563.8915166166 -2.57D-06 1.36D-05 3.74D-07 1116.7
d= 0,ls=0.0,diis 5 -563.8915166473 -3.07D-08 1.61D-05 2.58D-08 1140.4
d= 0,ls=0.0,diis 6 -563.8915166552 -7.89D-09 1.12D-05 4.55D-09 1163.8
d= 0,ls=0.0,diis 7 -563.8915166567 -1.50D-09 5.20D-06 1.45D-09 1187.3
Total DFT energy = -563.891516656701
One electron energy = -1575.150766279564
Coulomb energy = 668.918418859881
Exchange-Corr. energy = -62.073575775607
Nuclear repulsion energy = 404.414406538589
Numeric. integr. density = 66.000014361669
Total iterative time = 165.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609373D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911090D+01
MO Center= -8.8D-01, 7.8D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463121 3 O s
68 0.043074 3 O s 72 -0.029596 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022216D+01
MO Center= -1.6D+00, -7.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565321 2 C s 31 0.453084 2 C s
39 0.088132 2 C s 109 -0.026289 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016036D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453104 1 C s
10 0.067124 1 C s 6 0.031500 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014567D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565165 5 C s 126 0.453065 5 C s
134 0.070470 5 C s 130 0.027867 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014562D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565165 6 C s 155 0.453066 6 C s
163 0.070348 6 C s 159 0.027903 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014337D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565160 7 C s 184 0.453079 7 C s
192 0.069511 7 C s 188 0.028150 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263565D+00
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566481 4 Si s 90 0.540478 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046098 4 Si s 109 0.026744 4 Si s
92 0.025112 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623262D+00
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684447 4 Si px 94 0.401837 4 Si px
100 0.063983 4 Si px 98 0.051743 4 Si py
99 -0.043952 4 Si pz 109 0.031338 4 Si s
95 0.030385 4 Si py 96 -0.025814 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621115D+00
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.540940 4 Si pz 98 -0.419805 4 Si py
96 0.317686 4 Si pz 95 -0.246547 4 Si py
97 0.066519 4 Si px 102 0.049840 4 Si pz
94 0.039051 4 Si px 101 -0.038690 4 Si py
109 0.026719 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621037D+00
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.542621 4 Si py 99 0.422820 4 Si pz
95 0.318633 4 Si py 96 0.248283 4 Si pz
101 0.049667 4 Si py 102 0.038693 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000874D+00
MO Center= -9.1D-01, -6.5D-02, 5.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.506012 3 O s 68 0.382071 3 O s
60 -0.172772 3 O s 35 0.145317 2 C s
93 0.130377 4 Si s 59 -0.112128 3 O s
39 0.086454 2 C s 72 -0.078598 3 O s
31 -0.064862 2 C s 91 -0.057208 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.513960D-01
MO Center= -2.1D+00, -5.1D-01, 5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333401 1 C s 35 0.289882 2 C s
68 -0.144743 3 O s 64 -0.134787 3 O s
10 0.130325 1 C s 2 -0.124145 1 C s
93 -0.123844 4 Si s 31 -0.101378 2 C s
92 -0.086323 4 Si s 1 -0.083260 1 C s
Vector 14 Occ=2.000000D+00 E=-7.115310D-01
MO Center= 1.1D+00, 1.6D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.243412 5 C s 159 0.242927 6 C s
188 0.226997 7 C s 92 0.187401 4 Si s
91 -0.107847 4 Si s 134 0.106397 5 C s
163 0.106260 6 C s 6 0.100847 1 C s
192 0.097699 7 C s 109 0.090111 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.809368D-01
MO Center= 1.6D+00, -2.7D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.328841 5 C s 159 -0.319135 6 C s
126 -0.118040 5 C s 134 0.114530 5 C s
155 0.114571 6 C s 163 -0.111249 6 C s
125 -0.078490 5 C s 273 0.077612 14 H s
283 0.077838 15 H s 263 0.077030 13 H s
Vector 16 Occ=2.000000D+00 E=-6.802079D-01
MO Center= 1.2D+00, 8.1D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376558 7 C s 159 -0.191223 6 C s
130 -0.173548 5 C s 184 -0.135265 7 C s
192 0.129529 7 C s 183 -0.089930 7 C s
343 0.089826 21 H s 323 0.087936 19 H s
333 0.087899 20 H s 322 0.076368 19 H s
Vector 17 Occ=2.000000D+00 E=-6.154294D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314980 2 C s 6 -0.275359 1 C s
68 -0.137217 3 O s 93 -0.135200 4 Si s
64 -0.111265 3 O s 31 -0.106396 2 C s
243 0.099352 11 H s 253 0.099329 12 H s
2 0.096633 1 C s 10 -0.089629 1 C s
Vector 18 Occ=2.000000D+00 E=-5.151613D-01
MO Center= -7.7D-01, -2.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.245507 4 Si s 65 0.232927 3 O px
92 0.221300 4 Si s 69 0.218780 3 O px
109 0.165173 4 Si s 61 0.158241 3 O px
38 0.149133 2 C pz 91 -0.147050 4 Si s
37 -0.120019 2 C py 43 -0.103842 2 C s
Vector 19 Occ=2.000000D+00 E=-4.717526D-01
MO Center= -1.7D+00, -5.9D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183486 2 C py 38 0.147752 2 C pz
243 -0.143120 11 H s 253 0.143125 12 H s
33 0.129903 2 C py 8 0.111963 1 C py
66 0.112483 3 O py 34 0.104606 2 C pz
242 -0.101969 11 H s 252 0.101965 12 H s
Vector 20 Occ=2.000000D+00 E=-4.321863D-01
MO Center= 8.4D-01, 1.5D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.289508 4 Si s 109 0.254220 4 Si s
91 -0.147540 4 Si s 161 0.139738 6 C py
133 -0.132303 5 C pz 103 0.118539 4 Si px
138 -0.107266 5 C s 165 0.107201 6 C py
167 -0.107298 6 C s 137 -0.101710 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.228589D-01
MO Center= -6.1D-01, -2.6D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.179140 2 C px 7 -0.159223 1 C px
67 0.145807 3 O pz 71 0.125286 3 O pz
32 0.121406 2 C px 66 -0.116529 3 O py
40 0.113908 2 C px 3 -0.110431 1 C px
63 0.099992 3 O pz 70 -0.099911 3 O py
Vector 22 Occ=2.000000D+00 E=-4.104190D-01
MO Center= 9.8D-01, 6.6D-01, -7.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159713 7 C py 333 -0.152697 20 H s
323 0.151022 19 H s 191 0.130253 7 C pz
186 0.115166 7 C py 332 -0.106544 20 H s
322 0.105423 19 H s 162 0.102473 6 C pz
194 0.100738 7 C py 263 -0.098608 13 H s
Vector 23 Occ=2.000000D+00 E=-4.056464D-01
MO Center= 8.7D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.146452 14 H s 313 0.145673 18 H s
162 -0.143642 6 C pz 132 0.138984 5 C py
131 -0.107605 5 C px 158 -0.103522 6 C pz
160 -0.103336 6 C px 272 0.103451 14 H s
312 0.102907 18 H s 128 0.100474 5 C py
Vector 24 Occ=2.000000D+00 E=-4.046870D-01
MO Center= -2.5D-01, -1.0D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.154454 8 H s 92 0.143131 4 Si s
189 -0.128451 7 C px 343 -0.121898 21 H s
7 0.113463 1 C px 212 -0.111009 8 H s
9 -0.106796 1 C pz 283 -0.100962 15 H s
303 -0.100296 17 H s 160 -0.097759 6 C px
Vector 25 Occ=2.000000D+00 E=-3.952771D-01
MO Center= 1.2D+00, -3.0D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173126 6 C px 131 0.171599 5 C px
303 -0.165587 17 H s 283 0.163247 15 H s
156 -0.123827 6 C px 127 0.122757 5 C px
164 -0.117545 6 C px 302 -0.117603 17 H s
135 0.116717 5 C px 282 0.115949 15 H s
Vector 26 Occ=2.000000D+00 E=-3.871826D-01
MO Center= 7.6D-01, 5.7D-01, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.207129 7 C px 343 0.175383 21 H s
185 0.147001 7 C px 193 0.146009 7 C px
342 0.128807 21 H s 36 -0.114832 2 C px
40 -0.091610 2 C px 7 0.090490 1 C px
131 -0.089131 5 C px 283 -0.088265 15 H s
Vector 27 Occ=2.000000D+00 E=-3.832428D-01
MO Center= 1.2D+00, 3.2D-01, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159688 6 C pz 132 0.151129 5 C py
190 -0.137529 7 C py 333 0.130258 20 H s
323 -0.128375 19 H s 313 -0.121807 18 H s
166 0.120720 6 C pz 273 0.120995 14 H s
263 -0.116766 13 H s 293 0.116702 16 H s
Vector 28 Occ=2.000000D+00 E=-3.747111D-01
MO Center= -1.4D+00, -2.5D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.173976 8 H s 9 0.159559 1 C pz
8 -0.129060 1 C py 92 0.127744 4 Si s
212 0.121986 8 H s 65 -0.115490 3 O px
5 0.114761 1 C pz 69 -0.112658 3 O px
13 0.107589 1 C pz 189 -0.101303 7 C px
Vector 29 Occ=2.000000D+00 E=-3.695100D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173951 1 C py 223 -0.163533 9 H s
233 0.163183 10 H s 9 0.140410 1 C pz
4 0.124088 1 C py 222 -0.120028 9 H s
12 0.119326 1 C py 232 0.119784 10 H s
66 -0.116456 3 O py 70 -0.110893 3 O py
Vector 30 Occ=2.000000D+00 E=-3.191469D-01
MO Center= -3.3D-01, 2.5D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.220450 3 O px 65 0.199491 3 O px
191 -0.155743 7 C pz 7 0.145700 1 C px
61 0.136219 3 O px 72 -0.132976 3 O s
105 0.129749 4 Si pz 190 0.127463 7 C py
195 -0.123144 7 C pz 36 -0.121286 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159114D-01
MO Center= 3.4D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.160214 6 C py 104 0.149268 4 Si py
133 -0.142951 5 C pz 165 -0.127841 6 C py
66 0.123448 3 O py 70 0.122772 3 O py
105 0.120063 4 Si pz 137 -0.114253 5 C pz
157 -0.105108 6 C py 67 0.099386 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.902520D-01
MO Center= 2.4D-01, 2.4D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.204520 2 C s 69 -0.172225 3 O px
65 -0.159689 3 O px 71 -0.150959 3 O pz
14 -0.149784 1 C s 191 -0.146965 7 C pz
67 -0.144762 3 O pz 195 -0.122707 7 C pz
190 0.120529 7 C py 70 0.117301 3 O py
Vector 33 Occ=2.000000D+00 E=-2.700338D-01
MO Center= -1.7D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.251199 3 O py 66 0.249791 3 O py
67 0.200841 3 O pz 71 0.201767 3 O pz
62 0.172631 3 O py 63 0.138792 3 O pz
161 0.130738 6 C py 133 0.122507 5 C pz
120 -0.112733 4 Si dxy 165 0.108060 6 C py
Vector 34 Occ=0.000000D+00 E=-1.343391D-02
MO Center= 9.8D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.344356 4 Si s 14 1.481920 1 C s
285 -1.089190 15 H s 305 -1.093224 17 H s
265 -0.953519 13 H s 295 -0.949037 16 H s
110 0.926285 4 Si px 345 -0.928846 21 H s
275 -0.804872 14 H s 315 -0.797354 18 H s
Vector 35 Occ=0.000000D+00 E= 2.999672D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.785127 1 C s 109 -4.173403 4 Si s
215 -1.405766 8 H s 345 1.379718 21 H s
110 -1.251612 4 Si px 305 1.122952 17 H s
285 1.116656 15 H s 196 -0.964866 7 C s
245 -0.928402 11 H s 255 -0.928591 12 H s
Vector 36 Occ=0.000000D+00 E= 9.291673D-03
MO Center= 6.6D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.861356 6 C s 138 2.810486 5 C s
275 -1.643789 14 H s 315 1.633020 18 H s
295 0.982891 16 H s 305 0.975076 17 H s
285 -0.966470 15 H s 265 -0.952850 13 H s
111 0.915164 4 Si py 245 0.804269 11 H s
Vector 37 Occ=0.000000D+00 E= 9.811209D-03
MO Center= -4.9D-01, 1.8D-01, -2.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.587126 1 C s 43 -2.266605 2 C s
196 2.086769 7 C s 325 -1.454703 19 H s
335 -1.456166 20 H s 265 1.299678 13 H s
295 1.268767 16 H s 138 -1.216798 5 C s
225 -1.158729 9 H s 112 -1.146426 4 Si pz
Vector 38 Occ=0.000000D+00 E= 2.698165D-02
MO Center= 8.1D-01, 1.7D-01, -1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.703259 1 C s 43 -4.641782 2 C s
109 4.652045 4 Si s 196 -4.152141 7 C s
285 -2.427556 15 H s 305 -2.411710 17 H s
255 1.254177 12 H s 245 1.247715 11 H s
325 1.202290 19 H s 335 1.194754 20 H s
Vector 39 Occ=0.000000D+00 E= 3.028539D-02
MO Center= 6.9D-03, 1.3D-01, -1.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.782622 21 H s 109 2.399431 4 Si s
215 2.316815 8 H s 112 2.282210 4 Si pz
275 -2.081134 14 H s 315 -2.063628 18 H s
111 -1.846785 4 Si py 196 -1.822019 7 C s
44 -1.468686 2 C px 14 -1.442569 1 C s
Vector 40 Occ=0.000000D+00 E= 3.492902D-02
MO Center= -2.8D-01, -3.4D-01, 4.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.611934 6 C s 138 3.525392 5 C s
255 2.460360 12 H s 245 -2.448031 11 H s
305 2.199884 17 H s 285 -2.185054 15 H s
225 -1.706334 9 H s 235 1.664382 10 H s
265 -1.275099 13 H s 295 1.243353 16 H s
Vector 41 Occ=0.000000D+00 E= 3.846732D-02
MO Center= 2.3D-01, 3.8D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.805807 19 H s 335 -2.800429 20 H s
138 2.556316 5 C s 167 -2.432470 6 C s
315 -1.894840 18 H s 275 1.838677 14 H s
255 -1.777624 12 H s 245 1.750834 11 H s
111 -1.682417 4 Si py 295 1.419425 16 H s
Vector 42 Occ=0.000000D+00 E= 4.127669D-02
MO Center= 2.2D-02, -5.0D-01, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.851284 1 C s 43 -6.933351 2 C s
44 2.649641 2 C px 265 -2.629588 13 H s
295 -2.560310 16 H s 275 2.155736 14 H s
315 2.123734 18 H s 245 1.831689 11 H s
255 1.800302 12 H s 15 1.766066 1 C px
Vector 43 Occ=0.000000D+00 E= 4.971272D-02
MO Center= -1.4D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.368282 4 Si s 43 -8.037280 2 C s
215 -3.604254 8 H s 14 3.497930 1 C s
196 -3.266529 7 C s 275 -2.445182 14 H s
315 -2.380601 18 H s 255 1.437129 12 H s
245 1.381519 11 H s 225 1.222596 9 H s
Vector 44 Occ=0.000000D+00 E= 5.946613D-02
MO Center= 5.2D-01, 5.5D-01, -6.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.999863 4 Si s 43 -6.029201 2 C s
345 -4.359361 21 H s 14 3.590189 1 C s
167 -3.045933 6 C s 138 -3.025387 5 C s
295 -2.133650 16 H s 215 2.091270 8 H s
265 -2.068074 13 H s 112 2.053221 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.298210D-02
MO Center= 2.9D-01, -5.9D-02, 5.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.900883 17 H s 285 3.843181 15 H s
225 -2.372902 9 H s 235 2.358394 10 H s
275 -1.792898 14 H s 315 1.795481 18 H s
295 1.620395 16 H s 265 -1.604568 13 H s
168 1.365888 6 C px 139 -1.348011 5 C px
Vector 46 Occ=0.000000D+00 E= 7.088022D-02
MO Center= 1.5D-01, 6.0D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.830327 20 H s 325 -3.791331 19 H s
275 3.619450 14 H s 315 -3.636466 18 H s
255 -2.216207 12 H s 245 2.191950 11 H s
138 -1.990071 5 C s 167 1.856529 6 C s
265 -1.701588 13 H s 295 1.685661 16 H s
Vector 47 Occ=0.000000D+00 E= 7.194032D-02
MO Center= 1.4D-01, -1.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.005189 4 Si s 43 3.078810 2 C s
72 -2.759334 3 O s 285 -2.681850 15 H s
305 -2.648167 17 H s 106 -1.595473 4 Si px
14 -1.562948 1 C s 215 1.385251 8 H s
167 -1.314057 6 C s 168 1.292746 6 C px
Vector 48 Occ=0.000000D+00 E= 7.394796D-02
MO Center= 1.7D+00, 2.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.073339 4 Si s 138 -7.644273 5 C s
167 -7.396961 6 C s 110 6.395400 4 Si px
196 -4.133675 7 C s 285 -3.383880 15 H s
305 -3.289231 17 H s 14 -2.724952 1 C s
345 -2.431853 21 H s 169 -2.200848 6 C py
Vector 49 Occ=0.000000D+00 E= 7.618990D-02
MO Center= -4.5D-01, -7.7D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.673538 11 H s 255 -4.648788 12 H s
265 4.521284 13 H s 295 -4.346703 16 H s
225 -3.024653 9 H s 235 3.019200 10 H s
167 2.700511 6 C s 45 2.284166 2 C py
138 -1.963782 5 C s 16 -1.768174 1 C py
Vector 50 Occ=0.000000D+00 E= 8.251990D-02
MO Center= -2.7D-01, -1.8D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.261843 4 Si s 110 5.310753 4 Si px
43 4.333314 2 C s 14 -3.566777 1 C s
345 -3.157401 21 H s 196 -2.979102 7 C s
138 -2.599786 5 C s 167 -2.511691 6 C s
46 -2.473949 2 C pz 45 1.983277 2 C py
Vector 51 Occ=0.000000D+00 E= 9.216982D-02
MO Center= 7.8D-02, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.334997 4 Si pz 111 -9.932521 4 Si py
109 9.037088 4 Si s 14 -7.310046 1 C s
167 -4.132651 6 C s 196 4.115589 7 C s
138 -4.073236 5 C s 44 -3.933373 2 C px
335 3.945558 20 H s 265 -3.912569 13 H s
Vector 52 Occ=0.000000D+00 E= 9.639549D-02
MO Center= 1.1D-01, -8.9D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.232509 4 Si pz 43 -4.955179 2 C s
110 -3.793761 4 Si px 111 3.742840 4 Si py
315 3.740103 18 H s 109 -2.778038 4 Si s
14 1.898295 1 C s 295 1.885487 16 H s
169 1.812365 6 C py 345 1.709122 21 H s
Vector 53 Occ=0.000000D+00 E= 9.649077D-02
MO Center= 3.6D-01, -2.2D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.210671 2 C s 111 6.461227 4 Si py
110 5.027916 4 Si px 275 -3.454351 14 H s
345 -2.697423 21 H s 109 2.564548 4 Si s
14 -2.429844 1 C s 141 1.830785 5 C pz
44 1.571457 2 C px 15 -1.546906 1 C px
Vector 54 Occ=0.000000D+00 E= 1.011799D-01
MO Center= 8.6D-01, 4.8D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.251409 4 Si s 112 4.372547 4 Si pz
138 -4.223548 5 C s 167 -3.944642 6 C s
196 -3.852676 7 C s 43 -3.137959 2 C s
110 3.135598 4 Si px 111 -2.956354 4 Si py
141 2.966180 5 C pz 265 -2.970828 13 H s
Vector 55 Occ=0.000000D+00 E= 1.038356D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.449375 6 C s 138 5.190207 5 C s
111 -2.909179 4 Si py 295 -2.463166 16 H s
169 -2.449563 6 C py 285 -2.402704 15 H s
112 -2.323071 4 Si pz 141 -2.239023 5 C pz
305 2.225867 17 H s 265 2.176583 13 H s
Vector 56 Occ=0.000000D+00 E= 1.120110D-01
MO Center= -4.6D-01, -3.6D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.834789 4 Si s 14 13.351258 1 C s
43 -7.766494 2 C s 15 3.040358 1 C px
44 2.819642 2 C px 245 -2.590720 11 H s
255 -2.494938 12 H s 112 2.350835 4 Si pz
315 -2.073346 18 H s 275 -2.056285 14 H s
Vector 57 Occ=0.000000D+00 E= 1.209860D-01
MO Center= -1.8D+00, -2.1D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.958760 4 Si s 14 -10.060216 1 C s
44 -8.411348 2 C px 43 8.013417 2 C s
15 -5.607969 1 C px 225 -2.924816 9 H s
17 -2.713928 1 C pz 235 -2.668279 10 H s
345 -2.438105 21 H s 295 -2.307007 16 H s
Vector 58 Occ=0.000000D+00 E= 1.230142D-01
MO Center= -7.4D-01, -4.6D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.944326 4 Si py 235 -3.646199 10 H s
16 3.375260 1 C py 225 3.355156 9 H s
112 3.330222 4 Si pz 305 2.901323 17 H s
285 -2.731840 15 H s 45 -2.427079 2 C py
17 2.413795 1 C pz 168 -2.293862 6 C px
Vector 59 Occ=0.000000D+00 E= 1.277726D-01
MO Center= 2.4D-02, -1.2D-01, 1.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.809047 4 Si s 43 -11.679537 2 C s
110 4.999302 4 Si px 345 -4.234874 21 H s
285 -4.076471 15 H s 305 -4.029676 17 H s
167 -3.824163 6 C s 138 -3.781194 5 C s
255 3.405059 12 H s 245 3.356766 11 H s
Vector 60 Occ=0.000000D+00 E= 1.355164D-01
MO Center= -9.8D-01, -4.2D-01, 5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.693134 1 C s 196 -5.560550 7 C s
215 -3.149181 8 H s 265 3.098684 13 H s
295 3.045586 16 H s 255 2.889738 12 H s
245 2.871045 11 H s 285 -2.389658 15 H s
110 2.367758 4 Si px 305 -2.340243 17 H s
Vector 61 Occ=0.000000D+00 E= 1.411238D-01
MO Center= 4.2D-01, -5.9D-01, 7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.955067 5 C s 167 -10.795137 6 C s
111 -5.185162 4 Si py 112 -4.434848 4 Si pz
245 3.011909 11 H s 255 -3.014591 12 H s
295 2.901998 16 H s 265 -2.843513 13 H s
335 -1.868382 20 H s 325 1.827476 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466556D-01
MO Center= -2.3D-01, 4.3D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.700258 5 C s 167 -5.336833 6 C s
325 5.311138 19 H s 335 -4.763629 20 H s
112 -4.317462 4 Si pz 111 -4.142706 4 Si py
225 -3.264660 9 H s 235 3.254677 10 H s
315 -3.253170 18 H s 245 -3.131710 11 H s
Vector 63 Occ=0.000000D+00 E= 1.467720D-01
MO Center= -9.1D-01, -1.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.909091 1 C s 43 -10.708339 2 C s
44 9.348640 2 C px 109 7.291188 4 Si s
167 -6.886187 6 C s 138 -6.406842 5 C s
110 4.982094 4 Si px 275 4.578699 14 H s
215 -4.482202 8 H s 315 4.392454 18 H s
Vector 64 Occ=0.000000D+00 E= 1.483359D-01
MO Center= 1.3D+00, 4.7D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.754163 7 C s 43 14.226837 2 C s
112 -8.340329 4 Si pz 111 7.549434 4 Si py
14 -6.639121 1 C s 110 6.285325 4 Si px
167 4.511857 6 C s 138 3.612648 5 C s
305 -3.315282 17 H s 285 -3.212442 15 H s
Vector 65 Occ=0.000000D+00 E= 1.536503D-01
MO Center= -9.5D-01, 3.0D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.118343 1 C s 43 -11.384564 2 C s
109 6.852122 4 Si s 110 5.305835 4 Si px
44 4.807831 2 C px 15 4.352844 1 C px
167 -4.353236 6 C s 138 -4.273746 5 C s
215 3.761224 8 H s 196 -3.619698 7 C s
Vector 66 Occ=0.000000D+00 E= 1.578282D-01
MO Center= 8.0D-01, -3.9D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.089848 2 C s 14 -11.652605 1 C s
112 -9.932213 4 Si pz 111 8.823426 4 Si py
345 -6.073582 21 H s 265 5.927108 13 H s
295 5.930073 16 H s 110 5.143278 4 Si px
196 -4.647195 7 C s 245 -4.603544 11 H s
Vector 67 Occ=0.000000D+00 E= 1.585124D-01
MO Center= 8.1D-01, -2.1D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.603888 14 H s 315 6.354224 18 H s
255 6.152522 12 H s 245 -5.532031 11 H s
112 5.445277 4 Si pz 111 4.550393 4 Si py
140 4.531069 5 C py 170 3.723655 6 C pz
305 3.291533 17 H s 285 -3.203808 15 H s
Vector 68 Occ=0.000000D+00 E= 1.667910D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.934356 5 C s 167 -10.918635 6 C s
169 -4.894417 6 C py 141 -4.250446 5 C pz
45 -3.778947 2 C py 140 -3.651008 5 C py
315 -3.176220 18 H s 46 -3.041086 2 C pz
275 2.996302 14 H s 170 -2.827581 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.704634D-01
MO Center= -1.2D+00, -1.5D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.387690 4 Si s 43 -20.514129 2 C s
196 -13.409819 7 C s 14 12.753680 1 C s
345 -4.819878 21 H s 275 -4.167508 14 H s
197 3.806356 7 C px 315 -3.782371 18 H s
215 -3.528326 8 H s 112 -3.071978 4 Si pz
Vector 70 Occ=0.000000D+00 E= 1.719788D-01
MO Center= 8.2D-01, 1.1D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 57.302807 4 Si s 138 -16.509279 5 C s
167 -15.438849 6 C s 14 -14.940601 1 C s
196 -13.323940 7 C s 112 12.696519 4 Si pz
111 -10.172972 4 Si py 44 -7.177940 2 C px
140 6.678668 5 C py 305 -5.205172 17 H s
Vector 71 Occ=0.000000D+00 E= 1.729218D-01
MO Center= 9.9D-01, -2.0D-01, -3.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.472512 4 Si s 167 -6.306759 6 C s
295 6.158388 16 H s 170 -5.843587 6 C pz
265 -5.824817 13 H s 315 -5.132509 18 H s
325 -5.029310 19 H s 198 4.957574 7 C py
335 4.854507 20 H s 275 3.794690 14 H s
Vector 72 Occ=0.000000D+00 E= 1.814401D-01
MO Center= 1.3D+00, 8.0D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.432032 4 Si s 112 18.082142 4 Si pz
167 -15.602921 6 C s 138 -15.074685 5 C s
111 -14.965060 4 Si py 14 -13.110860 1 C s
196 11.386449 7 C s 44 -8.793151 2 C px
325 6.098055 19 H s 335 5.772787 20 H s
Vector 73 Occ=0.000000D+00 E= 1.842002D-01
MO Center= 3.2D-01, -2.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 7.833617 4 Si px 285 -5.822535 15 H s
168 -5.413757 6 C px 138 4.798075 5 C s
305 4.591997 17 H s 109 -4.145255 4 Si s
255 -3.554288 12 H s 265 3.491440 13 H s
197 -3.310623 7 C px 46 2.580650 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.842200D-01
MO Center= 3.3D-01, 3.4D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 9.852666 4 Si px 305 -5.270770 17 H s
139 -5.210461 5 C px 197 -3.894841 7 C px
245 -3.464651 11 H s 285 3.460172 15 H s
106 -2.842856 4 Si px 45 -2.812412 2 C py
44 -2.701975 2 C px 295 2.556541 16 H s
Vector 75 Occ=0.000000D+00 E= 1.863896D-01
MO Center= 4.3D-01, -7.2D-02, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.072484 4 Si s 138 -25.222929 5 C s
167 -25.268305 6 C s 43 -16.578708 2 C s
112 11.433339 4 Si pz 111 -9.256977 4 Si py
169 -8.559592 6 C py 141 7.984148 5 C pz
110 7.069535 4 Si px 295 -6.139446 16 H s
Vector 76 Occ=0.000000D+00 E= 1.917304D-01
MO Center= -2.6D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.678274 5 C s 167 -7.137809 6 C s
335 -5.565062 20 H s 325 5.289361 19 H s
245 2.965254 11 H s 315 2.845384 18 H s
255 -2.805606 12 H s 275 -2.740715 14 H s
198 -2.719895 7 C py 45 2.623619 2 C py
Vector 77 Occ=0.000000D+00 E= 1.970152D-01
MO Center= 7.1D-01, -6.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.286725 16 H s 265 6.089570 13 H s
245 4.649162 11 H s 255 -4.618525 12 H s
111 -4.557375 4 Si py 138 -3.731738 5 C s
112 -3.272684 4 Si pz 167 2.931357 6 C s
45 2.789072 2 C py 170 2.578109 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.032576D-01
MO Center= -1.3D-01, -9.2D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.196214 1 C s 109 -29.491653 4 Si s
43 -20.116700 2 C s 112 -19.642218 4 Si pz
167 18.693892 6 C s 138 18.195984 5 C s
111 15.975274 4 Si py 44 15.540642 2 C px
196 -12.821407 7 C s 15 7.512287 1 C px
Vector 79 Occ=0.000000D+00 E= 2.094038D-01
MO Center= -1.5D+00, -3.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.319351 11 H s 255 -5.286700 12 H s
45 3.889823 2 C py 225 -3.660900 9 H s
235 3.673147 10 H s 46 3.130479 2 C pz
295 -2.700606 16 H s 265 2.626334 13 H s
16 -2.075314 1 C py 111 -1.739331 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.138539D-01
MO Center= 5.0D-02, -2.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.404345 4 Si pz 196 24.437703 7 C s
111 -23.434272 4 Si py 109 22.260914 4 Si s
14 -15.177098 1 C s 44 -15.036394 2 C px
167 -14.097867 6 C s 138 -13.882529 5 C s
43 -8.456456 2 C s 265 -6.536983 13 H s
Vector 81 Occ=0.000000D+00 E= 2.254555D-01
MO Center= 6.3D-01, -3.8D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.984836 4 Si py 274 -2.778321 14 H s
314 2.752221 18 H s 275 -2.696996 14 H s
315 2.646441 18 H s 140 2.584781 5 C py
112 2.550529 4 Si pz 225 2.510542 9 H s
235 -2.504745 10 H s 170 2.473198 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.387273D-01
MO Center= -1.3D-01, -1.6D-02, 9.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.479390 4 Si s 14 -23.443381 1 C s
43 20.309731 2 C s 44 -8.219082 2 C px
15 -7.789455 1 C px 196 -7.316585 7 C s
110 6.432520 4 Si px 72 -5.452754 3 O s
345 -4.695643 21 H s 167 -4.664362 6 C s
Vector 83 Occ=0.000000D+00 E= 2.428947D-01
MO Center= -9.2D-01, -4.6D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.439848 2 C s 14 -13.872808 1 C s
112 -8.089999 4 Si pz 196 -7.658961 7 C s
111 7.428402 4 Si py 110 6.037111 4 Si px
15 -4.216794 1 C px 72 -4.002932 3 O s
167 3.898452 6 C s 138 3.417564 5 C s
Vector 84 Occ=0.000000D+00 E= 2.443487D-01
MO Center= 9.6D-02, -2.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 57.869049 4 Si s 43 -27.716382 2 C s
14 22.288638 1 C s 167 -14.246398 6 C s
138 -14.046473 5 C s 110 8.390206 4 Si px
196 -8.166459 7 C s 44 6.426645 2 C px
15 6.317116 1 C px 169 -5.879491 6 C py
Vector 85 Occ=0.000000D+00 E= 2.471128D-01
MO Center= -2.3D-01, 4.4D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.838550 4 Si py 112 10.283315 4 Si pz
138 -5.829269 5 C s 45 -5.043360 2 C py
167 4.748751 6 C s 275 -4.362998 14 H s
315 4.211519 18 H s 46 -4.010592 2 C pz
141 3.983794 5 C pz 325 -3.864436 19 H s
Vector 86 Occ=0.000000D+00 E= 2.715985D-01
MO Center= -1.1D+00, -5.7D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 42.978628 4 Si s 14 -17.617773 1 C s
44 -15.273175 2 C px 167 -10.202583 6 C s
138 -10.078173 5 C s 72 5.110142 3 O s
112 5.109751 4 Si pz 15 -5.005848 1 C px
43 4.308754 2 C s 110 -4.212296 4 Si px
Vector 87 Occ=0.000000D+00 E= 2.939828D-01
MO Center= -2.2D+00, -2.6D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.224864 1 C s 43 -19.737226 2 C s
109 15.728723 4 Si s 167 -7.592022 6 C s
138 -7.427699 5 C s 196 7.417047 7 C s
10 7.238843 1 C s 112 6.446449 4 Si pz
111 -5.203473 4 Si py 214 -4.309190 8 H s
Vector 88 Occ=0.000000D+00 E= 3.035560D-01
MO Center= -6.6D-01, -1.0D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.857782 2 C s 14 -16.695083 1 C s
109 -14.425568 4 Si s 39 9.782251 2 C s
196 7.794896 7 C s 72 -4.109089 3 O s
10 -3.413294 1 C s 75 -3.255849 3 O pz
244 -3.206600 11 H s 245 -3.169083 11 H s
Vector 89 Occ=0.000000D+00 E= 3.138186D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.657160 5 C s 167 -26.579497 6 C s
169 -7.730290 6 C py 141 -7.037070 5 C pz
111 -5.253727 4 Si py 284 -4.645875 15 H s
304 4.620373 17 H s 107 -4.336051 4 Si py
112 -4.221018 4 Si pz 140 -3.895840 5 C py
Vector 90 Occ=0.000000D+00 E= 3.221654D-01
MO Center= 1.4D-01, -1.2D-02, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.791475 4 Si s 14 -15.193502 1 C s
196 -10.848185 7 C s 44 -9.723999 2 C px
167 -5.939221 6 C s 112 5.373883 4 Si pz
72 -5.233878 3 O s 111 -4.795958 4 Si py
138 -4.566956 5 C s 93 3.665615 4 Si s
Vector 91 Occ=0.000000D+00 E= 3.292332D-01
MO Center= -3.3D-01, 1.9D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.107150 11 H s 255 -2.971443 12 H s
45 2.931608 2 C py 74 -2.813491 3 O py
108 2.446637 4 Si pz 46 2.211562 2 C pz
75 -2.200224 3 O pz 107 2.201386 4 Si py
196 2.162569 7 C s 138 -2.024394 5 C s
Vector 92 Occ=0.000000D+00 E= 3.331449D-01
MO Center= 1.0D+00, 7.3D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 38.277371 7 C s 138 -25.032545 5 C s
167 -24.820638 6 C s 14 -21.029036 1 C s
112 19.100884 4 Si pz 109 17.511313 4 Si s
111 -15.607041 4 Si py 44 -10.235137 2 C px
199 9.966192 7 C pz 198 -7.933826 7 C py
Vector 93 Occ=0.000000D+00 E= 3.509821D-01
MO Center= -6.0D-01, 4.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.567482 2 C s 196 -14.787182 7 C s
112 -6.570836 4 Si pz 109 -6.400197 4 Si s
14 6.190331 1 C s 111 5.301966 4 Si py
44 4.578082 2 C px 73 3.770518 3 O px
192 -3.623672 7 C s 110 3.426766 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.588782D-01
MO Center= 4.2D-01, -1.0D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.317572 5 C s 167 13.125925 6 C s
14 -9.845320 1 C s 93 -9.794370 4 Si s
109 -9.512716 4 Si s 196 7.544146 7 C s
44 -4.584087 2 C px 43 4.204848 2 C s
192 3.869516 7 C s 274 -3.783769 14 H s
Vector 95 Occ=0.000000D+00 E= 3.644624D-01
MO Center= 7.6D-01, 5.2D-03, 4.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.443913 6 C s 138 12.872541 5 C s
111 -3.634277 4 Si py 335 -3.030877 20 H s
112 -3.006272 4 Si pz 325 3.013522 19 H s
107 2.956129 4 Si py 294 2.691713 16 H s
295 2.658362 16 H s 265 -2.636100 13 H s
Vector 96 Occ=0.000000D+00 E= 3.757271D-01
MO Center= 9.4D-01, -1.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.521180 4 Si s 138 -19.008664 5 C s
167 -18.611292 6 C s 43 -15.431472 2 C s
14 -10.555878 1 C s 112 10.303542 4 Si pz
72 9.161408 3 O s 111 -8.374365 4 Si py
44 -8.201202 2 C px 106 7.350963 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.852062D-01
MO Center= -7.2D-02, 2.1D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.443455 2 C s 109 -10.044721 4 Si s
72 -5.818762 3 O s 14 -5.476909 1 C s
196 4.023860 7 C s 106 3.198142 4 Si px
108 -3.053195 4 Si pz 107 2.646033 4 Si py
46 -2.199770 2 C pz 112 -2.111307 4 Si pz
Vector 98 Occ=0.000000D+00 E= 3.971810D-01
MO Center= 2.1D-02, -4.1D-02, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.005631 5 C s 167 -7.659917 6 C s
107 -3.817913 4 Si py 45 -3.480893 2 C py
108 -3.178711 4 Si pz 111 -3.003769 4 Si py
46 -2.799163 2 C pz 169 -2.740601 6 C py
112 -2.560104 4 Si pz 141 -2.509363 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.062595D-01
MO Center= -9.4D-01, 1.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.764279 5 C s 167 13.820695 6 C s
196 -13.366780 7 C s 109 -9.726957 4 Si s
73 -5.598869 3 O px 112 -5.402116 4 Si pz
110 -4.830681 4 Si px 111 4.387501 4 Si py
43 -3.406059 2 C s 344 3.411904 21 H s
Vector 100 Occ=0.000000D+00 E= 4.312583D-01
MO Center= -7.3D-01, -3.6D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.189303 2 C s 14 20.806850 1 C s
93 -12.369988 4 Si s 72 9.175347 3 O s
110 -7.420531 4 Si px 109 -7.289428 4 Si s
10 6.002487 1 C s 196 6.016955 7 C s
44 5.184953 2 C px 106 5.089572 4 Si px
Vector 101 Occ=0.000000D+00 E= 4.414918D-01
MO Center= 1.0D+00, 2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.904391 4 Si s 109 19.085126 4 Si s
72 -11.280930 3 O s 110 8.147290 4 Si px
43 -7.847104 2 C s 14 7.431152 1 C s
106 -7.358407 4 Si px 73 -6.379575 3 O px
167 -5.044890 6 C s 138 -4.913965 5 C s
Vector 102 Occ=0.000000D+00 E= 4.458556D-01
MO Center= -1.4D+00, -3.1D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.123444 6 C s 138 6.006262 5 C s
134 -4.697439 5 C s 163 4.629242 6 C s
107 2.687122 4 Si py 295 2.637643 16 H s
111 -2.561365 4 Si py 265 -2.554119 13 H s
255 2.534143 12 H s 245 -2.479246 11 H s
Vector 103 Occ=0.000000D+00 E= 4.511081D-01
MO Center= -1.1D+00, 1.1D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.003491 7 C s 43 -12.427293 2 C s
109 9.733853 4 Si s 112 9.694696 4 Si pz
111 -8.095226 4 Si py 167 -7.624115 6 C s
138 -7.456836 5 C s 72 7.131060 3 O s
39 -6.685849 2 C s 14 5.415594 1 C s
Vector 104 Occ=0.000000D+00 E= 4.661071D-01
MO Center= 1.5D-01, 6.9D-02, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.683074 5 C s 111 4.620875 4 Si py
163 -4.621342 6 C s 112 4.047916 4 Si pz
245 -3.593310 11 H s 255 3.581074 12 H s
45 -3.400280 2 C py 138 -3.104229 5 C s
167 2.898711 6 C s 46 -2.680401 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.021324D-01
MO Center= -4.2D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.552614 4 Si py 112 2.256267 4 Si pz
325 -1.752884 19 H s 305 1.713984 17 H s
335 1.707677 20 H s 285 -1.678336 15 H s
244 -1.657808 11 H s 254 1.652372 12 H s
168 -1.594935 6 C px 139 1.571209 5 C px
Vector 106 Occ=0.000000D+00 E= 5.068232D-01
MO Center= 1.3D+00, 2.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.301486 1 C s 109 -9.042436 4 Si s
196 -8.455954 7 C s 43 -8.251849 2 C s
138 7.214353 5 C s 167 7.068890 6 C s
112 -6.140159 4 Si pz 44 5.739701 2 C px
111 5.089035 4 Si py 140 -2.971778 5 C py
Vector 107 Occ=0.000000D+00 E= 5.125160D-01
MO Center= 4.9D-01, 3.3D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.887342 2 C s 72 -3.599155 3 O s
14 -3.534064 1 C s 43 3.504779 2 C s
109 3.385983 4 Si s 10 -2.692187 1 C s
112 2.608837 4 Si pz 197 2.580074 7 C px
335 2.384540 20 H s 315 -2.303316 18 H s
Vector 108 Occ=0.000000D+00 E= 5.159699D-01
MO Center= 3.7D-01, -4.7D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.232496 4 Si s 10 10.442621 1 C s
167 7.502890 6 C s 192 -6.925558 7 C s
72 -6.806891 3 O s 138 6.027164 5 C s
14 5.725773 1 C s 39 -5.556777 2 C s
196 -4.553744 7 C s 134 -4.030789 5 C s
Vector 109 Occ=0.000000D+00 E= 5.160976D-01
MO Center= 1.1D+00, 2.8D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.396191 4 Si s 10 4.893802 1 C s
138 4.915697 5 C s 192 -3.581968 7 C s
72 -3.473494 3 O s 170 3.027716 6 C pz
163 -2.851547 6 C s 140 2.660510 5 C py
295 -2.602562 16 H s 39 -2.463285 2 C s
Vector 110 Occ=0.000000D+00 E= 5.228437D-01
MO Center= 7.9D-01, 4.6D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.802773 4 Si s 112 10.226343 4 Si pz
14 -9.745076 1 C s 111 -8.438125 4 Si py
163 5.410916 6 C s 134 5.219581 5 C s
138 -4.905556 5 C s 93 -4.720619 4 Si s
44 -4.441199 2 C px 167 -4.031618 6 C s
Vector 111 Occ=0.000000D+00 E= 5.237376D-01
MO Center= 1.1D+00, -1.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.236752 6 C s 138 8.685519 5 C s
107 -5.136161 4 Si py 108 -4.514601 4 Si pz
134 3.527803 5 C s 112 3.004249 4 Si pz
275 -2.978051 14 H s 163 -2.902643 6 C s
315 2.904221 18 H s 137 -2.592083 5 C pz
Vector 112 Occ=0.000000D+00 E= 5.347114D-01
MO Center= 4.2D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.197954 6 C s 134 7.025110 5 C s
138 4.452087 5 C s 167 -4.315231 6 C s
305 4.001528 17 H s 285 -3.869221 15 H s
107 -2.953448 4 Si py 168 -2.920588 6 C px
139 2.856235 5 C px 111 2.312681 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.399899D-01
MO Center= -1.4D+00, -1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.110989 1 C s 43 -12.668557 2 C s
109 -11.205558 4 Si s 10 6.558091 1 C s
44 6.283108 2 C px 72 5.540026 3 O s
93 -4.286895 4 Si s 112 -3.943762 4 Si pz
39 -3.448523 2 C s 134 -3.246558 5 C s
Vector 114 Occ=0.000000D+00 E= 5.457361D-01
MO Center= 4.6D-01, -6.5D-02, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.735203 6 C s 138 3.485701 5 C s
134 -2.871328 5 C s 163 2.845150 6 C s
111 -2.647310 4 Si py 274 2.282916 14 H s
314 -2.292816 18 H s 325 2.138991 19 H s
335 -2.100416 20 H s 112 -1.807624 4 Si pz
Vector 115 Occ=0.000000D+00 E= 5.533018D-01
MO Center= -1.3D+00, -4.6D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.651278 4 Si s 14 -9.691791 1 C s
39 -7.533406 2 C s 192 -7.110989 7 C s
112 6.994433 4 Si pz 93 6.609487 4 Si s
111 -5.611490 4 Si py 196 5.563688 7 C s
44 -5.277768 2 C px 138 -4.999134 5 C s
Vector 116 Occ=0.000000D+00 E= 5.617746D-01
MO Center= -1.4D+00, -2.2D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.794904 4 Si s 192 -8.188021 7 C s
39 -7.362874 2 C s 10 7.023457 1 C s
14 -4.673467 1 C s 167 -3.832273 6 C s
138 -3.764108 5 C s 112 3.448074 4 Si pz
163 -2.880360 6 C s 134 -2.757187 5 C s
Vector 117 Occ=0.000000D+00 E= 5.665626D-01
MO Center= 5.8D-01, 2.9D-02, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.825205 4 Si s 167 -8.594746 6 C s
138 -8.476713 5 C s 192 7.267876 7 C s
14 -5.469540 1 C s 39 -5.483653 2 C s
93 5.494182 4 Si s 44 -4.101782 2 C px
15 -3.038849 1 C px 134 2.951267 5 C s
Vector 118 Occ=0.000000D+00 E= 5.701167D-01
MO Center= -7.9D-01, -5.1D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.726082 4 Si s 196 -9.599467 7 C s
192 7.438175 7 C s 93 -7.084546 4 Si s
134 6.808095 5 C s 163 5.992462 6 C s
112 -5.468923 4 Si pz 111 4.959399 4 Si py
14 4.756698 1 C s 39 -4.217435 2 C s
Vector 119 Occ=0.000000D+00 E= 5.713510D-01
MO Center= -1.9D-01, 8.6D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.283955 4 Si s 163 3.894313 6 C s
315 -2.877120 18 H s 275 2.673798 14 H s
112 -2.399958 4 Si pz 325 -2.332079 19 H s
255 -2.152586 12 H s 198 2.140801 7 C py
235 2.045075 10 H s 225 -1.975351 9 H s
Vector 120 Occ=0.000000D+00 E= 5.725064D-01
MO Center= -1.1D-01, -1.1D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.349910 16 H s 265 -2.324362 13 H s
109 2.286001 4 Si s 225 2.055995 9 H s
235 -2.057645 10 H s 315 -1.863635 18 H s
275 1.779938 14 H s 170 -1.729055 6 C pz
166 1.622058 6 C pz 136 1.554638 5 C py
Vector 121 Occ=0.000000D+00 E= 5.818037D-01
MO Center= -9.9D-01, -1.8D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.484351 4 Si s 163 5.408628 6 C s
111 -5.228068 4 Si py 138 -4.618600 5 C s
93 -4.014318 4 Si s 192 3.419442 7 C s
295 -2.851643 16 H s 10 2.727717 1 C s
46 2.576772 2 C pz 169 -2.584140 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828960D-01
MO Center= 2.0D-01, 1.3D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 33.069797 4 Si s 93 -12.896029 4 Si s
134 10.950691 5 C s 192 10.673764 7 C s
167 -10.193840 6 C s 163 9.543373 6 C s
138 -9.340690 5 C s 10 8.052048 1 C s
112 8.025096 4 Si pz 43 -7.612473 2 C s
Vector 123 Occ=0.000000D+00 E= 5.867733D-01
MO Center= -2.4D-01, -3.2D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.238265 1 C s 43 -8.674120 2 C s
196 -7.298143 7 C s 163 6.309684 6 C s
44 6.249247 2 C px 134 6.164114 5 C s
192 -5.027703 7 C s 10 3.929185 1 C s
39 -2.971274 2 C s 11 2.838851 1 C px
Vector 124 Occ=0.000000D+00 E= 5.939103D-01
MO Center= 4.2D-01, -2.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.360078 6 C s 138 5.065930 5 C s
134 3.563447 5 C s 163 -3.539672 6 C s
244 2.723925 11 H s 254 -2.693474 12 H s
304 2.668588 17 H s 295 2.635972 16 H s
265 -2.601281 13 H s 284 -2.533174 15 H s
Vector 125 Occ=0.000000D+00 E= 6.030094D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.027587 2 C s 14 14.203236 1 C s
109 12.488728 4 Si s 196 -9.553913 7 C s
134 8.659663 5 C s 163 8.539089 6 C s
93 -8.410164 4 Si s 44 7.385665 2 C px
110 4.724560 4 Si px 112 -4.127101 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.157102D-01
MO Center= 7.5D-01, -3.4D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.378146 5 C s 138 7.939474 5 C s
163 -7.482370 6 C s 167 -5.981012 6 C s
43 -3.491619 2 C s 284 -3.314733 15 H s
304 3.307927 17 H s 130 -3.153537 5 C s
107 -3.003439 4 Si py 108 -2.961161 4 Si pz
Vector 127 Occ=0.000000D+00 E= 6.163830D-01
MO Center= 4.5D-01, 2.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.397905 2 C s 163 -8.407860 6 C s
192 6.620285 7 C s 14 -6.426168 1 C s
167 -6.228302 6 C s 39 6.103128 2 C s
196 5.481877 7 C s 134 -3.783705 5 C s
314 3.687603 18 H s 10 -3.628028 1 C s
Vector 128 Occ=0.000000D+00 E= 6.254882D-01
MO Center= -1.0D-01, 4.9D-01, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.745428 4 Si s 93 -11.850761 4 Si s
196 -10.269202 7 C s 72 7.793528 3 O s
39 -5.173835 2 C s 43 -4.098550 2 C s
73 3.633118 3 O px 163 3.314671 6 C s
134 3.193221 5 C s 199 -2.942157 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.503736D-01
MO Center= -2.9D-01, -3.6D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.135813 4 Si s 43 -20.933100 2 C s
167 -18.075279 6 C s 39 -16.892824 2 C s
138 -15.030057 5 C s 93 -14.642972 4 Si s
72 13.878245 3 O s 14 10.381748 1 C s
192 9.249645 7 C s 112 9.059031 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.522234D-01
MO Center= 4.6D-01, 2.4D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.203354 5 C s 167 -10.437412 6 C s
163 -7.387452 6 C s 134 6.618626 5 C s
274 -3.695735 14 H s 314 3.340164 18 H s
109 -3.191203 4 Si s 141 -3.047914 5 C pz
264 -3.009675 13 H s 169 -2.631781 6 C py
Vector 131 Occ=0.000000D+00 E= 6.589761D-01
MO Center= -3.3D-01, -2.6D-02, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.310581 2 C s 109 -18.107118 4 Si s
196 -16.569333 7 C s 39 13.154753 2 C s
138 12.514656 5 C s 167 10.722174 6 C s
93 -9.905936 4 Si s 112 -9.666676 4 Si pz
10 8.369955 1 C s 111 7.652966 4 Si py
Vector 132 Occ=0.000000D+00 E= 6.696851D-01
MO Center= -8.9D-01, -1.4D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.692893 4 Si s 14 -9.371286 1 C s
196 -4.690915 7 C s 138 -4.199699 5 C s
167 -4.139539 6 C s 93 -2.682619 4 Si s
224 2.477954 9 H s 234 2.481928 10 H s
39 2.452228 2 C s 163 2.305086 6 C s
Vector 133 Occ=0.000000D+00 E= 6.856349D-01
MO Center= 9.3D-01, 8.6D-02, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.343073 5 C s 167 -8.722715 6 C s
134 3.612345 5 C s 163 -3.616742 6 C s
264 -2.879425 13 H s 141 -2.839849 5 C pz
169 -2.849575 6 C py 294 2.757388 16 H s
325 2.116172 19 H s 335 -2.120748 20 H s
Vector 134 Occ=0.000000D+00 E= 7.044857D-01
MO Center= 8.4D-01, 3.7D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 17.732529 4 Si s 14 -14.627756 1 C s
167 -8.728882 6 C s 138 -8.586997 5 C s
196 8.607632 7 C s 44 -7.900817 2 C px
112 7.270037 4 Si pz 111 -5.981218 4 Si py
108 4.869835 4 Si pz 10 -4.322762 1 C s
Vector 135 Occ=0.000000D+00 E= 7.073824D-01
MO Center= 1.2D+00, -1.1D-02, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.115804 6 C s 138 -2.878031 5 C s
107 -2.241528 4 Si py 111 2.144326 4 Si py
108 -1.950989 4 Si pz 112 1.671120 4 Si pz
164 1.645081 6 C px 135 -1.566262 5 C px
294 -1.160864 16 H s 304 -1.159108 17 H s
Vector 136 Occ=0.000000D+00 E= 7.146555D-01
MO Center= 9.9D-01, 2.5D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.342801 4 Si s 196 -15.008214 7 C s
138 -12.030351 5 C s 167 -11.864930 6 C s
43 5.002260 2 C s 93 -3.939332 4 Si s
334 3.900323 20 H s 324 3.849821 19 H s
110 3.699697 4 Si px 274 3.508184 14 H s
Vector 137 Occ=0.000000D+00 E= 7.328244D-01
MO Center= -1.5D+00, -4.2D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.193221 2 C s 39 -17.432265 2 C s
14 -16.490349 1 C s 10 11.546145 1 C s
196 4.846287 7 C s 72 4.537927 3 O s
35 4.206443 2 C s 15 -3.909802 1 C px
40 3.659500 2 C px 109 -3.463166 4 Si s
Vector 138 Occ=0.000000D+00 E= 7.486351D-01
MO Center= -4.1D-02, 2.1D-01, -2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.299758 2 C s 109 -10.268998 4 Si s
196 -9.363708 7 C s 14 -7.960380 1 C s
112 -7.967802 4 Si pz 111 6.601939 4 Si py
138 6.620118 5 C s 167 6.532400 6 C s
192 4.122824 7 C s 110 3.587245 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.646042D-01
MO Center= 4.0D-01, -3.2D-01, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.479771 6 C s 138 8.284744 5 C s
163 4.830657 6 C s 134 -4.778268 5 C s
159 -1.943981 6 C s 130 1.930373 5 C s
284 -1.866168 15 H s 304 1.861205 17 H s
314 1.461978 18 H s 274 -1.411699 14 H s
Vector 140 Occ=0.000000D+00 E= 7.764712D-01
MO Center= 6.8D-01, 2.8D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.261450 7 C s 72 -12.356955 3 O s
93 11.137162 4 Si s 109 -8.925214 4 Si s
10 -8.729505 1 C s 39 8.393989 2 C s
106 -6.357700 4 Si px 138 -6.109309 5 C s
43 5.422637 2 C s 110 5.095557 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.776954D-01
MO Center= 8.7D-01, -1.9D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 9.360292 6 C s 138 -8.373293 5 C s
111 3.687420 4 Si py 112 2.687354 4 Si pz
107 -1.881585 4 Si py 314 -1.874222 18 H s
304 -1.742851 17 H s 294 -1.646723 16 H s
274 1.612905 14 H s 264 1.523126 13 H s
Vector 142 Occ=0.000000D+00 E= 8.163650D-01
MO Center= -4.9D-01, 8.2D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.791031 4 Si s 167 11.459427 6 C s
14 10.474941 1 C s 196 -9.919359 7 C s
73 -9.756545 3 O px 138 9.454553 5 C s
109 -8.624791 4 Si s 43 -8.113657 2 C s
72 -7.755874 3 O s 10 -7.336263 1 C s
Vector 143 Occ=0.000000D+00 E= 8.199783D-01
MO Center= -1.3D+00, -5.2D-01, 6.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.319275 5 C s 167 -6.685185 6 C s
112 -2.563636 4 Si pz 264 -2.163581 13 H s
93 1.995632 4 Si s 294 1.827235 16 H s
111 -1.744668 4 Si py 284 -1.638320 15 H s
141 -1.586514 5 C pz 304 1.551784 17 H s
Vector 144 Occ=0.000000D+00 E= 8.558350D-01
MO Center= -7.7D-01, 4.1D-02, -8.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.575323 2 C s 107 -2.758759 4 Si py
138 2.517139 5 C s 43 2.214570 2 C s
72 -2.142389 3 O s 108 -1.682110 4 Si pz
14 -1.664933 1 C s 10 -1.374764 1 C s
74 1.301103 3 O py 35 -1.180180 2 C s
Vector 145 Occ=0.000000D+00 E= 8.579490D-01
MO Center= 4.6D-01, 1.4D-01, -8.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.632736 2 C s 43 12.959439 2 C s
72 -10.907886 3 O s 14 -9.585568 1 C s
35 -5.934709 2 C s 10 -5.884912 1 C s
75 -4.731732 3 O pz 74 3.671393 3 O py
53 -3.139741 2 C dxx 56 -3.061748 2 C dyy
Vector 146 Occ=0.000000D+00 E= 8.648576D-01
MO Center= 7.5D-01, -5.8D-02, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.253954 2 C s 167 -4.012857 6 C s
138 -3.470922 5 C s 112 3.295785 4 Si pz
196 3.133568 7 C s 10 2.827025 1 C s
111 -2.830318 4 Si py 14 -2.699360 1 C s
108 -2.610902 4 Si pz 72 -2.568308 3 O s
Vector 147 Occ=0.000000D+00 E= 8.688750D-01
MO Center= 4.1D-01, 9.0D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.037755 5 C s 112 -1.238812 4 Si pz
196 -0.909919 7 C s 108 0.672282 4 Si pz
109 -0.627298 4 Si s 329 0.587333 19 H px
339 -0.547917 20 H px 141 -0.515176 5 C pz
274 -0.511959 14 H s 10 -0.500788 1 C s
Vector 148 Occ=0.000000D+00 E= 8.964295D-01
MO Center= 9.5D-01, -1.5D-01, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.452551 5 C s 167 -2.281651 6 C s
112 -1.361968 4 Si pz 111 -1.316787 4 Si py
244 0.885294 11 H s 45 0.857830 2 C py
245 0.760137 11 H s 141 -0.691365 5 C pz
254 -0.693735 12 H s 335 -0.692930 20 H s
Vector 149 Occ=0.000000D+00 E= 9.004203D-01
MO Center= 4.4D-01, 1.2D-01, 2.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.472991 2 C s 72 -4.745773 3 O s
106 -3.471518 4 Si px 14 -3.236304 1 C s
196 -3.108133 7 C s 109 2.492461 4 Si s
110 2.029947 4 Si px 75 -1.888458 3 O pz
112 -1.863647 4 Si pz 111 1.849812 4 Si py
Vector 150 Occ=0.000000D+00 E= 9.219982D-01
MO Center= -6.1D-01, 3.8D-02, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.889096 4 Si py 108 3.322092 4 Si pz
134 -2.521420 5 C s 163 2.439823 6 C s
74 -1.603861 3 O py 45 1.409037 2 C py
75 -1.339244 3 O pz 138 -1.242362 5 C s
194 -1.225690 7 C py 167 1.162227 6 C s
Vector 151 Occ=0.000000D+00 E= 9.375962D-01
MO Center= 5.8D-01, -2.6D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.005954 2 C s 72 -9.794686 3 O s
109 -9.662048 4 Si s 93 7.876373 4 Si s
196 -6.345356 7 C s 138 5.414174 5 C s
167 5.426650 6 C s 192 -4.231135 7 C s
108 -3.881359 4 Si pz 44 3.604626 2 C px
Vector 152 Occ=0.000000D+00 E= 9.547596D-01
MO Center= -1.4D+00, -4.4D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.366311 2 C s 43 5.048501 2 C s
109 5.057291 4 Si s 93 4.974737 4 Si s
138 -4.564292 5 C s 167 -4.434574 6 C s
14 -4.389617 1 C s 72 -3.756725 3 O s
10 -3.389815 1 C s 73 3.244465 3 O px
Vector 153 Occ=0.000000D+00 E= 1.023651D+00
MO Center= -8.4D-01, -7.6D-02, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.356543 4 Si s 43 -10.141256 2 C s
93 6.574463 4 Si s 72 4.784516 3 O s
39 -4.671648 2 C s 167 -3.852248 6 C s
138 -3.829677 5 C s 196 -3.717716 7 C s
68 -3.402081 3 O s 44 -2.697827 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027489D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.697085 5 C s 163 -2.594251 6 C s
45 1.516766 2 C py 167 1.436354 6 C s
223 1.389202 9 H s 233 -1.383263 10 H s
138 -1.314853 5 C s 46 1.211371 2 C pz
12 1.123685 1 C py 243 -1.103585 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047883D+00
MO Center= -9.1D-01, -5.0D-01, 5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.951496 6 C s 134 3.801845 5 C s
41 -3.004350 2 C py 107 -2.782834 4 Si py
42 -2.390892 2 C pz 108 -2.124596 4 Si pz
254 1.570092 12 H s 244 -1.529155 11 H s
74 1.424406 3 O py 12 1.258896 1 C py
Vector 156 Occ=0.000000D+00 E= 1.057455D+00
MO Center= 2.2D-01, -1.1D-02, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.624146 2 C s 72 -5.386665 3 O s
192 -5.157294 7 C s 43 3.910262 2 C s
109 -3.523653 4 Si s 134 3.256700 5 C s
163 3.223985 6 C s 108 -2.909707 4 Si pz
107 2.290741 4 Si py 106 -2.055038 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078120D+00
MO Center= 5.5D-01, -8.5D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.074226 5 C s 167 -2.932415 6 C s
107 -2.530341 4 Si py 163 -2.450188 6 C s
134 2.256867 5 C s 108 -2.086473 4 Si pz
273 -1.405614 14 H s 313 1.375181 18 H s
140 -1.352368 5 C py 12 -1.324075 1 C py
Vector 158 Occ=0.000000D+00 E= 1.089100D+00
MO Center= -1.0D+00, -7.5D-02, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.068144 4 Si s 93 5.031783 4 Si s
39 4.820248 2 C s 196 -4.170631 7 C s
68 -3.760463 3 O s 192 3.271617 7 C s
108 3.041207 4 Si pz 110 2.907011 4 Si px
107 -2.468704 4 Si py 112 -2.193229 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.097245D+00
MO Center= 7.0D-01, 1.8D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.866370 6 C pz 167 1.855177 6 C s
136 1.788355 5 C py 194 -1.748701 7 C py
138 -1.676037 5 C s 323 1.679077 19 H s
333 -1.638312 20 H s 325 -1.624418 19 H s
335 1.609415 20 H s 198 1.574987 7 C py
Vector 160 Occ=0.000000D+00 E= 1.101769D+00
MO Center= -2.1D-01, -2.1D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.706828 4 Si s 109 5.539272 4 Si s
196 -3.496297 7 C s 72 3.282791 3 O s
106 2.983544 4 Si px 167 -2.933573 6 C s
138 -2.909195 5 C s 122 -2.223885 4 Si dyy
124 -2.144663 4 Si dzz 68 2.117880 3 O s
Vector 161 Occ=0.000000D+00 E= 1.107387D+00
MO Center= 6.2D-01, -1.0D-01, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.643470 1 C s 43 -7.652026 2 C s
109 5.554454 4 Si s 72 3.411429 3 O s
68 -3.332017 3 O s 44 2.851524 2 C px
138 -2.500454 5 C s 108 -2.335246 4 Si pz
167 -2.320737 6 C s 15 2.100402 1 C px
Vector 162 Occ=0.000000D+00 E= 1.114166D+00
MO Center= -3.6D-01, 7.2D-02, -9.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.445057 4 Si s 110 4.793918 4 Si px
72 -4.675547 3 O s 93 4.565758 4 Si s
196 -4.148592 7 C s 39 3.607565 2 C s
106 -2.834920 4 Si px 10 -2.430572 1 C s
134 2.163594 5 C s 163 2.153022 6 C s
Vector 163 Occ=0.000000D+00 E= 1.120018D+00
MO Center= 1.1D+00, 5.9D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.141354 5 C s 163 -2.096552 6 C s
194 -1.449746 7 C py 195 -1.197124 7 C pz
130 -0.966545 5 C s 159 0.957158 6 C s
167 0.826911 6 C s 153 -0.802829 5 C dzz
182 0.799002 6 C dzz 107 -0.766197 4 Si py
Vector 164 Occ=0.000000D+00 E= 1.135624D+00
MO Center= -1.5D-01, 1.6D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.124790 4 Si s 93 5.279454 4 Si s
106 -3.140641 4 Si px 138 -2.941801 5 C s
167 -2.892323 6 C s 134 2.819953 5 C s
43 -2.803722 2 C s 163 2.771291 6 C s
72 -2.561447 3 O s 110 2.418122 4 Si px
Vector 165 Occ=0.000000D+00 E= 1.141690D+00
MO Center= -5.1D-01, -3.4D-01, 4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.746530 6 C px 135 -1.735901 5 C px
12 1.666731 1 C py 45 1.533730 2 C py
13 1.414958 1 C pz 46 1.245721 2 C pz
305 1.250232 17 H s 285 -1.190905 15 H s
168 -1.109381 6 C px 245 1.099181 11 H s
Vector 166 Occ=0.000000D+00 E= 1.150608D+00
MO Center= -4.2D-02, -1.9D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.032009 2 C s 72 -7.358481 3 O s
109 -5.596637 4 Si s 43 5.080240 2 C s
192 -4.749740 7 C s 35 -3.917939 2 C s
167 3.776860 6 C s 138 3.704856 5 C s
196 -3.563266 7 C s 40 3.322735 2 C px
Vector 167 Occ=0.000000D+00 E= 1.163024D+00
MO Center= -1.3D+00, -4.9D-01, 5.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.347272 1 C py 138 1.905650 5 C s
13 1.889402 1 C pz 167 -1.835888 6 C s
104 1.377257 4 Si py 107 -1.236784 4 Si py
54 1.216655 2 C dxy 223 1.213297 9 H s
233 -1.216898 10 H s 105 1.150284 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.166603D+00
MO Center= 1.1D+00, 3.4D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.036884 5 C s 163 -1.779614 6 C s
324 1.206155 19 H s 334 -1.191475 20 H s
107 -1.175121 4 Si py 138 1.177857 5 C s
108 -1.052083 4 Si pz 41 1.043155 2 C py
137 -1.040087 5 C pz 151 -1.001283 5 C dyy
Vector 169 Occ=0.000000D+00 E= 1.169755D+00
MO Center= 3.8D-02, 1.7D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.021394 4 Si s 109 3.961447 4 Si s
43 3.212374 2 C s 68 3.034784 3 O s
10 2.956663 1 C s 72 -2.134884 3 O s
112 -1.895028 4 Si pz 111 1.490155 4 Si py
92 -1.474679 4 Si s 39 -1.441077 2 C s
Vector 170 Occ=0.000000D+00 E= 1.179987D+00
MO Center= -4.1D-01, -2.1D-02, 4.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.571743 4 Si s 109 13.390473 4 Si s
14 -11.156313 1 C s 72 -10.663450 3 O s
43 6.146849 2 C s 68 5.992730 3 O s
73 -5.615590 3 O px 44 -5.042316 2 C px
39 -4.814936 2 C s 106 -4.306031 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.190396D+00
MO Center= 9.6D-01, -2.8D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.458068 5 C s 163 -5.344192 6 C s
111 2.871078 4 Si py 137 -2.640629 5 C pz
165 -2.650085 6 C py 112 2.366232 4 Si pz
104 -2.189226 4 Si py 105 -1.890329 4 Si pz
107 -1.688013 4 Si py 141 1.655696 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200913D+00
MO Center= 4.4D-01, 2.7D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.295658 3 O s 93 -8.586388 4 Si s
39 -8.187841 2 C s 43 -4.133283 2 C s
196 4.074454 7 C s 112 3.679723 4 Si pz
111 -3.001817 4 Si py 14 -2.792897 1 C s
109 -2.692165 4 Si s 35 2.502887 2 C s
Vector 173 Occ=0.000000D+00 E= 1.211431D+00
MO Center= 8.1D-01, -2.0D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.621989 6 C s 138 -2.342710 5 C s
163 -1.835763 6 C s 134 1.498125 5 C s
314 -1.390161 18 H s 274 1.343285 14 H s
168 -1.178440 6 C px 139 1.066105 5 C px
165 -1.043193 6 C py 45 1.034825 2 C py
Vector 174 Occ=0.000000D+00 E= 1.214059D+00
MO Center= 8.1D-01, 7.6D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.891309 4 Si s 72 -6.944910 3 O s
106 -4.925367 4 Si px 73 -4.068615 3 O px
112 -2.979839 4 Si pz 110 2.930200 4 Si px
111 2.717826 4 Si py 109 2.547586 4 Si s
192 2.307223 7 C s 196 -2.162291 7 C s
Vector 175 Occ=0.000000D+00 E= 1.230094D+00
MO Center= 3.3D-01, -1.8D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.312353 5 C s 163 -3.193467 6 C s
107 -2.316136 4 Si py 108 -1.563510 4 Si pz
164 -1.217761 6 C px 167 -1.129227 6 C s
109 1.092735 4 Si s 177 1.063969 6 C dxx
178 1.056638 6 C dxy 74 1.046971 3 O py
Vector 176 Occ=0.000000D+00 E= 1.236881D+00
MO Center= 7.0D-01, -1.5D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.146183 4 Si s 93 6.130308 4 Si s
72 -5.999518 3 O s 14 -5.748711 1 C s
43 5.444788 2 C s 39 5.291991 2 C s
10 -3.256853 1 C s 92 -2.304682 4 Si s
138 -2.296230 5 C s 167 -2.181675 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248577D+00
MO Center= -1.3D+00, -4.6D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.330675 1 C s 43 -7.505256 2 C s
10 7.301595 1 C s 68 6.674334 3 O s
39 -5.084398 2 C s 192 3.630788 7 C s
109 2.848898 4 Si s 11 2.587409 1 C px
44 2.290902 2 C px 93 2.176201 4 Si s
Vector 178 Occ=0.000000D+00 E= 1.264336D+00
MO Center= -3.4D-01, -6.9D-02, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.110601 4 Si py 134 2.851674 5 C s
163 -2.747036 6 C s 112 2.426971 4 Si pz
275 -1.309732 14 H s 315 1.289475 18 H s
70 1.215266 3 O py 107 -1.131225 4 Si py
108 -1.084132 4 Si pz 71 1.045486 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.266143D+00
MO Center= -2.5D-01, 2.2D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.230009 2 C s 14 -8.066327 1 C s
39 4.555165 2 C s 44 -3.944051 2 C px
167 -3.199692 6 C s 138 -3.164697 5 C s
72 -2.828636 3 O s 192 2.513665 7 C s
196 2.452351 7 C s 73 2.377001 3 O px
Vector 180 Occ=0.000000D+00 E= 1.297079D+00
MO Center= -2.1D-01, -1.3D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.026569 2 C s 196 -6.456710 7 C s
39 5.659436 2 C s 72 -5.647495 3 O s
10 -5.319218 1 C s 14 -4.243609 1 C s
109 -3.893662 4 Si s 134 3.879638 5 C s
163 3.477130 6 C s 11 -2.672942 1 C px
Vector 181 Occ=0.000000D+00 E= 1.303733D+00
MO Center= -2.3D-01, -3.1D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.442398 6 C s 134 6.175127 5 C s
165 -3.605969 6 C py 104 -3.526970 4 Si py
137 -3.347089 5 C pz 105 -2.966954 4 Si pz
255 2.893575 12 H s 245 -2.793217 11 H s
265 -2.308962 13 H s 295 2.193400 16 H s
Vector 182 Occ=0.000000D+00 E= 1.315613D+00
MO Center= 8.7D-01, 6.7D-01, -8.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.678605 7 C s 163 -7.262636 6 C s
134 -6.897254 5 C s 72 5.266576 3 O s
112 -5.190827 4 Si pz 105 4.976295 4 Si pz
195 4.993352 7 C pz 111 4.281577 4 Si py
123 4.211665 4 Si dyz 104 -4.173484 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.336402D+00
MO Center= 3.6D-02, -1.8D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.692452 5 C s 163 -4.451339 6 C s
165 -2.235614 6 C py 137 -2.150783 5 C pz
104 -2.131378 4 Si py 105 -1.803601 4 Si pz
178 1.516660 6 C dxy 150 1.490282 5 C dxz
138 1.406422 5 C s 130 -1.354958 5 C s
Vector 184 Occ=0.000000D+00 E= 1.347303D+00
MO Center= -1.6D+00, -1.5D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.788783 4 Si s 10 -5.917544 1 C s
109 5.384569 4 Si s 14 -4.418914 1 C s
167 -4.197027 6 C s 138 -4.128936 5 C s
11 -3.832008 1 C px 73 -3.118110 3 O px
72 -3.068412 3 O s 43 2.631215 2 C s
Vector 185 Occ=0.000000D+00 E= 1.365787D+00
MO Center= -1.1D+00, -8.2D-02, 4.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.114146 1 C s 109 6.909040 4 Si s
93 5.448500 4 Si s 39 -4.888402 2 C s
192 -4.631844 7 C s 14 -4.347648 1 C s
40 4.127104 2 C px 138 -3.129842 5 C s
167 -2.698199 6 C s 44 -2.647915 2 C px
Vector 186 Occ=0.000000D+00 E= 1.369915D+00
MO Center= 1.0D+00, -8.8D-02, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.662034 6 C s 134 4.532678 5 C s
167 -2.976590 6 C s 138 2.652992 5 C s
107 -2.148552 4 Si py 108 -1.899029 4 Si pz
137 -1.844883 5 C pz 179 1.505209 6 C dxz
165 -1.495868 6 C py 149 1.382840 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398148D+00
MO Center= -1.9D-01, -1.8D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.407494 4 Si s 39 8.466548 2 C s
72 -7.026098 3 O s 163 -3.748185 6 C s
40 -3.691367 2 C px 134 -3.507355 5 C s
68 3.011400 3 O s 24 -2.870006 1 C dxx
6 -2.652886 1 C s 119 -2.498052 4 Si dxx
Vector 188 Occ=0.000000D+00 E= 1.402532D+00
MO Center= -4.1D-01, -1.5D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.747726 5 C s 167 -3.460763 6 C s
163 -2.306886 6 C s 134 2.182311 5 C s
244 1.767232 11 H s 254 -1.752646 12 H s
136 -1.701583 5 C py 166 -1.526572 6 C pz
207 1.457490 7 C dxy 208 1.185220 7 C dxz
Vector 189 Occ=0.000000D+00 E= 1.406396D+00
MO Center= -1.4D-02, 7.7D-02, -1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.060867 4 Si s 109 -7.770207 4 Si s
192 -7.341930 7 C s 10 7.045680 1 C s
72 -6.636657 3 O s 167 3.942287 6 C s
39 3.839393 2 C s 138 3.471080 5 C s
6 -3.079588 1 C s 134 -2.886406 5 C s
Vector 190 Occ=0.000000D+00 E= 1.412633D+00
MO Center= 2.7D-01, 1.7D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 18.682648 4 Si s 10 -7.595599 1 C s
72 -6.211864 3 O s 134 -6.093390 5 C s
163 -5.983002 6 C s 192 -5.756452 7 C s
109 -4.134070 4 Si s 6 4.088543 1 C s
73 -3.562709 3 O px 14 -3.313386 1 C s
Vector 191 Occ=0.000000D+00 E= 1.421281D+00
MO Center= 3.1D-01, 3.1D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.097564 5 C s 167 -4.949807 6 C s
163 -3.967745 6 C s 134 3.887975 5 C s
107 -3.092412 4 Si py 108 -2.571499 4 Si pz
136 -1.861523 5 C py 333 -1.813100 20 H s
207 1.749885 7 C dxy 323 1.752618 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434557D+00
MO Center= 4.2D-01, 1.1D-01, -1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.234639 5 C s 138 3.522847 5 C s
163 -3.184143 6 C s 109 -2.035636 4 Si s
166 -1.771425 6 C pz 130 -1.731318 5 C s
149 -1.599743 5 C dxy 151 -1.587990 5 C dyy
207 -1.511312 7 C dxy 304 1.480689 17 H s
Vector 193 Occ=0.000000D+00 E= 1.434787D+00
MO Center= 1.0D+00, -2.8D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.586929 4 Si s 167 -5.340960 6 C s
138 -4.276931 5 C s 43 -4.002038 2 C s
196 3.586593 7 C s 112 2.599470 4 Si pz
136 -2.356688 5 C py 163 -2.340275 6 C s
274 2.337872 14 H s 111 -2.276675 4 Si py
Vector 194 Occ=0.000000D+00 E= 1.436821D+00
MO Center= 5.6D-02, 1.8D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.188757 7 C s 93 -3.678298 4 Si s
196 3.038347 7 C s 163 2.654906 6 C s
10 2.433706 1 C s 193 -2.214384 7 C px
134 2.150194 5 C s 103 1.826546 4 Si px
106 -1.809925 4 Si px 343 1.648874 21 H s
Vector 195 Occ=0.000000D+00 E= 1.450014D+00
MO Center= 5.3D-01, 2.6D-01, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -2.121879 19 H s 194 2.100685 7 C py
293 2.010025 16 H s 167 1.996977 6 C s
333 1.988271 20 H s 263 -1.832345 13 H s
324 -1.832014 19 H s 334 1.795872 20 H s
138 -1.745937 5 C s 195 1.723462 7 C pz
Vector 196 Occ=0.000000D+00 E= 1.451422D+00
MO Center= 9.1D-01, 4.6D-03, 8.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.449215 4 Si s 39 -4.257740 2 C s
196 3.416029 7 C s 43 3.287498 2 C s
72 -2.495332 3 O s 138 -2.435420 5 C s
167 -2.335543 6 C s 134 -2.257182 5 C s
193 2.261956 7 C px 163 -2.139736 6 C s
Vector 197 Occ=0.000000D+00 E= 1.462728D+00
MO Center= -1.9D+00, -3.8D-01, 4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.175117 10 H s 223 3.112064 9 H s
12 1.988725 1 C py 27 1.856582 1 C dyy
243 1.815112 11 H s 253 -1.809657 12 H s
29 -1.795647 1 C dzz 41 1.784824 2 C py
240 1.637387 10 H py 166 1.578219 6 C pz
Vector 198 Occ=0.000000D+00 E= 1.466169D+00
MO Center= 8.1D-01, -3.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.679591 1 C s 164 -2.616948 6 C px
303 2.538837 17 H s 135 2.342415 5 C px
283 -2.318345 15 H s 167 2.232694 6 C s
134 -1.799354 5 C s 304 1.594542 17 H s
43 -1.532001 2 C s 285 1.538244 15 H s
Vector 199 Occ=0.000000D+00 E= 1.467004D+00
MO Center= -1.6D+00, -4.4D-01, 7.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.551204 1 C s 39 -4.606337 2 C s
43 -4.526671 2 C s 192 3.436704 7 C s
6 -2.802751 1 C s 27 -2.718463 1 C dyy
138 2.564887 5 C s 29 -2.487368 1 C dzz
233 2.147656 10 H s 214 -2.123614 8 H s
Vector 200 Occ=0.000000D+00 E= 1.480831D+00
MO Center= -6.7D-03, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.356421 2 C py 243 2.318253 11 H s
253 -2.258936 12 H s 104 2.012695 4 Si py
42 1.912403 2 C pz 244 1.749718 11 H s
105 1.606192 4 Si pz 254 -1.605857 12 H s
120 1.445926 4 Si dxy 137 1.422755 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.485605D+00
MO Center= -1.0D+00, -3.2D-01, 4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.242969 2 C s 134 3.889034 5 C s
163 3.684667 6 C s 196 -3.600684 7 C s
40 3.119896 2 C px 109 3.026828 4 Si s
39 -2.597453 2 C s 130 -1.973532 5 C s
57 -1.887416 2 C dyz 159 -1.818180 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514580D+00
MO Center= -1.1D+00, -4.3D-01, 7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.064399 4 Si s 39 -10.624754 2 C s
43 -9.515145 2 C s 93 5.259546 4 Si s
192 -4.640570 7 C s 134 3.321693 5 C s
167 -3.231507 6 C s 254 3.037164 12 H s
112 3.011101 4 Si pz 244 2.753577 11 H s
Vector 203 Occ=0.000000D+00 E= 1.515671D+00
MO Center= 5.8D-01, -2.2D-01, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.435503 6 C s 134 10.777471 5 C s
159 3.389715 6 C s 130 -3.245555 5 C s
177 3.143065 6 C dxx 109 -3.106099 4 Si s
148 -2.813521 5 C dxx 39 2.798544 2 C s
43 2.803046 2 C s 182 2.678632 6 C dzz
Vector 204 Occ=0.000000D+00 E= 1.525487D+00
MO Center= 5.1D-01, 2.3D-01, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.443651 4 Si s 72 -11.465327 3 O s
192 -6.268062 7 C s 43 6.018844 2 C s
106 -5.214690 4 Si px 14 -4.941961 1 C s
73 -3.647590 3 O px 39 3.338028 2 C s
109 3.333741 4 Si s 6 -2.953947 1 C s
Vector 205 Occ=0.000000D+00 E= 1.543841D+00
MO Center= 2.7D-01, -6.6D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.049873 4 Si s 43 8.783145 2 C s
134 -7.362365 5 C s 163 -6.869177 6 C s
10 6.583615 1 C s 112 -4.411490 4 Si pz
93 3.980596 4 Si s 111 3.560146 4 Si py
14 -3.380165 1 C s 6 -2.968056 1 C s
Vector 206 Occ=0.000000D+00 E= 1.562559D+00
MO Center= -1.1D+00, -2.5D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.208786 4 Si s 39 -16.002044 2 C s
192 12.648687 7 C s 43 -12.134714 2 C s
93 -11.260628 4 Si s 72 9.635220 3 O s
14 9.510474 1 C s 167 -9.361412 6 C s
138 -9.257511 5 C s 10 8.652299 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584534D+00
MO Center= -5.7D-01, -2.0D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.227435 6 C s 134 -2.924200 5 C s
243 -2.456209 11 H s 253 2.406505 12 H s
138 -2.355569 5 C s 25 -2.267157 1 C dxy
54 -2.130248 2 C dxy 167 1.998597 6 C s
26 -1.715721 1 C dxz 41 -1.720639 2 C py
Vector 208 Occ=0.000000D+00 E= 1.586898D+00
MO Center= 2.1D-01, 5.4D-01, -6.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.115637 7 C s 109 15.119377 4 Si s
188 -5.798481 7 C s 167 -4.604887 6 C s
211 -4.614458 7 C dzz 206 -4.565116 7 C dxx
138 -4.488647 5 C s 209 -4.500370 7 C dyy
93 -4.093851 4 Si s 43 -3.451262 2 C s
Vector 209 Occ=0.000000D+00 E= 1.594897D+00
MO Center= 1.5D-01, -1.4D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.329477 4 Si s 93 -17.281121 4 Si s
134 14.408283 5 C s 163 14.319369 6 C s
72 6.294421 3 O s 10 5.881132 1 C s
167 -5.857060 6 C s 130 -5.817681 5 C s
138 -5.846518 5 C s 159 -5.777414 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616394D+00
MO Center= -1.8D+00, -2.6D-01, 2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.013681 4 Si s 39 -5.918299 2 C s
43 -5.874775 2 C s 10 -5.822242 1 C s
14 -5.636245 1 C s 196 -4.831257 7 C s
254 3.317620 12 H s 244 3.281339 11 H s
163 -3.169646 6 C s 134 -3.113920 5 C s
Vector 211 Occ=0.000000D+00 E= 1.623905D+00
MO Center= 2.2D-01, 1.9D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.992960 7 C s 39 -11.459169 2 C s
163 -7.565938 6 C s 134 -7.447576 5 C s
112 6.663568 4 Si pz 93 6.433785 4 Si s
167 -6.254894 6 C s 138 -6.157559 5 C s
111 -5.470603 4 Si py 14 -5.078816 1 C s
Vector 212 Occ=0.000000D+00 E= 1.632547D+00
MO Center= 1.0D+00, -2.6D-01, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.341458 5 C s 167 -9.019561 6 C s
134 4.696481 5 C s 163 -4.525125 6 C s
284 -2.789076 15 H s 304 2.743027 17 H s
264 -2.720606 13 H s 294 2.650232 16 H s
274 -2.550135 14 H s 314 2.483663 18 H s
Vector 213 Occ=0.000000D+00 E= 1.654576D+00
MO Center= 1.5D-01, -4.4D-01, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.614547 2 C s 109 12.748687 4 Si s
167 -8.856731 6 C s 138 -8.601864 5 C s
35 -7.715815 2 C s 10 -7.474222 1 C s
56 -5.284968 2 C dyy 58 -5.038453 2 C dzz
93 -4.729646 4 Si s 53 -4.576266 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.682037D+00
MO Center= -3.0D-01, -1.4D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.968391 2 C s 93 13.630320 4 Si s
72 -9.038723 3 O s 10 -8.289533 1 C s
138 6.727350 5 C s 35 -6.676833 2 C s
167 5.952871 6 C s 134 -5.672218 5 C s
163 -4.692536 6 C s 56 -4.417971 2 C dyy
Vector 215 Occ=0.000000D+00 E= 1.687388D+00
MO Center= 1.0D+00, -1.3D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.335551 6 C s 134 -7.140563 5 C s
167 -7.172504 6 C s 159 -6.790779 6 C s
130 5.874132 5 C s 138 5.151997 5 C s
182 -4.414717 6 C dzz 180 -4.296115 6 C dyy
177 -4.266802 6 C dxx 153 3.830615 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688789D+00
MO Center= 4.2D-01, 5.5D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.709421 7 C s 93 10.163199 4 Si s
39 8.474604 2 C s 72 -8.471509 3 O s
188 5.180522 7 C s 14 -5.131855 1 C s
138 -4.458390 5 C s 35 -4.276646 2 C s
112 3.884352 4 Si pz 10 -3.625326 1 C s
Vector 217 Occ=0.000000D+00 E= 1.732121D+00
MO Center= 4.3D-01, 8.3D-02, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.420663 4 Si s 39 -6.469379 2 C s
68 5.755476 3 O s 72 -5.741422 3 O s
192 5.184310 7 C s 106 -4.914441 4 Si px
73 -4.087247 3 O px 103 4.019640 4 Si px
188 -3.356762 7 C s 138 3.262228 5 C s
Vector 218 Occ=0.000000D+00 E= 1.764282D+00
MO Center= -3.7D-01, 4.4D-02, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.163382 1 C s 93 6.567290 4 Si s
192 -6.274652 7 C s 39 6.049176 2 C s
10 -5.513758 1 C s 72 -5.283014 3 O s
43 -5.061573 2 C s 109 -4.864065 4 Si s
44 4.474134 2 C px 188 3.487401 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890124D+00
MO Center= 5.0D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.224410 4 Si s 68 -8.128365 3 O s
39 7.740341 2 C s 103 -6.573629 4 Si px
72 -6.012103 3 O s 69 -3.846858 3 O px
10 -3.789695 1 C s 192 -2.895944 7 C s
119 2.859195 4 Si dxx 188 2.730701 7 C s
Vector 220 Occ=0.000000D+00 E= 1.896389D+00
MO Center= -7.2D-02, -1.1D-03, -3.3D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.264139 5 C s 163 -5.159277 6 C s
130 -2.278674 5 C s 159 2.209883 6 C s
148 -1.861169 5 C dxx 177 1.857515 6 C dxx
151 -1.649836 5 C dyy 182 1.634530 6 C dzz
153 -1.601815 5 C dzz 180 1.499331 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973876D+00
MO Center= -3.9D-01, 2.8D-02, -4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.418794 4 Si s 196 3.692164 7 C s
134 -3.611579 5 C s 163 -3.533992 6 C s
39 -3.256646 2 C s 73 -2.756359 3 O px
14 -2.371963 1 C s 44 -2.095253 2 C px
72 -1.973569 3 O s 123 1.726582 4 Si dyz
Vector 222 Occ=0.000000D+00 E= 1.993653D+00
MO Center= 5.4D-01, 1.1D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.197381 6 C s 134 3.164713 5 C s
104 -2.025354 4 Si py 120 -1.905442 4 Si dxy
105 -1.641377 4 Si pz 121 -1.461292 4 Si dxz
138 1.191161 5 C s 167 -1.144855 6 C s
114 1.105057 4 Si dxy 124 -1.061533 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.079813D+00
MO Center= 1.5D-01, 1.5D-02, -1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.334568 2 C s 14 -5.234720 1 C s
93 -5.042627 4 Si s 68 -3.453473 3 O s
123 3.260155 4 Si dyz 109 2.939328 4 Si s
10 2.494443 1 C s 40 2.312546 2 C px
138 -2.196047 5 C s 167 -2.186080 6 C s
Vector 224 Occ=0.000000D+00 E= 2.112281D+00
MO Center= -2.4D-01, 2.3D-02, -3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.212674 4 Si dxy 121 1.781558 4 Si dxz
54 1.241730 2 C dxy 293 -1.096068 16 H s
263 1.085515 13 H s 130 -1.075273 5 C s
56 1.067473 2 C dyy 159 1.039481 6 C s
55 1.022897 2 C dxz 153 -1.020648 5 C dzz
Vector 225 Occ=0.000000D+00 E= 2.150188D+00
MO Center= 5.6D-01, 7.1D-02, -7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.755424 4 Si s 121 -3.142257 4 Si dxz
120 2.516073 4 Si dxy 72 -1.812481 3 O s
14 1.600343 1 C s 68 -1.593486 3 O s
115 1.444099 4 Si dxz 71 -1.375751 3 O pz
181 1.357182 6 C dyz 273 -1.235946 14 H s
Vector 226 Occ=0.000000D+00 E= 2.184586D+00
MO Center= 8.3D-02, 1.5D-02, -1.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.685837 4 Si dyy 124 -1.655783 4 Si dzz
120 1.462795 4 Si dxy 121 1.344555 4 Si dxz
70 1.122805 3 O py 177 -1.100450 6 C dxx
148 1.089627 5 C dxx 283 -1.021801 15 H s
303 1.007717 17 H s 71 0.931145 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.311810D+00
MO Center= -7.0D-01, -1.9D-02, 2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.196815 3 O s 39 -4.663034 2 C s
43 -4.163948 2 C s 196 2.313227 7 C s
40 -2.015150 2 C px 42 1.838726 2 C pz
93 1.768189 4 Si s 14 1.757847 1 C s
41 -1.524665 2 C py 64 -1.522564 3 O s
Vector 228 Occ=0.000000D+00 E= 2.518933D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.766521 4 Si s 72 6.423026 3 O s
109 6.162982 4 Si s 39 -4.171695 2 C s
43 -3.780998 2 C s 92 3.694871 4 Si s
68 -3.575570 3 O s 69 -3.191013 3 O px
73 2.533278 3 O px 138 -2.370244 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612297D+00
MO Center= -2.1D+00, -5.6D-01, 6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.799924 5 C s 167 -3.778385 6 C s
243 -2.434317 11 H s 253 2.440374 12 H s
223 2.282393 9 H s 233 -2.282019 10 H s
111 -1.967072 4 Si py 41 -1.866588 2 C py
12 1.664511 1 C py 112 -1.576123 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.621183D+00
MO Center= 1.1D+00, 8.9D-02, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.450305 5 C s 167 -2.221659 6 C s
303 1.878830 17 H s 283 -1.822349 15 H s
107 -1.792520 4 Si py 108 -1.413822 4 Si pz
333 1.338538 20 H s 323 -1.311316 19 H s
168 1.283800 6 C px 139 -1.257068 5 C px
Vector 231 Occ=0.000000D+00 E= 2.646223D+00
MO Center= 8.0D-01, 1.6D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.423891 2 C s 109 -11.313499 4 Si s
14 -6.611305 1 C s 167 5.207845 6 C s
39 5.096721 2 C s 138 5.040242 5 C s
112 -4.341926 4 Si pz 196 -4.306564 7 C s
111 3.582443 4 Si py 72 -3.461596 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767617D+00
MO Center= -5.0D-02, -1.9D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.263201 4 Si s 39 6.147383 2 C s
72 -5.413423 3 O s 92 5.176709 4 Si s
109 4.228802 4 Si s 119 -4.013284 4 Si dxx
124 -3.848399 4 Si dzz 122 -3.701190 4 Si dyy
196 -3.572560 7 C s 192 -3.500662 7 C s
Vector 233 Occ=0.000000D+00 E= 2.785645D+00
MO Center= -7.5D-01, -2.6D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.889470 4 Si s 92 3.485105 4 Si s
134 -3.478928 5 C s 163 -3.486724 6 C s
213 -3.478182 8 H s 72 -3.383805 3 O s
73 -3.132442 3 O px 122 -3.110994 4 Si dyy
124 -2.985287 4 Si dzz 39 -2.719636 2 C s
Vector 234 Occ=0.000000D+00 E= 2.826460D+00
MO Center= 1.2D+00, 4.9D-01, -5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.439699 14 H s 313 -2.442345 18 H s
333 -2.070012 20 H s 323 2.045202 19 H s
163 -1.869444 6 C s 134 1.827761 5 C s
130 -1.720410 5 C s 159 1.712547 6 C s
135 1.435250 5 C px 194 -1.371130 7 C py
Vector 235 Occ=0.000000D+00 E= 2.834512D+00
MO Center= 4.3D-01, 7.6D-02, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.900288 19 H s 273 -1.876220 14 H s
293 -1.875170 16 H s 313 1.800188 18 H s
333 -1.808325 20 H s 166 1.752105 6 C pz
295 1.638426 16 H s 136 1.544673 5 C py
263 1.552378 13 H s 265 -1.505530 13 H s
Vector 236 Occ=0.000000D+00 E= 2.836742D+00
MO Center= 7.9D-01, 4.0D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.376193 2 C s 43 4.479671 2 C s
343 -3.302470 21 H s 193 2.331552 7 C px
213 2.334205 8 H s 263 -2.313926 13 H s
73 2.228041 3 O px 14 -2.053660 1 C s
293 -2.036342 16 H s 72 -1.740434 3 O s
Vector 237 Occ=0.000000D+00 E= 2.854134D+00
MO Center= 1.8D+00, -2.0D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.827767 4 Si s 72 -4.347379 3 O s
39 3.315216 2 C s 303 2.818831 17 H s
283 2.803573 15 H s 68 2.544726 3 O s
103 2.226054 4 Si px 119 -2.225510 4 Si dxx
73 -1.738805 3 O px 69 1.611065 3 O px
Vector 238 Occ=0.000000D+00 E= 2.876934D+00
MO Center= -3.7D-01, -3.8D-02, 3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.748932 4 Si s 43 8.380808 2 C s
109 -7.858583 4 Si s 14 -7.693877 1 C s
72 -4.004851 3 O s 130 2.616520 5 C s
159 2.584043 6 C s 134 -2.402400 5 C s
163 -2.354334 6 C s 273 -2.244236 14 H s
Vector 239 Occ=0.000000D+00 E= 2.884424D+00
MO Center= -1.2D+00, -5.6D-01, 6.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.462259 11 H s 253 -2.411932 12 H s
233 -1.758241 10 H s 223 1.645172 9 H s
41 1.444918 2 C py 245 -1.384822 11 H s
313 -1.365141 18 H s 255 1.356301 12 H s
45 -1.219701 2 C py 273 1.204729 14 H s
Vector 240 Occ=0.000000D+00 E= 2.936469D+00
MO Center= -1.6D+00, -8.9D-02, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.411297 4 Si s 14 6.695918 1 C s
43 -5.777414 2 C s 223 3.063202 9 H s
233 3.056596 10 H s 73 -2.970628 3 O px
10 -2.489092 1 C s 72 -2.425523 3 O s
35 2.321440 2 C s 39 -2.171452 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971673D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.930311 4 Si s 43 5.395062 2 C s
112 -3.840871 4 Si pz 111 3.141672 4 Si py
44 2.789916 2 C px 243 2.762123 11 H s
253 2.752973 12 H s 14 2.316368 1 C s
167 1.910922 6 C s 138 1.884054 5 C s
Vector 242 Occ=0.000000D+00 E= 3.087136D+00
MO Center= -1.6D+00, -3.4D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.323975 4 Si s 72 -7.245848 3 O s
68 6.334902 3 O s 43 5.985666 2 C s
10 -3.787887 1 C s 14 -3.372299 1 C s
106 -2.047739 4 Si px 223 2.041444 9 H s
233 2.040263 10 H s 243 1.687630 11 H s
Vector 243 Occ=0.000000D+00 E= 3.120359D+00
MO Center= 1.4D+00, -8.1D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.997392 6 C s 138 -3.570728 5 C s
163 -3.120681 6 C s 134 2.910081 5 C s
104 -2.486597 4 Si py 313 2.297906 18 H s
293 2.153893 16 H s 273 -2.142529 14 H s
263 -1.907533 13 H s 303 1.805218 17 H s
Vector 244 Occ=0.000000D+00 E= 3.125814D+00
MO Center= 1.2D+00, 6.0D-01, -5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.749085 7 C s 138 -3.108015 5 C s
192 -3.082943 7 C s 333 2.831240 20 H s
323 2.726072 19 H s 105 -2.547342 4 Si pz
167 -2.552327 6 C s 93 -2.241490 4 Si s
134 2.161129 5 C s 343 1.974162 21 H s
Vector 245 Occ=0.000000D+00 E= 3.172587D+00
MO Center= 1.1D+00, 2.4D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.868569 4 Si s 43 2.424817 2 C s
10 1.584096 1 C s 192 -1.524387 7 C s
109 -1.408998 4 Si s 263 -1.336790 13 H s
273 -1.338094 14 H s 313 -1.338071 18 H s
130 1.314897 5 C s 14 -1.293421 1 C s
Vector 246 Occ=0.000000D+00 E= 3.187653D+00
MO Center= 1.4D+00, -1.1D-01, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.289760 16 H s 263 2.187573 13 H s
283 1.644040 15 H s 303 -1.502812 17 H s
313 1.363223 18 H s 166 1.326948 6 C pz
181 -1.259314 6 C dyz 273 -1.205211 14 H s
136 1.197841 5 C py 333 -1.131363 20 H s
Vector 247 Occ=0.000000D+00 E= 3.196118D+00
MO Center= -7.8D-01, -2.1D-02, 7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.584588 15 H s 303 -2.364224 17 H s
138 1.860901 5 C s 167 -1.748372 6 C s
130 -1.605476 5 C s 233 -1.533284 10 H s
223 1.500143 9 H s 159 1.471273 6 C s
148 -1.302973 5 C dxx 323 -1.308724 19 H s
Vector 248 Occ=0.000000D+00 E= 3.203200D+00
MO Center= 1.4D+00, 6.0D-01, -6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.166308 21 H s 188 -2.694954 7 C s
196 2.369459 7 C s 206 -2.169897 7 C dxx
303 -2.051302 17 H s 273 -1.948926 14 H s
313 -1.928933 18 H s 333 1.826120 20 H s
323 1.802507 19 H s 123 -1.695239 4 Si dyz
Vector 249 Occ=0.000000D+00 E= 3.217120D+00
MO Center= -2.6D+00, -5.6D-01, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.800976 2 C s 213 -2.475950 8 H s
109 -2.130843 4 Si s 93 -2.050510 4 Si s
10 1.888892 1 C s 14 -1.253910 1 C s
28 -1.151875 1 C dyz 39 0.897549 2 C s
73 0.856842 3 O px 22 0.798513 1 C dyz
Vector 250 Occ=0.000000D+00 E= 3.222467D+00
MO Center= -8.2D-01, 3.2D-02, -7.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -2.212740 17 H s 138 2.165263 5 C s
167 -2.169570 6 C s 283 2.174367 15 H s
159 1.943680 6 C s 130 -1.920754 5 C s
313 -1.661987 18 H s 273 1.589917 14 H s
263 1.492032 13 H s 293 -1.488940 16 H s
Vector 251 Occ=0.000000D+00 E= 3.238995D+00
MO Center= 5.3D-01, 2.4D-02, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.390585 4 Si s 68 4.039610 3 O s
72 -2.304920 3 O s 273 2.297331 14 H s
313 2.201312 18 H s 93 1.767146 4 Si s
112 1.477065 4 Si pz 14 -1.409206 1 C s
111 -1.212837 4 Si py 73 -1.205791 3 O px
Vector 252 Occ=0.000000D+00 E= 3.244729D+00
MO Center= 1.2D+00, -2.6D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.243384 13 H s 293 -2.223229 16 H s
182 1.067090 6 C dzz 130 -0.960637 5 C s
153 -0.949797 5 C dzz 159 0.947996 6 C s
313 -0.891604 18 H s 151 -0.876606 5 C dyy
273 0.856073 14 H s 303 0.845592 17 H s
Vector 253 Occ=0.000000D+00 E= 3.275372D+00
MO Center= -2.7D-01, 6.3D-02, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.135756 3 O s 43 6.067985 2 C s
72 -6.043163 3 O s 14 -3.433479 1 C s
93 3.223308 4 Si s 39 2.965947 2 C s
323 2.019989 19 H s 333 1.955186 20 H s
40 1.911457 2 C px 188 -1.693401 7 C s
Vector 254 Occ=0.000000D+00 E= 3.282684D+00
MO Center= 2.2D-01, -2.8D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.013801 12 H s 243 0.992776 11 H s
333 0.895404 20 H s 313 -0.839587 18 H s
323 -0.839853 19 H s 273 0.833125 14 H s
163 0.752837 6 C s 134 -0.749085 5 C s
41 0.726850 2 C py 263 0.729772 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314017D+00
MO Center= 1.0D+00, 2.4D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.680331 4 Si s 93 3.515516 4 Si s
103 2.810451 4 Si px 119 -2.164003 4 Si dxx
68 2.035284 3 O s 72 -1.912583 3 O s
69 1.827008 3 O px 192 -1.686937 7 C s
10 1.595769 1 C s 92 1.397650 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.324465D+00
MO Center= -6.8D-02, -8.0D-02, 8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.924147 13 H s 293 -0.912057 16 H s
243 0.860732 11 H s 253 -0.859963 12 H s
111 0.763394 4 Si py 166 0.758774 6 C pz
41 0.732488 2 C py 136 0.728764 5 C py
163 0.661823 6 C s 56 -0.655793 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.395496D+00
MO Center= 1.5D+00, -1.5D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.302046 15 H s 303 -2.271840 17 H s
138 -2.055492 5 C s 167 1.925587 6 C s
130 -1.627689 5 C s 159 1.593465 6 C s
263 1.281124 13 H s 293 -1.232544 16 H s
164 1.124423 6 C px 135 -1.118429 5 C px
Vector 258 Occ=0.000000D+00 E= 3.399003D+00
MO Center= 7.5D-01, 3.3D-01, -4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.008379 7 C s 10 2.982742 1 C s
68 2.397974 3 O s 188 -2.068389 7 C s
343 2.000828 21 H s 167 1.941199 6 C s
138 1.750653 5 C s 323 1.735746 19 H s
333 1.736744 20 H s 39 -1.672667 2 C s
Vector 259 Occ=0.000000D+00 E= 3.406996D+00
MO Center= 8.3D-01, -9.0D-02, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.233829 18 H s 121 1.204646 4 Si dxz
120 1.169397 4 Si dxy 133 1.137970 5 C pz
161 1.136048 6 C py 273 -1.138159 14 H s
263 -1.074597 13 H s 167 -1.060092 6 C s
138 1.049754 5 C s 159 -1.012545 6 C s
Vector 260 Occ=0.000000D+00 E= 3.414431D+00
MO Center= 3.2D-01, 3.6D-01, -5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.384552 1 C s 93 -3.588565 4 Si s
40 3.075749 2 C px 11 2.215496 1 C px
43 2.004597 2 C s 14 -1.837840 1 C s
109 1.796102 4 Si s 343 -1.518288 21 H s
193 1.344664 7 C px 53 -1.134243 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.476268D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.198980 1 C dxy 41 -1.106872 2 C py
243 -0.985544 11 H s 253 0.985009 12 H s
26 0.973958 1 C dxz 42 -0.944073 2 C pz
137 0.837303 5 C pz 19 -0.823735 1 C dxy
165 0.823540 6 C py 120 0.816629 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486919D+00
MO Center= -8.7D-01, -2.4D-01, 2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.991477 2 C s 109 -5.112698 4 Si s
10 -5.065785 1 C s 43 4.670896 2 C s
72 -3.920905 3 O s 93 3.403903 4 Si s
11 -3.081052 1 C px 14 -2.254736 1 C s
167 2.106893 6 C s 138 2.052905 5 C s
Vector 263 Occ=0.000000D+00 E= 3.518763D+00
MO Center= 9.2D-01, 1.4D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.117829 5 C s 163 -2.973578 6 C s
167 -1.515895 6 C s 138 1.471435 5 C s
104 -1.336680 4 Si py 136 -1.303906 5 C py
105 -1.210113 4 Si pz 149 1.186803 5 C dxy
122 1.112447 4 Si dyy 207 1.073810 7 C dxy
Vector 264 Occ=0.000000D+00 E= 3.522421D+00
MO Center= -1.7D+00, -4.1D-01, 4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.719299 3 O s 39 -3.267795 2 C s
10 3.096605 1 C s 93 -2.556724 4 Si s
42 2.015994 2 C pz 163 1.723565 6 C s
41 -1.680889 2 C py 38 1.637982 2 C pz
243 -1.546537 11 H s 253 -1.492021 12 H s
Vector 265 Occ=0.000000D+00 E= 3.535611D+00
MO Center= 1.3D-01, -2.5D-02, 6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.218893 7 C s 196 3.122712 7 C s
134 -2.773421 5 C s 163 -2.680581 6 C s
43 -2.298373 2 C s 123 2.117950 4 Si dyz
105 1.779402 4 Si pz 14 1.580785 1 C s
39 -1.522352 2 C s 138 -1.442563 5 C s
Vector 266 Occ=0.000000D+00 E= 3.556490D+00
MO Center= -1.3D+00, -3.4D-01, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.634369 3 O s 39 4.604395 2 C s
192 -3.536435 7 C s 196 -2.751142 7 C s
57 -2.518507 2 C dyz 35 -2.136258 2 C s
42 -2.029415 2 C pz 138 2.011781 5 C s
167 1.884861 6 C s 109 -1.706228 4 Si s
Vector 267 Occ=0.000000D+00 E= 3.566674D+00
MO Center= 5.0D-01, -5.9D-02, 6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.493719 6 C s 134 3.453727 5 C s
167 -2.357301 6 C s 138 2.191474 5 C s
104 -2.078818 4 Si py 105 -1.664288 4 Si pz
137 -1.545857 5 C pz 165 -1.547256 6 C py
107 -1.242678 4 Si py 25 1.124248 1 C dxy
Vector 268 Occ=0.000000D+00 E= 3.568165D+00
MO Center= 3.1D-01, -5.2D-03, 2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.980330 13 H s 293 -1.965580 16 H s
162 1.545124 6 C pz 132 1.434276 5 C py
233 1.343856 10 H s 223 -1.323717 9 H s
166 1.177808 6 C pz 323 1.155232 19 H s
333 -1.143957 20 H s 136 1.130724 5 C py
Vector 269 Occ=0.000000D+00 E= 3.578372D+00
MO Center= -1.6D+00, -2.4D-01, 2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.553093 7 C s 68 2.098313 3 O s
28 -2.061685 1 C dyz 13 1.959798 1 C pz
223 1.874131 9 H s 55 1.825046 2 C dxz
54 -1.393214 2 C dxy 109 1.385614 4 Si s
233 1.378651 10 H s 9 1.354788 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.579434D+00
MO Center= 3.4D-01, 2.2D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.821624 19 H s 273 1.683457 14 H s
131 1.416017 5 C px 313 -1.282118 18 H s
233 1.261121 10 H s 253 -1.260116 12 H s
12 -1.166953 1 C py 283 -1.163354 15 H s
195 1.144092 7 C pz 8 -1.136311 1 C py
Vector 271 Occ=0.000000D+00 E= 3.580129D+00
MO Center= 5.3D-01, 5.8D-02, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.196340 21 H s 189 -1.713016 7 C px
72 1.599627 3 O s 193 -1.421113 7 C px
303 -1.348771 17 H s 192 1.319976 7 C s
43 1.280204 2 C s 93 -1.261294 4 Si s
160 1.220150 6 C px 333 -1.222573 20 H s
Vector 272 Occ=0.000000D+00 E= 3.596242D+00
MO Center= -6.0D-01, -4.4D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.334914 9 H s 233 -2.025422 10 H s
303 1.937976 17 H s 8 1.745555 1 C py
160 -1.548316 6 C px 9 1.500178 1 C pz
283 -1.495628 15 H s 163 -1.365270 6 C s
12 1.357866 1 C py 134 1.321895 5 C s
Vector 273 Occ=0.000000D+00 E= 3.596889D+00
MO Center= 6.1D-01, 7.0D-01, -6.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.025574 7 C s 109 3.816007 4 Si s
39 -3.265650 2 C s 43 -2.859668 2 C s
72 2.712666 3 O s 14 1.730682 1 C s
10 1.591933 1 C s 189 1.548453 7 C px
208 -1.527828 7 C dxz 93 -1.484602 4 Si s
Vector 274 Occ=0.000000D+00 E= 3.616688D+00
MO Center= 3.0D-01, 1.2D-02, 1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.564357 8 H s 14 2.412544 1 C s
163 1.928451 6 C s 134 1.793947 5 C s
6 -1.529095 1 C s 189 -1.514010 7 C px
343 1.370709 21 H s 28 1.306067 1 C dyz
323 -1.302535 19 H s 109 1.254775 4 Si s
Vector 275 Occ=0.000000D+00 E= 3.623790D+00
MO Center= -2.1D-02, 9.1D-02, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.789447 20 H s 323 -1.717229 19 H s
253 -1.606198 12 H s 54 1.593180 2 C dxy
190 1.509793 7 C py 243 1.453817 11 H s
293 -1.433281 16 H s 134 -1.354146 5 C s
162 1.351405 6 C pz 263 1.299214 13 H s
Vector 276 Occ=0.000000D+00 E= 3.630257D+00
MO Center= 2.7D-01, -1.8D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.241124 2 C s 109 2.236503 4 Si s
263 -2.227105 13 H s 72 -2.160218 3 O s
293 -1.954669 16 H s 213 1.854415 8 H s
132 -1.803631 5 C py 162 1.723578 6 C pz
273 1.652562 14 H s 181 -1.634391 6 C dyz
Vector 277 Occ=0.000000D+00 E= 3.630549D+00
MO Center= -1.3D+00, -4.7D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.435283 12 H s 243 3.316361 11 H s
37 2.166532 2 C py 38 1.902613 2 C pz
223 1.900678 9 H s 41 1.891158 2 C py
42 1.892871 2 C pz 58 1.869358 2 C dzz
56 -1.676036 2 C dyy 233 -1.337989 10 H s
Vector 278 Occ=0.000000D+00 E= 3.640776D+00
MO Center= -2.3D-01, -2.1D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.292744 4 Si s 223 -1.963172 9 H s
6 1.924236 1 C s 35 1.806115 2 C s
253 -1.749749 12 H s 243 -1.679366 11 H s
93 1.653411 4 Si s 163 1.605259 6 C s
233 -1.577605 10 H s 323 1.456484 19 H s
Vector 279 Occ=0.000000D+00 E= 3.641829D+00
MO Center= -9.4D-02, -3.3D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 2.005748 20 H s 54 -1.695857 2 C dxy
323 -1.453929 19 H s 208 -1.363643 7 C dxz
25 -1.265791 1 C dxy 233 -1.253745 10 H s
303 -1.237708 17 H s 194 1.225695 7 C py
190 1.191212 7 C py 109 1.158000 4 Si s
Vector 280 Occ=0.000000D+00 E= 3.648936D+00
MO Center= -2.1D-01, -3.9D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.288885 4 Si s 213 2.046741 8 H s
123 -1.808853 4 Si dyz 57 -1.637579 2 C dyz
263 1.639922 13 H s 35 -1.601370 2 C s
293 1.602320 16 H s 243 1.593886 11 H s
253 1.594290 12 H s 68 1.508957 3 O s
Vector 281 Occ=0.000000D+00 E= 3.661003D+00
MO Center= 8.6D-01, 1.8D-02, 1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.558824 4 Si s 93 -4.166101 4 Si s
134 3.004374 5 C s 163 3.010640 6 C s
192 2.844607 7 C s 138 -2.739961 5 C s
167 -2.727471 6 C s 72 2.547037 3 O s
68 -2.309856 3 O s 39 -2.228947 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713707D+00
MO Center= -1.3D-01, -2.9D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.527549 2 C s 109 -4.455180 4 Si s
39 4.261978 2 C s 68 3.429389 3 O s
112 -2.403246 4 Si pz 213 2.398184 8 H s
35 -2.072110 2 C s 44 1.969004 2 C px
111 1.969312 4 Si py 283 -1.960234 15 H s
Vector 283 Occ=0.000000D+00 E= 3.777195D+00
MO Center= -1.0D+00, -4.5D-01, 5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.151518 4 Si s 68 4.707197 3 O s
43 -4.046405 2 C s 72 -2.215684 3 O s
14 2.192809 1 C s 163 2.017665 6 C s
134 1.984200 5 C s 39 1.783654 2 C s
93 1.759382 4 Si s 40 -1.558770 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808569D+00
MO Center= -1.7D+00, 2.4D-01, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.559348 5 C s 238 -0.550105 10 H pz
111 0.543990 4 Si py 227 -0.521202 9 H py
112 0.499332 4 Si pz 167 0.462819 6 C s
217 0.452290 8 H py 241 0.414294 10 H pz
230 0.388907 9 H py 336 -0.386611 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819854D+00
MO Center= 5.9D-01, -6.5D-02, 8.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.738847 5 C s 167 -0.710593 6 C s
134 0.641009 5 C s 107 -0.612328 4 Si py
41 -0.568031 2 C py 163 -0.543575 6 C s
108 -0.493803 4 Si pz 42 -0.466702 2 C pz
253 0.441930 12 H s 243 -0.439165 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829679D+00
MO Center= 4.2D-01, 4.6D-01, -5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.581421 4 Si py 134 0.571403 5 C s
45 -0.466258 2 C py 163 -0.460538 6 C s
167 0.442407 6 C s 112 0.437396 4 Si pz
336 0.423393 20 H px 138 -0.420888 5 C s
244 -0.409999 11 H s 326 -0.411482 19 H px
Vector 287 Occ=0.000000D+00 E= 3.842981D+00
MO Center= 1.5D+00, -4.0D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.877196 4 Si s 112 2.140738 4 Si pz
196 2.092734 7 C s 167 -2.057864 6 C s
68 2.018389 3 O s 138 -2.000085 5 C s
40 -1.837488 2 C px 111 -1.764405 4 Si py
14 -1.389866 1 C s 44 -1.234929 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947091D+00
MO Center= -7.7D-01, -8.3D-01, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.389606 5 C s 167 -1.328859 6 C s
248 0.723353 11 H pz 257 0.701221 12 H py
260 -0.629094 12 H py 251 -0.616166 11 H pz
111 -0.583197 4 Si py 41 0.575022 2 C py
112 -0.494888 4 Si pz 37 -0.492413 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966185D+00
MO Center= 1.1D+00, 6.2D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.752909 2 C s 14 -1.502282 1 C s
109 -1.345392 4 Si s 93 -0.903908 4 Si s
11 0.820746 1 C px 112 -0.696442 4 Si pz
39 0.676346 2 C s 7 0.595070 1 C px
167 0.593175 6 C s 111 0.581835 4 Si py
Vector 290 Occ=0.000000D+00 E= 3.972098D+00
MO Center= 1.0D+00, -2.1D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.866661 5 C s 167 -0.789163 6 C s
243 -0.577749 11 H s 253 0.577507 12 H s
163 -0.570899 6 C s 134 0.565187 5 C s
307 0.506503 17 H py 288 0.488247 15 H pz
164 0.471516 6 C px 178 0.464678 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998675D+00
MO Center= 2.9D-02, -1.7D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.939091 5 C s 163 -0.924520 6 C s
173 -0.423863 6 C dxz 143 -0.406998 5 C dxy
223 -0.403798 9 H s 170 0.398476 6 C pz
181 -0.396095 6 C dyz 233 0.390582 10 H s
140 0.377847 5 C py 179 0.376387 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013658D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.680622 1 C s 43 -4.038474 2 C s
93 3.783297 4 Si s 39 2.482449 2 C s
10 -1.946440 1 C s 72 -1.770454 3 O s
11 -1.755846 1 C px 40 -1.500698 2 C px
44 1.491687 2 C px 35 -1.371609 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027225D+00
MO Center= -1.4D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.819329 11 H s 254 -0.807360 12 H s
41 0.735331 2 C py 45 0.673105 2 C py
243 0.639108 11 H s 253 -0.630727 12 H s
42 0.592771 2 C pz 226 -0.558492 9 H px
46 0.548384 2 C pz 236 0.548322 10 H px
Vector 294 Occ=0.000000D+00 E= 4.058527D+00
MO Center= 4.2D-01, 7.2D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.376092 6 C s 134 3.161976 5 C s
167 -2.478070 6 C s 138 2.295137 5 C s
107 -2.089309 4 Si py 108 -1.543565 4 Si pz
159 0.778839 6 C s 130 -0.736718 5 C s
169 -0.699634 6 C py 177 0.660460 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.075403D+00
MO Center= -1.6D+00, -5.6D-01, 5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.522652 3 O s 192 2.475075 7 C s
93 -2.313030 4 Si s 134 -1.937708 5 C s
108 1.868295 4 Si pz 14 1.743053 1 C s
196 1.737662 7 C s 163 -1.581579 6 C s
43 -1.496821 2 C s 73 1.384685 3 O px
Vector 296 Occ=0.000000D+00 E= 4.078531D+00
MO Center= -2.7D-01, -2.4D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.692392 4 Si py 163 0.527528 6 C s
259 -0.528008 12 H px 108 0.524850 4 Si pz
12 -0.497048 1 C py 249 0.462155 11 H px
256 0.463056 12 H px 234 0.437807 10 H s
229 -0.428742 9 H px 246 -0.425905 11 H px
Vector 297 Occ=0.000000D+00 E= 4.081329D+00
MO Center= 3.8D-01, -3.1D-01, 4.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.494828 4 Si s 192 3.136202 7 C s
196 2.866956 7 C s 138 -2.387322 5 C s
167 -2.367242 6 C s 39 -2.188820 2 C s
14 -2.134800 1 C s 108 1.888410 4 Si pz
107 -1.564532 4 Si py 112 1.368902 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.090761D+00
MO Center= 7.1D-01, -3.3D-02, 1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.371281 4 Si s 14 -2.418602 1 C s
138 -2.298764 5 C s 167 -2.202782 6 C s
106 2.034070 4 Si px 93 -1.937812 4 Si s
43 1.901310 2 C s 72 1.669165 3 O s
73 1.545932 3 O px 39 1.385367 2 C s
Vector 299 Occ=0.000000D+00 E= 4.130137D+00
MO Center= -2.0D+00, -8.0D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.475779 1 C s 109 -1.329737 4 Si s
44 1.218975 2 C px 196 -1.211321 7 C s
112 -1.022989 4 Si pz 12 -0.984733 1 C py
111 0.979852 4 Si py 108 -0.964963 4 Si pz
167 0.889048 6 C s 72 0.747050 3 O s
Vector 300 Occ=0.000000D+00 E= 4.130625D+00
MO Center= -2.2D+00, -1.8D-01, 8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.214325 1 C s 109 -1.127957 4 Si s
44 1.017259 2 C px 196 -1.015694 7 C s
112 -1.003873 4 Si pz 13 0.976488 1 C pz
107 0.863136 4 Si py 138 0.782842 5 C s
241 -0.724871 10 H pz 238 0.711791 10 H pz
Vector 301 Occ=0.000000D+00 E= 4.141474D+00
MO Center= 1.3D+00, 9.3D-02, -3.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.325611 4 Si s 14 -1.554794 1 C s
138 -1.072418 5 C s 167 -1.039213 6 C s
39 1.027891 2 C s 106 0.928347 4 Si px
44 -0.890127 2 C px 108 0.802740 4 Si pz
40 0.750504 2 C px 93 -0.724673 4 Si s
Vector 302 Occ=0.000000D+00 E= 4.149085D+00
MO Center= 1.3D+00, 7.5D-01, -8.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.957830 7 C py 195 0.764541 7 C pz
107 -0.726612 4 Si py 108 -0.665937 4 Si pz
350 -0.610905 21 H py 347 0.585826 21 H py
135 -0.561300 5 C px 164 0.516748 6 C px
351 -0.502614 21 H pz 348 0.480271 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.157917D+00
MO Center= 6.5D-01, -4.7D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.113564 6 C px 136 0.650786 5 C py
274 -0.623873 14 H s 135 -0.605242 5 C px
193 -0.548880 7 C px 319 -0.540022 18 H px
93 0.525133 4 Si s 109 0.508585 4 Si s
299 -0.492454 16 H px 253 0.484309 12 H s
Vector 304 Occ=0.000000D+00 E= 4.158598D+00
MO Center= 3.9D-01, 5.8D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.939568 7 C px 135 0.915381 5 C px
109 0.876913 4 Si s 93 0.811711 4 Si s
10 -0.752117 1 C s 43 -0.706230 2 C s
166 -0.708677 6 C pz 339 0.551531 20 H px
279 -0.544249 14 H px 344 0.526435 21 H s
Vector 305 Occ=0.000000D+00 E= 4.169680D+00
MO Center= 1.5D+00, 4.1D-01, -4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.338491 3 O s 93 -5.777888 4 Si s
106 4.215835 4 Si px 39 -2.931496 2 C s
109 2.017990 4 Si s 73 1.921419 3 O px
10 1.614723 1 C s 110 -1.458132 4 Si px
68 -1.377349 3 O s 167 -1.214058 6 C s
Vector 306 Occ=0.000000D+00 E= 4.204119D+00
MO Center= -1.4D+00, -6.4D-01, 6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.327497 2 C s 43 2.821704 2 C s
68 -2.619765 3 O s 109 -2.199682 4 Si s
14 -2.076496 1 C s 93 -1.767665 4 Si s
42 -1.506575 2 C pz 41 1.228154 2 C py
10 -1.154681 1 C s 72 -0.782453 3 O s
Vector 307 Occ=0.000000D+00 E= 4.207306D+00
MO Center= 1.2D+00, -8.0D-03, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.019889 6 C pz 136 0.891408 5 C py
137 -0.829839 5 C pz 138 -0.833375 5 C s
167 0.728998 6 C s 194 -0.690746 7 C py
165 -0.580526 6 C py 195 -0.553169 7 C pz
311 -0.520641 17 H pz 264 0.500127 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251297D+00
MO Center= -1.5D+00, -2.6D-01, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.148972 4 Si s 10 -2.549001 1 C s
109 2.198519 4 Si s 163 -1.755369 6 C s
134 -1.729396 5 C s 14 -1.281953 1 C s
40 -1.286062 2 C px 72 -1.257135 3 O s
196 0.988366 7 C s 108 0.959077 4 Si pz
Vector 309 Occ=0.000000D+00 E= 4.263110D+00
MO Center= 3.0D-01, -1.7D-01, 9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.700891 4 Si s 72 -2.274329 3 O s
39 1.314013 2 C s 109 1.264930 4 Si s
43 1.081152 2 C s 68 -1.027236 3 O s
92 -0.977544 4 Si s 10 0.969604 1 C s
119 -0.890853 4 Si dxx 124 -0.850929 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.275720D+00
MO Center= 1.2D+00, 8.8D-01, -6.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.734859 7 C s 14 3.483190 1 C s
134 -2.453484 5 C s 43 -1.962370 2 C s
109 -1.962321 4 Si s 195 1.502451 7 C pz
163 -1.310036 6 C s 44 1.291596 2 C px
137 1.252149 5 C pz 194 -1.148884 7 C py
Vector 311 Occ=0.000000D+00 E= 4.277554D+00
MO Center= 1.6D+00, -4.8D-01, 3.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.924355 6 C s 134 -3.368167 5 C s
165 1.696634 6 C py 138 -1.409298 5 C s
167 1.359110 6 C s 136 1.240877 5 C py
137 1.189663 5 C pz 104 1.149311 4 Si py
166 0.834777 6 C pz 105 0.740902 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.333642D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.183214 4 Si s 40 -3.039293 2 C px
109 2.923576 4 Si s 10 -1.640303 1 C s
72 -1.642476 3 O s 134 -1.501255 5 C s
138 -1.449084 5 C s 167 -1.419041 6 C s
43 -1.390461 2 C s 163 -1.396801 6 C s
Vector 313 Occ=0.000000D+00 E= 4.469803D+00
MO Center= 1.6D+00, -3.3D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.917134 5 C s 167 -4.752432 6 C s
130 1.515027 5 C s 159 -1.488331 6 C s
264 -1.327635 13 H s 294 1.302168 16 H s
284 -1.284465 15 H s 274 -1.260960 14 H s
304 1.263203 17 H s 165 1.240935 6 C py
Vector 314 Occ=0.000000D+00 E= 4.476930D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.383692 7 C s 167 -2.898852 6 C s
112 2.835322 4 Si pz 138 -2.818032 5 C s
111 -2.330263 4 Si py 192 -2.211005 7 C s
188 2.189202 7 C s 14 -2.136076 1 C s
43 1.957071 2 C s 206 1.759987 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.496812D+00
MO Center= 1.5D+00, -1.3D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.462613 4 Si s 93 -5.171889 4 Si s
167 -5.169674 6 C s 138 -5.099199 5 C s
134 2.894226 5 C s 163 2.898714 6 C s
196 -2.695402 7 C s 159 -1.917020 6 C s
130 -1.902259 5 C s 165 1.779845 6 C py
Vector 316 Occ=0.000000D+00 E= 4.513117D+00
MO Center= -2.1D+00, -6.1D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.762819 4 Si s 14 -3.773278 1 C s
93 -2.353802 4 Si s 138 -2.262144 5 C s
167 -2.262886 6 C s 43 -1.804881 2 C s
72 1.663578 3 O s 73 1.594383 3 O px
244 1.390411 11 H s 254 1.395524 12 H s
Vector 317 Occ=0.000000D+00 E= 4.880616D+00
MO Center= -2.1D+00, -7.0D-01, 8.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.791749 2 C s 109 -3.349441 4 Si s
14 -2.141654 1 C s 7 -1.501252 1 C px
36 -1.338386 2 C px 24 -1.242112 1 C dxx
53 1.202419 2 C dxx 6 -1.182858 1 C s
68 1.123854 3 O s 35 1.102499 2 C s
Vector 318 Occ=0.000000D+00 E= 5.031106D+00
MO Center= 1.2D+00, 7.0D-02, -6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.798564 6 C dyz 162 -0.749588 6 C pz
132 -0.700510 5 C py 146 -0.676782 5 C dyz
190 0.529799 7 C py 263 -0.509300 13 H s
293 0.502125 16 H s 268 0.476202 13 H pz
274 -0.460696 14 H s 314 0.459027 18 H s
Vector 319 Occ=0.000000D+00 E= 5.038905D+00
MO Center= -6.0D-01, -5.0D-01, 6.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.778793 2 C py 243 0.773911 11 H s
253 -0.777530 12 H s 38 0.628113 2 C pz
223 0.577639 9 H s 247 0.579985 11 H py
233 -0.575072 10 H s 258 0.560294 12 H pz
8 0.538645 1 C py 131 -0.530626 5 C px
Vector 320 Occ=0.000000D+00 E= 5.040395D+00
MO Center= 5.0D-01, -3.0D-01, 4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.790256 5 C s 243 -0.662633 11 H s
131 -0.650903 5 C px 167 -0.646481 6 C s
253 0.649596 12 H s 160 0.599467 6 C px
286 -0.595716 15 H px 284 -0.583830 15 H s
37 -0.571036 2 C py 306 0.554317 17 H px
Vector 321 Occ=0.000000D+00 E= 5.042429D+00
MO Center= 1.5D+00, 7.8D-01, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.059471 4 Si s 189 -1.029431 7 C px
196 0.922479 7 C s 43 -0.914937 2 C s
167 -0.852373 6 C s 346 -0.843401 21 H px
344 -0.770429 21 H s 14 0.747576 1 C s
138 -0.712815 5 C s 343 0.715614 21 H s
Vector 322 Occ=0.000000D+00 E= 5.064716D+00
MO Center= 9.5D-01, 9.9D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.880874 7 C py 138 0.749080 5 C s
191 0.714494 7 C pz 327 0.692204 19 H py
201 -0.680651 7 C dxy 323 -0.672083 19 H s
333 0.664713 20 H s 338 0.660732 20 H pz
167 -0.634099 6 C s 324 0.524805 19 H s
Vector 323 Occ=0.000000D+00 E= 5.069915D+00
MO Center= 1.5D+00, 1.4D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.099750 4 Si s 196 -1.128684 7 C s
43 0.951903 2 C s 93 -0.887786 4 Si s
189 -0.744192 7 C px 131 -0.718447 5 C px
14 -0.709722 1 C s 160 -0.703687 6 C px
283 0.656835 15 H s 192 0.651602 7 C s
Vector 324 Occ=0.000000D+00 E= 5.070669D+00
MO Center= 3.7D-01, -3.9D-01, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.494125 4 Si s 14 -1.590870 1 C s
44 -1.291530 2 C px 112 1.123010 4 Si pz
111 -0.967857 4 Si py 175 -0.840665 6 C dyz
167 -0.825869 6 C s 162 0.790948 6 C pz
138 -0.727443 5 C s 132 -0.715258 5 C py
Vector 325 Occ=0.000000D+00 E= 5.085332D+00
MO Center= -2.0D+00, -5.6D-01, 6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.670456 4 Si s 68 -1.252459 3 O s
9 -0.980775 1 C pz 213 0.983952 8 H s
22 0.811451 1 C dyz 43 -0.811146 2 C s
8 0.796433 1 C py 44 -0.784073 2 C px
20 0.721000 1 C dxz 214 -0.640519 8 H s
Vector 326 Occ=0.000000D+00 E= 5.113732D+00
MO Center= -2.6D+00, -5.4D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.919530 1 C py 9 0.741528 1 C pz
237 0.705762 10 H py 228 0.682216 9 H pz
223 0.617326 9 H s 233 -0.616125 10 H s
244 0.602599 11 H s 254 -0.602256 12 H s
138 0.578285 5 C s 167 -0.566968 6 C s
Vector 327 Occ=0.000000D+00 E= 5.142598D+00
MO Center= -9.4D-01, 4.5D-02, -8.0D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.379785 6 C s 138 1.331696 5 C s
66 1.263223 3 O py 70 -1.096769 3 O py
67 1.017928 3 O pz 62 -0.971127 3 O py
245 -0.949086 11 H s 255 0.948123 12 H s
71 -0.881766 3 O pz 45 -0.846983 2 C py
Vector 328 Occ=0.000000D+00 E= 5.325474D+00
MO Center= -9.7D-01, 3.1D-02, -6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.390448 4 Si s 69 2.657338 3 O px
68 2.634340 3 O s 103 1.791608 4 Si px
119 -1.468358 4 Si dxx 65 -1.418850 3 O px
73 -1.378835 3 O px 196 -1.247030 7 C s
43 -1.143195 2 C s 72 -1.075819 3 O s
Vector 329 Occ=0.000000D+00 E= 5.704582D+00
MO Center= -1.0D+00, -6.5D-02, 5.3D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.227732 4 Si s 39 3.203911 2 C s
72 -2.438507 3 O s 109 1.580401 4 Si s
69 1.541731 3 O px 192 -1.398162 7 C s
65 -1.274863 3 O px 73 -1.150724 3 O px
67 1.034481 3 O pz 103 0.992909 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.988368D+00
MO Center= -8.6D-01, 6.6D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.652037 3 O s 93 1.629085 4 Si s
80 1.531522 3 O dyz 196 1.261237 7 C s
163 -1.059155 6 C s 134 -1.043437 5 C s
86 -0.992445 3 O dyz 78 -0.914820 3 O dxz
103 0.873113 4 Si px 43 -0.794015 2 C s
Vector 331 Occ=0.000000D+00 E= 7.014313D+00
MO Center= -8.6D-01, 6.9D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.402581 3 O dxy 78 1.140821 3 O dxz
83 -0.901286 3 O dxy 84 -0.732409 3 O dxz
104 0.602961 4 Si py 243 0.513727 11 H s
253 -0.505140 12 H s 105 0.494770 4 Si pz
54 0.445077 2 C dxy 81 0.425144 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.084107D+00
MO Center= -8.8D-01, 7.3D-02, -1.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.900235 3 O dyy 81 -0.884930 3 O dzz
77 0.653714 3 O dxy 85 -0.639227 3 O dyy
87 0.625811 3 O dzz 78 0.565642 3 O dxz
54 -0.519590 2 C dxy 83 -0.478336 3 O dxy
55 -0.428685 2 C dxz 84 -0.413523 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.380893D+00
MO Center= -8.7D-01, 8.9D-02, -1.3D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.847185 3 O s 109 -2.097644 4 Si s
103 1.273439 4 Si px 43 -1.208737 2 C s
78 1.148449 3 O dxz 84 -1.124686 3 O dxz
77 -0.987396 3 O dxy 83 0.962805 3 O dxy
80 0.842916 3 O dyz 86 -0.845614 3 O dyz
Vector 334 Occ=0.000000D+00 E= 7.443906D+00
MO Center= -8.5D-01, 7.6D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.841461 3 O px 43 1.326381 2 C s
14 -1.270441 1 C s 103 1.269284 4 Si px
92 -1.073486 4 Si s 35 1.021995 2 C s
72 -1.003511 3 O s 40 0.994186 2 C px
86 0.985732 3 O dyz 76 -0.964112 3 O dxx
Vector 335 Occ=0.000000D+00 E= 8.726065D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.339620 4 Si s 192 -4.458243 7 C s
134 -3.993143 5 C s 163 -3.995129 6 C s
92 3.214159 4 Si s 188 -2.569322 7 C s
119 -2.379358 4 Si dxx 72 -2.314769 3 O s
122 -2.210807 4 Si dyy 124 -2.220233 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.831077D+00
MO Center= -2.1D+00, -4.2D-01, 4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.795757 1 C s 6 5.409808 1 C s
39 3.922883 2 C s 18 -2.632932 1 C dxx
21 -2.619564 1 C dyy 23 -2.619471 1 C dzz
35 2.484743 2 C s 109 -2.205411 4 Si s
192 2.168046 7 C s 14 2.149379 1 C s
Vector 337 Occ=0.000000D+00 E= 8.842684D+00
MO Center= -1.3D+00, -2.7D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.249807 2 C s 10 -5.954390 1 C s
6 -3.207196 1 C s 35 3.165769 2 C s
192 3.125298 7 C s 188 2.556251 7 C s
163 -2.383640 6 C s 134 -2.268069 5 C s
56 -2.190246 2 C dyy 58 -2.160686 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857132D+00
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.227554 5 C s 163 -6.113764 6 C s
130 4.173826 5 C s 159 -4.119846 6 C s
142 -2.283140 5 C dxx 145 -2.287427 5 C dyy
147 -2.279966 5 C dzz 171 2.249952 6 C dxx
174 2.246455 6 C dyy 176 2.255194 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869716D+00
MO Center= 3.9D-02, 9.9D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.533100 2 C s 192 -5.568344 7 C s
188 -3.331796 7 C s 163 3.293235 6 C s
35 3.181940 2 C s 134 3.192736 5 C s
109 -3.159268 4 Si s 56 -2.350309 2 C dyy
58 -2.326164 2 C dzz 53 -2.300514 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.912597D+00
MO Center= 1.0D+00, 3.0D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.532978 4 Si s 93 5.220991 4 Si s
92 3.577002 4 Si s 192 3.421911 7 C s
188 2.942917 7 C s 134 2.796464 5 C s
163 2.795938 6 C s 130 2.433539 5 C s
159 2.439841 6 C s 72 -2.185312 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156792D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.263172 4 Si py 98 1.107190 4 Si py
101 -1.018511 4 Si py 105 1.017737 4 Si pz
95 -0.930431 4 Si py 99 0.891816 4 Si pz
102 -0.820458 4 Si pz 167 -0.818822 6 C s
138 0.781339 5 C s 96 -0.749438 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161516D+01
MO Center= 7.7D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.675304 4 Si s 196 2.135120 7 C s
112 1.847655 4 Si pz 167 -1.831337 6 C s
138 -1.820949 5 C s 14 -1.674302 1 C s
111 -1.511839 4 Si py 105 -1.287496 4 Si pz
44 -1.119228 2 C px 99 -1.086143 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.174128D+01
MO Center= 7.5D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.220142 4 Si s 103 -1.706863 4 Si px
97 -1.411553 4 Si px 100 1.385171 4 Si px
10 -1.334110 1 C s 109 1.299895 4 Si s
94 1.163971 4 Si px 68 -1.057206 3 O s
73 -1.035663 3 O px 72 -0.861791 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792388D+01
MO Center= -8.9D-01, 8.4D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.511423 3 O s 68 7.486308 3 O s
72 -4.429746 3 O s 43 3.477136 2 C s
76 -3.328698 3 O dxx 79 -3.324158 3 O dyy
81 -3.324039 3 O dzz 82 -2.899971 3 O dxx
85 -2.913416 3 O dyy 87 -2.913724 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506543D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.186629 1 C s 6 4.389080 1 C s
39 4.106195 2 C s 109 -3.888837 4 Si s
134 -3.679410 5 C s 163 -3.647822 6 C s
2 -3.284114 1 C s 130 -2.244111 5 C s
159 -2.228037 6 C s 18 -2.026758 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518390D+01
MO Center= 9.2D-01, 1.1D+00, -1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.045452 7 C s 109 4.871175 4 Si s
188 4.676302 7 C s 184 -4.128009 7 C s
211 -2.983210 7 C dzz 209 -2.933270 7 C dyy
206 -2.837875 7 C dxx 200 -2.515715 7 C dxx
203 -2.516760 7 C dyy 205 -2.517781 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526336D+01
MO Center= -2.0D-01, -4.3D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.559000 6 C s 10 6.089555 1 C s
134 4.041322 5 C s 192 -4.018423 7 C s
6 3.191255 1 C s 159 2.922446 6 C s
14 2.769295 1 C s 155 -2.728451 6 C s
2 -2.704639 1 C s 196 -2.173593 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526766D+01
MO Center= 1.5D+00, -8.3D-03, 6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.187930 5 C s 163 -6.303918 6 C s
130 3.836040 5 C s 126 -3.542519 5 C s
159 -3.012878 6 C s 155 2.771140 6 C s
153 -2.672675 5 C dzz 148 -2.593839 5 C dxx
151 -2.542468 5 C dyy 142 -2.165402 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565296D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.144966 2 C s 31 -4.257474 2 C s
10 -4.115421 1 C s 35 3.943660 2 C s
53 -3.530224 2 C dxx 56 -3.508657 2 C dyy
58 -3.480592 2 C dzz 109 -3.190794 4 Si s
72 -2.752385 3 O s 50 -2.635995 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.813889D+01
MO Center= -8.9D-01, 8.7D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.753082 3 O s 64 5.217716 3 O s
72 -5.000912 3 O s 60 -4.417388 3 O s
43 3.895103 2 C s 93 2.982500 4 Si s
59 2.729978 3 O s 85 -2.733717 3 O dyy
87 -2.737867 3 O dzz 82 -2.707781 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451852D+02
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.272050 4 Si s 89 1.929098 4 Si s
90 -1.637173 4 Si s 88 -1.565712 4 Si s
109 1.140199 4 Si s 92 1.108339 4 Si s
72 -0.747922 3 O s 91 0.744804 4 Si s
119 -0.693756 4 Si dxx 122 -0.648390 4 Si dyy
center of mass
--------------
x = 0.02554779 y = 0.00155312 z = -0.00091047
moments of inertia (a.u.)
------------------
726.959568498255 -192.478367749131 217.820990216797
-192.478367749131 1470.013600963656 66.557328355790
217.820990216797 66.557328355790 1450.862750430485
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.142064 -0.977362 -0.977362 2.096789
1 0 1 0 -0.223842 0.397759 0.397759 -1.019361
1 0 0 1 0.282701 -0.531594 -0.531594 1.345890
2 2 0 0 -39.405952 -350.971190 -350.971190 662.536428
2 1 1 0 1.037251 -56.359538 -56.359538 113.756326
2 1 0 1 -1.262322 63.812242 63.812242 -128.886806
2 0 2 0 -40.079888 -134.536234 -134.536234 228.992580
2 0 1 1 -0.229408 19.609090 19.609090 -39.447589
2 0 0 2 -40.036755 -140.196739 -140.196739 240.356724
Line search:
step= 1.00 grad=-8.4D-05 hess= 2.3D-05 energy= -563.891517 mode=downhill
new step= 1.87 predicted energy= -563.891534
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.07607992 -0.55610445 0.60893686
2 C 6.0000 -1.58407227 -0.70676498 0.83522450
3 O 8.0000 -0.87836754 0.07785593 -0.12012371
4 Si 14.0000 0.77542399 0.20280367 -0.23094534
5 C 6.0000 1.49901500 0.89763628 1.36127348
6 C 6.0000 1.54830365 -1.47763721 -0.57752960
7 C 6.0000 1.07959539 1.37286134 -1.65721089
8 H 1.0000 -3.63529706 -1.15161074 1.33425807
9 H 1.0000 -3.34514527 -0.89000337 -0.39365765
10 H 1.0000 -3.37422887 0.48740894 0.71491893
11 H 1.0000 -1.29505151 -1.75978887 0.74090290
12 H 1.0000 -1.32411001 -0.38343805 1.84972828
13 H 1.0000 1.34143770 0.22986143 2.21071306
14 H 1.0000 1.05708819 1.86513246 1.60793426
15 H 1.0000 2.57751121 1.04254072 1.25789922
16 H 1.0000 1.38882765 -2.18093424 0.24237517
17 H 1.0000 2.62818224 -1.37928138 -0.71547997
18 H 1.0000 1.13746701 -1.92224444 -1.48621534
19 H 1.0000 0.62390117 2.34694450 -1.47293294
20 H 1.0000 0.66863860 0.97743353 -2.58739060
21 H 1.0000 2.15170748 1.52773300 -1.80467826
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.4184274354
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.3252986725 -1.0359510154 1.3763194382
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1196.2
Time prior to 1st pass: 1196.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915000422 -9.68D+02 6.56D-05 2.00D-04 1220.2
d= 0,ls=0.0,diis 2 -563.8915328334 -3.28D-05 3.07D-05 8.74D-06 1243.4
d= 0,ls=0.0,diis 3 -563.8915319589 8.75D-07 1.23D-05 2.10D-05 1267.6
d= 0,ls=0.0,diis 4 -563.8915338966 -1.94D-06 1.17D-05 2.83D-07 1291.9
d= 0,ls=0.0,diis 5 -563.8915339188 -2.22D-08 1.25D-05 1.95D-08 1316.1
d= 0,ls=0.0,diis 6 -563.8915339224 -3.61D-09 9.03D-06 3.42D-09 1340.3
Total DFT energy = -563.891533922368
One electron energy = -1575.162098203936
Coulomb energy = 668.924138481077
Exchange-Corr. energy = -62.072001634902
Nuclear repulsion energy = 404.418427435393
Numeric. integr. density = 66.000011065159
Total iterative time = 143.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609361D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911080D+01
MO Center= -8.8D-01, 7.8D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463120 3 O s
68 0.043028 3 O s 72 -0.029432 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022220D+01
MO Center= -1.6D+00, -7.1D-01, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453084 2 C s
39 0.088228 2 C s 109 -0.026057 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016051D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565157 1 C s 2 0.453106 1 C s
10 0.067149 1 C s 6 0.031447 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014585D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565165 5 C s 126 0.453067 5 C s
134 0.070420 5 C s 130 0.027852 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014579D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565165 6 C s 155 0.453068 6 C s
163 0.070302 6 C s 159 0.027888 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014333D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565160 7 C s 184 0.453081 7 C s
192 0.069490 7 C s 188 0.028113 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263475D+00
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566480 4 Si s 90 0.540475 4 Si s
89 -0.304227 4 Si s 88 -0.117009 4 Si s
93 0.046165 4 Si s 109 0.026563 4 Si s
92 0.025102 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623179D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684423 4 Si px 94 0.401820 4 Si px
100 0.063985 4 Si px 98 0.051864 4 Si py
99 -0.044201 4 Si pz 109 0.030771 4 Si s
95 0.030456 4 Si py 96 -0.025959 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621020D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.539744 4 Si pz 98 -0.421290 4 Si py
96 0.316983 4 Si pz 95 -0.247418 4 Si py
97 0.066824 4 Si px 102 0.049734 4 Si pz
94 0.039232 4 Si px 101 -0.038828 4 Si py
109 0.026192 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.620937D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.541455 4 Si py 99 0.424316 4 Si pz
95 0.317948 4 Si py 96 0.249162 4 Si pz
101 0.049566 4 Si py 102 0.038835 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000896D+00
MO Center= -9.1D-01, -6.5D-02, 5.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.506060 3 O s 68 0.382036 3 O s
60 -0.172786 3 O s 35 0.145380 2 C s
93 0.130114 4 Si s 59 -0.112138 3 O s
39 0.086807 2 C s 72 -0.078482 3 O s
31 -0.064907 2 C s 91 -0.057138 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.513612D-01
MO Center= -2.1D+00, -5.1D-01, 5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333260 1 C s 35 0.289853 2 C s
68 -0.144425 3 O s 64 -0.134411 3 O s
10 0.130265 1 C s 2 -0.124089 1 C s
93 -0.123649 4 Si s 31 -0.101371 2 C s
92 -0.086644 4 Si s 1 -0.083221 1 C s
Vector 14 Occ=2.000000D+00 E=-7.114997D-01
MO Center= 1.1D+00, 1.5D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.243689 5 C s 159 0.243225 6 C s
188 0.225907 7 C s 92 0.187611 4 Si s
91 -0.108037 4 Si s 134 0.106532 5 C s
163 0.106407 6 C s 6 0.101623 1 C s
192 0.097255 7 C s 109 0.090251 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.809518D-01
MO Center= 1.6D+00, -2.8D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.328336 5 C s 159 -0.319715 6 C s
126 -0.117861 5 C s 134 0.114338 5 C s
155 0.114782 6 C s 163 -0.111450 6 C s
125 -0.078371 5 C s 273 0.077486 14 H s
283 0.077756 15 H s 263 0.076906 13 H s
Vector 16 Occ=2.000000D+00 E=-6.801402D-01
MO Center= 1.2D+00, 8.2D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.376930 7 C s 159 -0.189728 6 C s
130 -0.173954 5 C s 184 -0.135442 7 C s
192 0.129739 7 C s 183 -0.090047 7 C s
343 0.090006 21 H s 323 0.088085 19 H s
333 0.088042 20 H s 322 0.076422 19 H s
Vector 17 Occ=2.000000D+00 E=-6.151663D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314677 2 C s 6 -0.275043 1 C s
68 -0.137387 3 O s 93 -0.135346 4 Si s
64 -0.111362 3 O s 31 -0.106291 2 C s
243 0.099111 11 H s 253 0.099078 12 H s
2 0.096557 1 C s 10 -0.089885 1 C s
Vector 18 Occ=2.000000D+00 E=-5.150830D-01
MO Center= -7.6D-01, -2.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244908 4 Si s 65 0.233005 3 O px
92 0.220973 4 Si s 69 0.218563 3 O px
109 0.165904 4 Si s 61 0.158266 3 O px
38 0.149261 2 C pz 91 -0.146799 4 Si s
37 -0.120202 2 C py 43 -0.103803 2 C s
Vector 19 Occ=2.000000D+00 E=-4.716666D-01
MO Center= -1.7D+00, -5.9D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183332 2 C py 38 0.147690 2 C pz
243 -0.142891 11 H s 253 0.142908 12 H s
33 0.129743 2 C py 8 0.112096 1 C py
66 0.112536 3 O py 34 0.104520 2 C pz
242 -0.101799 11 H s 252 0.101801 12 H s
Vector 20 Occ=2.000000D+00 E=-4.317107D-01
MO Center= 8.4D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.291415 4 Si s 109 0.254514 4 Si s
91 -0.148534 4 Si s 161 0.140123 6 C py
133 -0.132412 5 C pz 103 0.118760 4 Si px
138 -0.107840 5 C s 165 0.107671 6 C py
167 -0.107771 6 C s 137 -0.102003 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231099D-01
MO Center= -5.9D-01, -2.5D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.178462 2 C px 7 -0.159208 1 C px
67 0.144958 3 O pz 71 0.124417 3 O pz
32 0.120919 2 C px 66 -0.115923 3 O py
40 0.113092 2 C px 3 -0.110450 1 C px
162 0.100039 6 C pz 63 0.099403 3 O pz
Vector 22 Occ=2.000000D+00 E=-4.107212D-01
MO Center= 9.8D-01, 6.6D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159646 7 C py 333 -0.152531 20 H s
323 0.150957 19 H s 191 0.130205 7 C pz
186 0.115081 7 C py 332 -0.106501 20 H s
322 0.105451 19 H s 162 0.102554 6 C pz
194 0.100643 7 C py 263 -0.098298 13 H s
Vector 23 Occ=2.000000D+00 E=-4.057757D-01
MO Center= 8.5D-01, -1.9D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.152791 6 C pz 132 0.148032 5 C py
273 0.145278 14 H s 313 0.144581 18 H s
158 -0.109984 6 C pz 128 0.106748 5 C py
272 0.103061 14 H s 312 0.102584 18 H s
166 -0.097643 6 C pz 36 0.095866 2 C px
Vector 24 Occ=2.000000D+00 E=-4.047056D-01
MO Center= -2.1D-01, -1.3D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.155194 8 H s 92 0.148475 4 Si s
189 -0.118936 7 C px 131 -0.115478 5 C px
160 -0.115498 6 C px 283 -0.114691 15 H s
343 -0.115106 21 H s 9 -0.113756 1 C pz
303 -0.113936 17 H s 212 -0.111882 8 H s
Vector 25 Occ=2.000000D+00 E=-3.952372D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.172878 6 C px 131 0.171426 5 C px
303 -0.165385 17 H s 283 0.163178 15 H s
156 -0.123616 6 C px 127 0.122600 5 C px
164 -0.117314 6 C px 302 -0.117363 17 H s
135 0.116529 5 C px 282 0.115804 15 H s
Vector 26 Occ=2.000000D+00 E=-3.869115D-01
MO Center= 7.5D-01, 5.9D-01, -6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.210092 7 C px 343 0.177812 21 H s
185 0.149058 7 C px 193 0.148142 7 C px
342 0.130382 21 H s 36 -0.114466 2 C px
40 -0.091022 2 C px 7 0.089946 1 C px
131 -0.088111 5 C px 283 -0.086729 15 H s
Vector 27 Occ=2.000000D+00 E=-3.835493D-01
MO Center= 1.2D+00, 3.2D-01, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159537 6 C pz 132 0.151133 5 C py
190 -0.137662 7 C py 333 0.130335 20 H s
323 -0.128256 19 H s 313 -0.122295 18 H s
273 0.121408 14 H s 166 0.120593 6 C pz
263 -0.116247 13 H s 293 0.116068 16 H s
Vector 28 Occ=2.000000D+00 E=-3.744402D-01
MO Center= -1.5D+00, -2.5D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.174907 8 H s 9 0.160256 1 C pz
8 -0.129727 1 C py 92 0.126383 4 Si s
212 0.122539 8 H s 65 -0.117673 3 O px
5 0.115205 1 C pz 69 -0.115003 3 O px
13 0.108076 1 C pz 233 -0.101471 10 H s
Vector 29 Occ=2.000000D+00 E=-3.694800D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173606 1 C py 223 -0.163310 9 H s
233 0.162903 10 H s 9 0.140244 1 C pz
4 0.123817 1 C py 222 -0.119861 9 H s
12 0.119053 1 C py 232 0.119576 10 H s
66 -0.116740 3 O py 70 -0.111164 3 O py
Vector 30 Occ=2.000000D+00 E=-3.190359D-01
MO Center= -3.2D-01, 2.5D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.218433 3 O px 65 0.197521 3 O px
191 -0.156567 7 C pz 7 0.144949 1 C px
61 0.134868 3 O px 72 -0.132232 3 O s
105 0.130589 4 Si pz 190 0.128061 7 C py
195 -0.123618 7 C pz 36 -0.120562 2 C px
Vector 31 Occ=2.000000D+00 E=-3.158717D-01
MO Center= 3.5D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.161238 6 C py 104 0.149567 4 Si py
133 -0.144084 5 C pz 165 -0.128626 6 C py
66 0.122329 3 O py 70 0.121666 3 O py
105 0.120382 4 Si pz 137 -0.115137 5 C pz
157 -0.105808 6 C py 101 0.099853 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.900469D-01
MO Center= 2.3D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.206253 2 C s 69 -0.171899 3 O px
65 -0.159568 3 O px 14 -0.152096 1 C s
71 -0.151987 3 O pz 191 -0.146853 7 C pz
67 -0.145765 3 O pz 195 -0.122916 7 C pz
190 0.120388 7 C py 70 0.118210 3 O py
Vector 33 Occ=2.000000D+00 E=-2.699349D-01
MO Center= -1.7D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.251466 3 O py 66 0.250069 3 O py
67 0.201152 3 O pz 71 0.202073 3 O pz
62 0.172817 3 O py 63 0.139003 3 O pz
161 0.130359 6 C py 133 0.122239 5 C pz
120 -0.112501 4 Si dxy 165 0.107756 6 C py
Vector 34 Occ=0.000000D+00 E=-1.345929D-02
MO Center= 9.8D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.240182 4 Si s 14 1.480580 1 C s
285 -1.084489 15 H s 305 -1.088821 17 H s
265 -0.945084 13 H s 295 -0.941135 16 H s
345 -0.921685 21 H s 110 0.889297 4 Si px
275 -0.799309 14 H s 315 -0.791658 18 H s
Vector 35 Occ=0.000000D+00 E= 2.994671D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.799392 1 C s 109 -4.143468 4 Si s
215 -1.406593 8 H s 345 1.372441 21 H s
110 -1.218604 4 Si px 305 1.122613 17 H s
285 1.115843 15 H s 196 -0.971908 7 C s
245 -0.923163 11 H s 255 -0.923112 12 H s
Vector 36 Occ=0.000000D+00 E= 9.289864D-03
MO Center= 6.6D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.851161 6 C s 138 2.808521 5 C s
275 -1.643992 14 H s 315 1.634525 18 H s
295 0.981037 16 H s 305 0.979662 17 H s
285 -0.971422 15 H s 265 -0.952945 13 H s
111 0.925406 4 Si py 245 0.803152 11 H s
Vector 37 Occ=0.000000D+00 E= 9.805636D-03
MO Center= -4.7D-01, 1.9D-01, -2.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.563506 1 C s 43 -2.286035 2 C s
196 2.092531 7 C s 325 -1.458872 19 H s
335 -1.459178 20 H s 265 1.297266 13 H s
295 1.268598 16 H s 138 -1.222778 5 C s
112 -1.150187 4 Si pz 225 -1.153285 9 H s
Vector 38 Occ=0.000000D+00 E= 2.696931D-02
MO Center= 8.1D-01, 1.6D-01, -1.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.755653 1 C s 43 -4.668534 2 C s
109 4.631788 4 Si s 196 -4.157528 7 C s
285 -2.435159 15 H s 305 -2.419668 17 H s
245 1.247047 11 H s 255 1.253241 12 H s
325 1.192361 19 H s 335 1.184590 20 H s
Vector 39 Occ=0.000000D+00 E= 3.027430D-02
MO Center= 6.5D-03, 1.3D-01, -1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.790550 21 H s 215 2.308420 8 H s
109 2.230866 4 Si s 112 2.215482 4 Si pz
275 -2.068074 14 H s 315 -2.051469 18 H s
196 -1.851836 7 C s 111 -1.792730 4 Si py
44 -1.430875 2 C px 14 -1.391218 1 C s
Vector 40 Occ=0.000000D+00 E= 3.486481D-02
MO Center= -2.7D-01, -3.4D-01, 4.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.606782 6 C s 138 3.539724 5 C s
245 -2.434114 11 H s 255 2.445296 12 H s
305 2.199365 17 H s 285 -2.182858 15 H s
225 -1.707775 9 H s 235 1.667059 10 H s
265 -1.270433 13 H s 295 1.244756 16 H s
Vector 41 Occ=0.000000D+00 E= 3.847940D-02
MO Center= 2.3D-01, 3.7D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.797518 19 H s 335 -2.792335 20 H s
138 2.562486 5 C s 167 -2.438367 6 C s
315 -1.897050 18 H s 275 1.843253 14 H s
255 -1.784697 12 H s 245 1.759004 11 H s
111 -1.704374 4 Si py 295 1.414639 16 H s
Vector 42 Occ=0.000000D+00 E= 4.124131D-02
MO Center= 1.9D-02, -5.0D-01, 6.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.856477 1 C s 43 -6.966958 2 C s
44 2.644433 2 C px 265 -2.624608 13 H s
295 -2.557677 16 H s 275 2.150365 14 H s
315 2.118880 18 H s 245 1.824506 11 H s
255 1.793189 12 H s 15 1.764224 1 C px
Vector 43 Occ=0.000000D+00 E= 4.976460D-02
MO Center= -1.4D+00, -4.8D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.200456 4 Si s 43 -8.012510 2 C s
215 -3.610542 8 H s 14 3.506593 1 C s
196 -3.253535 7 C s 275 -2.433334 14 H s
315 -2.370339 18 H s 255 1.434718 12 H s
245 1.380650 11 H s 225 1.228819 9 H s
Vector 44 Occ=0.000000D+00 E= 5.942310D-02
MO Center= 5.2D-01, 5.5D-01, -6.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.833222 4 Si s 43 -6.017755 2 C s
345 -4.336487 21 H s 14 3.607203 1 C s
167 -2.969481 6 C s 138 -2.951518 5 C s
295 -2.125716 16 H s 215 2.075836 8 H s
265 -2.062855 13 H s 112 2.032274 4 Si pz
Vector 45 Occ=0.000000D+00 E= 6.292801D-02
MO Center= 2.9D-01, -6.1D-02, 6.0D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.889332 17 H s 285 3.833523 15 H s
225 -2.366540 9 H s 235 2.353366 10 H s
275 -1.802374 14 H s 315 1.804820 18 H s
295 1.623606 16 H s 265 -1.607411 13 H s
168 1.366563 6 C px 139 -1.350274 5 C px
Vector 46 Occ=0.000000D+00 E= 7.096963D-02
MO Center= 1.5D-01, 6.0D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.823300 20 H s 325 -3.785209 19 H s
315 -3.633469 18 H s 275 3.615249 14 H s
255 -2.213330 12 H s 245 2.188754 11 H s
138 -2.003680 5 C s 167 1.855494 6 C s
265 -1.698268 13 H s 295 1.677866 16 H s
Vector 47 Occ=0.000000D+00 E= 7.194939D-02
MO Center= 1.5D-01, -1.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.928606 4 Si s 43 2.988829 2 C s
72 -2.738126 3 O s 285 -2.524082 15 H s
305 -2.492414 17 H s 106 -1.581463 4 Si px
14 -1.430063 1 C s 215 1.341087 8 H s
168 1.259991 6 C px 139 1.243550 5 C px
Vector 48 Occ=0.000000D+00 E= 7.371570D-02
MO Center= 1.7D+00, 2.2D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.057856 4 Si s 138 -7.571083 5 C s
167 -7.345378 6 C s 110 6.344169 4 Si px
196 -4.173221 7 C s 285 -3.462200 15 H s
305 -3.384231 17 H s 14 -2.805004 1 C s
345 -2.421813 21 H s 169 -2.166664 6 C py
Vector 49 Occ=0.000000D+00 E= 7.616087D-02
MO Center= -4.4D-01, -7.7D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.660818 11 H s 255 -4.639356 12 H s
265 4.509803 13 H s 295 -4.360231 16 H s
225 -3.022602 9 H s 235 3.019836 10 H s
167 2.657947 6 C s 45 2.280433 2 C py
138 -2.016315 5 C s 16 -1.764021 1 C py
Vector 50 Occ=0.000000D+00 E= 8.249727D-02
MO Center= -3.0D-01, -2.0D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.654900 4 Si s 110 5.102221 4 Si px
43 4.307343 2 C s 14 -3.479703 1 C s
345 -3.063291 21 H s 196 -2.921517 7 C s
46 -2.483822 2 C pz 138 -2.428874 5 C s
167 -2.335211 6 C s 45 1.993517 2 C py
Vector 51 Occ=0.000000D+00 E= 9.227792D-02
MO Center= 7.1D-02, 2.2D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.152716 4 Si pz 111 -9.782577 4 Si py
109 8.574776 4 Si s 14 -7.316469 1 C s
196 3.991639 7 C s 167 -3.955991 6 C s
335 3.924287 20 H s 138 -3.903021 5 C s
325 3.905786 19 H s 265 -3.884886 13 H s
Vector 52 Occ=0.000000D+00 E= 9.628840D-02
MO Center= 5.2D-01, -3.4D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.672588 2 C s 110 6.229768 4 Si px
112 -4.429366 4 Si pz 109 3.950435 4 Si s
14 -3.151701 1 C s 345 -3.120801 21 H s
315 -2.516780 18 H s 111 1.980490 4 Si py
169 -1.916262 6 C py 15 -1.901379 1 C px
Vector 53 Occ=0.000000D+00 E= 9.654992D-02
MO Center= -6.6D-02, 2.3D-02, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.223635 4 Si py 112 4.365350 4 Si pz
275 -3.427535 14 H s 315 2.776378 18 H s
295 2.107329 16 H s 265 -1.870587 13 H s
325 -1.793665 19 H s 335 1.674273 20 H s
43 1.455231 2 C s 225 1.118878 9 H s
Vector 54 Occ=0.000000D+00 E= 1.010380D-01
MO Center= 8.5D-01, 4.8D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.052415 4 Si s 112 4.327136 4 Si pz
138 -4.196439 5 C s 167 -3.912993 6 C s
196 -3.842631 7 C s 43 -3.118645 2 C s
110 3.098629 4 Si px 265 -2.963753 13 H s
141 2.943485 5 C pz 111 -2.897997 4 Si py
Vector 55 Occ=0.000000D+00 E= 1.036565D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.395528 6 C s 138 5.147875 5 C s
111 -2.856554 4 Si py 295 -2.464432 16 H s
169 -2.428590 6 C py 285 -2.386742 15 H s
112 -2.282987 4 Si pz 141 -2.227000 5 C pz
305 2.212845 17 H s 265 2.182458 13 H s
Vector 56 Occ=0.000000D+00 E= 1.120622D-01
MO Center= -4.7D-01, -3.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.496061 1 C s 109 13.094600 4 Si s
43 -7.742719 2 C s 15 3.074519 1 C px
44 2.934164 2 C px 245 -2.606400 11 H s
255 -2.514668 12 H s 112 2.286367 4 Si pz
315 -2.057507 18 H s 275 -2.041287 14 H s
Vector 57 Occ=0.000000D+00 E= 1.210643D-01
MO Center= -1.8D+00, -2.1D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.849616 4 Si s 14 -9.869199 1 C s
44 -8.333061 2 C px 43 7.989838 2 C s
15 -5.583478 1 C px 225 -2.909663 9 H s
17 -2.676461 1 C pz 235 -2.678863 10 H s
345 -2.459176 21 H s 295 -2.274517 16 H s
Vector 58 Occ=0.000000D+00 E= 1.232286D-01
MO Center= -7.4D-01, -4.7D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.003417 4 Si py 235 -3.649933 10 H s
16 3.380460 1 C py 112 3.362499 4 Si pz
225 3.377841 9 H s 305 2.914746 17 H s
285 -2.746140 15 H s 17 2.437157 1 C pz
45 -2.423369 2 C py 168 -2.295565 6 C px
Vector 59 Occ=0.000000D+00 E= 1.277617D-01
MO Center= 5.8D-02, -1.1D-01, 1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.792008 4 Si s 43 -11.726206 2 C s
110 4.912367 4 Si px 345 -4.240378 21 H s
285 -4.109929 15 H s 305 -4.062438 17 H s
167 -3.758821 6 C s 138 -3.733351 5 C s
255 3.376640 12 H s 245 3.330891 11 H s
Vector 60 Occ=0.000000D+00 E= 1.355965D-01
MO Center= -9.5D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.658953 1 C s 196 -5.693303 7 C s
265 3.131822 13 H s 215 -3.109157 8 H s
295 3.080803 16 H s 255 2.885058 12 H s
245 2.867181 11 H s 110 2.428710 4 Si px
285 -2.384522 15 H s 305 -2.335371 17 H s
Vector 61 Occ=0.000000D+00 E= 1.411705D-01
MO Center= 4.3D-01, -5.8D-01, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.049206 5 C s 167 -10.875189 6 C s
111 -5.286238 4 Si py 112 -4.524905 4 Si pz
245 2.981974 11 H s 255 -2.976567 12 H s
295 2.906885 16 H s 265 -2.859613 13 H s
335 -1.913318 20 H s 325 1.872964 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466106D-01
MO Center= -2.4D-01, 5.0D-01, -4.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.260569 5 C s 167 -5.796943 6 C s
325 5.188666 19 H s 335 -4.889706 20 H s
112 -4.492988 4 Si pz 111 -3.954921 4 Si py
235 3.279876 10 H s 275 3.268779 14 H s
225 -3.221976 9 H s 245 -3.179470 11 H s
Vector 63 Occ=0.000000D+00 E= 1.467427D-01
MO Center= -8.5D-01, -2.8D-01, 2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.894457 1 C s 43 -10.283972 2 C s
44 9.382219 2 C px 109 8.513537 4 Si s
138 -7.038870 5 C s 167 -6.670755 6 C s
110 5.572235 4 Si px 315 4.620167 18 H s
215 -4.361322 8 H s 275 4.376632 14 H s
Vector 64 Occ=0.000000D+00 E= 1.483297D-01
MO Center= 1.2D+00, 4.9D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.989331 2 C s 196 -14.613564 7 C s
14 -8.284495 1 C s 112 -7.908020 4 Si pz
111 7.144662 4 Si py 110 5.833648 4 Si px
167 4.854843 6 C s 138 3.992137 5 C s
305 -3.181418 17 H s 335 3.161152 20 H s
Vector 65 Occ=0.000000D+00 E= 1.536539D-01
MO Center= -9.7D-01, 2.9D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.185422 1 C s 43 -10.996713 2 C s
109 7.025438 4 Si s 110 5.081739 4 Si px
44 4.382106 2 C px 15 4.209235 1 C px
167 -4.179950 6 C s 138 -4.114295 5 C s
215 3.898604 8 H s 196 -3.690334 7 C s
Vector 66 Occ=0.000000D+00 E= 1.579091D-01
MO Center= 8.0D-01, -4.3D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.965092 2 C s 14 -12.018517 1 C s
112 -9.313631 4 Si pz 111 8.570491 4 Si py
345 -6.093435 21 H s 295 5.856212 16 H s
265 5.814395 13 H s 110 5.076885 4 Si px
245 -4.804852 11 H s 196 -4.647054 7 C s
Vector 67 Occ=0.000000D+00 E= 1.584987D-01
MO Center= 8.2D-01, -1.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.606835 14 H s 315 -6.374537 18 H s
255 -6.224019 12 H s 112 -5.671770 4 Si pz
245 5.353032 11 H s 140 -4.520264 5 C py
111 -4.426525 4 Si py 170 -3.741320 6 C pz
305 -3.279737 17 H s 285 3.201785 15 H s
Vector 68 Occ=0.000000D+00 E= 1.667418D-01
MO Center= 6.9D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.914078 5 C s 167 -10.794832 6 C s
169 -4.879872 6 C py 141 -4.266237 5 C pz
45 -3.762452 2 C py 140 -3.638541 5 C py
315 -3.154407 18 H s 46 -3.037013 2 C pz
275 2.998451 14 H s 170 -2.781466 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.704130D-01
MO Center= -1.2D+00, -1.3D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -22.033021 4 Si s 43 20.547666 2 C s
196 13.205778 7 C s 14 -12.808598 1 C s
345 4.804666 21 H s 275 4.159342 14 H s
197 -3.862703 7 C px 315 3.754065 18 H s
215 3.452588 8 H s 112 3.184062 4 Si pz
Vector 70 Occ=0.000000D+00 E= 1.721013D-01
MO Center= 8.3D-01, 2.2D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 54.201605 4 Si s 138 -15.652640 5 C s
14 -14.209504 1 C s 167 -13.848294 6 C s
196 -13.352180 7 C s 112 11.706290 4 Si pz
111 -9.328855 4 Si py 140 6.860795 5 C py
44 -6.681484 2 C px 305 -5.289634 17 H s
Vector 71 Occ=0.000000D+00 E= 1.727162D-01
MO Center= 1.0D+00, -2.8D-01, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.790373 4 Si s 167 -7.616315 6 C s
170 -6.249403 6 C pz 295 6.122066 16 H s
265 -5.590862 13 H s 315 -5.316159 18 H s
198 5.142309 7 C py 325 -4.988413 19 H s
335 4.660725 20 H s 196 -4.411800 7 C s
Vector 72 Occ=0.000000D+00 E= 1.815110D-01
MO Center= 1.2D+00, 8.0D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.732714 4 Si s 112 17.325820 4 Si pz
111 -14.348259 4 Si py 167 -14.408727 6 C s
138 -13.883037 5 C s 14 -13.046664 1 C s
196 10.741314 7 C s 44 -8.392968 2 C px
325 5.966127 19 H s 43 5.902463 2 C s
Vector 73 Occ=0.000000D+00 E= 1.840858D-01
MO Center= 2.5D-01, 2.6D-01, -4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.237180 4 Si px 197 -5.153759 7 C px
109 -4.800088 4 Si s 106 -3.795839 4 Si px
168 -3.761987 6 C px 138 3.665973 5 C s
139 -3.187558 5 C px 167 3.106159 6 C s
44 -2.863088 2 C px 43 2.833781 2 C s
Vector 74 Occ=0.000000D+00 E= 1.842261D-01
MO Center= 3.7D-01, -2.0D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.931576 17 H s 285 6.571076 15 H s
139 -4.241269 5 C px 265 -4.242767 13 H s
168 3.923906 6 C px 245 -3.762184 11 H s
138 -3.735601 5 C s 295 3.688383 16 H s
45 -3.557971 2 C py 255 3.355501 12 H s
Vector 75 Occ=0.000000D+00 E= 1.864966D-01
MO Center= 4.8D-01, -1.1D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.591797 4 Si s 138 -25.105836 5 C s
167 -25.162415 6 C s 43 -16.551403 2 C s
112 11.492545 4 Si pz 111 -9.306281 4 Si py
169 -8.556119 6 C py 141 7.963985 5 C pz
110 7.336813 4 Si px 295 -6.098598 16 H s
Vector 76 Occ=0.000000D+00 E= 1.918753D-01
MO Center= -2.5D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.825248 5 C s 167 -7.238209 6 C s
335 -5.572606 20 H s 325 5.304982 19 H s
245 2.947232 11 H s 255 -2.799523 12 H s
315 2.785965 18 H s 198 -2.722463 7 C py
275 -2.679738 14 H s 45 2.633855 2 C py
Vector 77 Occ=0.000000D+00 E= 1.970917D-01
MO Center= 6.8D-01, -6.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.291933 16 H s 265 6.089251 13 H s
245 4.653406 11 H s 255 -4.619252 12 H s
111 -4.583241 4 Si py 138 -3.750080 5 C s
112 -3.254879 4 Si pz 167 2.940395 6 C s
45 2.777430 2 C py 170 2.590921 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.034149D-01
MO Center= -6.6D-02, -9.0D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.898233 1 C s 109 -30.563777 4 Si s
43 -20.067243 2 C s 112 -19.459848 4 Si pz
167 18.895400 6 C s 138 18.396469 5 C s
111 15.816853 4 Si py 44 15.322105 2 C px
196 -12.287592 7 C s 15 7.409310 1 C px
Vector 79 Occ=0.000000D+00 E= 2.093353D-01
MO Center= -1.5D+00, -2.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.324050 11 H s 255 -5.288703 12 H s
45 3.927479 2 C py 225 -3.660224 9 H s
235 3.674405 10 H s 46 3.164618 2 C pz
295 -2.669254 16 H s 265 2.600352 13 H s
16 -2.087921 1 C py 111 -1.812190 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144563D-01
MO Center= 7.1D-02, -2.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 29.206912 4 Si pz 196 24.533048 7 C s
109 24.333229 4 Si s 111 -24.077031 4 Si py
14 -16.071329 1 C s 44 -15.453158 2 C px
167 -15.014406 6 C s 138 -14.790789 5 C s
43 -7.749910 2 C s 265 -6.782825 13 H s
Vector 81 Occ=0.000000D+00 E= 2.252012D-01
MO Center= 6.1D-01, -3.8D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.956882 4 Si py 274 -2.772428 14 H s
314 2.746848 18 H s 275 -2.655924 14 H s
315 2.605477 18 H s 140 2.536142 5 C py
112 2.510628 4 Si pz 225 2.509134 9 H s
235 -2.502650 10 H s 170 2.428581 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.385050D-01
MO Center= -1.4D-01, -1.2D-02, 3.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.476870 4 Si s 14 -23.836046 1 C s
43 20.931266 2 C s 44 -8.161838 2 C px
15 -7.925175 1 C px 196 -7.449510 7 C s
110 6.331571 4 Si px 72 -5.547810 3 O s
345 -4.746123 21 H s 112 -4.609198 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.429206D-01
MO Center= -1.1D+00, -4.9D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.906511 2 C s 14 -14.803322 1 C s
112 -8.282147 4 Si pz 109 -7.620020 4 Si s
111 7.630988 4 Si py 196 -6.765627 7 C s
167 5.296906 6 C s 110 5.151281 4 Si px
138 4.782291 5 C s 15 -4.433614 1 C px
Vector 84 Occ=0.000000D+00 E= 2.444176D-01
MO Center= 2.8D-01, -2.1D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.613927 4 Si s 43 -26.079407 2 C s
14 21.609128 1 C s 167 -13.629581 6 C s
138 -13.492817 5 C s 196 -8.635751 7 C s
110 8.484642 4 Si px 44 6.862922 2 C px
15 6.097405 1 C px 169 -5.817138 6 C py
Vector 85 Occ=0.000000D+00 E= 2.469779D-01
MO Center= -2.3D-01, 4.4D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.004639 4 Si py 112 10.450901 4 Si pz
138 -5.822390 5 C s 45 -5.064041 2 C py
167 4.744747 6 C s 275 -4.421805 14 H s
315 4.268260 18 H s 46 -4.026240 2 C pz
141 3.959726 5 C pz 325 -3.837939 19 H s
Vector 86 Occ=0.000000D+00 E= 2.722035D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 43.397247 4 Si s 14 -18.128868 1 C s
44 -15.415918 2 C px 167 -10.372795 6 C s
138 -10.284582 5 C s 112 5.255249 4 Si pz
72 5.148639 3 O s 15 -5.074303 1 C px
43 4.718585 2 C s 110 -4.264248 4 Si px
Vector 87 Occ=0.000000D+00 E= 2.941278D-01
MO Center= -2.3D+00, -2.8D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.808343 1 C s 43 -20.483649 2 C s
109 16.304496 4 Si s 167 -7.477046 6 C s
10 7.336679 1 C s 138 -7.283729 5 C s
196 6.866880 7 C s 112 6.251387 4 Si pz
111 -5.048404 4 Si py 214 -4.350714 8 H s
Vector 88 Occ=0.000000D+00 E= 3.037408D-01
MO Center= -6.5D-01, -9.1D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.224469 2 C s 14 -15.404881 1 C s
109 -14.912383 4 Si s 39 9.803082 2 C s
196 7.812206 7 C s 72 -4.197182 3 O s
75 -3.298390 3 O pz 10 -3.214851 1 C s
244 -3.223437 11 H s 245 -3.202312 11 H s
Vector 89 Occ=0.000000D+00 E= 3.138618D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.801479 5 C s 167 -26.690481 6 C s
169 -7.794968 6 C py 141 -7.093747 5 C pz
111 -5.435605 4 Si py 284 -4.648753 15 H s
304 4.610184 17 H s 112 -4.407876 4 Si pz
107 -4.332311 4 Si py 140 -3.938346 5 C py
Vector 90 Occ=0.000000D+00 E= 3.215455D-01
MO Center= 1.7D-01, 1.5D-02, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.319014 4 Si s 14 -14.295495 1 C s
196 -12.045200 7 C s 44 -9.325874 2 C px
167 -5.410250 6 C s 72 -5.224548 3 O s
112 4.710261 4 Si pz 111 -4.299737 4 Si py
138 -3.811980 5 C s 93 3.655932 4 Si s
Vector 91 Occ=0.000000D+00 E= 3.291778D-01
MO Center= -3.1D-01, 1.9D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.082987 11 H s 255 -2.949969 12 H s
45 2.924110 2 C py 74 -2.815537 3 O py
108 2.497165 4 Si pz 107 2.259842 4 Si py
46 2.200766 2 C pz 75 -2.210638 3 O pz
196 2.150598 7 C s 138 -2.129159 5 C s
Vector 92 Occ=0.000000D+00 E= 3.330770D-01
MO Center= 1.0D+00, 7.1D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.754978 7 C s 138 -25.148247 5 C s
167 -24.974734 6 C s 14 -21.162608 1 C s
112 19.082890 4 Si pz 109 17.552938 4 Si s
111 -15.595781 4 Si py 44 -10.303476 2 C px
199 9.922668 7 C pz 198 -7.897064 7 C py
Vector 93 Occ=0.000000D+00 E= 3.513339D-01
MO Center= -5.8D-01, 4.1D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.388371 2 C s 196 -15.298495 7 C s
112 -6.854114 4 Si pz 14 6.631111 1 C s
109 -6.637461 4 Si s 111 5.533395 4 Si py
44 4.880450 2 C px 73 3.845826 3 O px
192 -3.701300 7 C s 110 3.517170 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.587992D-01
MO Center= 4.1D-01, -9.5D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.205145 5 C s 167 13.034848 6 C s
14 -9.983056 1 C s 109 -10.025673 4 Si s
93 -9.857524 4 Si s 196 7.903260 7 C s
43 4.724807 2 C s 44 -4.610572 2 C px
192 3.846878 7 C s 274 -3.730512 14 H s
Vector 95 Occ=0.000000D+00 E= 3.644359D-01
MO Center= 7.5D-01, 4.5D-03, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.422910 6 C s 138 12.921082 5 C s
111 -3.664229 4 Si py 112 -3.024227 4 Si pz
335 -3.037383 20 H s 325 3.017769 19 H s
107 2.945563 4 Si py 294 2.679719 16 H s
295 2.650356 16 H s 265 -2.629144 13 H s
Vector 96 Occ=0.000000D+00 E= 3.755787D-01
MO Center= 9.4D-01, -1.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.457344 4 Si s 138 -18.979302 5 C s
167 -18.618888 6 C s 43 -15.459417 2 C s
14 -10.862533 1 C s 112 10.528885 4 Si pz
72 9.112905 3 O s 111 -8.566444 4 Si py
44 -8.350789 2 C px 106 7.325127 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.850342D-01
MO Center= -8.4D-02, 2.1D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.508065 2 C s 109 -10.914496 4 Si s
72 -6.026610 3 O s 14 -5.193994 1 C s
196 3.856904 7 C s 108 -3.115575 4 Si pz
106 3.046118 4 Si px 107 2.690572 4 Si py
112 -2.357861 4 Si pz 46 -2.197838 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.971671D-01
MO Center= 2.4D-02, -4.1D-02, 4.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.882570 5 C s 167 -7.534043 6 C s
107 -3.817889 4 Si py 45 -3.463048 2 C py
108 -3.176350 4 Si pz 111 -3.014800 4 Si py
46 -2.783026 2 C pz 169 -2.704633 6 C py
112 -2.566337 4 Si pz 141 -2.478628 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.063776D-01
MO Center= -9.3D-01, 1.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.588183 5 C s 167 13.639231 6 C s
196 -13.514826 7 C s 109 -9.129736 4 Si s
73 -5.557319 3 O px 112 -5.403139 4 Si pz
110 -4.840968 4 Si px 111 4.384206 4 Si py
43 -3.621838 2 C s 344 3.402226 21 H s
Vector 100 Occ=0.000000D+00 E= 4.313274D-01
MO Center= -6.9D-01, -3.5D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.952381 2 C s 14 20.689350 1 C s
93 -12.923231 4 Si s 72 9.442515 3 O s
109 -7.533651 4 Si s 110 -7.531966 4 Si px
196 6.187926 7 C s 10 5.983384 1 C s
106 5.272960 4 Si px 44 5.218100 2 C px
Vector 101 Occ=0.000000D+00 E= 4.413069D-01
MO Center= 1.0D+00, 2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.622066 4 Si s 109 18.361842 4 Si s
72 -11.287887 3 O s 110 8.065772 4 Si px
43 -7.912646 2 C s 14 7.664337 1 C s
106 -7.318770 4 Si px 73 -6.325387 3 O px
167 -4.527833 6 C s 138 -4.438884 5 C s
Vector 102 Occ=0.000000D+00 E= 4.462197D-01
MO Center= -1.5D+00, -3.2D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.142033 6 C s 138 5.961527 5 C s
134 -4.652003 5 C s 163 4.574189 6 C s
107 2.682547 4 Si py 295 2.638908 16 H s
265 -2.574842 13 H s 111 -2.547458 4 Si py
255 2.542190 12 H s 245 -2.492883 11 H s
Vector 103 Occ=0.000000D+00 E= 4.512860D-01
MO Center= -1.1D+00, 1.0D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.859229 7 C s 43 -12.559751 2 C s
109 10.869644 4 Si s 112 9.767161 4 Si pz
111 -8.140828 4 Si py 167 -7.946276 6 C s
138 -7.790661 5 C s 39 -6.629713 2 C s
72 6.638171 3 O s 14 5.446250 1 C s
Vector 104 Occ=0.000000D+00 E= 4.662291D-01
MO Center= 1.7D-01, 8.0D-02, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.658093 4 Si py 134 4.642280 5 C s
163 -4.581481 6 C s 112 4.071569 4 Si pz
245 -3.564921 11 H s 255 3.553463 12 H s
45 -3.394822 2 C py 138 -3.221015 5 C s
167 3.016573 6 C s 46 -2.678781 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.021811D-01
MO Center= -4.1D-01, -2.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.616904 4 Si py 112 2.359757 4 Si pz
325 -1.789401 19 H s 335 1.747868 20 H s
305 1.727033 17 H s 285 -1.688907 15 H s
244 -1.670792 11 H s 254 1.669270 12 H s
168 -1.613361 6 C px 139 1.592934 5 C px
Vector 106 Occ=0.000000D+00 E= 5.062888D-01
MO Center= 1.3D+00, 2.7D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.217143 1 C s 109 -9.007064 4 Si s
196 -8.581657 7 C s 43 -8.242231 2 C s
138 7.223223 5 C s 167 7.089746 6 C s
112 -6.035777 4 Si pz 44 5.725889 2 C px
111 5.030048 4 Si py 140 -2.958991 5 C py
Vector 107 Occ=0.000000D+00 E= 5.127552D-01
MO Center= 4.6D-01, 3.0D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.233947 2 C s 43 3.633129 2 C s
14 -3.586051 1 C s 109 3.393781 4 Si s
10 -3.307772 1 C s 72 -3.147727 3 O s
112 2.581343 4 Si pz 197 2.562806 7 C px
335 2.395428 20 H s 315 -2.300339 18 H s
Vector 108 Occ=0.000000D+00 E= 5.157797D-01
MO Center= 1.0D+00, -1.7D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.608092 4 Si s 10 6.131215 1 C s
167 5.427916 6 C s 192 -4.010161 7 C s
72 -3.975295 3 O s 14 3.483580 1 C s
134 -3.232293 5 C s 39 -3.212114 2 C s
140 -2.781481 5 C py 170 -2.711393 6 C pz
Vector 109 Occ=0.000000D+00 E= 5.159144D-01
MO Center= 5.0D-01, 3.1D-03, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.618910 4 Si s 10 9.585198 1 C s
138 7.317270 5 C s 192 -6.864097 7 C s
72 -6.756145 3 O s 167 5.334887 6 C s
14 4.850653 1 C s 39 -4.715217 2 C s
196 -4.379220 7 C s 163 -4.097957 6 C s
Vector 110 Occ=0.000000D+00 E= 5.231987D-01
MO Center= 7.8D-01, 4.6D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.289118 4 Si s 112 10.227512 4 Si pz
14 -9.974868 1 C s 111 -8.690397 4 Si py
138 -5.610979 5 C s 163 5.565152 6 C s
134 5.066052 5 C s 93 -4.734803 4 Si s
44 -4.577971 2 C px 167 -3.811777 6 C s
Vector 111 Occ=0.000000D+00 E= 5.236156D-01
MO Center= 1.1D+00, -1.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 9.505184 6 C s 138 -8.445721 5 C s
107 4.967595 4 Si py 108 4.714050 4 Si pz
134 -3.771620 5 C s 112 -3.537483 4 Si pz
275 2.969625 14 H s 315 -2.856034 18 H s
137 2.654827 5 C pz 163 2.601764 6 C s
Vector 112 Occ=0.000000D+00 E= 5.344134D-01
MO Center= 4.1D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.394896 6 C s 134 7.230460 5 C s
138 4.302599 5 C s 167 -4.161746 6 C s
305 3.962814 17 H s 285 -3.836433 15 H s
107 -2.977174 4 Si py 168 -2.879129 6 C px
139 2.812751 5 C px 111 2.439817 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.399453D-01
MO Center= -1.3D+00, -1.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.257906 1 C s 43 -12.655967 2 C s
109 -11.400544 4 Si s 10 6.605596 1 C s
44 6.357180 2 C px 72 5.525690 3 O s
93 -4.256957 4 Si s 112 -4.207754 4 Si pz
39 -3.483437 2 C s 111 3.379124 4 Si py
Vector 114 Occ=0.000000D+00 E= 5.455887D-01
MO Center= 4.3D-01, -8.6D-02, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.879682 6 C s 138 3.644814 5 C s
134 -2.708625 5 C s 163 2.690781 6 C s
111 -2.660584 4 Si py 274 2.296263 14 H s
314 -2.305946 18 H s 325 2.069222 19 H s
335 -2.029425 20 H s 112 -1.826860 4 Si pz
Vector 115 Occ=0.000000D+00 E= 5.534517D-01
MO Center= -1.3D+00, -4.5D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.624850 4 Si s 14 -9.575900 1 C s
39 -7.443657 2 C s 192 -7.170773 7 C s
112 7.029951 4 Si pz 93 6.373450 4 Si s
111 -5.644419 4 Si py 196 5.530596 7 C s
44 -5.228656 2 C px 138 -4.959252 5 C s
Vector 116 Occ=0.000000D+00 E= 5.616359D-01
MO Center= -1.4D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.691252 4 Si s 192 -8.341955 7 C s
39 -7.345435 2 C s 10 7.061403 1 C s
14 -4.424126 1 C s 167 -3.667898 6 C s
138 -3.611336 5 C s 112 3.253040 4 Si pz
163 -2.957253 6 C s 134 -2.836897 5 C s
Vector 117 Occ=0.000000D+00 E= 5.663751D-01
MO Center= 5.8D-01, 3.6D-02, -5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.794430 4 Si s 167 -8.670872 6 C s
138 -8.551016 5 C s 192 6.983644 7 C s
93 6.016774 4 Si s 14 -5.811361 1 C s
39 -5.700380 2 C s 44 -4.297495 2 C px
15 -3.046123 1 C px 110 2.723342 4 Si px
Vector 118 Occ=0.000000D+00 E= 5.700113D-01
MO Center= -7.5D-01, -5.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.514644 4 Si s 196 -9.653783 7 C s
192 7.519634 7 C s 93 -7.079982 4 Si s
134 6.890567 5 C s 163 5.934889 6 C s
112 -5.569955 4 Si pz 111 5.135808 4 Si py
14 5.008646 1 C s 39 -4.262221 2 C s
Vector 119 Occ=0.000000D+00 E= 5.710796D-01
MO Center= 8.1D-03, 2.3D-02, -7.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.097349 4 Si s 163 4.086118 6 C s
315 -3.052210 18 H s 275 2.815079 14 H s
112 -2.576584 4 Si pz 325 -2.358430 19 H s
198 2.251377 7 C py 255 -2.257670 12 H s
46 1.841271 2 C pz 235 1.823544 10 H s
Vector 120 Occ=0.000000D+00 E= 5.724983D-01
MO Center= -3.2D-01, -5.6D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.309616 16 H s 265 -2.289527 13 H s
235 -2.234364 10 H s 225 2.222371 9 H s
109 1.930521 4 Si s 170 -1.601675 6 C pz
315 -1.594516 18 H s 166 1.532830 6 C pz
12 -1.525088 1 C py 275 1.528745 14 H s
Vector 121 Occ=0.000000D+00 E= 5.817656D-01
MO Center= -9.6D-01, -2.1D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.521337 4 Si s 163 5.788719 6 C s
111 -5.384953 4 Si py 138 -4.982016 5 C s
93 -4.445976 4 Si s 192 3.731481 7 C s
10 3.005175 1 C s 295 -2.931821 16 H s
43 -2.726274 2 C s 169 -2.645743 6 C py
Vector 122 Occ=0.000000D+00 E= 5.827458D-01
MO Center= 1.6D-01, 1.2D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 32.755210 4 Si s 93 -12.836468 4 Si s
134 11.060664 5 C s 192 10.476487 7 C s
167 -10.125431 6 C s 163 9.470240 6 C s
138 -9.099562 5 C s 10 8.066208 1 C s
112 8.062456 4 Si pz 43 -7.772206 2 C s
Vector 123 Occ=0.000000D+00 E= 5.868169D-01
MO Center= -2.6D-01, -3.1D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.260495 1 C s 43 -8.697589 2 C s
196 -7.284112 7 C s 163 6.248687 6 C s
44 6.215932 2 C px 134 6.094652 5 C s
192 -5.098510 7 C s 10 3.969113 1 C s
39 -3.064296 2 C s 11 2.875025 1 C px
Vector 124 Occ=0.000000D+00 E= 5.938107D-01
MO Center= 4.0D-01, -2.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.373379 6 C s 138 5.099648 5 C s
134 3.505475 5 C s 163 -3.521996 6 C s
244 2.730958 11 H s 254 -2.698652 12 H s
304 2.658542 17 H s 295 2.578495 16 H s
265 -2.539130 13 H s 284 -2.521515 15 H s
Vector 125 Occ=0.000000D+00 E= 6.026983D-01
MO Center= 7.9D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.918261 2 C s 14 14.314152 1 C s
109 11.889410 4 Si s 196 -9.384442 7 C s
134 8.516803 5 C s 93 -8.364509 4 Si s
163 8.390238 6 C s 44 7.513930 2 C px
110 4.583737 4 Si px 112 -4.106920 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.155741D-01
MO Center= 7.8D-01, -3.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.892278 5 C s 163 -8.409199 6 C s
138 7.662547 5 C s 167 -6.718304 6 C s
284 -3.396228 15 H s 304 3.398283 17 H s
107 -3.236441 4 Si py 130 -2.999808 5 C s
108 -2.883451 4 Si pz 159 2.534491 6 C s
Vector 127 Occ=0.000000D+00 E= 6.168505D-01
MO Center= 4.3D-01, 2.9D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.639220 2 C s 163 -7.468050 6 C s
192 6.843588 7 C s 14 -6.354429 1 C s
39 6.084155 2 C s 196 6.087628 7 C s
167 -5.507582 6 C s 134 -4.928097 5 C s
109 -4.160898 4 Si s 314 3.694661 18 H s
Vector 128 Occ=0.000000D+00 E= 6.259701D-01
MO Center= -8.1D-02, 5.0D-01, -6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.817143 4 Si s 93 -12.128322 4 Si s
196 -10.313058 7 C s 72 7.890644 3 O s
39 -5.011362 2 C s 43 -3.952667 2 C s
73 3.749365 3 O px 163 3.311952 6 C s
134 3.201441 5 C s 199 -2.968064 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.503491D-01
MO Center= -2.8D-01, -3.7D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.144147 4 Si s 43 -21.328153 2 C s
167 -18.355916 6 C s 39 -17.114726 2 C s
138 -14.939304 5 C s 93 -14.321156 4 Si s
72 13.946487 3 O s 14 10.313588 1 C s
192 9.393124 7 C s 112 9.200435 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.519747D-01
MO Center= 4.5D-01, 2.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.548692 5 C s 167 -10.212258 6 C s
163 -7.368292 6 C s 134 6.592601 5 C s
109 -3.767060 4 Si s 274 -3.717188 14 H s
314 3.284311 18 H s 141 -3.160401 5 C pz
264 -3.062595 13 H s 294 2.648920 16 H s
Vector 131 Occ=0.000000D+00 E= 6.579553D-01
MO Center= -3.4D-01, -3.8D-02, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.843070 2 C s 109 -16.884246 4 Si s
196 -15.604704 7 C s 39 12.873075 2 C s
138 11.696069 5 C s 93 -10.187279 4 Si s
167 9.858763 6 C s 112 -9.026931 4 Si pz
10 8.468477 1 C s 111 7.118056 4 Si py
Vector 132 Occ=0.000000D+00 E= 6.698845D-01
MO Center= -8.9D-01, -1.5D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.401813 4 Si s 14 -9.570936 1 C s
138 -4.671827 5 C s 167 -4.602559 6 C s
196 -4.256293 7 C s 93 -2.693792 4 Si s
224 2.482243 9 H s 234 2.486706 10 H s
163 2.227402 6 C s 134 2.181183 5 C s
Vector 133 Occ=0.000000D+00 E= 6.855718D-01
MO Center= 9.3D-01, 9.5D-02, -7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.261130 5 C s 167 -8.626201 6 C s
134 3.506743 5 C s 163 -3.503828 6 C s
264 -2.851367 13 H s 141 -2.824337 5 C pz
169 -2.824362 6 C py 294 2.729048 16 H s
335 -2.131938 20 H s 325 2.120542 19 H s
Vector 134 Occ=0.000000D+00 E= 7.045233D-01
MO Center= 8.3D-01, 3.8D-01, -4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.354838 4 Si s 14 -14.540182 1 C s
167 -9.309245 6 C s 138 -9.173016 5 C s
196 9.150437 7 C s 44 -7.944733 2 C px
112 7.576048 4 Si pz 111 -6.218828 4 Si py
108 4.900364 4 Si pz 10 -4.520736 1 C s
Vector 135 Occ=0.000000D+00 E= 7.071480D-01
MO Center= 1.2D+00, -1.0D-02, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.858099 6 C s 138 -2.534502 5 C s
107 -2.278447 4 Si py 111 2.131100 4 Si py
108 -2.007659 4 Si pz 112 1.627595 4 Si pz
164 1.633730 6 C px 135 -1.551845 5 C px
109 -1.178128 4 Si s 294 -1.103927 16 H s
Vector 136 Occ=0.000000D+00 E= 7.142999D-01
MO Center= 9.7D-01, 2.5D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.593095 4 Si s 196 -15.181979 7 C s
138 -11.709226 5 C s 167 -11.554592 6 C s
43 5.057246 2 C s 93 -3.933592 4 Si s
334 3.939526 20 H s 324 3.889093 19 H s
110 3.662461 4 Si px 274 3.487884 14 H s
Vector 137 Occ=0.000000D+00 E= 7.326986D-01
MO Center= -1.5D+00, -4.1D-01, 4.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.367066 2 C s 39 -17.427377 2 C s
14 -16.522158 1 C s 10 11.555601 1 C s
196 4.595815 7 C s 72 4.507567 3 O s
35 4.208325 2 C s 15 -3.918083 1 C px
109 -3.721982 4 Si s 40 3.640276 2 C px
Vector 138 Occ=0.000000D+00 E= 7.490422D-01
MO Center= -2.5D-02, 2.2D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.349384 2 C s 109 -10.327188 4 Si s
196 -9.387206 7 C s 112 -7.969172 4 Si pz
14 -7.882175 1 C s 138 6.635125 5 C s
111 6.599166 4 Si py 167 6.542563 6 C s
192 4.120253 7 C s 110 3.589421 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.643816D-01
MO Center= 4.3D-01, -3.2D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.757703 6 C s 138 8.549052 5 C s
163 4.865427 6 C s 134 -4.810723 5 C s
159 -1.941388 6 C s 130 1.926670 5 C s
284 -1.917321 15 H s 304 1.916226 17 H s
314 1.512734 18 H s 274 -1.461111 14 H s
Vector 140 Occ=0.000000D+00 E= 7.766259D-01
MO Center= 6.9D-01, 2.9D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.378725 7 C s 72 -12.114855 3 O s
93 11.014892 4 Si s 109 -8.906936 4 Si s
10 -8.604384 1 C s 39 8.105171 2 C s
106 -6.273129 4 Si px 138 -6.269135 5 C s
43 5.150940 2 C s 110 5.047558 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.776021D-01
MO Center= 8.4D-01, -2.0D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 9.222834 6 C s 138 -8.056491 5 C s
111 3.716622 4 Si py 112 2.646102 4 Si pz
107 -1.851718 4 Si py 314 -1.849839 18 H s
304 -1.720989 17 H s 294 -1.609421 16 H s
274 1.541506 14 H s 264 1.467869 13 H s
Vector 142 Occ=0.000000D+00 E= 8.157677D-01
MO Center= -4.8D-01, 8.6D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.004764 4 Si s 167 11.182621 6 C s
14 10.385432 1 C s 196 -10.013972 7 C s
73 -9.803620 3 O px 138 9.543682 5 C s
109 -8.361600 4 Si s 72 -7.982166 3 O s
43 -7.927475 2 C s 10 -7.405052 1 C s
Vector 143 Occ=0.000000D+00 E= 8.201627D-01
MO Center= -1.3D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.146574 5 C s 167 -7.037764 6 C s
112 -2.466962 4 Si pz 264 -2.142434 13 H s
111 -1.923720 4 Si py 294 1.872801 16 H s
284 -1.643310 15 H s 93 1.633870 4 Si s
304 1.573509 17 H s 141 -1.552198 5 C pz
Vector 144 Occ=0.000000D+00 E= 8.568309D-01
MO Center= -8.2D-01, -1.1D-02, -7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.230614 2 C s 43 3.303454 2 C s
72 -2.968433 3 O s 107 -2.680924 4 Si py
138 2.488205 5 C s 14 -2.438878 1 C s
10 -1.722203 1 C s 35 -1.621978 2 C s
108 -1.579747 4 Si pz 74 1.545844 3 O py
Vector 145 Occ=0.000000D+00 E= 8.582323D-01
MO Center= 4.2D-01, 1.4D-01, -4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.242999 2 C s 43 13.269287 2 C s
72 -10.848251 3 O s 14 -9.741892 1 C s
35 -5.864954 2 C s 10 -5.468384 1 C s
75 -4.702107 3 O pz 74 3.601221 3 O py
53 -3.131171 2 C dxx 56 -3.032854 2 C dyy
Vector 146 Occ=0.000000D+00 E= 8.655368D-01
MO Center= 7.1D-01, -1.0D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.394031 6 C s 43 4.335384 2 C s
138 -3.744621 5 C s 196 3.574283 7 C s
112 3.365001 4 Si pz 10 3.255553 1 C s
111 -2.942538 4 Si py 108 -2.615573 4 Si pz
110 2.228839 4 Si px 14 -2.179055 1 C s
Vector 147 Occ=0.000000D+00 E= 8.689189D-01
MO Center= 4.9D-01, 9.0D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.277131 5 C s 112 -1.411840 4 Si pz
196 -1.107335 7 C s 108 0.836612 4 Si pz
109 -0.756392 4 Si s 39 0.718334 2 C s
10 -0.681275 1 C s 329 0.605718 19 H px
141 -0.568834 5 C pz 274 -0.567795 14 H s
Vector 148 Occ=0.000000D+00 E= 8.958329D-01
MO Center= 9.5D-01, -1.6D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.457142 5 C s 167 -2.318920 6 C s
111 -1.364073 4 Si py 112 -1.344366 4 Si pz
244 0.870942 11 H s 45 0.850338 2 C py
245 0.747480 11 H s 254 -0.707566 12 H s
141 -0.697971 5 C pz 335 -0.692256 20 H s
Vector 149 Occ=0.000000D+00 E= 9.004593D-01
MO Center= 4.5D-01, 1.1D-01, 1.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.504361 2 C s 72 -4.804631 3 O s
106 -3.452683 4 Si px 196 -3.194875 7 C s
14 -3.106212 1 C s 109 2.270061 4 Si s
110 1.999088 4 Si px 112 -1.980375 4 Si pz
75 -1.904944 3 O pz 111 1.898742 4 Si py
Vector 150 Occ=0.000000D+00 E= 9.224031D-01
MO Center= -5.9D-01, 4.7D-02, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.942023 4 Si py 108 3.364097 4 Si pz
134 -2.553754 5 C s 163 2.476316 6 C s
74 -1.613223 3 O py 45 1.414425 2 C py
75 -1.343108 3 O pz 138 -1.276556 5 C s
194 -1.241199 7 C py 167 1.197574 6 C s
Vector 151 Occ=0.000000D+00 E= 9.373014D-01
MO Center= 5.3D-01, -2.7D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.225175 2 C s 72 -9.973764 3 O s
109 -9.771190 4 Si s 93 8.078542 4 Si s
196 -6.382180 7 C s 138 5.396535 5 C s
167 5.416280 6 C s 192 -4.265883 7 C s
108 -3.795448 4 Si pz 44 3.660039 2 C px
Vector 152 Occ=0.000000D+00 E= 9.545206D-01
MO Center= -1.4D+00, -4.3D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.390683 2 C s 43 5.258778 2 C s
109 5.046405 4 Si s 93 4.687848 4 Si s
138 -4.626456 5 C s 14 -4.570426 1 C s
167 -4.499081 6 C s 72 -3.631004 3 O s
73 3.405763 3 O px 10 -3.367558 1 C s
Vector 153 Occ=0.000000D+00 E= 1.023481D+00
MO Center= -8.4D-01, -7.3D-02, 7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.557226 4 Si s 43 -10.133103 2 C s
93 6.559197 4 Si s 72 4.810081 3 O s
39 -4.693681 2 C s 167 -3.920239 6 C s
138 -3.894652 5 C s 196 -3.741724 7 C s
68 -3.428371 3 O s 44 -2.737238 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027153D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.649062 5 C s 163 -2.549425 6 C s
45 1.524503 2 C py 167 1.452609 6 C s
223 1.385832 9 H s 233 -1.380002 10 H s
138 -1.330529 5 C s 46 1.217677 2 C pz
12 1.109116 1 C py 243 -1.091956 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047652D+00
MO Center= -9.0D-01, -4.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.012614 6 C s 134 3.880619 5 C s
41 -3.012718 2 C py 107 -2.817215 4 Si py
42 -2.403658 2 C pz 108 -2.164359 4 Si pz
254 1.561801 12 H s 244 -1.526394 11 H s
74 1.433405 3 O py 12 1.272230 1 C py
Vector 156 Occ=0.000000D+00 E= 1.057858D+00
MO Center= 2.2D-01, -1.2D-02, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.731989 2 C s 72 -5.493414 3 O s
192 -5.180741 7 C s 43 4.133242 2 C s
109 -3.601219 4 Si s 134 3.232453 5 C s
163 3.208972 6 C s 108 -2.863484 4 Si pz
107 2.258408 4 Si py 106 -2.058135 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078002D+00
MO Center= 5.7D-01, -8.6D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.079723 5 C s 167 -2.933598 6 C s
107 -2.561282 4 Si py 163 -2.509465 6 C s
134 2.316792 5 C s 108 -2.114314 4 Si pz
273 -1.415722 14 H s 313 1.386230 18 H s
140 -1.362941 5 C py 12 -1.312118 1 C py
Vector 158 Occ=0.000000D+00 E= 1.088403D+00
MO Center= -1.0D+00, -7.3D-02, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.873221 4 Si s 93 4.930889 4 Si s
39 4.758249 2 C s 196 -4.016254 7 C s
68 -3.684397 3 O s 192 3.312243 7 C s
108 3.083165 4 Si pz 110 2.822675 4 Si px
107 -2.506844 4 Si py 112 -2.147723 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.097475D+00
MO Center= 7.0D-01, 1.8D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.869575 6 C pz 167 1.848570 6 C s
136 1.803155 5 C py 194 -1.739393 7 C py
138 -1.686289 5 C s 323 1.681791 19 H s
333 -1.641694 20 H s 325 -1.617643 19 H s
335 1.603059 20 H s 198 1.573773 7 C py
Vector 160 Occ=0.000000D+00 E= 1.102165D+00
MO Center= -2.2D-01, -2.0D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.770933 4 Si s 109 5.700716 4 Si s
196 -3.602078 7 C s 72 3.260283 3 O s
167 -2.974882 6 C s 138 -2.945612 5 C s
106 2.914840 4 Si px 122 -2.256905 4 Si dyy
124 -2.178516 4 Si dzz 68 2.080506 3 O s
Vector 161 Occ=0.000000D+00 E= 1.106781D+00
MO Center= 6.5D-01, -1.3D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.685829 1 C s 43 -7.508845 2 C s
109 5.791317 4 Si s 68 -3.414361 3 O s
72 2.976311 3 O s 44 2.915998 2 C px
138 -2.443281 5 C s 108 -2.332563 4 Si pz
167 -2.267756 6 C s 15 2.132062 1 C px
Vector 162 Occ=0.000000D+00 E= 1.113738D+00
MO Center= -3.7D-01, 1.1D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.790422 4 Si s 72 -4.910751 3 O s
110 4.678985 4 Si px 93 4.397191 4 Si s
196 -3.995259 7 C s 39 3.674534 2 C s
106 -2.904521 4 Si px 10 -2.489315 1 C s
43 2.176012 2 C s 134 2.107214 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119510D+00
MO Center= 1.1D+00, 6.0D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.124565 5 C s 163 -2.087547 6 C s
194 -1.478177 7 C py 195 -1.220871 7 C pz
130 -0.972110 5 C s 159 0.964663 6 C s
153 -0.807888 5 C dzz 167 0.803904 6 C s
182 0.796609 6 C dzz 107 -0.774162 4 Si py
Vector 164 Occ=0.000000D+00 E= 1.135453D+00
MO Center= -1.6D-01, 1.5D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.436604 4 Si s 93 5.655904 4 Si s
106 -3.281216 4 Si px 138 -3.004561 5 C s
167 -2.948987 6 C s 134 2.809871 5 C s
72 -2.787344 3 O s 43 -2.752938 2 C s
163 2.751911 6 C s 110 2.536835 4 Si px
Vector 165 Occ=0.000000D+00 E= 1.141551D+00
MO Center= -5.0D-01, -3.4D-01, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.762899 6 C px 135 -1.753611 5 C px
12 1.688189 1 C py 45 1.539583 2 C py
13 1.430756 1 C pz 46 1.251982 2 C pz
305 1.251801 17 H s 285 -1.191292 15 H s
168 -1.122976 6 C px 245 1.090685 11 H s
Vector 166 Occ=0.000000D+00 E= 1.150760D+00
MO Center= 2.0D-02, -1.9D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.041342 2 C s 72 -7.516068 3 O s
109 -5.411164 4 Si s 43 5.127996 2 C s
192 -4.728662 7 C s 35 -3.885906 2 C s
167 3.776543 6 C s 196 -3.764314 7 C s
138 3.696097 5 C s 40 3.323900 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162381D+00
MO Center= -1.3D+00, -4.9D-01, 5.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.337068 1 C py 138 1.983004 5 C s
167 -1.903224 6 C s 13 1.883780 1 C pz
104 1.378217 4 Si py 107 -1.252848 4 Si py
54 1.215343 2 C dxy 223 1.215890 9 H s
233 -1.219677 10 H s 105 1.151355 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.166610D+00
MO Center= 1.1D+00, 3.3D-01, -3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.991838 5 C s 163 -1.735469 6 C s
324 1.198602 19 H s 138 1.187783 5 C s
334 -1.176274 20 H s 107 -1.119878 4 Si py
41 1.067443 2 C py 137 -1.051435 5 C pz
165 -1.010974 6 C py 108 -1.005593 4 Si pz
Vector 169 Occ=0.000000D+00 E= 1.169403D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.275979 4 Si s 109 4.155548 4 Si s
68 3.177388 3 O s 43 3.066771 2 C s
10 2.960566 1 C s 72 -2.200938 3 O s
112 -1.803687 4 Si pz 39 -1.776394 2 C s
92 -1.558838 4 Si s 122 -1.485112 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.179197D+00
MO Center= -4.1D-01, -1.6D-02, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.889047 4 Si s 109 13.195998 4 Si s
14 -11.053790 1 C s 72 -10.951530 3 O s
43 6.229360 2 C s 68 5.951799 3 O s
73 -5.692778 3 O px 44 -4.979138 2 C px
39 -4.478701 2 C s 106 -4.386658 4 Si px
Vector 171 Occ=0.000000D+00 E= 1.190061D+00
MO Center= 9.6D-01, -2.8D-01, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.437278 5 C s 163 -5.342949 6 C s
111 2.876925 4 Si py 165 -2.648023 6 C py
137 -2.633017 5 C pz 112 2.399491 4 Si pz
104 -2.182804 4 Si py 105 -1.882775 4 Si pz
107 -1.686004 4 Si py 141 1.650393 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200609D+00
MO Center= 3.7D-01, 2.3D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.307085 3 O s 93 -8.635768 4 Si s
39 -8.219752 2 C s 196 4.080667 7 C s
43 -3.881787 2 C s 112 3.858768 4 Si pz
14 -3.328394 1 C s 111 -3.159615 4 Si py
35 2.547478 2 C s 106 2.375355 4 Si px
Vector 173 Occ=0.000000D+00 E= 1.211207D+00
MO Center= 8.6D-01, -2.2D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.670796 6 C s 138 -2.351143 5 C s
163 -1.485348 6 C s 314 -1.348604 18 H s
274 1.320050 14 H s 134 1.205209 5 C s
168 -1.168515 6 C px 45 1.067918 2 C py
139 1.069224 5 C px 178 -0.972044 6 C dxy
Vector 174 Occ=0.000000D+00 E= 1.214545D+00
MO Center= 8.6D-01, 8.0D-01, -9.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.459459 4 Si s 72 -6.414707 3 O s
106 -4.726724 4 Si px 73 -3.929146 3 O px
110 2.796903 4 Si px 112 -2.697488 4 Si pz
109 2.479511 4 Si s 111 2.439306 4 Si py
192 2.295189 7 C s 124 -1.907968 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229855D+00
MO Center= 2.8D-01, -1.7D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.417013 5 C s 163 -3.322954 6 C s
107 -2.386633 4 Si py 108 -1.646731 4 Si pz
164 -1.189985 6 C px 177 1.102637 6 C dxx
148 -1.074225 5 C dxx 120 -1.059858 4 Si dxy
74 1.035043 3 O py 109 0.992708 4 Si s
Vector 176 Occ=0.000000D+00 E= 1.236528D+00
MO Center= 6.9D-01, -1.5D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.139587 4 Si s 93 6.067005 4 Si s
72 -5.974270 3 O s 14 -5.627399 1 C s
43 5.355568 2 C s 39 5.263942 2 C s
10 -3.143274 1 C s 138 -2.288104 5 C s
92 -2.269110 4 Si s 167 -2.197393 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248238D+00
MO Center= -1.3D+00, -4.6D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.356794 1 C s 43 -7.501582 2 C s
10 7.390516 1 C s 68 6.705999 3 O s
39 -5.187777 2 C s 192 3.645282 7 C s
11 2.619684 1 C px 109 2.534760 4 Si s
44 2.316789 2 C px 42 2.127884 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.264929D+00
MO Center= -3.3D-01, -6.2D-02, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.126740 4 Si py 134 2.835811 5 C s
163 -2.718354 6 C s 112 2.421033 4 Si pz
275 -1.298791 14 H s 315 1.275750 18 H s
70 1.218959 3 O py 107 -1.152420 4 Si py
108 -1.117517 4 Si pz 71 1.061639 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.266390D+00
MO Center= -3.0D-01, 2.0D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.280326 2 C s 14 -8.121097 1 C s
39 4.607518 2 C s 44 -3.989380 2 C px
167 -3.173838 6 C s 138 -3.147952 5 C s
72 -2.709916 3 O s 196 2.555558 7 C s
73 2.444962 3 O px 192 2.404088 7 C s
Vector 180 Occ=0.000000D+00 E= 1.296357D+00
MO Center= -2.1D-01, -1.2D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.805128 2 C s 196 -6.444896 7 C s
39 5.475139 2 C s 72 -5.408966 3 O s
10 -5.217269 1 C s 14 -4.074587 1 C s
109 -3.984003 4 Si s 134 3.782266 5 C s
163 3.418980 6 C s 11 -2.663928 1 C px
Vector 181 Occ=0.000000D+00 E= 1.303521D+00
MO Center= -2.5D-01, -3.2D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.423439 6 C s 134 6.195560 5 C s
165 -3.588387 6 C py 104 -3.535975 4 Si py
137 -3.333681 5 C pz 105 -2.982698 4 Si pz
255 2.882598 12 H s 245 -2.791385 11 H s
265 -2.310039 13 H s 295 2.198540 16 H s
Vector 182 Occ=0.000000D+00 E= 1.315487D+00
MO Center= 8.9D-01, 6.8D-01, -8.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.710301 7 C s 163 -7.281934 6 C s
134 -6.913518 5 C s 112 -5.271637 4 Si pz
72 5.200129 3 O s 105 4.992160 4 Si pz
195 4.998743 7 C pz 111 4.350092 4 Si py
123 4.224345 4 Si dyz 104 -4.189607 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335744D+00
MO Center= 3.7D-02, -1.8D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.756025 5 C s 163 -4.512182 6 C s
165 -2.257865 6 C py 104 -2.172640 4 Si py
137 -2.171317 5 C pz 105 -1.842428 4 Si pz
178 1.521469 6 C dxy 150 1.493910 5 C dxz
138 1.379381 5 C s 130 -1.354073 5 C s
Vector 184 Occ=0.000000D+00 E= 1.347492D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.645052 4 Si s 10 -5.993619 1 C s
109 5.198929 4 Si s 14 -4.572259 1 C s
167 -4.196434 6 C s 138 -4.124823 5 C s
11 -3.846825 1 C px 72 -3.073388 3 O s
73 -3.060829 3 O px 43 2.808567 2 C s
Vector 185 Occ=0.000000D+00 E= 1.365647D+00
MO Center= -1.1D+00, -9.3D-02, 6.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.074822 1 C s 109 6.805316 4 Si s
93 5.349441 4 Si s 39 -4.877827 2 C s
192 -4.530618 7 C s 14 -4.290381 1 C s
40 4.162956 2 C px 138 -3.071980 5 C s
167 -2.643024 6 C s 44 -2.595862 2 C px
Vector 186 Occ=0.000000D+00 E= 1.369742D+00
MO Center= 1.0D+00, -8.7D-02, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.694070 6 C s 134 4.561484 5 C s
167 -3.015042 6 C s 138 2.701963 5 C s
107 -2.157551 4 Si py 108 -1.906715 4 Si pz
137 -1.862531 5 C pz 165 -1.519850 6 C py
179 1.525633 6 C dxz 149 1.400282 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.397939D+00
MO Center= -1.2D-01, -1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.147384 4 Si s 39 8.310001 2 C s
72 -7.218513 3 O s 163 -4.055824 6 C s
134 -3.813541 5 C s 40 -3.594887 2 C px
68 3.012072 3 O s 24 -2.789129 1 C dxx
119 -2.621620 4 Si dxx 6 -2.555213 1 C s
Vector 188 Occ=0.000000D+00 E= 1.402120D+00
MO Center= -3.8D-01, -1.5D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.815081 5 C s 167 -3.560946 6 C s
163 -2.314662 6 C s 134 2.272008 5 C s
244 1.774022 11 H s 254 -1.758689 12 H s
136 -1.704084 5 C py 166 -1.526146 6 C pz
207 1.460057 7 C dxy 208 1.188638 7 C dxz
Vector 189 Occ=0.000000D+00 E= 1.407334D+00
MO Center= 2.2D-01, 1.6D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.990134 4 Si s 109 -8.358440 4 Si s
192 -8.083890 7 C s 72 -7.250873 3 O s
10 5.942553 1 C s 167 4.087596 6 C s
138 3.591926 5 C s 134 -3.537291 5 C s
39 3.458459 2 C s 163 -3.088912 6 C s
Vector 190 Occ=0.000000D+00 E= 1.412778D+00
MO Center= -5.6D-04, 8.9D-02, -1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.827167 4 Si s 10 -8.299702 1 C s
134 -5.458270 5 C s 163 -5.408910 6 C s
72 -5.163330 3 O s 192 -4.725524 7 C s
6 4.497647 1 C s 73 -3.411897 3 O px
14 -3.355879 1 C s 39 -3.264604 2 C s
Vector 191 Occ=0.000000D+00 E= 1.420432D+00
MO Center= 2.9D-01, 3.0D-01, -3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.131323 5 C s 167 -4.964057 6 C s
163 -4.077855 6 C s 134 3.986783 5 C s
107 -3.088761 4 Si py 108 -2.577757 4 Si pz
136 -1.878170 5 C py 333 -1.815833 20 H s
323 1.760167 19 H s 207 1.734739 7 C dxy
Vector 192 Occ=0.000000D+00 E= 1.434256D+00
MO Center= 1.1D+00, -2.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.765301 4 Si s 138 -5.244890 5 C s
167 -4.791353 6 C s 43 -4.031827 2 C s
196 3.767208 7 C s 112 2.840894 4 Si pz
314 2.405206 18 H s 274 2.356452 14 H s
111 -2.239923 4 Si py 166 2.245697 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.435094D+00
MO Center= 3.2D-01, 7.4D-02, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.859984 5 C s 163 -3.778852 6 C s
167 -2.315168 6 C s 138 1.661035 5 C s
151 -1.544319 5 C dyy 159 1.522908 6 C s
130 -1.483598 5 C s 136 -1.487246 5 C py
182 1.473057 6 C dzz 207 -1.452812 7 C dxy
Vector 194 Occ=0.000000D+00 E= 1.437334D+00
MO Center= 1.8D-02, 1.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.023784 7 C s 93 -3.513422 4 Si s
196 3.092807 7 C s 163 2.612959 6 C s
10 2.362034 1 C s 193 -2.183334 7 C px
134 2.146090 5 C s 103 1.846813 4 Si px
106 -1.839122 4 Si px 213 1.695190 8 H s
Vector 195 Occ=0.000000D+00 E= 1.449447D+00
MO Center= 5.8D-01, 2.5D-01, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.073636 7 C py 323 -2.066411 19 H s
293 2.006078 16 H s 167 1.972816 6 C s
333 1.970142 20 H s 263 -1.881126 13 H s
138 -1.795303 5 C s 324 -1.797427 19 H s
334 1.766316 20 H s 163 1.699127 6 C s
Vector 196 Occ=0.000000D+00 E= 1.451081D+00
MO Center= 9.4D-01, 1.3D-03, 6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.569177 4 Si s 39 -4.291382 2 C s
43 3.328179 2 C s 196 3.269260 7 C s
72 -2.543635 3 O s 134 -2.267536 5 C s
138 -2.260001 5 C s 193 2.258471 7 C px
167 -2.215752 6 C s 163 -2.195538 6 C s
Vector 197 Occ=0.000000D+00 E= 1.462557D+00
MO Center= -1.9D+00, -3.8D-01, 4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.194826 10 H s 223 3.140658 9 H s
12 1.995689 1 C py 27 1.858313 1 C dyy
243 1.848903 11 H s 253 -1.845164 12 H s
41 1.829074 2 C py 29 -1.809414 1 C dzz
240 1.650821 10 H py 13 1.570504 1 C pz
Vector 198 Occ=0.000000D+00 E= 1.465721D+00
MO Center= 1.0D+00, -2.7D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.656810 6 C px 303 2.556509 17 H s
135 2.510040 5 C px 283 -2.439014 15 H s
167 1.914460 6 C s 134 -1.650522 5 C s
304 1.615084 17 H s 285 1.569455 15 H s
10 1.555085 1 C s 305 -1.527788 17 H s
Vector 199 Occ=0.000000D+00 E= 1.467111D+00
MO Center= -1.8D+00, -5.0D-01, 7.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.803552 1 C s 43 -4.795941 2 C s
39 -4.601052 2 C s 192 3.453529 7 C s
6 -2.901077 1 C s 27 -2.828619 1 C dyy
29 -2.568898 1 C dzz 138 2.419895 5 C s
214 -2.164877 8 H s 233 2.164728 10 H s
Vector 200 Occ=0.000000D+00 E= 1.480768D+00
MO Center= 3.2D-03, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.341334 2 C py 243 2.301729 11 H s
253 -2.249761 12 H s 104 2.020877 4 Si py
42 1.899746 2 C pz 244 1.752145 11 H s
254 -1.623662 12 H s 105 1.614687 4 Si pz
120 1.443010 4 Si dxy 137 1.411372 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.485948D+00
MO Center= -1.0D+00, -3.2D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.200477 2 C s 134 3.926268 5 C s
163 3.742217 6 C s 196 -3.580662 7 C s
40 3.192583 2 C px 109 2.795314 4 Si s
39 -2.626759 2 C s 130 -1.964449 5 C s
57 -1.904231 2 C dyz 159 -1.825305 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514040D+00
MO Center= -1.2D+00, -5.2D-01, 7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.632230 4 Si s 39 -10.961279 2 C s
43 -9.987164 2 C s 93 5.265057 4 Si s
192 -4.612968 7 C s 167 -3.132850 6 C s
112 3.044017 4 Si pz 254 3.048591 12 H s
244 2.920281 11 H s 138 -2.815047 5 C s
Vector 203 Occ=0.000000D+00 E= 1.516102D+00
MO Center= 6.8D-01, -1.4D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.611631 6 C s 134 11.104055 5 C s
159 3.438520 6 C s 130 -3.329268 5 C s
177 3.136845 6 C dxx 148 -2.946623 5 C dxx
182 2.760885 6 C dzz 151 -2.686390 5 C dyy
104 -2.469626 4 Si py 138 2.232464 5 C s
Vector 204 Occ=0.000000D+00 E= 1.525436D+00
MO Center= 5.0D-01, 2.3D-01, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.832646 4 Si s 72 -11.599629 3 O s
192 -6.459361 7 C s 43 6.198660 2 C s
106 -5.195545 4 Si px 14 -5.047439 1 C s
73 -3.651389 3 O px 39 3.371991 2 C s
109 3.202145 4 Si s 6 -2.970056 1 C s
Vector 205 Occ=0.000000D+00 E= 1.544409D+00
MO Center= 2.9D-01, -6.6D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.707246 4 Si s 43 8.461830 2 C s
134 -7.305094 5 C s 163 -6.842817 6 C s
10 6.698564 1 C s 112 -4.371547 4 Si pz
93 3.711874 4 Si s 111 3.528629 4 Si py
14 -3.156065 1 C s 6 -2.930821 1 C s
Vector 206 Occ=0.000000D+00 E= 1.562341D+00
MO Center= -1.1D+00, -2.5D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.020569 4 Si s 39 -15.841041 2 C s
192 12.483052 7 C s 43 -12.089176 2 C s
93 -11.498474 4 Si s 72 9.649368 3 O s
14 9.559562 1 C s 167 -9.318183 6 C s
138 -9.213071 5 C s 10 8.736709 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584640D+00
MO Center= -5.3D-01, -2.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.455406 6 C s 134 -2.816030 5 C s
138 -2.588314 5 C s 243 -2.429148 11 H s
253 2.368690 12 H s 25 -2.303300 1 C dxy
54 -2.149954 2 C dxy 41 -1.761606 2 C py
167 1.725548 6 C s 26 -1.608500 1 C dxz
Vector 208 Occ=0.000000D+00 E= 1.585672D+00
MO Center= 2.1D-01, 5.6D-01, -6.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.203732 7 C s 109 15.290323 4 Si s
188 -5.867906 7 C s 167 -4.700751 6 C s
211 -4.693631 7 C dzz 206 -4.611729 7 C dxx
93 -4.536272 4 Si s 209 -4.484555 7 C dyy
138 -4.338742 5 C s 43 -3.611952 2 C s
Vector 209 Occ=0.000000D+00 E= 1.595095D+00
MO Center= 1.2D-01, -1.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.999159 4 Si s 93 -17.017183 4 Si s
134 14.186059 5 C s 163 14.104058 6 C s
72 6.266517 3 O s 10 5.721551 1 C s
130 -5.703598 5 C s 138 -5.686449 5 C s
159 -5.663563 6 C s 167 -5.688788 6 C s
Vector 210 Occ=0.000000D+00 E= 1.615795D+00
MO Center= -1.8D+00, -2.7D-01, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.978010 4 Si s 39 -6.183259 2 C s
43 -5.984146 2 C s 10 -5.915755 1 C s
14 -5.579027 1 C s 196 -4.522701 7 C s
163 -3.526520 6 C s 134 -3.469943 5 C s
254 3.343376 12 H s 244 3.308411 11 H s
Vector 211 Occ=0.000000D+00 E= 1.623678D+00
MO Center= 2.6D-01, 2.0D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.959441 7 C s 39 -11.150289 2 C s
163 -7.525538 6 C s 134 -7.421851 5 C s
112 6.618826 4 Si pz 93 6.526480 4 Si s
167 -6.273837 6 C s 138 -6.195024 5 C s
111 -5.430426 4 Si py 14 -5.071608 1 C s
Vector 212 Occ=0.000000D+00 E= 1.632302D+00
MO Center= 9.8D-01, -2.6D-01, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.319950 5 C s 167 -9.019689 6 C s
134 4.662957 5 C s 163 -4.506215 6 C s
284 -2.770133 15 H s 264 -2.716354 13 H s
304 2.727479 17 H s 294 2.649169 16 H s
274 -2.539666 14 H s 314 2.475917 18 H s
Vector 213 Occ=0.000000D+00 E= 1.654737D+00
MO Center= 1.2D-01, -4.3D-01, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.049624 2 C s 109 12.645781 4 Si s
167 -8.718272 6 C s 138 -8.460061 5 C s
35 -7.836921 2 C s 10 -7.442372 1 C s
56 -5.374510 2 C dyy 58 -5.124156 2 C dzz
93 -4.834245 4 Si s 72 -4.714749 3 O s
Vector 214 Occ=0.000000D+00 E= 1.681399D+00
MO Center= -2.4D-01, -9.5D-02, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.070305 2 C s 93 13.178251 4 Si s
72 -8.497156 3 O s 10 -7.966274 1 C s
138 7.116282 5 C s 167 6.283396 6 C s
35 -6.228771 2 C s 134 -5.887769 5 C s
196 -5.103724 7 C s 163 -4.857614 6 C s
Vector 215 Occ=0.000000D+00 E= 1.685849D+00
MO Center= 1.0D+00, -1.2D-01, 3.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.281915 6 C s 134 -7.362474 5 C s
167 -7.021362 6 C s 159 -6.758123 6 C s
130 6.058735 5 C s 138 5.585946 5 C s
182 -4.359421 6 C dzz 177 -4.259042 6 C dxx
180 -4.194860 6 C dyy 153 3.974933 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688576D+00
MO Center= 3.8D-01, 5.0D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.602626 4 Si s 196 10.548806 7 C s
39 9.884370 2 C s 72 -9.435771 3 O s
14 -5.025059 1 C s 188 5.019933 7 C s
35 -4.781342 2 C s 10 -4.315523 1 C s
112 3.509423 4 Si pz 138 -3.406349 5 C s
Vector 217 Occ=0.000000D+00 E= 1.730096D+00
MO Center= 4.2D-01, 8.6D-02, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.014086 4 Si s 39 -6.759740 2 C s
68 5.774291 3 O s 72 -5.539248 3 O s
192 5.287431 7 C s 106 -4.897219 4 Si px
73 -4.059192 3 O px 103 3.991554 4 Si px
188 -3.443495 7 C s 138 3.229540 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763305D+00
MO Center= -3.6D-01, 4.4D-02, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.202214 1 C s 93 6.344463 4 Si s
192 -6.278037 7 C s 39 5.844100 2 C s
10 -5.388229 1 C s 43 -5.071480 2 C s
72 -5.093575 3 O s 109 -4.761283 4 Si s
44 4.481082 2 C px 188 3.487213 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890149D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.088585 4 Si s 68 -8.124330 3 O s
39 7.642908 2 C s 103 -6.580232 4 Si px
72 -5.942687 3 O s 69 -3.837941 3 O px
10 -3.762971 1 C s 119 2.876362 4 Si dxx
192 -2.799505 7 C s 188 2.685289 7 C s
Vector 220 Occ=0.000000D+00 E= 1.896538D+00
MO Center= -6.8D-02, -2.0D-03, 1.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.224110 5 C s 163 -5.121605 6 C s
130 -2.264007 5 C s 159 2.196766 6 C s
148 -1.850426 5 C dxx 177 1.847359 6 C dxx
151 -1.643746 5 C dyy 182 1.628730 6 C dzz
153 -1.596149 5 C dzz 180 1.495268 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973760D+00
MO Center= -3.9D-01, 2.5D-02, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.322049 4 Si s 196 3.639086 7 C s
134 -3.571193 5 C s 163 -3.503520 6 C s
39 -3.296961 2 C s 73 -2.730893 3 O px
14 -2.378434 1 C s 44 -2.115229 2 C px
72 -1.911256 3 O s 123 1.701708 4 Si dyz
Vector 222 Occ=0.000000D+00 E= 1.993488D+00
MO Center= 5.6D-01, 1.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.129027 6 C s 134 3.098160 5 C s
104 -2.020480 4 Si py 120 -1.923367 4 Si dxy
105 -1.639215 4 Si pz 121 -1.477603 4 Si dxz
138 1.164506 5 C s 167 -1.123046 6 C s
114 1.116127 4 Si dxy 124 -1.050772 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.079675D+00
MO Center= 1.6D-01, 1.0D-02, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.349483 2 C s 14 -5.316947 1 C s
93 -5.085871 4 Si s 68 -3.424245 3 O s
123 3.246201 4 Si dyz 109 2.898351 4 Si s
10 2.528586 1 C s 40 2.341437 2 C px
138 -2.218056 5 C s 167 -2.208623 6 C s
Vector 224 Occ=0.000000D+00 E= 2.112009D+00
MO Center= -2.5D-01, 2.1D-02, -3.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.190079 4 Si dxy 121 1.767669 4 Si dxz
54 1.247998 2 C dxy 293 -1.082972 16 H s
56 1.067887 2 C dyy 263 1.072054 13 H s
130 -1.047101 5 C s 55 1.028217 2 C dxz
159 1.010297 6 C s 153 -1.001191 5 C dzz
Vector 225 Occ=0.000000D+00 E= 2.149524D+00
MO Center= 5.5D-01, 7.5D-02, -8.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.721496 4 Si s 121 -3.132469 4 Si dxz
120 2.502050 4 Si dxy 72 -1.901275 3 O s
68 -1.660018 3 O s 14 1.494144 1 C s
115 1.437011 4 Si dxz 71 -1.427060 3 O pz
181 1.352868 6 C dyz 35 1.225855 2 C s
Vector 226 Occ=0.000000D+00 E= 2.184958D+00
MO Center= 8.0D-02, 1.2D-02, -1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.692637 4 Si dyy 124 -1.663595 4 Si dzz
120 1.439447 4 Si dxy 121 1.319697 4 Si dxz
70 1.127562 3 O py 177 -1.117050 6 C dxx
148 1.106331 5 C dxx 283 -1.029218 15 H s
303 1.015420 17 H s 71 0.933649 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314171D+00
MO Center= -6.9D-01, -1.8D-02, 1.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.213442 3 O s 39 -4.689056 2 C s
43 -4.150792 2 C s 196 2.291588 7 C s
40 -2.034605 2 C px 93 1.862102 4 Si s
42 1.836702 2 C pz 14 1.778272 1 C s
41 -1.523885 2 C py 64 -1.520625 3 O s
Vector 228 Occ=0.000000D+00 E= 2.517984D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.721569 4 Si s 72 6.417465 3 O s
109 6.130813 4 Si s 39 -4.220708 2 C s
43 -3.775531 2 C s 92 3.690066 4 Si s
68 -3.533072 3 O s 69 -3.180679 3 O px
73 2.508573 3 O px 138 -2.351882 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612951D+00
MO Center= -2.1D+00, -5.6D-01, 6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.831907 5 C s 167 -3.808552 6 C s
243 -2.432681 11 H s 253 2.438424 12 H s
223 2.301201 9 H s 233 -2.300822 10 H s
111 -1.987707 4 Si py 41 -1.867326 2 C py
12 1.673915 1 C py 112 -1.595498 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.621963D+00
MO Center= 1.1D+00, 9.4D-02, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.394448 5 C s 167 -2.182871 6 C s
303 1.868247 17 H s 107 -1.820638 4 Si py
283 -1.816302 15 H s 108 -1.439779 4 Si pz
333 1.351325 20 H s 323 -1.326659 19 H s
168 1.281931 6 C px 139 -1.256187 5 C px
Vector 231 Occ=0.000000D+00 E= 2.648866D+00
MO Center= 7.8D-01, 1.4D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.408126 2 C s 109 -11.396520 4 Si s
14 -6.585906 1 C s 167 5.233428 6 C s
138 5.074533 5 C s 39 5.035256 2 C s
112 -4.394051 4 Si pz 196 -4.324142 7 C s
111 3.622537 4 Si py 72 -3.429326 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767860D+00
MO Center= -7.8D-02, -2.0D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.075556 4 Si s 39 6.163581 2 C s
72 -5.363713 3 O s 92 5.122087 4 Si s
109 4.136420 4 Si s 119 -3.981525 4 Si dxx
124 -3.810046 4 Si dzz 122 -3.660628 4 Si dyy
196 -3.514917 7 C s 192 -3.485592 7 C s
Vector 233 Occ=0.000000D+00 E= 2.785549D+00
MO Center= -7.1D-01, -2.5D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.121529 4 Si s 92 3.563075 4 Si s
134 -3.508477 5 C s 163 -3.520268 6 C s
72 -3.453572 3 O s 213 -3.444369 8 H s
122 -3.175074 4 Si dyy 73 -3.134073 3 O px
124 -3.051449 4 Si dzz 39 -2.692575 2 C s
Vector 234 Occ=0.000000D+00 E= 2.827905D+00
MO Center= 1.2D+00, 6.3D-01, -7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -2.300122 20 H s 323 2.278593 19 H s
273 2.159079 14 H s 313 -2.169726 18 H s
163 -1.851167 6 C s 134 1.823707 5 C s
159 1.701913 6 C s 130 -1.691873 5 C s
194 -1.547506 7 C py 135 1.376933 5 C px
Vector 235 Occ=0.000000D+00 E= 2.832806D+00
MO Center= 5.1D-01, -3.2D-02, 2.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.207370 14 H s 313 -2.154516 18 H s
166 -1.812931 6 C pz 293 1.686547 16 H s
136 -1.674403 5 C py 323 -1.595050 19 H s
333 1.567044 20 H s 295 -1.558741 16 H s
263 -1.532585 13 H s 265 1.480219 13 H s
Vector 236 Occ=0.000000D+00 E= 2.838341D+00
MO Center= 8.9D-01, 4.6D-01, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.221837 2 C s 43 4.658160 2 C s
343 -3.450007 21 H s 73 2.379436 3 O px
193 2.377071 7 C px 213 2.243017 8 H s
263 -2.170294 13 H s 14 -2.157585 1 C s
93 -2.076179 4 Si s 109 -2.078160 4 Si s
Vector 237 Occ=0.000000D+00 E= 2.854514D+00
MO Center= 1.7D+00, -2.6D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.862786 4 Si s 72 -4.567841 3 O s
39 3.732946 2 C s 303 2.757821 17 H s
283 2.737876 15 H s 68 2.419137 3 O s
119 -2.215781 4 Si dxx 103 2.163818 4 Si px
69 1.602887 3 O px 73 -1.600326 3 O px
Vector 238 Occ=0.000000D+00 E= 2.878252D+00
MO Center= -4.5D-01, -4.9D-02, 4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.475402 4 Si s 43 8.454086 2 C s
14 -7.824634 1 C s 109 -7.684061 4 Si s
72 -3.934600 3 O s 130 2.556462 5 C s
159 2.519051 6 C s 134 -2.351674 5 C s
163 -2.296583 6 C s 273 -2.194411 14 H s
Vector 239 Occ=0.000000D+00 E= 2.884118D+00
MO Center= -1.3D+00, -5.7D-01, 6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.496762 11 H s 253 -2.433256 12 H s
233 -1.789672 10 H s 223 1.655145 9 H s
41 1.463970 2 C py 245 -1.400611 11 H s
255 1.368315 12 H s 313 -1.337653 18 H s
45 -1.227123 2 C py 111 1.206943 4 Si py
Vector 240 Occ=0.000000D+00 E= 2.936712D+00
MO Center= -1.5D+00, -7.0D-02, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.563372 4 Si s 14 6.566769 1 C s
43 -5.690976 2 C s 73 -3.022984 3 O px
223 3.035784 9 H s 233 3.028411 10 H s
10 -2.483969 1 C s 72 -2.458507 3 O s
35 2.312689 2 C s 39 -2.242200 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971348D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.030318 4 Si s 43 -5.377310 2 C s
112 3.838862 4 Si pz 111 -3.139299 4 Si py
44 -2.802877 2 C px 243 -2.739611 11 H s
253 -2.731203 12 H s 14 -2.366217 1 C s
167 -1.917590 6 C s 138 -1.892742 5 C s
Vector 242 Occ=0.000000D+00 E= 3.088148D+00
MO Center= -1.6D+00, -3.5D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.234584 4 Si s 72 -7.159821 3 O s
68 6.305603 3 O s 43 5.838842 2 C s
10 -3.782093 1 C s 14 -3.270590 1 C s
223 2.047190 9 H s 233 2.046462 10 H s
106 -2.031997 4 Si px 243 1.681979 11 H s
Vector 243 Occ=0.000000D+00 E= 3.120666D+00
MO Center= 1.4D+00, -9.2D-02, 2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.045516 6 C s 138 -3.567225 5 C s
163 -3.109794 6 C s 134 2.869991 5 C s
104 -2.501390 4 Si py 313 2.324278 18 H s
293 2.168368 16 H s 273 -2.148663 14 H s
263 -1.891079 13 H s 303 1.816160 17 H s
Vector 244 Occ=0.000000D+00 E= 3.125364D+00
MO Center= 1.2D+00, 6.1D-01, -5.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.784309 7 C s 138 -3.140217 5 C s
192 -3.065567 7 C s 333 2.857375 20 H s
323 2.742510 19 H s 105 -2.558698 4 Si pz
167 -2.509625 6 C s 134 2.141453 5 C s
93 -2.022248 4 Si s 343 1.973413 21 H s
Vector 245 Occ=0.000000D+00 E= 3.170433D+00
MO Center= 1.1D+00, 2.4D-01, -2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.852935 4 Si s 43 2.458395 2 C s
10 1.592061 1 C s 192 -1.534455 7 C s
109 -1.344957 4 Si s 263 -1.345041 13 H s
273 -1.344973 14 H s 313 -1.342608 18 H s
130 1.324655 5 C s 14 -1.316873 1 C s
Vector 246 Occ=0.000000D+00 E= 3.187478D+00
MO Center= 1.4D+00, -1.0D-01, 6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.294268 16 H s 263 2.199804 13 H s
283 1.636523 15 H s 303 -1.514356 17 H s
313 1.331971 18 H s 166 1.318578 6 C pz
181 -1.252867 6 C dyz 136 1.198476 5 C py
273 -1.194434 14 H s 333 -1.132378 20 H s
Vector 247 Occ=0.000000D+00 E= 3.196428D+00
MO Center= -7.9D-01, -3.1D-02, 8.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.572548 15 H s 303 -2.376475 17 H s
138 1.841696 5 C s 167 -1.741548 6 C s
130 -1.591917 5 C s 233 -1.531563 10 H s
223 1.499095 9 H s 159 1.469922 6 C s
148 -1.296858 5 C dxx 323 -1.273218 19 H s
Vector 248 Occ=0.000000D+00 E= 3.204126D+00
MO Center= 1.3D+00, 5.9D-01, -6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.125114 21 H s 188 -2.665924 7 C s
196 2.317232 7 C s 206 -2.148067 7 C dxx
303 -2.032931 17 H s 273 -1.964840 14 H s
313 -1.947809 18 H s 333 1.790348 20 H s
323 1.773567 19 H s 123 -1.698872 4 Si dyz
Vector 249 Occ=0.000000D+00 E= 3.215058D+00
MO Center= -2.6D+00, -5.4D-01, 6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.968083 2 C s 213 -2.444774 8 H s
109 -2.154598 4 Si s 93 -1.980896 4 Si s
10 1.881092 1 C s 14 -1.347585 1 C s
28 -1.126983 1 C dyz 39 1.037424 2 C s
196 0.881555 7 C s 73 0.830863 3 O px
Vector 250 Occ=0.000000D+00 E= 3.222722D+00
MO Center= -8.1D-01, 2.6D-02, -6.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -2.227817 17 H s 283 2.186662 15 H s
138 2.142832 5 C s 167 -2.149151 6 C s
159 1.939110 6 C s 130 -1.912979 5 C s
313 -1.655218 18 H s 273 1.578593 14 H s
263 1.484273 13 H s 293 -1.481856 16 H s
Vector 251 Occ=0.000000D+00 E= 3.238637D+00
MO Center= 5.7D-01, 3.2D-02, 6.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.438350 4 Si s 68 3.895967 3 O s
273 2.297050 14 H s 72 -2.191725 3 O s
313 2.196562 18 H s 93 1.690123 4 Si s
112 1.503070 4 Si pz 14 -1.365163 1 C s
111 -1.234909 4 Si py 44 -1.202083 2 C px
Vector 252 Occ=0.000000D+00 E= 3.243647D+00
MO Center= 1.2D+00, -2.5D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.235497 13 H s 293 -2.214995 16 H s
182 1.065335 6 C dzz 130 -0.953112 5 C s
153 -0.941377 5 C dzz 159 0.942443 6 C s
313 -0.889161 18 H s 151 -0.870967 5 C dyy
273 0.844925 14 H s 152 0.838341 5 C dyz
Vector 253 Occ=0.000000D+00 E= 3.275721D+00
MO Center= -3.1D-01, 5.0D-02, -5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.220064 3 O s 72 -6.105727 3 O s
43 5.994541 2 C s 14 -3.425691 1 C s
93 3.309067 4 Si s 39 2.929585 2 C s
323 2.010897 19 H s 333 1.951078 20 H s
40 1.912938 2 C px 188 -1.711937 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283143D+00
MO Center= 1.6D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.026680 12 H s 243 1.009897 11 H s
333 0.902675 20 H s 323 -0.862882 19 H s
273 0.838634 14 H s 313 -0.840044 18 H s
134 -0.767233 5 C s 163 0.767001 6 C s
41 0.742578 2 C py 263 0.718364 13 H s
Vector 255 Occ=0.000000D+00 E= 3.313780D+00
MO Center= 1.0D+00, 2.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.636143 4 Si s 93 3.523228 4 Si s
103 2.811847 4 Si px 119 -2.169339 4 Si dxx
68 2.049533 3 O s 72 -1.939783 3 O s
69 1.828083 3 O px 192 -1.677292 7 C s
10 1.585924 1 C s 92 1.419435 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.324860D+00
MO Center= -1.5D-02, -6.2D-02, 6.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.940403 13 H s 293 -0.929234 16 H s
243 0.823692 11 H s 253 -0.822788 12 H s
166 0.775331 6 C pz 111 0.761921 4 Si py
136 0.745688 5 C py 41 0.708408 2 C py
163 0.648868 6 C s 56 -0.637504 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.394128D+00
MO Center= 1.5D+00, -1.5D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.272224 15 H s 303 2.268294 17 H s
138 2.091751 5 C s 167 -2.012797 6 C s
130 1.640478 5 C s 159 -1.627072 6 C s
263 -1.306615 13 H s 293 1.273408 16 H s
164 -1.108622 6 C px 135 1.093047 5 C px
Vector 258 Occ=0.000000D+00 E= 3.398822D+00
MO Center= 8.1D-01, 3.5D-01, -4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.996977 7 C s 10 2.796079 1 C s
68 2.393991 3 O s 188 -2.054943 7 C s
343 2.021276 21 H s 167 1.934087 6 C s
138 1.793124 5 C s 323 1.719927 19 H s
39 -1.710782 2 C s 333 1.708773 20 H s
Vector 259 Occ=0.000000D+00 E= 3.407541D+00
MO Center= 8.3D-01, -6.9D-02, 3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.235024 4 Si dxz 313 1.193076 18 H s
120 1.144276 4 Si dxy 133 1.105067 5 C pz
161 1.087748 6 C py 273 -1.093013 14 H s
263 -1.052515 13 H s 138 0.994285 5 C s
167 -0.997063 6 C s 137 0.971115 5 C pz
Vector 260 Occ=0.000000D+00 E= 3.413621D+00
MO Center= 3.0D-01, 3.4D-01, -5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.385840 1 C s 93 -3.488481 4 Si s
40 3.083044 2 C px 11 2.210745 1 C px
43 2.114954 2 C s 14 -1.877851 1 C s
109 1.744746 4 Si s 343 -1.404449 21 H s
193 1.325364 7 C px 53 -1.132926 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.476811D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.200040 1 C dxy 41 -1.109868 2 C py
243 -0.997797 11 H s 253 0.995367 12 H s
26 0.973716 1 C dxz 42 -0.945463 2 C pz
137 0.840047 5 C pz 19 -0.822956 1 C dxy
165 0.825935 6 C py 120 0.816876 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486448D+00
MO Center= -9.0D-01, -2.6D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.910160 2 C s 10 -5.082324 1 C s
109 -5.107560 4 Si s 43 4.596443 2 C s
72 -3.894230 3 O s 93 3.416635 4 Si s
11 -3.107253 1 C px 14 -2.169394 1 C s
167 2.064306 6 C s 138 2.015190 5 C s
Vector 263 Occ=0.000000D+00 E= 3.521199D+00
MO Center= 6.0D-01, 8.4D-02, 1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.407062 5 C s 163 -2.531993 6 C s
68 2.300910 3 O s 105 -1.506324 4 Si pz
167 -1.466098 6 C s 138 1.443538 5 C s
136 -1.283698 5 C py 39 -1.152335 2 C s
122 1.151313 4 Si dyy 149 1.148349 5 C dxy
Vector 264 Occ=0.000000D+00 E= 3.522074D+00
MO Center= -1.4D+00, -4.0D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.276431 3 O s 39 -3.174893 2 C s
10 3.018079 1 C s 93 -2.458688 4 Si s
163 2.445815 6 C s 42 1.805842 2 C pz
41 -1.654220 2 C py 243 -1.489628 11 H s
104 1.474409 4 Si py 38 1.455718 2 C pz
Vector 265 Occ=0.000000D+00 E= 3.536142D+00
MO Center= 1.4D-01, -2.4D-02, 6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.199333 7 C s 196 3.090156 7 C s
134 -2.790289 5 C s 163 -2.693711 6 C s
43 -2.378532 2 C s 123 2.116953 4 Si dyz
105 1.796883 4 Si pz 14 1.581652 1 C s
39 -1.543577 2 C s 138 -1.431443 5 C s
Vector 266 Occ=0.000000D+00 E= 3.556297D+00
MO Center= -1.4D+00, -3.7D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.600805 2 C s 68 -4.604619 3 O s
192 -3.390377 7 C s 196 -2.779788 7 C s
57 -2.482338 2 C dyz 35 -2.140553 2 C s
42 -2.051815 2 C pz 138 1.997013 5 C s
167 1.881703 6 C s 41 1.645227 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567337D+00
MO Center= 2.6D-01, -2.3D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.417914 6 C s 134 3.377242 5 C s
167 -2.202234 6 C s 104 -2.034509 4 Si py
138 2.040753 5 C s 105 -1.629499 4 Si pz
165 -1.325323 6 C py 137 -1.256414 5 C pz
41 -1.231614 2 C py 107 -1.184213 4 Si py
Vector 268 Occ=0.000000D+00 E= 3.568476D+00
MO Center= 5.1D-01, 1.7D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.044770 13 H s 293 -2.031872 16 H s
162 1.517125 6 C pz 132 1.392405 5 C py
223 -1.321871 9 H s 233 1.309739 10 H s
166 1.180820 6 C pz 181 -1.162871 6 C dyz
190 -1.143741 7 C py 333 -1.130590 20 H s
Vector 269 Occ=0.000000D+00 E= 3.578760D+00
MO Center= -1.1D+00, 8.0D-03, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.852186 7 C s 68 1.985160 3 O s
28 -1.931322 1 C dyz 13 1.750602 1 C pz
55 1.652662 2 C dxz 343 1.641440 21 H s
223 1.606335 9 H s 213 -1.472479 8 H s
189 -1.395537 7 C px 9 1.314755 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.579339D+00
MO Center= 5.7D-01, 4.4D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.859388 19 H s 131 -1.574562 5 C px
273 -1.547956 14 H s 283 1.432642 15 H s
343 -1.378549 21 H s 253 1.298124 12 H s
313 1.227717 18 H s 189 1.132455 7 C px
195 -1.085493 7 C pz 207 1.078436 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.580044D+00
MO Center= -4.3D-02, -3.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.637545 17 H s 343 1.620453 21 H s
43 1.536868 2 C s 233 -1.461235 10 H s
72 1.371163 3 O s 160 1.373108 6 C px
68 -1.354668 3 O s 14 -1.306993 1 C s
189 -1.244604 7 C px 333 -1.128983 20 H s
Vector 272 Occ=0.000000D+00 E= 3.595229D+00
MO Center= -7.9D-01, -4.3D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.334050 9 H s 233 -2.248434 10 H s
8 1.858027 1 C py 303 1.777405 17 H s
283 -1.661036 15 H s 9 1.538931 1 C pz
12 1.444730 1 C py 160 -1.407513 6 C px
134 1.374642 5 C s 163 -1.359477 6 C s
Vector 273 Occ=0.000000D+00 E= 3.597119D+00
MO Center= 7.2D-01, 7.2D-01, -8.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.398376 7 C s 109 3.994338 4 Si s
39 -3.605974 2 C s 43 -2.922625 2 C s
72 2.897302 3 O s 14 1.669437 1 C s
10 1.563532 1 C s 208 -1.568981 7 C dxz
93 -1.510065 4 Si s 195 1.503330 7 C pz
Vector 274 Occ=0.000000D+00 E= 3.615853D+00
MO Center= 2.0D-01, -9.6D-03, 3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.697627 8 H s 14 2.466912 1 C s
163 1.880713 6 C s 134 1.762342 5 C s
6 -1.662878 1 C s 189 -1.494702 7 C px
109 1.485022 4 Si s 343 1.384808 21 H s
28 1.362320 1 C dyz 323 -1.260648 19 H s
Vector 275 Occ=0.000000D+00 E= 3.623598D+00
MO Center= -1.7D-01, 3.9D-02, -8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.938536 12 H s 243 1.804144 11 H s
333 1.712413 20 H s 323 -1.656963 19 H s
54 1.605447 2 C dxy 190 1.454045 7 C py
134 -1.383438 5 C s 37 1.351070 2 C py
293 -1.342351 16 H s 162 1.312089 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.630083D+00
MO Center= 1.7D-01, -7.8D-02, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.085007 2 C s 263 -2.291380 13 H s
72 -1.998948 3 O s 132 -1.888556 5 C py
243 1.819497 11 H s 273 1.710143 14 H s
233 -1.678968 10 H s 293 -1.677035 16 H s
41 1.647578 2 C py 213 1.637541 8 H s
Vector 277 Occ=0.000000D+00 E= 3.630140D+00
MO Center= -8.3D-01, -4.3D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.113809 12 H s 243 -2.799791 11 H s
42 -1.926592 2 C pz 223 -1.909683 9 H s
37 -1.793935 2 C py 38 -1.779902 2 C pz
58 -1.741914 2 C dzz 293 -1.572307 16 H s
39 1.509166 2 C s 41 -1.457686 2 C py
Vector 278 Occ=0.000000D+00 E= 3.640692D+00
MO Center= -2.7D-01, -2.2D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.298493 4 Si s 223 -2.014979 9 H s
6 2.000179 1 C s 93 1.933135 4 Si s
35 1.869485 2 C s 243 -1.809330 11 H s
253 -1.783902 12 H s 233 -1.765267 10 H s
163 1.590697 6 C s 73 -1.524388 3 O px
Vector 279 Occ=0.000000D+00 E= 3.642523D+00
MO Center= -1.8D-01, -9.0D-02, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.876889 20 H s 54 -1.698658 2 C dxy
323 -1.597785 19 H s 25 -1.325153 1 C dxy
303 -1.267591 17 H s 208 -1.219792 7 C dxz
194 1.201006 7 C py 190 1.193257 7 C py
55 -1.064682 2 C dxz 283 1.047333 15 H s
Vector 280 Occ=0.000000D+00 E= 3.649438D+00
MO Center= -2.2D-01, -3.7D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.746144 4 Si s 213 2.011636 8 H s
123 -1.783214 4 Si dyz 57 -1.692024 2 C dyz
263 1.622585 13 H s 293 1.587394 16 H s
35 -1.518654 2 C s 243 1.511334 11 H s
253 1.507410 12 H s 138 -1.499686 5 C s
Vector 281 Occ=0.000000D+00 E= 3.659515D+00
MO Center= 8.1D-01, -1.4D-02, 5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.235378 4 Si s 93 -4.084536 4 Si s
134 3.028839 5 C s 163 3.031495 6 C s
192 2.701681 7 C s 138 -2.642098 5 C s
167 -2.630100 6 C s 72 2.493429 3 O s
68 -2.371340 3 O s 39 -2.134666 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713003D+00
MO Center= -1.4D-01, -2.9D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.695682 4 Si s 43 4.471474 2 C s
39 4.269121 2 C s 68 3.426955 3 O s
112 -2.387714 4 Si pz 213 2.373867 8 H s
35 -2.073815 2 C s 44 1.988701 2 C px
111 1.956036 4 Si py 283 -1.952402 15 H s
Vector 283 Occ=0.000000D+00 E= 3.776507D+00
MO Center= -1.0D+00, -4.5D-01, 5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.131997 4 Si s 68 4.681188 3 O s
43 -4.090004 2 C s 14 2.212406 1 C s
72 -2.206555 3 O s 163 2.005421 6 C s
134 1.973823 5 C s 93 1.783192 4 Si s
39 1.754172 2 C s 40 -1.554046 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808683D+00
MO Center= -1.7D+00, 2.3D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.572660 5 C s 111 0.556132 4 Si py
238 -0.553598 10 H pz 227 -0.524488 9 H py
112 0.509126 4 Si pz 167 0.476066 6 C s
217 0.455270 8 H py 241 0.415900 10 H pz
230 0.389811 9 H py 336 -0.383952 20 H px
Vector 285 Occ=0.000000D+00 E= 3.820497D+00
MO Center= 6.5D-01, -7.3D-02, 9.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.774215 5 C s 167 -0.745638 6 C s
134 0.624927 5 C s 107 -0.611932 4 Si py
41 -0.574669 2 C py 163 -0.529324 6 C s
108 -0.494294 4 Si pz 42 -0.472249 2 C pz
253 0.451526 12 H s 243 -0.449182 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829965D+00
MO Center= 3.9D-01, 4.8D-01, -5.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.580091 4 Si py 134 0.578298 5 C s
45 -0.467403 2 C py 163 -0.467646 6 C s
112 0.433955 4 Si pz 336 0.429935 20 H px
167 0.426852 6 C s 326 -0.417882 19 H px
244 -0.412017 11 H s 254 0.410125 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843317D+00
MO Center= 1.5D+00, -4.0D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.908553 4 Si s 112 2.163346 4 Si pz
196 2.132849 7 C s 167 -2.081285 6 C s
68 2.064847 3 O s 138 -2.025290 5 C s
40 -1.853555 2 C px 111 -1.781782 4 Si py
14 -1.407090 1 C s 44 -1.243116 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947275D+00
MO Center= -7.6D-01, -8.3D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.411611 5 C s 167 -1.352183 6 C s
248 0.722339 11 H pz 257 0.700379 12 H py
260 -0.626530 12 H py 251 -0.614561 11 H pz
111 -0.594985 4 Si py 41 0.579060 2 C py
112 -0.504478 4 Si pz 37 -0.484549 2 C py
Vector 289 Occ=0.000000D+00 E= 3.965732D+00
MO Center= 1.1D+00, 6.2D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.794934 2 C s 14 -1.525727 1 C s
109 -1.365181 4 Si s 93 -0.878977 4 Si s
11 0.820008 1 C px 39 0.782968 2 C s
112 -0.721899 4 Si pz 167 0.642971 6 C s
111 0.603318 4 Si py 7 0.592778 1 C px
Vector 290 Occ=0.000000D+00 E= 3.971515D+00
MO Center= 1.0D+00, -2.3D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.858497 5 C s 167 -0.779283 6 C s
163 -0.565661 6 C s 243 -0.566770 11 H s
253 0.566632 12 H s 134 0.560935 5 C s
307 0.507610 17 H py 288 0.488524 15 H pz
164 0.472534 6 C px 178 0.467428 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998394D+00
MO Center= 2.3D-02, -1.6D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.926644 5 C s 163 -0.916364 6 C s
173 -0.422678 6 C dxz 143 -0.405098 5 C dxy
223 -0.406272 9 H s 170 0.398488 6 C pz
181 -0.398019 6 C dyz 233 0.392517 10 H s
140 0.379234 5 C py 179 0.375271 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.012872D+00
MO Center= -2.5D+00, -6.9D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.702932 1 C s 43 -4.021554 2 C s
93 3.802341 4 Si s 39 2.500307 2 C s
10 -1.945241 1 C s 72 -1.769964 3 O s
11 -1.753493 1 C px 40 -1.511778 2 C px
44 1.513611 2 C px 35 -1.374568 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027079D+00
MO Center= -1.4D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.818570 11 H s 254 -0.808579 12 H s
41 0.743870 2 C py 45 0.670989 2 C py
243 0.651336 11 H s 253 -0.646331 12 H s
42 0.602217 2 C pz 226 -0.557551 9 H px
46 0.546827 2 C pz 236 0.546987 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059000D+00
MO Center= 3.9D-01, 6.9D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.388140 6 C s 134 3.174573 5 C s
167 -2.514750 6 C s 138 2.331671 5 C s
107 -2.091765 4 Si py 108 -1.547503 4 Si pz
159 0.787132 6 C s 130 -0.745662 5 C s
169 -0.705125 6 C py 177 0.661525 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.074461D+00
MO Center= -1.9D+00, -5.5D-01, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.537144 3 O s 93 -2.393993 4 Si s
192 2.132050 7 C s 14 2.025069 1 C s
134 -1.778108 5 C s 108 1.629231 4 Si pz
43 -1.532870 2 C s 163 -1.436354 6 C s
196 1.424652 7 C s 73 1.413644 3 O px
Vector 296 Occ=0.000000D+00 E= 4.077836D+00
MO Center= -2.4D-01, -2.3D-01, 2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.705877 4 Si py 108 0.615138 4 Si pz
163 0.574778 6 C s 259 -0.514766 12 H px
12 -0.497630 1 C py 134 -0.460688 5 C s
249 0.462766 11 H px 256 0.453284 12 H px
234 0.427363 10 H s 229 -0.420968 9 H px
Vector 297 Occ=0.000000D+00 E= 4.081463D+00
MO Center= 7.1D-01, -3.1D-01, 4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.415179 7 C s 109 3.368078 4 Si s
196 3.108820 7 C s 138 -2.423443 5 C s
167 -2.398679 6 C s 39 -2.286884 2 C s
108 2.066910 4 Si pz 14 -1.807493 1 C s
107 -1.695069 4 Si py 134 -1.485228 5 C s
Vector 298 Occ=0.000000D+00 E= 4.089553D+00
MO Center= 7.5D-01, -1.4D-02, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.564382 4 Si s 14 -2.461074 1 C s
138 -2.418115 5 C s 167 -2.314111 6 C s
106 2.051293 4 Si px 93 -2.018946 4 Si s
43 1.844428 2 C s 72 1.751909 3 O s
73 1.532375 3 O px 39 1.211310 2 C s
Vector 299 Occ=0.000000D+00 E= 4.129283D+00
MO Center= -2.1D+00, -8.3D-01, 2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.446663 1 C s 109 -1.241086 4 Si s
196 -1.166018 7 C s 44 1.157171 2 C px
12 -1.002568 1 C py 112 -0.958362 4 Si pz
108 -0.937066 4 Si pz 111 0.935993 4 Si py
167 0.860700 6 C s 230 0.715662 9 H py
Vector 300 Occ=0.000000D+00 E= 4.129752D+00
MO Center= -2.1D+00, -1.5D-01, 8.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.380827 1 C s 109 -1.216285 4 Si s
196 -1.131611 7 C s 44 1.118428 2 C px
112 -1.082631 4 Si pz 13 0.999634 1 C pz
107 0.882328 4 Si py 138 0.824054 5 C s
241 -0.739890 10 H pz 238 0.727477 10 H pz
Vector 301 Occ=0.000000D+00 E= 4.140762D+00
MO Center= 1.4D+00, 7.3D-02, -8.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.383487 4 Si s 14 -1.529456 1 C s
138 -1.077861 5 C s 167 -1.045869 6 C s
106 0.957987 4 Si px 39 0.944894 2 C s
44 -0.885810 2 C px 108 0.816319 4 Si pz
93 -0.759936 4 Si s 40 0.750909 2 C px
Vector 302 Occ=0.000000D+00 E= 4.148428D+00
MO Center= 1.3D+00, 7.2D-01, -8.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.948389 7 C py 195 0.756791 7 C pz
107 -0.728333 4 Si py 108 -0.664657 4 Si pz
350 -0.603510 21 H py 135 -0.581097 5 C px
347 0.579086 21 H py 164 0.538670 6 C px
351 -0.495677 21 H pz 348 0.474031 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.156905D+00
MO Center= 6.8D-01, -4.8D-01, 8.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.093794 6 C px 135 -0.711512 5 C px
274 -0.649363 14 H s 136 0.614645 5 C py
314 0.512776 18 H s 319 -0.510985 18 H px
299 -0.498069 16 H px 253 0.493658 12 H s
296 0.465058 16 H px 316 0.450482 18 H px
Vector 304 Occ=0.000000D+00 E= 4.157769D+00
MO Center= 3.6D-01, 6.0D-01, -3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 1.001522 7 C px 109 -0.957647 4 Si s
93 -0.877965 4 Si s 135 -0.819620 5 C px
10 0.797593 1 C s 43 0.720793 2 C s
166 0.691965 6 C pz 339 -0.571358 20 H px
344 -0.561579 21 H s 68 0.546807 3 O s
Vector 305 Occ=0.000000D+00 E= 4.168371D+00
MO Center= 1.5D+00, 4.3D-01, -4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.299847 3 O s 93 -5.775834 4 Si s
106 4.138129 4 Si px 39 -2.985147 2 C s
73 1.884049 3 O px 109 1.884500 4 Si s
10 1.614933 1 C s 110 -1.449619 4 Si px
68 -1.352522 3 O s 167 -1.149225 6 C s
Vector 306 Occ=0.000000D+00 E= 4.202485D+00
MO Center= -1.4D+00, -6.3D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.271686 2 C s 43 2.802771 2 C s
68 -2.647817 3 O s 109 -2.153510 4 Si s
14 -2.079820 1 C s 93 -1.874762 4 Si s
42 -1.503410 2 C pz 41 1.224774 2 C py
10 -1.103633 1 C s 73 0.754801 3 O px
Vector 307 Occ=0.000000D+00 E= 4.206284D+00
MO Center= 1.3D+00, -9.6D-03, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.023541 6 C pz 136 0.892181 5 C py
137 -0.829275 5 C pz 138 -0.817708 5 C s
167 0.734717 6 C s 194 -0.700285 7 C py
165 -0.594607 6 C py 195 -0.560778 7 C pz
311 -0.520849 17 H pz 264 0.497444 13 H s
Vector 308 Occ=0.000000D+00 E= 4.250455D+00
MO Center= -1.5D+00, -2.7D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.215699 4 Si s 10 -2.558537 1 C s
109 2.170368 4 Si s 163 -1.729626 6 C s
134 -1.702175 5 C s 72 -1.346223 3 O s
14 -1.301979 1 C s 40 -1.281221 2 C px
196 0.980941 7 C s 108 0.960777 4 Si pz
Vector 309 Occ=0.000000D+00 E= 4.262908D+00
MO Center= 2.8D-01, -1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.840142 4 Si s 72 -2.397386 3 O s
39 1.368219 2 C s 109 1.220820 4 Si s
43 1.099674 2 C s 68 -1.041023 3 O s
92 -0.989181 4 Si s 10 0.943554 1 C s
119 -0.913021 4 Si dxx 124 -0.864575 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.274665D+00
MO Center= 1.2D+00, 9.3D-01, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.701286 7 C s 14 3.458640 1 C s
134 -2.610081 5 C s 43 -1.943523 2 C s
109 -1.943517 4 Si s 195 1.507059 7 C pz
137 1.301304 5 C pz 44 1.286880 2 C px
194 -1.128066 7 C py 112 -1.120451 4 Si pz
Vector 311 Occ=0.000000D+00 E= 4.276055D+00
MO Center= 1.5D+00, -5.1D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.976703 6 C s 134 -3.240218 5 C s
165 1.728689 6 C py 138 -1.402258 5 C s
167 1.328259 6 C s 136 1.238428 5 C py
104 1.171921 4 Si py 137 1.128136 5 C pz
166 0.812345 6 C pz 14 -0.768103 1 C s
Vector 312 Occ=0.000000D+00 E= 4.332990D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.148452 4 Si s 40 -3.025728 2 C px
109 2.886024 4 Si s 72 -1.622393 3 O s
10 -1.600625 1 C s 134 -1.490921 5 C s
138 -1.439310 5 C s 167 -1.410395 6 C s
163 -1.391251 6 C s 43 -1.336113 2 C s
Vector 313 Occ=0.000000D+00 E= 4.469197D+00
MO Center= 1.6D+00, -3.4D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.909496 5 C s 167 -4.763360 6 C s
130 1.514969 5 C s 159 -1.491815 6 C s
264 -1.326369 13 H s 294 1.304323 16 H s
284 -1.285382 15 H s 304 1.267088 17 H s
274 -1.257330 14 H s 165 1.240202 6 C py
Vector 314 Occ=0.000000D+00 E= 4.476244D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.404842 7 C s 112 2.834949 4 Si pz
167 -2.842822 6 C s 138 -2.780810 5 C s
111 -2.326304 4 Si py 192 -2.223013 7 C s
188 2.195840 7 C s 14 -2.179331 1 C s
43 1.982086 2 C s 206 1.769258 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.496320D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.454387 4 Si s 93 -5.200537 4 Si s
167 -5.195701 6 C s 138 -5.130476 5 C s
134 2.892171 5 C s 163 2.895915 6 C s
196 -2.621343 7 C s 159 -1.921384 6 C s
130 -1.907862 5 C s 165 1.777783 6 C py
Vector 316 Occ=0.000000D+00 E= 4.512242D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.678159 4 Si s 14 -3.720437 1 C s
93 -2.276089 4 Si s 138 -2.217024 5 C s
167 -2.217622 6 C s 43 -1.854653 2 C s
72 1.645406 3 O s 73 1.577912 3 O px
244 1.393082 11 H s 254 1.398311 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879289D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.788155 2 C s 109 -3.349586 4 Si s
14 -2.154306 1 C s 7 -1.498557 1 C px
36 -1.335575 2 C px 24 -1.241868 1 C dxx
53 1.204991 2 C dxx 6 -1.183688 1 C s
35 1.113381 2 C s 68 1.112751 3 O s
Vector 318 Occ=0.000000D+00 E= 5.030426D+00
MO Center= 1.2D+00, 5.9D-02, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.796619 6 C dyz 162 -0.751360 6 C pz
132 -0.703293 5 C py 146 -0.677336 5 C dyz
190 0.527642 7 C py 263 -0.513115 13 H s
293 0.504152 16 H s 268 0.476611 13 H pz
138 0.463716 5 C s 274 -0.456651 14 H s
Vector 319 Occ=0.000000D+00 E= 5.037244D+00
MO Center= 1.6D-02, -4.4D-01, 5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.674464 2 C py 253 -0.659911 12 H s
243 0.654676 11 H s 131 -0.628381 5 C px
160 0.614911 6 C px 38 0.544331 2 C pz
283 0.526707 15 H s 303 -0.521772 17 H s
286 -0.515534 15 H px 247 0.509964 11 H py
Vector 320 Occ=0.000000D+00 E= 5.038695D+00
MO Center= -1.1D-01, -3.6D-01, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.803505 5 C s 243 -0.780655 11 H s
253 0.765628 12 H s 37 -0.690498 2 C py
167 -0.643480 6 C s 131 -0.556129 5 C px
38 -0.552767 2 C pz 284 -0.523770 15 H s
286 -0.520038 15 H px 8 -0.502732 1 C py
Vector 321 Occ=0.000000D+00 E= 5.040350D+00
MO Center= 1.5D+00, 7.9D-01, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.133654 4 Si s 189 -1.032625 7 C px
196 0.896935 7 C s 43 -0.886449 2 C s
167 -0.877011 6 C s 346 -0.848203 21 H px
344 -0.779157 21 H s 138 -0.718186 5 C s
343 0.710895 21 H s 14 0.699063 1 C s
Vector 322 Occ=0.000000D+00 E= 5.064869D+00
MO Center= 9.4D-01, 1.0D+00, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.888261 7 C py 138 0.737009 5 C s
191 0.717299 7 C pz 327 0.698152 19 H py
201 -0.693915 7 C dxy 323 -0.687771 19 H s
333 0.666347 20 H s 338 0.654335 20 H pz
167 -0.638243 6 C s 324 0.529795 19 H s
Vector 323 Occ=0.000000D+00 E= 5.067409D+00
MO Center= 1.4D+00, 1.0D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.780933 4 Si s 196 -1.185429 7 C s
43 0.926003 2 C s 93 -0.871528 4 Si s
131 -0.747999 5 C px 112 -0.738427 4 Si pz
160 -0.731771 6 C px 189 -0.698341 7 C px
283 0.657246 15 H s 303 0.650739 17 H s
Vector 324 Occ=0.000000D+00 E= 5.069811D+00
MO Center= 2.6D-01, -3.9D-01, 3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.613978 4 Si s 14 -1.667434 1 C s
44 -1.222876 2 C px 112 0.991764 4 Si pz
167 -0.886967 6 C s 111 -0.866334 4 Si py
175 -0.839461 6 C dyz 162 0.794159 6 C pz
138 -0.776623 5 C s 192 0.740982 7 C s
Vector 325 Occ=0.000000D+00 E= 5.083183D+00
MO Center= -1.8D+00, -5.6D-01, 6.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.916047 4 Si s 68 -1.230610 3 O s
9 -0.940904 1 C pz 213 0.941869 8 H s
44 -0.882078 2 C px 43 -0.786401 2 C s
22 0.780963 1 C dyz 8 0.764074 1 C py
20 0.696563 1 C dxz 110 -0.623381 4 Si px
Vector 326 Occ=0.000000D+00 E= 5.112695D+00
MO Center= -2.6D+00, -5.4D-01, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.923585 1 C py 9 0.744974 1 C pz
237 0.707490 10 H py 228 0.683640 9 H pz
223 0.622063 9 H s 233 -0.620909 10 H s
244 0.600741 11 H s 254 -0.600264 12 H s
138 0.586017 5 C s 167 -0.575108 6 C s
Vector 327 Occ=0.000000D+00 E= 5.142850D+00
MO Center= -9.4D-01, 4.6D-02, -8.1D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.387557 6 C s 138 1.341217 5 C s
66 1.264409 3 O py 70 -1.098068 3 O py
67 1.019299 3 O pz 62 -0.972025 3 O py
245 -0.943645 11 H s 255 0.942588 12 H s
71 -0.883178 3 O pz 45 -0.842514 2 C py
Vector 328 Occ=0.000000D+00 E= 5.325053D+00
MO Center= -9.7D-01, 3.1D-02, -6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.378969 4 Si s 69 2.655571 3 O px
68 2.628406 3 O s 103 1.786508 4 Si px
119 -1.465536 4 Si dxx 65 -1.417156 3 O px
73 -1.372738 3 O px 196 -1.261665 7 C s
43 -1.160929 2 C s 72 -1.070718 3 O s
Vector 329 Occ=0.000000D+00 E= 5.706991D+00
MO Center= -1.0D+00, -6.5D-02, 5.2D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.223085 2 C s 93 3.217130 4 Si s
72 -2.447352 3 O s 109 1.569614 4 Si s
69 1.546005 3 O px 192 -1.423518 7 C s
65 -1.278401 3 O px 73 -1.137691 3 O px
67 1.033662 3 O pz 103 0.992928 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.987964D+00
MO Center= -8.6D-01, 6.5D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.646640 3 O s 93 1.629484 4 Si s
80 1.535319 3 O dyz 196 1.259571 7 C s
163 -1.055165 6 C s 134 -1.039845 5 C s
86 -0.994128 3 O dyz 78 -0.912731 3 O dxz
103 0.873482 4 Si px 43 -0.775399 2 C s
Vector 331 Occ=0.000000D+00 E= 7.014529D+00
MO Center= -8.5D-01, 6.9D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.397673 3 O dxy 78 1.135305 3 O dxz
83 -0.898097 3 O dxy 84 -0.728860 3 O dxz
104 0.609174 4 Si py 243 0.515046 11 H s
253 -0.506854 12 H s 105 0.499764 4 Si pz
54 0.447627 2 C dxy 81 0.432566 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.084924D+00
MO Center= -8.8D-01, 7.3D-02, -1.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.896882 3 O dyy 81 -0.881411 3 O dzz
77 0.665724 3 O dxy 85 -0.637379 3 O dyy
87 0.623939 3 O dzz 78 0.575390 3 O dxz
54 -0.520560 2 C dxy 83 -0.487140 3 O dxy
55 -0.429772 2 C dxz 84 -0.420680 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.382411D+00
MO Center= -8.6D-01, 8.9D-02, -1.3D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.859924 3 O s 109 -2.118464 4 Si s
103 1.287789 4 Si px 43 -1.198635 2 C s
78 1.144525 3 O dxz 84 -1.122936 3 O dxz
77 -0.984657 3 O dxy 83 0.961906 3 O dxy
80 0.833074 3 O dyz 86 -0.837227 3 O dyz
Vector 334 Occ=0.000000D+00 E= 7.443247D+00
MO Center= -8.4D-01, 7.6D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.845087 3 O px 43 1.348796 2 C s
14 -1.289513 1 C s 103 1.258574 4 Si px
92 -1.066993 4 Si s 35 1.017513 2 C s
72 -1.008760 3 O s 40 1.001774 2 C px
86 0.987879 3 O dyz 76 -0.958977 3 O dxx
Vector 335 Occ=0.000000D+00 E= 8.725718D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.340091 4 Si s 192 -4.462776 7 C s
134 -3.997784 5 C s 163 -3.999569 6 C s
92 3.205441 4 Si s 188 -2.564882 7 C s
119 -2.376569 4 Si dxx 72 -2.311668 3 O s
122 -2.208405 4 Si dyy 124 -2.217831 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.830849D+00
MO Center= -2.1D+00, -4.3D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.850283 1 C s 6 5.439498 1 C s
39 3.891989 2 C s 18 -2.650362 1 C dxx
21 -2.637239 1 C dyy 23 -2.637107 1 C dzz
35 2.450463 2 C s 109 -2.207612 4 Si s
14 2.174133 1 C s 192 2.143580 7 C s
Vector 337 Occ=0.000000D+00 E= 8.842379D+00
MO Center= -1.3D+00, -2.7D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.303731 2 C s 10 -5.892115 1 C s
35 3.188432 2 C s 6 -3.157568 1 C s
192 3.128995 7 C s 188 2.559572 7 C s
163 -2.397864 6 C s 134 -2.289468 5 C s
56 -2.205934 2 C dyy 58 -2.176812 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.856804D+00
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.225820 5 C s 163 -6.115517 6 C s
130 4.173017 5 C s 159 -4.120564 6 C s
142 -2.282534 5 C dxx 145 -2.286913 5 C dyy
147 -2.279575 5 C dzz 171 2.250305 6 C dxx
174 2.247039 6 C dyy 176 2.255606 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869292D+00
MO Center= 4.3D-02, 1.0D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.507330 2 C s 192 -5.581171 7 C s
188 -3.346656 7 C s 163 3.284693 6 C s
35 3.179689 2 C s 134 3.181775 5 C s
109 -3.133546 4 Si s 56 -2.343685 2 C dyy
58 -2.319635 2 C dzz 53 -2.293807 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.912970D+00
MO Center= 1.0D+00, 3.0D-01, -3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.452066 4 Si s 93 5.256033 4 Si s
92 3.580373 4 Si s 192 3.396899 7 C s
188 2.940026 7 C s 134 2.789889 5 C s
163 2.787126 6 C s 130 2.429369 5 C s
159 2.434521 6 C s 72 -2.217827 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156811D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.260518 4 Si py 98 1.107001 4 Si py
101 -1.017930 4 Si py 105 1.015984 4 Si pz
95 -0.930274 4 Si py 99 0.892049 4 Si pz
102 -0.820337 4 Si pz 167 -0.819962 6 C s
138 0.784251 5 C s 96 -0.749636 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161527D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.606628 4 Si s 196 2.123998 7 C s
112 1.828341 4 Si pz 167 -1.799151 6 C s
138 -1.789277 5 C s 14 -1.672196 1 C s
111 -1.495739 4 Si py 105 -1.286594 4 Si pz
44 -1.112809 2 C px 99 -1.087420 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.174061D+01
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.222294 4 Si s 103 -1.710567 4 Si px
97 -1.413467 4 Si px 100 1.386719 4 Si px
10 -1.330345 1 C s 109 1.279929 4 Si s
94 1.165642 4 Si px 68 -1.061107 3 O s
73 -1.034418 3 O px 72 -0.852338 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792418D+01
MO Center= -8.9D-01, 8.4D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512553 3 O s 68 7.479891 3 O s
72 -4.405511 3 O s 43 3.461794 2 C s
76 -3.328649 3 O dxx 79 -3.324207 3 O dyy
81 -3.324086 3 O dzz 82 -2.899821 3 O dxx
85 -2.912914 3 O dyy 87 -2.913256 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506339D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.208290 1 C s 6 4.395322 1 C s
39 4.112063 2 C s 109 -3.880347 4 Si s
134 -3.664149 5 C s 163 -3.632935 6 C s
2 -3.292889 1 C s 130 -2.239522 5 C s
159 -2.223776 6 C s 18 -2.032062 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518225D+01
MO Center= 9.2D-01, 1.1D+00, -1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.067041 7 C s 109 4.769730 4 Si s
188 4.684718 7 C s 184 -4.139028 7 C s
211 -2.992653 7 C dzz 209 -2.942671 7 C dyy
206 -2.847875 7 C dxx 200 -2.522579 7 C dxx
203 -2.523500 7 C dyy 205 -2.524629 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526090D+01
MO Center= -2.0D-01, -4.2D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.496680 6 C s 10 6.092545 1 C s
134 4.174321 5 C s 192 -3.963794 7 C s
6 3.190796 1 C s 159 2.898293 6 C s
14 2.781663 1 C s 2 -2.705840 1 C s
155 -2.704696 6 C s 196 -2.154074 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526525D+01
MO Center= 1.5D+00, -2.9D-02, 6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.133894 5 C s 163 -6.383848 6 C s
130 3.815365 5 C s 126 -3.522706 5 C s
159 -3.048314 6 C s 155 2.804723 6 C s
153 -2.657191 5 C dzz 148 -2.578550 5 C dxx
151 -2.526917 5 C dyy 142 -2.153239 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565306D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.150952 2 C s 31 -4.259214 2 C s
10 -4.104762 1 C s 35 3.943070 2 C s
53 -3.532101 2 C dxx 56 -3.511851 2 C dyy
58 -3.483862 2 C dzz 109 -3.169052 4 Si s
72 -2.755075 3 O s 50 -2.637100 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814023D+01
MO Center= -8.9D-01, 8.7D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.745650 3 O s 64 5.219227 3 O s
72 -4.974034 3 O s 60 -4.417486 3 O s
43 3.878976 2 C s 93 2.955951 4 Si s
59 2.730000 3 O s 85 -2.733215 3 O dyy
87 -2.737410 3 O dzz 82 -2.707692 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451856D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.275349 4 Si s 89 1.929103 4 Si s
90 -1.637200 4 Si s 88 -1.565713 4 Si s
109 1.134116 4 Si s 92 1.107931 4 Si s
72 -0.749920 3 O s 91 0.744725 4 Si s
119 -0.694728 4 Si dxx 122 -0.648465 4 Si dyy
center of mass
--------------
x = 0.02962818 y = 0.00127156 z = -0.00038532
moments of inertia (a.u.)
------------------
726.312825087739 -191.622374671623 216.730030138974
-191.622374671623 1470.352815231984 66.036538363764
216.730030138974 66.036538363764 1451.390438899083
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.143970 -1.090664 -1.090664 2.325299
1 0 1 0 -0.223663 0.406144 0.406144 -1.035951
1 0 0 1 0.282385 -0.546967 -0.546967 1.376319
2 2 0 0 -39.386611 -351.188557 -351.188557 662.990503
2 1 1 0 1.039447 -56.103743 -56.103743 113.246933
2 1 0 1 -1.264577 63.486524 63.486524 -128.237625
2 0 2 0 -40.086631 -134.478069 -134.478069 228.869506
2 0 1 1 -0.216480 19.466794 19.466794 -39.150068
2 0 0 2 -40.049278 -140.088341 -140.088341 240.127404
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.812948 -1.050885 1.150724 0.000650 -0.000028 0.000066
2 C -2.993463 -1.335592 1.578345 -0.001158 0.000535 -0.000691
3 O -1.659874 0.147126 -0.227001 0.001311 -0.000136 0.000159
4 Si 1.465339 0.383243 -0.436423 -0.001397 0.000236 -0.000303
5 C 2.832728 1.696287 2.572434 -0.000282 -0.000320 -0.000208
6 C 2.925870 -2.792329 -1.091373 -0.000305 0.000263 0.000243
7 C 2.040139 2.594332 -3.131674 -0.001309 -0.000462 0.000528
8 H -6.869715 -2.176229 2.521382 -0.000520 -0.000362 0.000445
9 H -6.321408 -1.681862 -0.743905 0.000046 -0.000267 -0.000359
10 H -6.376368 0.921069 1.351001 0.000026 0.000396 0.000182
11 H -2.447292 -3.325519 1.400103 0.000223 -0.000384 -0.000200
12 H -2.502205 -0.724593 3.495480 0.000214 0.000284 0.000369
13 H 2.534950 0.434375 4.177642 0.000051 -0.000258 0.000286
14 H 1.997607 3.524589 3.038555 -0.000080 0.000450 0.000088
15 H 4.870790 1.970116 2.377085 0.000640 0.000141 -0.000142
16 H 2.624504 -4.121368 0.458023 0.000047 -0.000228 0.000305
17 H 4.966544 -2.606464 -1.352061 0.000637 0.000123 -0.000143
18 H 2.149501 -3.632515 -2.808540 -0.000066 -0.000175 -0.000430
19 H 1.179002 4.435082 -2.783440 0.000172 0.000414 0.000131
20 H 1.263544 1.847082 -4.889459 0.000220 -0.000223 -0.000383
21 H 4.066138 2.886997 -3.410347 0.000882 0.000001 0.000055
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 48.19 |
----------------------------------------
| WALL | 0.04 | 48.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -563.89153392 -7.9D-05 0.00086 0.00023 0.01228 0.03602 1425.4
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 1.51657 -0.00028
2 Stretch 1 8 1.09245 0.00076
3 Stretch 1 9 1.09045 0.00040
4 Stretch 1 10 1.09043 0.00039
5 Stretch 2 3 1.42350 0.00004
6 Stretch 2 11 1.09603 0.00045
7 Stretch 2 12 1.09606 0.00048
8 Stretch 3 4 1.66220 -0.00079
9 Stretch 4 5 1.88190 0.00015
10 Stretch 4 6 1.88185 0.00015
11 Stretch 4 7 1.86970 -0.00043
12 Stretch 5 13 1.09193 0.00037
13 Stretch 5 14 1.09187 0.00045
14 Stretch 5 15 1.09309 0.00066
15 Stretch 6 16 1.09193 0.00037
16 Stretch 6 17 1.09309 0.00066
17 Stretch 6 18 1.09187 0.00045
18 Stretch 7 19 1.09108 0.00032
19 Stretch 7 20 1.09109 0.00033
20 Stretch 7 21 1.09323 0.00086
21 Bend 1 2 3 109.44056 0.00032
22 Bend 1 2 11 110.00059 -0.00003
23 Bend 1 2 12 110.00735 -0.00003
24 Bend 2 1 8 110.51073 0.00015
25 Bend 2 1 9 110.45795 -0.00012
26 Bend 2 1 10 110.46039 -0.00012
27 Bend 2 3 4 125.41006 0.00029
28 Bend 3 2 11 109.94264 -0.00016
29 Bend 3 2 12 109.93859 -0.00016
30 Bend 3 4 5 110.72606 0.00008
31 Bend 3 4 6 110.71861 0.00008
32 Bend 3 4 7 105.05590 0.00001
33 Bend 4 5 13 112.14154 0.00004
34 Bend 4 5 14 111.26423 0.00004
35 Bend 4 5 15 110.38338 -0.00007
36 Bend 4 6 16 112.14056 0.00004
37 Bend 4 6 17 110.40373 -0.00007
38 Bend 4 6 18 111.24506 0.00004
39 Bend 4 7 19 111.21757 0.00010
40 Bend 4 7 20 111.23880 0.00010
41 Bend 4 7 21 110.55423 -0.00024
42 Bend 5 4 6 109.12382 -0.00009
43 Bend 5 4 7 110.59741 -0.00004
44 Bend 6 4 7 110.58002 -0.00004
45 Bend 8 1 9 108.49524 -0.00001
46 Bend 8 1 10 108.49144 -0.00002
47 Bend 9 1 10 108.35618 0.00013
48 Bend 11 2 12 107.48920 0.00005
49 Bend 13 5 14 107.92343 0.00001
50 Bend 13 5 15 107.27903 0.00001
51 Bend 14 5 15 107.65228 -0.00002
52 Bend 16 6 17 107.27768 0.00000
53 Bend 16 6 18 107.91940 0.00001
54 Bend 17 6 18 107.65790 -0.00002
55 Bend 19 7 20 108.07317 0.00005
56 Bend 19 7 21 107.81202 -0.00001
57 Bend 20 7 21 107.80114 -0.00001
58 Torsion 1 2 3 4 179.98048 0.00000
59 Torsion 2 3 4 5 -60.20709 0.00001
60 Torsion 2 3 4 6 60.96569 0.00001
61 Torsion 2 3 4 7 -179.63299 0.00001
62 Torsion 3 2 1 8 -179.96983 0.00000
63 Torsion 3 2 1 9 59.96044 0.00000
64 Torsion 3 2 1 10 -59.90326 -0.00000
65 Torsion 3 4 5 13 64.36477 0.00005
66 Torsion 3 4 5 14 -56.62413 -0.00001
67 Torsion 3 4 5 15 -176.07847 0.00004
68 Torsion 3 4 6 16 -64.19598 -0.00005
69 Torsion 3 4 6 17 176.23581 -0.00004
70 Torsion 3 4 6 18 56.77347 0.00001
71 Torsion 3 4 7 19 59.73536 0.00010
72 Torsion 3 4 7 20 -60.79048 -0.00011
73 Torsion 3 4 7 21 179.47234 -0.00000
74 Torsion 4 3 2 11 -59.09490 0.00007
75 Torsion 4 3 2 12 59.05003 -0.00007
76 Torsion 5 4 6 16 57.91928 0.00004
77 Torsion 5 4 6 17 -61.64894 0.00006
78 Torsion 5 4 6 18 178.88872 0.00011
79 Torsion 5 4 7 19 -59.77641 0.00001
80 Torsion 5 4 7 20 179.69776 -0.00019
81 Torsion 5 4 7 21 59.96057 -0.00009
82 Torsion 6 4 5 13 -57.74600 -0.00004
83 Torsion 6 4 5 14 -178.73489 -0.00011
84 Torsion 6 4 5 15 61.81077 -0.00006
85 Torsion 6 4 7 19 179.22920 0.00018
86 Torsion 6 4 7 20 58.70336 -0.00002
87 Torsion 6 4 7 21 -61.03382 0.00008
88 Torsion 7 4 5 13 -179.60091 0.00010
89 Torsion 7 4 5 14 59.41019 0.00003
90 Torsion 7 4 5 15 -60.04415 0.00008
91 Torsion 7 4 6 16 179.78471 -0.00009
92 Torsion 7 4 6 17 60.21649 -0.00008
93 Torsion 7 4 6 18 -59.24585 -0.00003
94 Torsion 8 1 2 11 59.14072 0.00002
95 Torsion 8 1 2 12 -59.08112 -0.00001
96 Torsion 9 1 2 11 -60.92901 0.00002
97 Torsion 9 1 2 12 -179.15085 -0.00001
98 Torsion 10 1 2 11 179.20729 0.00001
99 Torsion 10 1 2 12 60.98545 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1428.7
Time prior to 1st pass: 1428.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915411843 -9.68D+02 4.24D-05 7.77D-05 1453.4
d= 0,ls=0.0,diis 2 -563.8915522505 -1.11D-05 1.89D-05 1.04D-05 1477.7
d= 0,ls=0.0,diis 3 -563.8915516844 5.66D-07 7.28D-06 1.81D-05 1502.4
Total DFT energy = -563.891551684378
One electron energy = -1575.301759801937
Coulomb energy = 668.997306173527
Exchange-Corr. energy = -62.075089939595
Nuclear repulsion energy = 404.487991883626
Numeric. integr. density = 66.000005945848
Total iterative time = 73.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609358D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911056D+01
MO Center= -8.8D-01, 7.8D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463120 3 O s
68 0.043016 3 O s 72 -0.029345 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022197D+01
MO Center= -1.6D+00, -7.1D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453083 2 C s
39 0.088243 2 C s 109 -0.025945 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016013D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453104 1 C s
10 0.067172 1 C s 6 0.031491 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014565D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565164 5 C s 126 0.453064 5 C s
134 0.070436 5 C s 130 0.027909 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014559D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565164 6 C s 155 0.453065 6 C s
163 0.070319 6 C s 159 0.027944 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014309D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453079 7 C s
192 0.069493 7 C s 188 0.028170 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263459D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566478 4 Si s 90 0.540474 4 Si s
89 -0.304227 4 Si s 88 -0.117009 4 Si s
93 0.046247 4 Si s 109 0.026452 4 Si s
92 0.025097 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623165D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684499 4 Si px 94 0.401862 4 Si px
100 0.063989 4 Si px 98 0.051329 4 Si py
99 -0.043690 4 Si pz 109 0.030411 4 Si s
95 0.030141 4 Si py 96 -0.025659 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621005D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538977 4 Si pz 98 -0.422381 4 Si py
96 0.316533 4 Si pz 95 -0.248059 4 Si py
97 0.066116 4 Si px 102 0.049667 4 Si pz
94 0.038817 4 Si px 101 -0.038931 4 Si py
109 0.026013 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.620915D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.540654 4 Si py 99 0.425341 4 Si pz
95 0.317478 4 Si py 96 0.249764 4 Si pz
101 0.049494 4 Si py 102 0.038931 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000728D+00
MO Center= -9.0D-01, -6.5D-02, 5.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505960 3 O s 68 0.381820 3 O s
60 -0.172753 3 O s 35 0.145415 2 C s
93 0.129892 4 Si s 59 -0.112117 3 O s
39 0.087006 2 C s 72 -0.078297 3 O s
31 -0.064976 2 C s 91 -0.057068 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.512183D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333165 1 C s 35 0.289521 2 C s
68 -0.144326 3 O s 64 -0.134379 3 O s
10 0.130177 1 C s 2 -0.124048 1 C s
93 -0.123394 4 Si s 31 -0.101268 2 C s
92 -0.087039 4 Si s 1 -0.083195 1 C s
Vector 14 Occ=2.000000D+00 E=-7.116064D-01
MO Center= 1.1D+00, 1.5D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.244139 5 C s 159 0.243674 6 C s
188 0.225058 7 C s 92 0.187330 4 Si s
91 -0.107901 4 Si s 134 0.106411 5 C s
163 0.106280 6 C s 6 0.102100 1 C s
192 0.096628 7 C s 109 0.089582 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.812078D-01
MO Center= 1.6D+00, -2.8D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.327900 5 C s 159 -0.320163 6 C s
126 -0.117712 5 C s 155 0.114952 6 C s
134 0.114151 5 C s 163 -0.111593 6 C s
125 -0.078274 5 C s 273 0.077328 14 H s
283 0.077642 15 H s 154 0.076439 6 C s
Vector 16 Occ=2.000000D+00 E=-6.803227D-01
MO Center= 1.2D+00, 8.3D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.377461 7 C s 159 -0.188381 6 C s
130 -0.174129 5 C s 184 -0.135645 7 C s
192 0.129918 7 C s 183 -0.090185 7 C s
343 0.090124 21 H s 323 0.088166 19 H s
333 0.088118 20 H s 322 0.076560 19 H s
Vector 17 Occ=2.000000D+00 E=-6.151395D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.314929 2 C s 6 -0.274921 1 C s
68 -0.137357 3 O s 93 -0.134594 4 Si s
64 -0.111525 3 O s 31 -0.106370 2 C s
243 0.099175 11 H s 253 0.099149 12 H s
2 0.096526 1 C s 10 -0.089920 1 C s
Vector 18 Occ=2.000000D+00 E=-5.150551D-01
MO Center= -7.6D-01, -2.4D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.244151 4 Si s 65 0.232848 3 O px
92 0.221498 4 Si s 69 0.218389 3 O px
109 0.167331 4 Si s 61 0.158171 3 O px
38 0.149178 2 C pz 91 -0.146922 4 Si s
37 -0.120176 2 C py 43 -0.103562 2 C s
Vector 19 Occ=2.000000D+00 E=-4.715655D-01
MO Center= -1.7D+00, -5.9D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183347 2 C py 38 0.147761 2 C pz
243 -0.142964 11 H s 253 0.142969 12 H s
33 0.129779 2 C py 66 0.112496 3 O py
8 0.111928 1 C py 34 0.104591 2 C pz
242 -0.101879 11 H s 252 0.101876 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315551D-01
MO Center= 8.4D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292215 4 Si s 109 0.253580 4 Si s
91 -0.148957 4 Si s 161 0.140241 6 C py
133 -0.132337 5 C pz 103 0.118866 4 Si px
138 -0.107861 5 C s 165 0.107866 6 C py
167 -0.107792 6 C s 137 -0.102070 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231666D-01
MO Center= -5.6D-01, -2.5D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.176911 2 C px 7 -0.157780 1 C px
67 0.143577 3 O pz 71 0.123225 3 O pz
32 0.119870 2 C px 66 -0.114853 3 O py
40 0.112000 2 C px 3 -0.109435 1 C px
162 0.101314 6 C pz 63 0.098461 3 O pz
Vector 22 Occ=2.000000D+00 E=-4.108482D-01
MO Center= 9.8D-01, 6.5D-01, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159247 7 C py 333 -0.152052 20 H s
323 0.150495 19 H s 191 0.129876 7 C pz
186 0.114791 7 C py 332 -0.106252 20 H s
322 0.105212 19 H s 162 0.103028 6 C pz
194 0.100389 7 C py 263 -0.098326 13 H s
Vector 23 Occ=2.000000D+00 E=-4.059209D-01
MO Center= 8.4D-01, -1.9D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.150528 6 C pz 132 0.145660 5 C py
273 0.145180 14 H s 313 0.144467 18 H s
158 -0.108389 6 C pz 128 0.105102 5 C py
272 0.102931 14 H s 312 0.102439 18 H s
166 -0.096125 6 C pz 36 0.094517 2 C px
Vector 24 Occ=2.000000D+00 E=-4.047525D-01
MO Center= -2.1D-01, -1.2D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.154440 8 H s 92 0.146468 4 Si s
189 -0.121935 7 C px 343 -0.117579 21 H s
131 -0.112444 5 C px 160 -0.112606 6 C px
283 -0.112483 15 H s 9 -0.111607 1 C pz
212 -0.111346 8 H s 303 -0.111758 17 H s
Vector 25 Occ=2.000000D+00 E=-3.954123D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173179 6 C px 131 0.171774 5 C px
303 -0.165459 17 H s 283 0.163318 15 H s
156 -0.123866 6 C px 127 0.122884 5 C px
164 -0.117415 6 C px 302 -0.117475 17 H s
135 0.116657 5 C px 282 0.115961 15 H s
Vector 26 Occ=2.000000D+00 E=-3.870248D-01
MO Center= 7.4D-01, 5.9D-01, -6.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.209909 7 C px 343 0.177386 21 H s
185 0.148991 7 C px 193 0.148065 7 C px
342 0.130145 21 H s 36 -0.116016 2 C px
40 -0.092003 2 C px 7 0.091422 1 C px
131 -0.088156 5 C px 283 -0.086492 15 H s
Vector 27 Occ=2.000000D+00 E=-3.837416D-01
MO Center= 1.2D+00, 3.2D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159262 6 C pz 132 0.150926 5 C py
190 -0.138155 7 C py 333 0.130632 20 H s
323 -0.128591 19 H s 313 -0.122151 18 H s
273 0.121273 14 H s 166 0.120371 6 C pz
263 -0.115828 13 H s 293 0.115673 16 H s
Vector 28 Occ=2.000000D+00 E=-3.744950D-01
MO Center= -1.5D+00, -2.6D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.175583 8 H s 9 0.160830 1 C pz
8 -0.130202 1 C py 92 0.124838 4 Si s
212 0.123156 8 H s 65 -0.117244 3 O px
5 0.115647 1 C pz 69 -0.114584 3 O px
13 0.108476 1 C pz 233 -0.101660 10 H s
Vector 29 Occ=2.000000D+00 E=-3.693577D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173986 1 C py 223 -0.163611 9 H s
233 0.163249 10 H s 9 0.140568 1 C pz
4 0.124105 1 C py 222 -0.120132 9 H s
12 0.119339 1 C py 232 0.119879 10 H s
66 -0.116668 3 O py 70 -0.111059 3 O py
Vector 30 Occ=2.000000D+00 E=-3.188046D-01
MO Center= -3.1D-01, 2.5D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.218225 3 O px 65 0.197374 3 O px
191 -0.157113 7 C pz 7 0.144878 1 C px
61 0.134769 3 O px 72 -0.132511 3 O s
105 0.130940 4 Si pz 190 0.128453 7 C py
195 -0.124160 7 C pz 36 -0.120482 2 C px
Vector 31 Occ=2.000000D+00 E=-3.158781D-01
MO Center= 3.6D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.161875 6 C py 104 0.149890 4 Si py
133 -0.144746 5 C pz 165 -0.129078 6 C py
66 0.121794 3 O py 70 0.121109 3 O py
105 0.120658 4 Si pz 137 -0.115620 5 C pz
157 -0.106240 6 C py 101 0.099988 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.900096D-01
MO Center= 2.2D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205807 2 C s 69 -0.172718 3 O px
65 -0.160342 3 O px 14 -0.151967 1 C s
71 -0.151877 3 O pz 191 -0.146600 7 C pz
67 -0.145648 3 O pz 195 -0.122795 7 C pz
190 0.120145 7 C py 70 0.118183 3 O py
Vector 33 Occ=2.000000D+00 E=-2.698575D-01
MO Center= -1.8D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.251866 3 O py 66 0.250456 3 O py
67 0.201567 3 O pz 71 0.202508 3 O pz
62 0.173092 3 O py 63 0.139295 3 O pz
161 0.130128 6 C py 133 0.122101 5 C pz
120 -0.112217 4 Si dxy 165 0.107711 6 C py
Vector 34 Occ=0.000000D+00 E=-1.342985D-02
MO Center= 9.9D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.202607 4 Si s 14 1.472981 1 C s
285 -1.084473 15 H s 305 -1.088356 17 H s
265 -0.945081 13 H s 295 -0.940921 16 H s
345 -0.918992 21 H s 110 0.867138 4 Si px
275 -0.798814 14 H s 315 -0.791538 18 H s
Vector 35 Occ=0.000000D+00 E= 3.045015D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.805500 1 C s 109 -4.074903 4 Si s
215 -1.407454 8 H s 345 1.371223 21 H s
110 -1.192483 4 Si px 305 1.121076 17 H s
285 1.114886 15 H s 196 -0.992799 7 C s
245 -0.923689 11 H s 255 -0.923809 12 H s
Vector 36 Occ=0.000000D+00 E= 9.311891D-03
MO Center= 6.6D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.856404 6 C s 138 2.806543 5 C s
275 -1.647282 14 H s 315 1.637075 18 H s
295 0.984091 16 H s 305 0.984441 17 H s
285 -0.975978 15 H s 265 -0.955005 13 H s
111 0.932999 4 Si py 245 0.800317 11 H s
Vector 37 Occ=0.000000D+00 E= 9.822572D-03
MO Center= -4.7D-01, 1.9D-01, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.557425 1 C s 43 -2.287948 2 C s
196 2.108677 7 C s 325 -1.458956 19 H s
335 -1.460393 20 H s 265 1.296052 13 H s
295 1.266335 16 H s 138 -1.230242 5 C s
225 -1.155241 9 H s 112 -1.144477 4 Si pz
Vector 38 Occ=0.000000D+00 E= 2.699528D-02
MO Center= 8.1D-01, 1.6D-01, -1.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.748431 1 C s 43 -4.661330 2 C s
109 4.608663 4 Si s 196 -4.158752 7 C s
285 -2.438214 15 H s 305 -2.423725 17 H s
245 1.249771 11 H s 255 1.255592 12 H s
325 1.192851 19 H s 335 1.186011 20 H s
Vector 39 Occ=0.000000D+00 E= 3.029102D-02
MO Center= 1.9D-02, 1.4D-01, -1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.802793 21 H s 215 2.309226 8 H s
112 2.210520 4 Si pz 109 2.186053 4 Si s
275 -2.071683 14 H s 315 -2.055390 18 H s
196 -1.829065 7 C s 111 -1.787941 4 Si py
14 -1.432716 1 C s 44 -1.435706 2 C px
Vector 40 Occ=0.000000D+00 E= 3.488774D-02
MO Center= -2.7D-01, -3.4D-01, 3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.623688 6 C s 138 3.547362 5 C s
245 -2.429744 11 H s 255 2.440298 12 H s
305 2.202502 17 H s 285 -2.188059 15 H s
225 -1.711884 9 H s 235 1.672229 10 H s
265 -1.274371 13 H s 295 1.247003 16 H s
Vector 41 Occ=0.000000D+00 E= 3.852579D-02
MO Center= 2.2D-01, 3.7D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.792619 19 H s 335 -2.788141 20 H s
138 2.551652 5 C s 167 -2.433515 6 C s
315 -1.901100 18 H s 275 1.849200 14 H s
255 -1.795308 12 H s 245 1.770023 11 H s
111 -1.720107 4 Si py 112 -1.416781 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.128108D-02
MO Center= 1.9D-02, -5.0D-01, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.864624 1 C s 43 -6.914716 2 C s
44 2.673791 2 C px 265 -2.604423 13 H s
295 -2.538399 16 H s 275 2.170451 14 H s
315 2.140113 18 H s 109 -1.844313 4 Si s
245 1.820920 11 H s 255 1.791602 12 H s
Vector 43 Occ=0.000000D+00 E= 4.990443D-02
MO Center= -1.4D+00, -4.9D-01, 5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.126792 4 Si s 43 -8.063674 2 C s
215 -3.625666 8 H s 14 3.554067 1 C s
196 -3.220021 7 C s 275 -2.420189 14 H s
315 -2.358692 18 H s 255 1.448271 12 H s
245 1.395313 11 H s 225 1.230563 9 H s
Vector 44 Occ=0.000000D+00 E= 5.940235D-02
MO Center= 5.2D-01, 5.5D-01, -6.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.827590 4 Si s 43 -6.053368 2 C s
345 -4.317791 21 H s 14 3.600642 1 C s
167 -2.972808 6 C s 138 -2.952612 5 C s
295 -2.145139 16 H s 112 2.086574 4 Si pz
265 -2.085957 13 H s 215 2.072835 8 H s
Vector 45 Occ=0.000000D+00 E= 6.294584D-02
MO Center= 2.8D-01, -6.3D-02, 6.3D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.886224 17 H s 285 3.831396 15 H s
225 -2.368101 9 H s 235 2.355397 10 H s
275 -1.809453 14 H s 315 1.811222 18 H s
295 1.634003 16 H s 265 -1.619304 13 H s
168 1.370309 6 C px 139 -1.353849 5 C px
Vector 46 Occ=0.000000D+00 E= 7.104820D-02
MO Center= 1.5D-01, 6.1D-01, -7.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.825187 20 H s 325 -3.788062 19 H s
275 3.620330 14 H s 315 -3.637887 18 H s
255 -2.204699 12 H s 245 2.180778 11 H s
138 -1.997942 5 C s 167 1.867150 6 C s
265 -1.702349 13 H s 295 1.686795 16 H s
Vector 47 Occ=0.000000D+00 E= 7.195322D-02
MO Center= 1.6D-01, -1.4D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.610282 4 Si s 43 2.911701 2 C s
72 -2.684262 3 O s 285 -2.249686 15 H s
305 -2.219075 17 H s 106 -1.547559 4 Si px
215 1.295612 8 H s 295 1.299301 16 H s
265 1.214600 13 H s 14 -1.190843 1 C s
Vector 48 Occ=0.000000D+00 E= 7.362164D-02
MO Center= 1.8D+00, 2.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.137726 4 Si s 138 -7.508812 5 C s
167 -7.323078 6 C s 110 6.271237 4 Si px
196 -4.186926 7 C s 285 -3.625045 15 H s
305 -3.556276 17 H s 14 -2.907680 1 C s
345 -2.365945 21 H s 169 -2.124125 6 C py
Vector 49 Occ=0.000000D+00 E= 7.621723D-02
MO Center= -4.5D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.680774 11 H s 255 -4.662204 12 H s
265 4.505159 13 H s 295 -4.371512 16 H s
225 -3.029897 9 H s 235 3.030102 10 H s
167 2.641317 6 C s 45 2.285406 2 C py
138 -2.067471 5 C s 16 -1.764300 1 C py
Vector 50 Occ=0.000000D+00 E= 8.252787D-02
MO Center= -3.2D-01, -2.0D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.398394 4 Si s 110 4.970722 4 Si px
43 4.298470 2 C s 14 -3.465613 1 C s
345 -2.995912 21 H s 196 -2.857182 7 C s
46 -2.488201 2 C pz 138 -2.347228 5 C s
167 -2.263155 6 C s 45 1.998849 2 C py
Vector 51 Occ=0.000000D+00 E= 9.236616D-02
MO Center= 1.1D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.260553 4 Si pz 111 -9.874047 4 Si py
109 8.574850 4 Si s 14 -7.242019 1 C s
196 3.997514 7 C s 167 -3.975327 6 C s
138 -3.920369 5 C s 335 3.929961 20 H s
44 -3.892865 2 C px 265 -3.904815 13 H s
Vector 52 Occ=0.000000D+00 E= 9.627436D-02
MO Center= 5.2D-01, -3.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.789768 2 C s 110 6.197728 4 Si px
109 4.002973 4 Si s 112 -3.923566 4 Si pz
14 -3.254331 1 C s 345 -3.155412 21 H s
315 -2.350202 18 H s 111 2.217299 4 Si py
15 -1.952776 1 C px 169 -1.872148 6 C py
Vector 53 Occ=0.000000D+00 E= 9.665553D-02
MO Center= -7.3D-02, 3.1D-02, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.110092 4 Si py 112 4.686244 4 Si pz
275 -3.339658 14 H s 315 2.934121 18 H s
295 2.127937 16 H s 265 -1.870672 13 H s
325 -1.798760 19 H s 335 1.736642 20 H s
225 1.124716 9 H s 235 -1.103169 10 H s
Vector 54 Occ=0.000000D+00 E= 1.009899D-01
MO Center= 8.3D-01, 4.8D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.013067 4 Si s 112 4.318928 4 Si pz
138 -4.180144 5 C s 167 -3.913696 6 C s
196 -3.785198 7 C s 43 -3.121713 2 C s
110 3.078815 4 Si px 141 2.946989 5 C pz
265 -2.957643 13 H s 111 -2.886284 4 Si py
Vector 55 Occ=0.000000D+00 E= 1.035820D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.356906 6 C s 138 5.113806 5 C s
111 -2.869672 4 Si py 295 -2.484052 16 H s
169 -2.417130 6 C py 285 -2.380606 15 H s
112 -2.291214 4 Si pz 141 -2.224006 5 C pz
265 2.209604 13 H s 305 2.209900 17 H s
Vector 56 Occ=0.000000D+00 E= 1.121682D-01
MO Center= -4.8D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.485837 1 C s 109 12.773129 4 Si s
43 -7.704235 2 C s 15 3.057646 1 C px
44 2.914909 2 C px 245 -2.618253 11 H s
255 -2.530488 12 H s 112 2.276220 4 Si pz
315 -2.043871 18 H s 275 -2.027685 14 H s
Vector 57 Occ=0.000000D+00 E= 1.210587D-01
MO Center= -1.8D+00, -2.1D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.891815 4 Si s 14 -9.956119 1 C s
44 -8.364165 2 C px 43 8.077092 2 C s
15 -5.622679 1 C px 225 -2.898646 9 H s
235 -2.701114 10 H s 17 -2.667823 1 C pz
345 -2.448300 21 H s 295 -2.262640 16 H s
Vector 58 Occ=0.000000D+00 E= 1.234601D-01
MO Center= -7.4D-01, -4.7D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.997703 4 Si py 235 -3.638525 10 H s
225 3.397420 9 H s 16 3.374514 1 C py
112 3.351585 4 Si pz 305 2.925701 17 H s
285 -2.767610 15 H s 17 2.459393 1 C pz
45 -2.423105 2 C py 168 -2.290786 6 C px
Vector 59 Occ=0.000000D+00 E= 1.278643D-01
MO Center= 6.9D-02, -1.1D-01, 1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.581720 4 Si s 43 -11.709558 2 C s
110 4.806647 4 Si px 345 -4.239090 21 H s
285 -4.105867 15 H s 305 -4.058870 17 H s
167 -3.692417 6 C s 138 -3.648608 5 C s
255 3.373382 12 H s 245 3.327625 11 H s
Vector 60 Occ=0.000000D+00 E= 1.356757D-01
MO Center= -9.3D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.611760 1 C s 196 -5.710908 7 C s
265 3.125160 13 H s 215 -3.084155 8 H s
295 3.073941 16 H s 255 2.899383 12 H s
245 2.881514 11 H s 110 2.440253 4 Si px
285 -2.400896 15 H s 305 -2.353464 17 H s
Vector 61 Occ=0.000000D+00 E= 1.412588D-01
MO Center= 4.5D-01, -5.8D-01, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.062266 5 C s 167 -10.920887 6 C s
111 -5.339315 4 Si py 112 -4.545516 4 Si pz
245 2.959278 11 H s 255 -2.963078 12 H s
295 2.925274 16 H s 265 -2.872183 13 H s
335 -1.920109 20 H s 325 1.885637 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466691D-01
MO Center= -2.4D-01, 5.3D-01, -4.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.090316 6 C s 138 5.995561 5 C s
325 5.130540 19 H s 335 -4.942183 20 H s
112 -4.616796 4 Si pz 111 -3.825192 4 Si py
275 3.418484 14 H s 235 3.296292 10 H s
225 -3.201370 9 H s 245 -3.214804 11 H s
Vector 63 Occ=0.000000D+00 E= 1.467929D-01
MO Center= -8.2D-01, -3.2D-01, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.860907 1 C s 43 -9.992779 2 C s
44 9.406991 2 C px 109 8.695153 4 Si s
138 -7.215817 5 C s 167 -6.371683 6 C s
110 5.790541 4 Si px 315 4.754395 18 H s
215 -4.312248 8 H s 275 4.259095 14 H s
Vector 64 Occ=0.000000D+00 E= 1.483308D-01
MO Center= 1.2D+00, 5.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.334491 2 C s 196 -14.550764 7 C s
14 -9.052199 1 C s 112 -7.716403 4 Si pz
111 6.969913 4 Si py 110 5.602628 4 Si px
167 5.029039 6 C s 138 4.169674 5 C s
335 3.221109 20 H s 305 -3.126850 17 H s
Vector 65 Occ=0.000000D+00 E= 1.537172D-01
MO Center= -9.7D-01, 3.0D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.760508 1 C s 43 -10.586065 2 C s
109 6.712530 4 Si s 110 5.000616 4 Si px
44 4.250324 2 C px 15 4.137078 1 C px
167 -3.980981 6 C s 215 3.973977 8 H s
138 -3.929449 5 C s 196 -3.748808 7 C s
Vector 66 Occ=0.000000D+00 E= 1.579945D-01
MO Center= 8.0D-01, -4.4D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.875088 2 C s 14 -12.137088 1 C s
112 -9.148243 4 Si pz 111 8.498098 4 Si py
345 -6.114238 21 H s 295 5.846960 16 H s
265 5.810648 13 H s 110 5.034717 4 Si px
245 -4.863233 11 H s 196 -4.759328 7 C s
Vector 67 Occ=0.000000D+00 E= 1.585084D-01
MO Center= 8.3D-01, -1.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.652813 14 H s 315 -6.416902 18 H s
255 -6.218925 12 H s 112 -5.785781 4 Si pz
245 5.292087 11 H s 140 -4.559147 5 C py
111 -4.424092 4 Si py 170 -3.772747 6 C pz
305 -3.262459 17 H s 285 3.191662 15 H s
Vector 68 Occ=0.000000D+00 E= 1.668554D-01
MO Center= 6.9D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.973097 5 C s 167 -10.890247 6 C s
169 -4.888233 6 C py 141 -4.269954 5 C pz
45 -3.753077 2 C py 140 -3.622606 5 C py
315 -3.146144 18 H s 46 -3.033677 2 C pz
275 2.997140 14 H s 170 -2.770495 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.706147D-01
MO Center= -1.2D+00, -1.1D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -22.475984 4 Si s 43 20.690262 2 C s
196 13.236605 7 C s 14 -12.793835 1 C s
345 4.809958 21 H s 275 4.219148 14 H s
197 -3.899089 7 C px 315 3.782384 18 H s
215 3.429662 8 H s 112 2.967046 4 Si pz
Vector 70 Occ=0.000000D+00 E= 1.721614D-01
MO Center= 8.4D-01, 2.7D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 52.447120 4 Si s 138 -15.429404 5 C s
14 -13.931215 1 C s 167 -13.178359 6 C s
196 -12.840690 7 C s 112 11.462476 4 Si pz
111 -9.144310 4 Si py 140 7.003678 5 C py
44 -6.491846 2 C px 305 -5.382807 17 H s
Vector 71 Occ=0.000000D+00 E= 1.726302D-01
MO Center= 9.9D-01, -3.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.454345 4 Si s 167 -8.484621 6 C s
170 -6.466507 6 C pz 295 6.032135 16 H s
265 -5.432511 13 H s 315 -5.384222 18 H s
196 -5.305571 7 C s 198 5.207311 7 C py
325 -4.905880 19 H s 335 4.532690 20 H s
Vector 72 Occ=0.000000D+00 E= 1.815837D-01
MO Center= 1.2D+00, 7.8D-01, -8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.930296 4 Si s 112 17.718255 4 Si pz
167 -14.856699 6 C s 111 -14.655919 4 Si py
138 -14.358161 5 C s 14 -13.139289 1 C s
196 10.826868 7 C s 44 -8.517004 2 C px
325 5.999747 19 H s 43 5.806187 2 C s
Vector 73 Occ=0.000000D+00 E= 1.839726D-01
MO Center= 3.3D-01, 2.8D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.465544 4 Si px 197 -5.088818 7 C px
106 -3.813806 4 Si px 168 -3.532554 6 C px
139 -3.386063 5 C px 44 -2.923416 2 C px
138 2.813891 5 C s 15 2.589709 1 C px
167 2.526329 6 C s 109 -2.347501 4 Si s
Vector 74 Occ=0.000000D+00 E= 1.843439D-01
MO Center= 3.7D-01, -2.3D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.891404 17 H s 285 6.616169 15 H s
265 -4.351883 13 H s 168 4.115886 6 C px
139 -4.066612 5 C px 138 -3.885698 5 C s
109 3.748855 4 Si s 245 -3.752050 11 H s
295 3.704160 16 H s 45 -3.571864 2 C py
Vector 75 Occ=0.000000D+00 E= 1.866692D-01
MO Center= 4.0D-01, -9.8D-02, 9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.201643 4 Si s 138 -24.964271 5 C s
167 -25.019822 6 C s 43 -16.738245 2 C s
112 11.404808 4 Si pz 111 -9.248825 4 Si py
169 -8.486787 6 C py 141 7.888419 5 C pz
110 6.720013 4 Si px 295 -6.092883 16 H s
Vector 76 Occ=0.000000D+00 E= 1.919912D-01
MO Center= -2.4D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.828780 5 C s 167 -7.280865 6 C s
335 -5.574479 20 H s 325 5.315487 19 H s
245 2.935475 11 H s 255 -2.786072 12 H s
315 2.790432 18 H s 198 -2.716920 7 C py
275 -2.688087 14 H s 45 2.625404 2 C py
Vector 77 Occ=0.000000D+00 E= 1.972455D-01
MO Center= 6.8D-01, -6.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.298428 16 H s 265 6.106382 13 H s
245 4.636606 11 H s 111 -4.586166 4 Si py
255 -4.605892 12 H s 138 -3.708436 5 C s
112 -3.293659 4 Si pz 167 2.947862 6 C s
45 2.744934 2 C py 170 2.591462 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.035231D-01
MO Center= -7.5D-02, -9.4D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.976422 1 C s 109 -30.252992 4 Si s
112 -19.971631 4 Si pz 43 -19.804721 2 C s
167 18.943676 6 C s 138 18.463116 5 C s
111 16.249510 4 Si py 44 15.517794 2 C px
196 -12.886659 7 C s 15 7.419435 1 C px
Vector 79 Occ=0.000000D+00 E= 2.093687D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.352827 11 H s 255 -5.319060 12 H s
45 3.953746 2 C py 225 -3.664759 9 H s
235 3.679027 10 H s 46 3.188642 2 C pz
295 -2.667482 16 H s 265 2.608036 13 H s
16 -2.088689 1 C py 111 -1.844664 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144538D-01
MO Center= 9.3D-02, -2.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.929984 4 Si pz 196 24.320037 7 C s
109 24.133885 4 Si s 111 -23.848642 4 Si py
14 -15.249540 1 C s 44 -15.078325 2 C px
167 -14.832977 6 C s 138 -14.621835 5 C s
43 -8.332563 2 C s 265 -6.731784 13 H s
Vector 81 Occ=0.000000D+00 E= 2.253123D-01
MO Center= 6.0D-01, -3.8D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.942295 4 Si py 274 -2.776420 14 H s
314 2.751916 18 H s 275 -2.637922 14 H s
315 2.589070 18 H s 225 2.521665 9 H s
235 -2.515337 10 H s 112 2.483135 4 Si pz
140 2.489907 5 C py 170 2.387358 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.386711D-01
MO Center= -1.5D-01, -1.2D-02, 1.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.658848 4 Si s 14 -24.206384 1 C s
43 21.344513 2 C s 44 -8.200522 2 C px
15 -8.036705 1 C px 196 -7.454610 7 C s
110 6.283571 4 Si px 72 -5.616918 3 O s
345 -4.750969 21 H s 167 -4.612653 6 C s
Vector 83 Occ=0.000000D+00 E= 2.430641D-01
MO Center= -1.1D+00, -4.9D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.268067 2 C s 14 -14.198457 1 C s
112 -8.128632 4 Si pz 111 7.511721 4 Si py
109 -7.421334 4 Si s 196 -6.771981 7 C s
167 5.234594 6 C s 110 5.060511 4 Si px
138 4.719828 5 C s 15 -4.242428 1 C px
Vector 84 Occ=0.000000D+00 E= 2.447038D-01
MO Center= 2.4D-01, -2.1D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.879359 4 Si s 43 -26.391423 2 C s
14 21.928234 1 C s 167 -13.457576 6 C s
138 -13.310114 5 C s 196 -8.467024 7 C s
110 8.224759 4 Si px 44 6.983230 2 C px
15 6.188283 1 C px 169 -5.747331 6 C py
Vector 85 Occ=0.000000D+00 E= 2.470047D-01
MO Center= -2.4D-01, 4.4D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.093907 4 Si py 112 10.519300 4 Si pz
138 -5.894746 5 C s 45 -5.073424 2 C py
167 4.800698 6 C s 275 -4.456872 14 H s
315 4.300706 18 H s 46 -4.044824 2 C pz
141 3.969040 5 C pz 325 -3.831068 19 H s
Vector 86 Occ=0.000000D+00 E= 2.723003D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 43.643303 4 Si s 14 -17.833808 1 C s
44 -15.343530 2 C px 167 -10.435160 6 C s
138 -10.309874 5 C s 112 5.248001 4 Si pz
72 5.171202 3 O s 15 -5.002381 1 C px
43 4.420133 2 C s 110 -4.284048 4 Si px
Vector 87 Occ=0.000000D+00 E= 2.944354D-01
MO Center= -2.3D+00, -2.9D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.232724 1 C s 43 -20.939572 2 C s
109 16.189130 4 Si s 10 7.386816 1 C s
167 -7.290833 6 C s 138 -7.113970 5 C s
196 6.661266 7 C s 112 6.088848 4 Si pz
111 -4.915532 4 Si py 214 -4.372960 8 H s
Vector 88 Occ=0.000000D+00 E= 3.039249D-01
MO Center= -6.4D-01, -8.1D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.932918 2 C s 14 -14.914887 1 C s
109 -14.885668 4 Si s 39 9.815282 2 C s
196 7.681826 7 C s 72 -4.215357 3 O s
75 -3.328416 3 O pz 244 -3.227713 11 H s
245 -3.232370 11 H s 255 -3.235675 12 H s
Vector 89 Occ=0.000000D+00 E= 3.140143D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.837553 5 C s 167 -26.728454 6 C s
169 -7.806295 6 C py 141 -7.102683 5 C pz
111 -5.502670 4 Si py 284 -4.642478 15 H s
304 4.606517 17 H s 112 -4.455406 4 Si pz
107 -4.329057 4 Si py 140 -3.953737 5 C py
Vector 90 Occ=0.000000D+00 E= 3.213310D-01
MO Center= 1.8D-01, 3.6D-02, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.193698 4 Si s 14 -13.700511 1 C s
196 -13.044865 7 C s 44 -9.079462 2 C px
72 -5.206064 3 O s 167 -4.892993 6 C s
112 4.277166 4 Si pz 111 -3.954069 4 Si py
93 3.660629 4 Si s 324 3.283562 19 H s
Vector 91 Occ=0.000000D+00 E= 3.291284D-01
MO Center= -2.9D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.054046 11 H s 255 -2.923809 12 H s
45 2.904459 2 C py 74 -2.809893 3 O py
108 2.549128 4 Si pz 138 -2.390684 5 C s
107 2.324641 4 Si py 75 -2.218347 3 O pz
46 2.183946 2 C pz 196 2.088134 7 C s
Vector 92 Occ=0.000000D+00 E= 3.329558D-01
MO Center= 1.1D+00, 7.0D-01, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.300847 7 C s 138 -25.160231 5 C s
167 -25.023304 6 C s 14 -21.522395 1 C s
112 19.048320 4 Si pz 109 17.762198 4 Si s
111 -15.575728 4 Si py 44 -10.428671 2 C px
199 9.858960 7 C pz 198 -7.847901 7 C py
Vector 93 Occ=0.000000D+00 E= 3.514865D-01
MO Center= -5.8D-01, 4.1D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.277640 2 C s 196 -15.562470 7 C s
112 -6.927447 4 Si pz 14 6.871821 1 C s
109 -6.637802 4 Si s 111 5.595413 4 Si py
44 4.959962 2 C px 73 3.860667 3 O px
192 -3.771214 7 C s 110 3.541341 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.589784D-01
MO Center= 4.1D-01, -9.6D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.257482 5 C s 167 13.107196 6 C s
109 -10.054615 4 Si s 14 -9.845842 1 C s
93 -9.804516 4 Si s 196 7.666970 7 C s
43 4.743388 2 C s 44 -4.538723 2 C px
192 3.808201 7 C s 274 -3.732432 14 H s
Vector 95 Occ=0.000000D+00 E= 3.645796D-01
MO Center= 7.5D-01, 4.7D-03, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.542523 6 C s 138 13.029133 5 C s
111 -3.701958 4 Si py 112 -3.041947 4 Si pz
335 -3.043857 20 H s 325 3.025822 19 H s
107 2.906660 4 Si py 294 2.689105 16 H s
295 2.664457 16 H s 265 -2.647679 13 H s
Vector 96 Occ=0.000000D+00 E= 3.754148D-01
MO Center= 9.4D-01, -1.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.256289 4 Si s 138 -18.993211 5 C s
167 -18.577125 6 C s 43 -15.421797 2 C s
14 -10.870276 1 C s 112 10.543432 4 Si pz
72 9.036844 3 O s 111 -8.568087 4 Si py
44 -8.321460 2 C px 106 7.299512 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.850845D-01
MO Center= -9.8D-02, 2.0D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.841486 2 C s 109 -11.603668 4 Si s
72 -6.144334 3 O s 14 -5.185250 1 C s
196 3.829521 7 C s 108 -3.165214 4 Si pz
106 2.965887 4 Si px 107 2.727318 4 Si py
112 -2.518759 4 Si pz 46 -2.225432 2 C pz
Vector 98 Occ=0.000000D+00 E= 3.970522D-01
MO Center= 2.0D-02, -4.3D-02, 5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.824401 5 C s 167 -7.461983 6 C s
107 -3.820728 4 Si py 45 -3.474819 2 C py
108 -3.176571 4 Si pz 111 -3.014969 4 Si py
46 -2.793008 2 C pz 169 -2.683709 6 C py
112 -2.574196 4 Si pz 141 -2.465236 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.066592D-01
MO Center= -9.2D-01, 1.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.515239 5 C s 167 13.567588 6 C s
196 -13.554911 7 C s 109 -9.115148 4 Si s
73 -5.533110 3 O px 112 -5.451023 4 Si pz
110 -4.801767 4 Si px 111 4.421956 4 Si py
43 -3.580319 2 C s 344 3.403035 21 H s
Vector 100 Occ=0.000000D+00 E= 4.313780D-01
MO Center= -6.8D-01, -3.5D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.917211 2 C s 14 20.534259 1 C s
93 -13.169024 4 Si s 72 9.580850 3 O s
110 -7.581706 4 Si px 109 -7.331464 4 Si s
196 6.355267 7 C s 10 6.001533 1 C s
106 5.363993 4 Si px 44 5.142410 2 C px
Vector 101 Occ=0.000000D+00 E= 4.411148D-01
MO Center= 9.9D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.442464 4 Si s 109 18.204527 4 Si s
72 -11.200372 3 O s 43 -8.053048 2 C s
110 7.982596 4 Si px 14 7.780701 1 C s
106 -7.249990 4 Si px 73 -6.285818 3 O px
167 -4.387122 6 C s 92 -4.349698 4 Si s
Vector 102 Occ=0.000000D+00 E= 4.464020D-01
MO Center= -1.5D+00, -3.1D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.160225 6 C s 138 5.978517 5 C s
134 -4.648221 5 C s 163 4.572031 6 C s
107 2.696085 4 Si py 295 2.646145 16 H s
265 -2.586746 13 H s 111 -2.557422 4 Si py
255 2.531725 12 H s 245 -2.487823 11 H s
Vector 103 Occ=0.000000D+00 E= 4.513971D-01
MO Center= -1.1D+00, 9.8D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.772238 7 C s 43 -12.683536 2 C s
109 11.366964 4 Si s 112 9.782450 4 Si pz
111 -8.140719 4 Si py 167 -8.086502 6 C s
138 -7.944874 5 C s 39 -6.622093 2 C s
72 6.462915 3 O s 14 5.515874 1 C s
Vector 104 Occ=0.000000D+00 E= 4.662557D-01
MO Center= 1.7D-01, 8.1D-02, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.645877 4 Si py 134 4.565532 5 C s
163 -4.506425 6 C s 112 4.043452 4 Si pz
245 -3.579339 11 H s 255 3.568992 12 H s
45 -3.389724 2 C py 138 -3.213310 5 C s
167 3.019549 6 C s 46 -2.678295 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.025146D-01
MO Center= -3.9D-01, -2.5D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.675156 4 Si py 112 2.470311 4 Si pz
325 -1.831635 19 H s 335 1.794842 20 H s
305 1.764336 17 H s 285 -1.719425 15 H s
244 -1.680583 11 H s 254 1.681465 12 H s
168 -1.642583 6 C px 139 1.623064 5 C px
Vector 106 Occ=0.000000D+00 E= 5.060809D-01
MO Center= 1.3D+00, 2.6D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.239633 1 C s 109 -9.031775 4 Si s
196 -8.683319 7 C s 43 -8.273243 2 C s
138 7.301066 5 C s 167 7.176475 6 C s
112 -6.019728 4 Si pz 44 5.747379 2 C px
111 5.047431 4 Si py 140 -2.971087 5 C py
Vector 107 Occ=0.000000D+00 E= 5.131093D-01
MO Center= 4.5D-01, 3.0D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.308650 2 C s 10 -3.561877 1 C s
43 3.437645 2 C s 14 -3.330703 1 C s
109 3.292841 4 Si s 72 -2.808255 3 O s
197 2.574897 7 C px 112 2.474947 4 Si pz
335 2.417930 20 H s 315 -2.288647 18 H s
Vector 108 Occ=0.000000D+00 E= 5.155842D-01
MO Center= 1.3D+00, 1.3D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.232559 6 C pz 140 3.107001 5 C py
198 -2.795200 7 C py 167 -2.772799 6 C s
265 2.482959 13 H s 295 -2.426198 16 H s
324 2.246772 19 H s 274 -2.230961 14 H s
314 2.239776 18 H s 334 -2.214953 20 H s
Vector 109 Occ=0.000000D+00 E= 5.160432D-01
MO Center= 2.2D-01, -2.8D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.335428 4 Si s 10 11.077092 1 C s
192 -8.068735 7 C s 72 -7.857119 3 O s
138 7.487352 5 C s 167 6.898799 6 C s
39 -5.441077 2 C s 14 5.359970 1 C s
196 -4.959436 7 C s 163 -4.168062 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234054D-01
MO Center= 7.8D-01, 4.4D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.381265 4 Si s 14 -9.911076 1 C s
112 9.909244 4 Si pz 111 -8.998487 4 Si py
138 -6.851190 5 C s 163 5.904572 6 C s
93 -4.848397 4 Si s 134 4.690212 5 C s
44 -4.562616 2 C px 107 4.260996 4 Si py
Vector 111 Occ=0.000000D+00 E= 5.235911D-01
MO Center= 1.1D+00, -1.1D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 9.963101 6 C s 138 -7.699201 5 C s
108 5.088444 4 Si pz 112 -4.721051 4 Si pz
107 4.507067 4 Si py 134 -4.302742 5 C s
275 2.941791 14 H s 109 -2.905667 4 Si s
137 2.787748 5 C pz 265 2.782005 13 H s
Vector 112 Occ=0.000000D+00 E= 5.342266D-01
MO Center= 3.9D-01, -2.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.514961 6 C s 134 7.372326 5 C s
138 4.168992 5 C s 167 -4.035273 6 C s
305 3.931347 17 H s 285 -3.813168 15 H s
107 -2.973660 4 Si py 168 -2.834160 6 C px
139 2.768570 5 C px 111 2.534223 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.400096D-01
MO Center= -1.4D+00, -1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.529658 1 C s 43 -12.788343 2 C s
109 -11.637536 4 Si s 10 6.678429 1 C s
44 6.474388 2 C px 72 5.544189 3 O s
112 -4.442599 4 Si pz 93 -4.220187 4 Si s
111 3.573626 4 Si py 39 -3.456287 2 C s
Vector 114 Occ=0.000000D+00 E= 5.457902D-01
MO Center= 4.1D-01, -1.1D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.907423 6 C s 138 3.665496 5 C s
111 -2.637571 4 Si py 134 -2.559254 5 C s
163 2.548381 6 C s 274 2.302880 14 H s
314 -2.313716 18 H s 325 2.008715 19 H s
335 -1.971359 20 H s 169 -1.837339 6 C py
Vector 115 Occ=0.000000D+00 E= 5.535824D-01
MO Center= -1.3D+00, -4.5D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.666211 4 Si s 14 -9.289195 1 C s
39 -7.418220 2 C s 192 -7.094455 7 C s
112 6.977883 4 Si pz 93 6.140125 4 Si s
111 -5.598364 4 Si py 196 5.474589 7 C s
44 -5.081253 2 C px 138 -4.984803 5 C s
Vector 116 Occ=0.000000D+00 E= 5.617934D-01
MO Center= -1.5D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.573036 4 Si s 192 -8.613418 7 C s
39 -7.148574 2 C s 10 7.063713 1 C s
14 -4.184544 1 C s 167 -3.356238 6 C s
138 -3.308080 5 C s 112 3.177597 4 Si pz
163 -3.092988 6 C s 134 -2.981668 5 C s
Vector 117 Occ=0.000000D+00 E= 5.666425D-01
MO Center= 6.0D-01, 4.6D-02, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.686872 4 Si s 167 -8.730586 6 C s
138 -8.619014 5 C s 192 6.678436 7 C s
93 6.463264 4 Si s 14 -5.969261 1 C s
39 -5.978093 2 C s 44 -4.389571 2 C px
15 -3.022523 1 C px 73 -2.756749 3 O px
Vector 118 Occ=0.000000D+00 E= 5.702176D-01
MO Center= -7.3D-01, -5.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.503931 4 Si s 196 -9.644335 7 C s
192 7.538365 7 C s 93 -7.064127 4 Si s
134 6.993566 5 C s 163 5.959535 6 C s
112 -5.531828 4 Si pz 111 5.152915 4 Si py
14 5.037896 1 C s 39 -4.226008 2 C s
Vector 119 Occ=0.000000D+00 E= 5.711933D-01
MO Center= 1.1D-01, -1.6D-03, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.542908 4 Si s 163 4.208924 6 C s
315 -3.133231 18 H s 275 2.879957 14 H s
112 -2.659830 4 Si pz 325 -2.367569 19 H s
198 2.297963 7 C py 255 -2.305138 12 H s
196 -1.944732 7 C s 46 1.882413 2 C pz
Vector 120 Occ=0.000000D+00 E= 5.726631D-01
MO Center= -4.0D-01, -2.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.308616 10 H s 225 2.293308 9 H s
295 2.298855 16 H s 265 -2.279424 13 H s
109 1.828918 4 Si s 12 -1.579527 1 C py
170 -1.535189 6 C pz 166 1.493259 6 C pz
315 -1.451873 18 H s 136 1.418374 5 C py
Vector 121 Occ=0.000000D+00 E= 5.819943D-01
MO Center= -9.3D-01, -2.5D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.847760 4 Si s 163 6.183058 6 C s
111 -5.560596 4 Si py 138 -5.401386 5 C s
93 -4.981980 4 Si s 192 4.257646 7 C s
10 3.330323 1 C s 43 -3.045265 2 C s
295 -2.989314 16 H s 169 -2.741123 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828443D-01
MO Center= 6.9D-02, 1.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.703272 4 Si s 93 -12.455317 4 Si s
134 10.750041 5 C s 192 10.395776 7 C s
167 -9.877016 6 C s 163 8.890149 6 C s
138 -8.643186 5 C s 112 7.976843 4 Si pz
10 7.805011 1 C s 43 -7.516861 2 C s
Vector 123 Occ=0.000000D+00 E= 5.869951D-01
MO Center= -2.3D-01, -3.3D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.442367 1 C s 43 -8.888023 2 C s
196 -7.176562 7 C s 163 6.598752 6 C s
134 6.444580 5 C s 44 6.221176 2 C px
192 -4.724846 7 C s 10 4.245655 1 C s
39 -2.958827 2 C s 11 2.841878 1 C px
Vector 124 Occ=0.000000D+00 E= 5.939020D-01
MO Center= 4.0D-01, -2.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.371739 6 C s 138 5.124199 5 C s
163 -3.532848 6 C s 134 3.497281 5 C s
244 2.736006 11 H s 254 -2.701435 12 H s
304 2.667666 17 H s 295 2.547775 16 H s
284 -2.532812 15 H s 265 -2.504682 13 H s
Vector 125 Occ=0.000000D+00 E= 6.029247D-01
MO Center= 7.9D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.957943 2 C s 14 14.339894 1 C s
109 11.750434 4 Si s 196 -9.320590 7 C s
134 8.514524 5 C s 93 -8.386976 4 Si s
163 8.398171 6 C s 44 7.509932 2 C px
110 4.476840 4 Si px 112 -4.039412 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.158598D-01
MO Center= 7.7D-01, -3.9D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.792729 5 C s 163 -8.596201 6 C s
138 7.627914 5 C s 167 -6.874549 6 C s
284 -3.407953 15 H s 304 3.414069 17 H s
107 -3.274995 4 Si py 130 -2.968676 5 C s
108 -2.868200 4 Si pz 159 2.592918 6 C s
Vector 127 Occ=0.000000D+00 E= 6.173952D-01
MO Center= 4.4D-01, 3.0D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.682393 2 C s 163 -7.229606 6 C s
192 6.889601 7 C s 14 -6.412610 1 C s
196 6.146757 7 C s 39 6.065250 2 C s
167 -5.363793 6 C s 134 -5.125080 5 C s
109 -4.195490 4 Si s 314 3.694909 18 H s
Vector 128 Occ=0.000000D+00 E= 6.263592D-01
MO Center= -6.9D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.695948 4 Si s 93 -12.160222 4 Si s
196 -10.451439 7 C s 72 7.814040 3 O s
39 -4.857960 2 C s 43 -3.882184 2 C s
73 3.754959 3 O px 163 3.421239 6 C s
134 3.309998 5 C s 199 -3.003700 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.504393D-01
MO Center= -2.6D-01, -3.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.587527 4 Si s 43 -22.302834 2 C s
167 -18.923099 6 C s 39 -17.817175 2 C s
138 -14.966423 5 C s 72 14.158694 3 O s
93 -13.845440 4 Si s 14 10.221810 1 C s
192 9.737753 7 C s 112 9.488788 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.518983D-01
MO Center= 4.4D-01, 4.5D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.054169 5 C s 167 -9.620825 6 C s
163 -7.326651 6 C s 134 6.617591 5 C s
109 -4.896415 4 Si s 274 -3.778446 14 H s
141 -3.289597 5 C pz 314 3.197101 18 H s
264 -3.102369 13 H s 93 2.826388 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.575826D-01
MO Center= -3.5D-01, -5.0D-02, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.804848 2 C s 196 -14.728070 7 C s
109 -14.651892 4 Si s 39 12.112618 2 C s
93 -10.883625 4 Si s 138 10.437461 5 C s
10 8.830761 1 C s 167 8.664545 6 C s
112 -8.230884 4 Si pz 111 6.480809 4 Si py
Vector 132 Occ=0.000000D+00 E= 6.702033D-01
MO Center= -8.9D-01, -1.5D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.925977 4 Si s 14 -9.488263 1 C s
138 -5.042136 5 C s 167 -4.964210 6 C s
196 -3.856681 7 C s 93 -2.621962 4 Si s
224 2.499586 9 H s 234 2.503771 10 H s
108 -2.156399 4 Si pz 163 2.132423 6 C s
Vector 133 Occ=0.000000D+00 E= 6.857229D-01
MO Center= 9.3D-01, 9.8D-02, -8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.273177 5 C s 167 -8.629232 6 C s
134 3.486372 5 C s 163 -3.479067 6 C s
264 -2.850213 13 H s 141 -2.825964 5 C pz
169 -2.822603 6 C py 294 2.728508 16 H s
335 -2.138659 20 H s 325 2.125739 19 H s
Vector 134 Occ=0.000000D+00 E= 7.045357D-01
MO Center= 8.3D-01, 3.8D-01, -4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.820570 4 Si s 14 -14.607565 1 C s
167 -9.654362 6 C s 196 9.606793 7 C s
138 -9.540688 5 C s 44 -8.020873 2 C px
112 7.853021 4 Si pz 111 -6.433377 4 Si py
108 4.916745 4 Si pz 10 -4.575102 1 C s
Vector 135 Occ=0.000000D+00 E= 7.068696D-01
MO Center= 1.2D+00, -9.2D-03, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.645505 6 C s 138 -2.316919 5 C s
107 -2.297316 4 Si py 111 2.124164 4 Si py
108 -2.046672 4 Si pz 164 1.618424 6 C px
112 1.570556 4 Si pz 135 -1.543770 5 C px
109 -1.183340 4 Si s 136 1.079824 5 C py
Vector 136 Occ=0.000000D+00 E= 7.144615D-01
MO Center= 9.7D-01, 2.5D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.570772 4 Si s 196 -15.098268 7 C s
138 -11.733788 5 C s 167 -11.606447 6 C s
43 5.135357 2 C s 334 3.939039 20 H s
93 -3.873735 4 Si s 324 3.891128 19 H s
110 3.632251 4 Si px 274 3.499251 14 H s
Vector 137 Occ=0.000000D+00 E= 7.331174D-01
MO Center= -1.5D+00, -4.2D-01, 4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.418514 2 C s 39 -17.393242 2 C s
14 -16.482046 1 C s 10 11.583670 1 C s
72 4.511526 3 O s 196 4.449979 7 C s
35 4.198799 2 C s 109 -4.025736 4 Si s
15 -3.905151 1 C px 40 3.657943 2 C px
Vector 138 Occ=0.000000D+00 E= 7.490857D-01
MO Center= -1.4D-02, 2.3D-01, -2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.446494 2 C s 109 -10.224025 4 Si s
196 -9.491390 7 C s 112 -7.975955 4 Si pz
14 -7.930814 1 C s 111 6.605218 4 Si py
138 6.588912 5 C s 167 6.515192 6 C s
192 4.082448 7 C s 110 3.623768 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.649206D-01
MO Center= 4.6D-01, -3.1D-01, 3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.931833 6 C s 138 8.749222 5 C s
163 4.866347 6 C s 134 -4.813194 5 C s
284 -1.957342 15 H s 304 1.954143 17 H s
159 -1.932085 6 C s 130 1.918364 5 C s
314 1.546073 18 H s 274 -1.497487 14 H s
Vector 140 Occ=0.000000D+00 E= 7.766326D-01
MO Center= 6.9D-01, 2.8D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.424887 7 C s 72 -12.060310 3 O s
93 11.137567 4 Si s 109 -9.012573 4 Si s
10 -8.619420 1 C s 39 7.946322 2 C s
106 -6.275619 4 Si px 138 -6.120621 5 C s
43 4.997585 2 C s 110 5.015707 4 Si px
Vector 141 Occ=0.000000D+00 E= 7.776912D-01
MO Center= 8.0D-01, -2.0D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 9.022998 6 C s 138 -7.996236 5 C s
111 3.693227 4 Si py 112 2.671086 4 Si pz
107 -1.815008 4 Si py 314 -1.809908 18 H s
304 -1.664345 17 H s 294 -1.582887 16 H s
274 1.534496 14 H s 264 1.459150 13 H s
Vector 142 Occ=0.000000D+00 E= 8.156662D-01
MO Center= -4.7D-01, 8.7D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.019993 4 Si s 167 11.137594 6 C s
14 10.265286 1 C s 196 -10.085060 7 C s
73 -9.779487 3 O px 138 9.620275 5 C s
109 -8.269034 4 Si s 72 -8.064109 3 O s
43 -7.754263 2 C s 10 -7.427902 1 C s
Vector 143 Occ=0.000000D+00 E= 8.202889D-01
MO Center= -1.3D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.125745 5 C s 167 -7.158047 6 C s
112 -2.445405 4 Si pz 264 -2.146750 13 H s
111 -1.977302 4 Si py 294 1.894797 16 H s
284 -1.656562 15 H s 304 1.589465 17 H s
141 -1.544276 5 C pz 93 1.514999 4 Si s
Vector 144 Occ=0.000000D+00 E= 8.574697D-01
MO Center= -2.2D-01, -6.7D-02, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.263990 2 C s 43 9.575218 2 C s
72 -7.920824 3 O s 14 -6.980900 1 C s
35 -4.286069 2 C s 10 -4.032890 1 C s
74 3.103127 3 O py 75 -3.030296 3 O pz
138 2.587703 5 C s 53 -2.286986 2 C dxx
Vector 145 Occ=0.000000D+00 E= 8.581341D-01
MO Center= -2.1D-01, 1.7D-01, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.541389 2 C s 43 10.295812 2 C s
72 -8.158476 3 O s 14 -7.495338 1 C s
35 -4.388166 2 C s 10 -3.842387 1 C s
75 -3.725032 3 O pz 74 2.432059 3 O py
53 -2.364391 2 C dxx 56 -2.320652 2 C dyy
Vector 146 Occ=0.000000D+00 E= 8.662318D-01
MO Center= 6.9D-01, 1.7D-02, 8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.570531 6 C s 138 3.865545 5 C s
43 -3.753802 2 C s 196 -3.766641 7 C s
10 -3.464540 1 C s 112 -3.351976 4 Si pz
111 2.954197 4 Si py 108 2.608738 4 Si pz
39 2.460938 2 C s 109 -2.342777 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.694088D-01
MO Center= 5.3D-01, 9.1D-01, -1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.406727 5 C s 112 -1.472540 4 Si pz
196 -1.186756 7 C s 108 0.895017 4 Si pz
39 0.843964 2 C s 109 -0.820150 4 Si s
10 -0.759032 1 C s 329 0.615370 19 H px
141 -0.595715 5 C pz 274 -0.597459 14 H s
Vector 148 Occ=0.000000D+00 E= 8.959985D-01
MO Center= 9.4D-01, -1.6D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.459598 5 C s 167 -2.321616 6 C s
111 -1.379164 4 Si py 112 -1.358930 4 Si pz
244 0.875708 11 H s 45 0.857236 2 C py
245 0.753921 11 H s 254 -0.713137 12 H s
141 -0.702357 5 C pz 335 -0.697401 20 H s
Vector 149 Occ=0.000000D+00 E= 9.005935D-01
MO Center= 4.4D-01, 1.0D-01, 2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.543102 2 C s 72 -4.745617 3 O s
106 -3.385160 4 Si px 196 -3.203519 7 C s
14 -3.135077 1 C s 109 2.335785 4 Si s
112 -1.997187 4 Si pz 110 1.958570 4 Si px
75 -1.924543 3 O pz 111 1.911989 4 Si py
Vector 150 Occ=0.000000D+00 E= 9.230147D-01
MO Center= -5.9D-01, 4.7D-02, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.954001 4 Si py 108 3.368585 4 Si pz
134 -2.563048 5 C s 163 2.488766 6 C s
74 -1.611316 3 O py 45 1.419162 2 C py
75 -1.342632 3 O pz 138 -1.278077 5 C s
194 -1.243702 7 C py 167 1.204848 6 C s
Vector 151 Occ=0.000000D+00 E= 9.376971D-01
MO Center= 5.4D-01, -2.7D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.097065 2 C s 72 -9.909134 3 O s
109 -9.782186 4 Si s 93 8.068264 4 Si s
196 -6.436963 7 C s 138 5.441198 5 C s
167 5.458406 6 C s 192 -4.276065 7 C s
108 -3.807678 4 Si pz 44 3.664111 2 C px
Vector 152 Occ=0.000000D+00 E= 9.549247D-01
MO Center= -1.4D+00, -4.2D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.361622 2 C s 43 5.200206 2 C s
109 5.026036 4 Si s 93 4.713685 4 Si s
138 -4.622985 5 C s 14 -4.547777 1 C s
167 -4.498550 6 C s 72 -3.610400 3 O s
73 3.386326 3 O px 10 -3.361774 1 C s
Vector 153 Occ=0.000000D+00 E= 1.023716D+00
MO Center= -8.3D-01, -6.9D-02, 6.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.597667 4 Si s 43 -10.195133 2 C s
93 6.563825 4 Si s 72 4.835512 3 O s
39 -4.714374 2 C s 167 -3.934555 6 C s
138 -3.909436 5 C s 196 -3.731117 7 C s
68 -3.440275 3 O s 44 -2.727766 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027617D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.656193 5 C s 163 -2.558523 6 C s
45 1.528783 2 C py 167 1.480734 6 C s
223 1.384005 9 H s 233 -1.378109 10 H s
138 -1.359532 5 C s 46 1.221638 2 C pz
12 1.103968 1 C py 243 -1.087661 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047851D+00
MO Center= -8.9D-01, -4.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.060255 6 C s 134 3.932756 5 C s
41 -3.012200 2 C py 107 -2.838687 4 Si py
42 -2.405956 2 C pz 108 -2.185174 4 Si pz
254 1.564229 12 H s 244 -1.530970 11 H s
74 1.435911 3 O py 12 1.271955 1 C py
Vector 156 Occ=0.000000D+00 E= 1.058159D+00
MO Center= 2.4D-01, -1.0D-02, 1.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.722286 2 C s 72 -5.483762 3 O s
192 -5.254199 7 C s 43 4.169357 2 C s
109 -3.609541 4 Si s 134 3.262287 5 C s
163 3.239509 6 C s 108 -2.899470 4 Si pz
107 2.288421 4 Si py 106 -2.030673 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078122D+00
MO Center= 5.7D-01, -8.3D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.111597 5 C s 167 -2.962420 6 C s
107 -2.593318 4 Si py 163 -2.566711 6 C s
134 2.376361 5 C s 108 -2.138505 4 Si pz
273 -1.408510 14 H s 313 1.379209 18 H s
140 -1.358018 5 C py 12 -1.312631 1 C py
Vector 158 Occ=0.000000D+00 E= 1.088555D+00
MO Center= -1.0D+00, -7.5D-02, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.721580 4 Si s 93 4.913166 4 Si s
39 4.789912 2 C s 196 -3.905253 7 C s
68 -3.646487 3 O s 192 3.306509 7 C s
108 3.077811 4 Si pz 110 2.819092 4 Si px
107 -2.505148 4 Si py 112 -2.100747 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.098263D+00
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.876555 6 C pz 167 1.843668 6 C s
136 1.820458 5 C py 194 -1.726214 7 C py
138 -1.677481 5 C s 323 1.680305 19 H s
333 -1.638374 20 H s 325 -1.615852 19 H s
335 1.599822 20 H s 198 1.569052 7 C py
Vector 160 Occ=0.000000D+00 E= 1.102623D+00
MO Center= -2.1D-01, -1.9D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.912925 4 Si s 93 5.812619 4 Si s
196 -3.689824 7 C s 72 3.356130 3 O s
167 -3.043705 6 C s 138 -3.020282 5 C s
106 2.905693 4 Si px 122 -2.299060 4 Si dyy
124 -2.222258 4 Si dzz 119 -2.052404 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.106627D+00
MO Center= 6.6D-01, -1.6D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.751094 1 C s 43 -7.436683 2 C s
109 5.824955 4 Si s 68 -3.479107 3 O s
44 2.971393 2 C px 72 2.664714 3 O s
138 -2.365896 5 C s 108 -2.296562 4 Si pz
167 -2.189924 6 C s 15 2.170256 1 C px
Vector 162 Occ=0.000000D+00 E= 1.113601D+00
MO Center= -3.9D-01, 1.3D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.391038 4 Si s 72 -4.977711 3 O s
110 4.585024 4 Si px 93 4.263474 4 Si s
196 -3.882323 7 C s 39 3.544211 2 C s
106 -2.921806 4 Si px 10 -2.522629 1 C s
43 2.436739 2 C s 134 2.076640 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119618D+00
MO Center= 1.1D+00, 6.2D-01, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.090788 5 C s 163 -2.061046 6 C s
194 -1.498631 7 C py 195 -1.237952 7 C pz
130 -0.970514 5 C s 159 0.964369 6 C s
153 -0.809666 5 C dzz 182 0.796529 6 C dzz
167 0.791467 6 C s 107 -0.770682 4 Si py
Vector 164 Occ=0.000000D+00 E= 1.135484D+00
MO Center= -1.3D-01, 1.6D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.479821 4 Si s 93 5.846558 4 Si s
106 -3.331851 4 Si px 138 -2.973169 5 C s
72 -2.937635 3 O s 167 -2.912176 6 C s
134 2.771238 5 C s 163 2.707831 6 C s
43 -2.662528 2 C s 110 2.542093 4 Si px
Vector 165 Occ=0.000000D+00 E= 1.141953D+00
MO Center= -4.6D-01, -3.3D-01, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.770469 5 C px 164 1.778461 6 C px
12 1.661210 1 C py 45 1.543089 2 C py
13 1.399672 1 C pz 46 1.254569 2 C pz
305 1.257898 17 H s 285 -1.201201 15 H s
168 -1.132336 6 C px 245 1.096893 11 H s
Vector 166 Occ=0.000000D+00 E= 1.150619D+00
MO Center= 2.2D-03, -1.9D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.107368 2 C s 72 -7.500073 3 O s
109 -5.472605 4 Si s 43 5.142251 2 C s
192 -4.687871 7 C s 35 -3.903911 2 C s
196 -3.853369 7 C s 167 3.827290 6 C s
138 3.751429 5 C s 40 3.320847 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162553D+00
MO Center= -1.4D+00, -4.9D-01, 5.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.362824 1 C py 138 1.975258 5 C s
13 1.904502 1 C pz 167 -1.896699 6 C s
104 1.372882 4 Si py 223 1.233487 9 H s
233 -1.236776 10 H s 54 1.217874 2 C dxy
107 -1.208255 4 Si py 105 1.147773 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.166497D+00
MO Center= 1.1D+00, 3.3D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.930174 5 C s 163 -1.682291 6 C s
138 1.236110 5 C s 324 1.192939 19 H s
334 -1.172123 20 H s 107 -1.117908 4 Si py
41 1.052002 2 C py 137 -1.037895 5 C pz
108 -1.008239 4 Si pz 167 -1.007453 6 C s
Vector 169 Occ=0.000000D+00 E= 1.169432D+00
MO Center= 1.9D-02, 1.6D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.459239 4 Si s 109 4.224045 4 Si s
68 3.230283 3 O s 43 3.190844 2 C s
10 2.928280 1 C s 72 -2.357314 3 O s
39 -1.815472 2 C s 112 -1.777559 4 Si pz
92 -1.615266 4 Si s 122 -1.505185 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.178885D+00
MO Center= -4.0D-01, -1.4D-02, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.092215 4 Si s 109 13.138732 4 Si s
72 -11.165239 3 O s 14 -10.990998 1 C s
43 6.308694 2 C s 68 5.911098 3 O s
73 -5.742859 3 O px 44 -4.927889 2 C px
106 -4.442040 4 Si px 39 -4.187715 2 C s
Vector 171 Occ=0.000000D+00 E= 1.190138D+00
MO Center= 9.4D-01, -2.8D-01, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.428835 5 C s 163 -5.349509 6 C s
111 2.887720 4 Si py 165 -2.645124 6 C py
137 -2.626513 5 C pz 112 2.419686 4 Si pz
104 -2.181904 4 Si py 105 -1.875739 4 Si pz
107 -1.696868 4 Si py 141 1.645101 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200785D+00
MO Center= 3.4D-01, 2.2D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.081045 3 O s 93 8.317853 4 Si s
39 8.271880 2 C s 196 -4.008673 7 C s
112 -3.850581 4 Si pz 43 3.729340 2 C s
14 3.563455 1 C s 111 3.158961 4 Si py
35 -2.576311 2 C s 44 2.363549 2 C px
Vector 173 Occ=0.000000D+00 E= 1.211258D+00
MO Center= 8.7D-01, -2.3D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.706183 6 C s 138 -2.374738 5 C s
314 -1.320883 18 H s 274 1.296931 14 H s
163 -1.287913 6 C s 168 -1.169587 6 C px
45 1.091978 2 C py 139 1.069020 5 C px
134 1.016508 5 C s 178 -1.009637 6 C dxy
Vector 174 Occ=0.000000D+00 E= 1.214755D+00
MO Center= 8.6D-01, 8.0D-01, -9.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.502526 4 Si s 72 -6.434404 3 O s
106 -4.656774 4 Si px 73 -3.891512 3 O px
110 2.772892 4 Si px 109 2.699962 4 Si s
112 -2.593818 4 Si pz 111 2.345221 4 Si py
192 2.310981 7 C s 124 -1.927454 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229640D+00
MO Center= 2.6D-01, -1.7D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.397981 5 C s 163 -3.327412 6 C s
107 -2.394406 4 Si py 108 -1.689406 4 Si pz
164 -1.184198 6 C px 177 1.122388 6 C dxx
148 -1.096639 5 C dxx 120 -1.058722 4 Si dxy
74 1.027520 3 O py 135 1.006735 5 C px
Vector 176 Occ=0.000000D+00 E= 1.236676D+00
MO Center= 6.9D-01, -1.6D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.174996 4 Si s 93 5.902944 4 Si s
72 -5.805452 3 O s 14 -5.502720 1 C s
39 5.253186 2 C s 43 5.124945 2 C s
10 -3.086915 1 C s 138 -2.299780 5 C s
112 2.276773 4 Si pz 92 -2.242817 4 Si s
Vector 177 Occ=0.000000D+00 E= 1.248407D+00
MO Center= -1.3D+00, -4.6D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.313360 1 C s 10 7.423100 1 C s
43 -7.450884 2 C s 68 6.714188 3 O s
39 -5.177703 2 C s 192 3.607507 7 C s
11 2.619155 1 C px 109 2.455736 4 Si s
44 2.293342 2 C px 42 2.131017 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265198D+00
MO Center= -3.1D-01, -5.8D-02, 6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.124989 4 Si py 134 2.800545 5 C s
163 -2.678135 6 C s 112 2.411184 4 Si pz
275 -1.289507 14 H s 315 1.267785 18 H s
70 1.218524 3 O py 107 -1.168986 4 Si py
108 -1.135714 4 Si pz 71 1.063651 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.266728D+00
MO Center= -3.1D-01, 2.0D-01, -2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.387526 2 C s 14 -8.266047 1 C s
39 4.701643 2 C s 44 -4.050331 2 C px
167 -3.205274 6 C s 138 -3.184282 5 C s
72 -2.719133 3 O s 196 2.590432 7 C s
73 2.456321 3 O px 192 2.330811 7 C s
Vector 180 Occ=0.000000D+00 E= 1.295758D+00
MO Center= -2.2D-01, -1.3D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.883446 2 C s 196 -6.455421 7 C s
39 5.440154 2 C s 72 -5.307308 3 O s
10 -5.228092 1 C s 109 -4.150524 4 Si s
14 -4.110956 1 C s 134 3.620281 5 C s
163 3.327896 6 C s 11 -2.669631 1 C px
Vector 181 Occ=0.000000D+00 E= 1.303878D+00
MO Center= -2.3D-01, -3.3D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.441721 6 C s 134 6.269684 5 C s
165 -3.609524 6 C py 104 -3.575277 4 Si py
137 -3.353495 5 C pz 105 -3.016184 4 Si pz
255 2.875517 12 H s 245 -2.799171 11 H s
265 -2.322151 13 H s 111 2.228465 4 Si py
Vector 182 Occ=0.000000D+00 E= 1.315741D+00
MO Center= 9.1D-01, 6.9D-01, -8.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.754951 7 C s 163 -7.300730 6 C s
134 -6.942735 5 C s 112 -5.322065 4 Si pz
72 5.183461 3 O s 105 4.991462 4 Si pz
195 5.010199 7 C pz 111 4.390031 4 Si py
123 4.236107 4 Si dyz 104 -4.185490 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335952D+00
MO Center= 1.6D-02, -1.8D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.728117 5 C s 163 -4.485269 6 C s
165 -2.225098 6 C py 104 -2.152202 4 Si py
137 -2.142713 5 C pz 105 -1.825755 4 Si pz
178 1.517473 6 C dxy 150 1.488151 5 C dxz
138 1.348672 5 C s 130 -1.338684 5 C s
Vector 184 Occ=0.000000D+00 E= 1.348214D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.666367 4 Si s 10 -6.073713 1 C s
109 5.086385 4 Si s 14 -4.570507 1 C s
167 -4.188579 6 C s 138 -4.117394 5 C s
11 -3.886111 1 C px 72 -3.064820 3 O s
73 -3.064244 3 O px 43 2.832030 2 C s
Vector 185 Occ=0.000000D+00 E= 1.366210D+00
MO Center= -1.1D+00, -1.0D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.109861 1 C s 109 6.727505 4 Si s
93 5.272287 4 Si s 39 -4.990843 2 C s
192 -4.375662 7 C s 14 -4.248759 1 C s
40 4.181186 2 C px 138 -3.079168 5 C s
167 -2.596580 6 C s 44 -2.570958 2 C px
Vector 186 Occ=0.000000D+00 E= 1.369833D+00
MO Center= 1.0D+00, -8.7D-02, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.774368 6 C s 134 4.608011 5 C s
167 -3.090887 6 C s 138 2.732181 5 C s
107 -2.178863 4 Si py 108 -1.934486 4 Si pz
137 -1.886909 5 C pz 165 -1.541891 6 C py
179 1.531664 6 C dxz 149 1.404891 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398031D+00
MO Center= -1.1D-01, -1.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.839024 4 Si s 39 8.409553 2 C s
72 -7.592287 3 O s 163 -4.256273 6 C s
134 -4.032719 5 C s 40 -3.473743 2 C px
68 3.054243 3 O s 24 -2.832723 1 C dxx
119 -2.780716 4 Si dxx 6 -2.653815 1 C s
Vector 188 Occ=0.000000D+00 E= 1.402266D+00
MO Center= -3.6D-01, -1.5D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.857677 5 C s 167 -3.632322 6 C s
134 2.357076 5 C s 163 -2.356389 6 C s
244 1.773542 11 H s 254 -1.758889 12 H s
136 -1.722864 5 C py 166 -1.541129 6 C pz
207 1.467271 7 C dxy 107 -1.204358 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407549D+00
MO Center= 2.2D-01, 1.7D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.138952 4 Si s 109 -8.455258 4 Si s
192 -7.998351 7 C s 72 -6.894646 3 O s
10 6.013182 1 C s 167 4.214245 6 C s
138 3.746932 5 C s 134 -3.276046 5 C s
39 3.097955 2 C s 43 2.889788 2 C s
Vector 190 Occ=0.000000D+00 E= 1.413142D+00
MO Center= -2.7D-02, 8.5D-02, -9.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.774793 4 Si s 10 -8.301167 1 C s
134 -5.466375 5 C s 163 -5.399416 6 C s
72 -5.132950 3 O s 192 -4.758234 7 C s
6 4.535775 1 C s 73 -3.381155 3 O px
14 -3.329976 1 C s 39 -3.294149 2 C s
Vector 191 Occ=0.000000D+00 E= 1.420288D+00
MO Center= 2.8D-01, 3.0D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.092081 5 C s 167 -4.916330 6 C s
163 -4.071660 6 C s 134 3.957753 5 C s
107 -3.071121 4 Si py 108 -2.565552 4 Si pz
136 -1.866745 5 C py 333 -1.826105 20 H s
323 1.771695 19 H s 207 1.742660 7 C dxy
Vector 192 Occ=0.000000D+00 E= 1.434390D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.662030 4 Si s 138 -5.114100 5 C s
167 -4.794122 6 C s 43 -3.998022 2 C s
196 3.717770 7 C s 112 2.805620 4 Si pz
314 2.395942 18 H s 274 2.362591 14 H s
111 -2.231798 4 Si py 166 2.231119 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.436066D+00
MO Center= 2.9D-01, 8.5D-02, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.927715 5 C s 163 -3.718758 6 C s
167 -2.149419 6 C s 138 1.827748 5 C s
151 -1.541497 5 C dyy 130 -1.501203 5 C s
159 1.480041 6 C s 207 -1.481839 7 C dxy
182 1.455133 6 C dzz 136 -1.442273 5 C py
Vector 194 Occ=0.000000D+00 E= 1.437940D+00
MO Center= 2.8D-02, 1.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.943620 7 C s 93 -3.300692 4 Si s
196 3.142802 7 C s 163 2.584352 6 C s
10 2.277150 1 C s 193 -2.194542 7 C px
134 2.057909 5 C s 106 -1.873744 4 Si px
103 1.838069 4 Si px 213 1.687786 8 H s
Vector 195 Occ=0.000000D+00 E= 1.449530D+00
MO Center= 6.0D-01, 2.4D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.053933 7 C py 323 -2.036458 19 H s
293 2.001938 16 H s 167 1.968700 6 C s
333 1.953959 20 H s 263 -1.899032 13 H s
138 -1.822631 5 C s 324 -1.777032 19 H s
163 1.758546 6 C s 334 1.745741 20 H s
Vector 196 Occ=0.000000D+00 E= 1.451300D+00
MO Center= 9.4D-01, 8.3D-04, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.610459 4 Si s 39 -4.305390 2 C s
43 3.344718 2 C s 196 3.153290 7 C s
72 -2.545243 3 O s 134 -2.280311 5 C s
193 2.264999 7 C px 163 -2.230073 6 C s
138 -2.182299 5 C s 167 -2.158941 6 C s
Vector 197 Occ=0.000000D+00 E= 1.462964D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.222589 10 H s 223 3.182341 9 H s
12 2.006550 1 C py 27 1.850445 1 C dyy
41 1.851141 2 C py 243 1.859462 11 H s
253 -1.856399 12 H s 29 -1.818901 1 C dzz
240 1.677528 10 H py 13 1.590725 1 C pz
Vector 198 Occ=0.000000D+00 E= 1.465841D+00
MO Center= 1.1D+00, -2.3D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.697774 6 C px 135 2.585471 5 C px
303 2.524526 17 H s 283 -2.435783 15 H s
167 1.718158 6 C s 304 1.665280 17 H s
284 -1.569643 15 H s 285 1.558504 15 H s
305 -1.523809 17 H s 309 -1.504644 17 H px
Vector 199 Occ=0.000000D+00 E= 1.467517D+00
MO Center= -1.8D+00, -5.2D-01, 7.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.796830 1 C s 43 -4.884843 2 C s
39 -4.533729 2 C s 192 3.479861 7 C s
6 -2.925323 1 C s 27 -2.842064 1 C dyy
29 -2.592366 1 C dzz 138 2.390573 5 C s
214 -2.161897 8 H s 233 2.151078 10 H s
Vector 200 Occ=0.000000D+00 E= 1.481087D+00
MO Center= 8.0D-03, -1.9D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.332805 2 C py 243 2.301615 11 H s
253 -2.254871 12 H s 104 2.002911 4 Si py
42 1.889974 2 C pz 244 1.758967 11 H s
254 -1.642454 12 H s 105 1.600668 4 Si pz
120 1.421586 4 Si dxy 137 1.402697 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.486639D+00
MO Center= -1.0D+00, -3.2D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.071967 2 C s 134 3.958526 5 C s
163 3.775430 6 C s 196 -3.552642 7 C s
40 3.209847 2 C px 39 -2.797666 2 C s
109 2.799914 4 Si s 130 -1.969465 5 C s
57 -1.899519 2 C dyz 159 -1.840053 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514530D+00
MO Center= -1.1D+00, -5.0D-01, 6.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.829652 4 Si s 39 -10.868616 2 C s
43 -9.900625 2 C s 93 5.605626 4 Si s
192 -4.759319 7 C s 167 -3.215344 6 C s
112 3.062230 4 Si pz 254 3.043177 12 H s
244 2.908078 11 H s 138 -2.879128 5 C s
Vector 203 Occ=0.000000D+00 E= 1.516585D+00
MO Center= 6.8D-01, -1.4D-01, 4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.648705 6 C s 134 11.127318 5 C s
159 3.450941 6 C s 130 -3.337477 5 C s
177 3.144900 6 C dxx 148 -2.946285 5 C dxx
182 2.767419 6 C dzz 151 -2.696159 5 C dyy
104 -2.462048 4 Si py 138 2.249742 5 C s
Vector 204 Occ=0.000000D+00 E= 1.525607D+00
MO Center= 4.7D-01, 2.2D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.832246 4 Si s 72 -11.617141 3 O s
43 6.438176 2 C s 192 -6.325749 7 C s
106 -5.159888 4 Si px 14 -5.108481 1 C s
39 3.633807 2 C s 73 -3.597915 3 O px
6 -3.018708 1 C s 109 2.945048 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.544969D+00
MO Center= 2.9D-01, -6.5D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -8.487423 4 Si s 43 8.399138 2 C s
134 -7.343787 5 C s 163 -6.898023 6 C s
10 6.649655 1 C s 112 -4.352015 4 Si pz
93 3.800167 4 Si s 111 3.513338 4 Si py
14 -3.157317 1 C s 6 -2.892210 1 C s
Vector 206 Occ=0.000000D+00 E= 1.562695D+00
MO Center= -1.1D+00, -2.6D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.054123 4 Si s 39 -15.947758 2 C s
192 12.448623 7 C s 43 -12.240037 2 C s
93 -11.713362 4 Si s 72 9.753726 3 O s
14 9.595905 1 C s 167 -9.301758 6 C s
138 -9.201183 5 C s 10 8.864889 1 C s
Vector 207 Occ=0.000000D+00 E= 1.585052D+00
MO Center= -2.0D-01, -8.3D-02, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.400958 7 C s 109 9.803709 4 Si s
138 -4.535598 5 C s 163 4.498016 6 C s
188 -3.762742 7 C s 209 -3.656402 7 C dyy
93 -3.218281 4 Si s 206 -2.945387 7 C dxx
25 -2.440513 1 C dxy 43 -2.269842 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585252D+00
MO Center= -8.2D-02, 4.6D-01, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.678068 7 C s 109 11.988969 4 Si s
167 -4.838037 6 C s 188 -4.624718 7 C s
134 4.358277 5 C s 211 -4.208418 7 C dzz
93 -3.762379 4 Si s 206 -3.614611 7 C dxx
209 -3.001925 7 C dyy 43 -2.862047 2 C s
Vector 209 Occ=0.000000D+00 E= 1.595676D+00
MO Center= 1.0D-01, -1.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.315916 4 Si s 93 -16.801804 4 Si s
134 14.091120 5 C s 163 14.019186 6 C s
72 6.116794 3 O s 10 5.720240 1 C s
130 -5.643625 5 C s 159 -5.605808 6 C s
138 -5.405900 5 C s 167 -5.402761 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616380D+00
MO Center= -1.8D+00, -2.9D-01, 3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.169822 4 Si s 39 -6.415187 2 C s
43 -6.166345 2 C s 10 -5.978612 1 C s
14 -5.612169 1 C s 196 -4.234036 7 C s
163 -3.626427 6 C s 134 -3.569549 5 C s
254 3.376515 12 H s 244 3.340257 11 H s
Vector 211 Occ=0.000000D+00 E= 1.624284D+00
MO Center= 2.9D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.890919 7 C s 39 -11.044333 2 C s
163 -7.478421 6 C s 134 -7.385738 5 C s
112 6.576594 4 Si pz 93 6.466415 4 Si s
167 -6.185867 6 C s 138 -6.121617 5 C s
111 -5.394027 4 Si py 14 -4.997458 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633043D+00
MO Center= 9.7D-01, -2.6D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.284306 5 C s 167 -8.994162 6 C s
134 4.712939 5 C s 163 -4.563824 6 C s
284 -2.758774 15 H s 264 -2.709360 13 H s
304 2.719047 17 H s 294 2.645143 16 H s
274 -2.530362 14 H s 314 2.470500 18 H s
Vector 213 Occ=0.000000D+00 E= 1.655961D+00
MO Center= 1.1D-01, -4.3D-01, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.135513 2 C s 109 12.900376 4 Si s
167 -8.778469 6 C s 138 -8.529847 5 C s
35 -7.896331 2 C s 10 -7.476587 1 C s
56 -5.409234 2 C dyy 58 -5.159649 2 C dzz
93 -4.880045 4 Si s 72 -4.720893 3 O s
Vector 214 Occ=0.000000D+00 E= 1.681736D+00
MO Center= -2.1D-01, -6.8D-02, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.498447 2 C s 93 12.900425 4 Si s
72 -8.144883 3 O s 10 -7.734167 1 C s
138 7.306836 5 C s 167 6.390198 6 C s
134 -6.016766 5 C s 35 -5.968481 2 C s
196 -5.444437 7 C s 163 -4.927546 6 C s
Vector 215 Occ=0.000000D+00 E= 1.685442D+00
MO Center= 1.0D+00, -1.3D-01, 5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.229034 6 C s 134 -7.342821 5 C s
167 -7.086161 6 C s 159 -6.774537 6 C s
130 6.098975 5 C s 138 5.739159 5 C s
182 -4.349148 6 C dzz 177 -4.265411 6 C dxx
180 -4.157297 6 C dyy 153 3.990507 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688932D+00
MO Center= 3.8D-01, 4.8D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.411850 4 Si s 196 10.489983 7 C s
39 10.403853 2 C s 72 -9.874522 3 O s
14 -4.960616 1 C s 35 -4.967613 2 C s
188 4.920712 7 C s 10 -4.658171 1 C s
112 3.358245 4 Si pz 56 -3.165059 2 C dyy
Vector 217 Occ=0.000000D+00 E= 1.729842D+00
MO Center= 4.1D-01, 8.6D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.699410 4 Si s 39 -6.959935 2 C s
68 5.737686 3 O s 72 -5.354719 3 O s
192 5.355146 7 C s 106 -4.857690 4 Si px
73 -4.020925 3 O px 103 3.938620 4 Si px
188 -3.502786 7 C s 138 3.159387 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763581D+00
MO Center= -3.6D-01, 4.4D-02, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.183487 1 C s 93 6.284178 4 Si s
192 -6.263847 7 C s 39 5.758556 2 C s
10 -5.370973 1 C s 43 -5.083404 2 C s
72 -4.990161 3 O s 109 -4.704408 4 Si s
44 4.456375 2 C px 188 3.488703 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890370D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.964672 4 Si s 68 -8.123861 3 O s
39 7.638268 2 C s 103 -6.587050 4 Si px
72 -5.882521 3 O s 69 -3.840679 3 O px
10 -3.755724 1 C s 119 2.887806 4 Si dxx
192 -2.733871 7 C s 188 2.651348 7 C s
Vector 220 Occ=0.000000D+00 E= 1.896899D+00
MO Center= -6.5D-02, -1.5D-03, 4.9D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.202942 5 C s 163 -5.105238 6 C s
130 -2.262594 5 C s 159 2.198436 6 C s
148 -1.847902 5 C dxx 177 1.845600 6 C dxx
151 -1.641730 5 C dyy 182 1.629280 6 C dzz
153 -1.596064 5 C dzz 180 1.497303 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973720D+00
MO Center= -3.9D-01, 2.6D-02, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.204261 4 Si s 196 3.646597 7 C s
134 -3.547779 5 C s 163 -3.483417 6 C s
39 -3.389673 2 C s 73 -2.715150 3 O px
14 -2.411312 1 C s 44 -2.142983 2 C px
72 -1.822622 3 O s 112 1.710889 4 Si pz
Vector 222 Occ=0.000000D+00 E= 1.992843D+00
MO Center= 5.7D-01, 1.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.102448 6 C s 134 3.072274 5 C s
104 -2.018528 4 Si py 120 -1.935901 4 Si dxy
105 -1.637836 4 Si pz 121 -1.489352 4 Si dxz
138 1.152518 5 C s 114 1.121925 4 Si dxy
167 -1.117438 6 C s 124 -1.044439 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.080423D+00
MO Center= 1.6D-01, 7.4D-03, -6.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.362302 2 C s 14 -5.349474 1 C s
93 -5.098731 4 Si s 68 -3.420461 3 O s
123 3.240375 4 Si dyz 109 2.873461 4 Si s
10 2.528978 1 C s 40 2.348138 2 C px
138 -2.218956 5 C s 167 -2.208666 6 C s
Vector 224 Occ=0.000000D+00 E= 2.112003D+00
MO Center= -2.5D-01, 1.8D-02, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.164778 4 Si dxy 121 1.750535 4 Si dxz
54 1.249604 2 C dxy 56 1.074678 2 C dyy
293 -1.072789 16 H s 263 1.061837 13 H s
55 1.030377 2 C dxz 130 -1.032101 5 C s
58 -0.997850 2 C dzz 159 0.995430 6 C s
Vector 225 Occ=0.000000D+00 E= 2.149212D+00
MO Center= 5.4D-01, 7.5D-02, -8.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.703787 4 Si s 121 -3.125884 4 Si dxz
120 2.494892 4 Si dxy 72 -1.923256 3 O s
68 -1.729035 3 O s 14 1.460544 1 C s
71 -1.451202 3 O pz 115 1.432993 4 Si dxz
181 1.345834 6 C dyz 35 1.239141 2 C s
Vector 226 Occ=0.000000D+00 E= 2.185637D+00
MO Center= 8.1D-02, 1.2D-02, -9.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.698377 4 Si dyy 124 -1.669684 4 Si dzz
120 1.432388 4 Si dxy 121 1.307728 4 Si dxz
70 1.128943 3 O py 177 -1.134225 6 C dxx
148 1.123094 5 C dxx 283 -1.042324 15 H s
303 1.028984 17 H s 71 0.932431 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314899D+00
MO Center= -6.8D-01, -1.7D-02, 1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.210396 3 O s 39 -4.620430 2 C s
43 -4.107704 2 C s 196 2.278395 7 C s
40 -2.022862 2 C px 93 1.891789 4 Si s
42 1.824195 2 C pz 14 1.762732 1 C s
41 -1.514084 2 C py 64 -1.520827 3 O s
Vector 228 Occ=0.000000D+00 E= 2.516724D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.707927 4 Si s 72 6.419784 3 O s
109 6.073600 4 Si s 39 -4.257223 2 C s
43 -3.847395 2 C s 92 3.670336 4 Si s
68 -3.467236 3 O s 69 -3.171147 3 O px
73 2.489944 3 O px 138 -2.328766 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612545D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.916134 5 C s 167 -3.889062 6 C s
243 -2.433710 11 H s 253 2.439669 12 H s
223 2.328524 9 H s 233 -2.327992 10 H s
111 -2.004874 4 Si py 41 -1.875028 2 C py
12 1.687795 1 C py 112 -1.613131 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.621834D+00
MO Center= 1.2D+00, 9.8D-02, -1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.275030 5 C s 167 -2.072278 6 C s
303 1.870255 17 H s 107 -1.832681 4 Si py
283 -1.820900 15 H s 108 -1.451920 4 Si pz
333 1.357588 20 H s 323 -1.334059 19 H s
168 1.286941 6 C px 263 1.278862 13 H s
Vector 231 Occ=0.000000D+00 E= 2.649709D+00
MO Center= 7.7D-01, 1.3D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.407930 2 C s 109 -11.455578 4 Si s
14 -6.579768 1 C s 167 5.245176 6 C s
138 5.093981 5 C s 39 4.932611 2 C s
112 -4.441650 4 Si pz 196 -4.327618 7 C s
111 3.659645 4 Si py 72 -3.382027 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767947D+00
MO Center= -9.0D-02, -2.0D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.970307 4 Si s 39 6.149647 2 C s
72 -5.318645 3 O s 92 5.109054 4 Si s
109 4.115429 4 Si s 119 -3.965317 4 Si dxx
124 -3.789620 4 Si dzz 122 -3.637740 4 Si dyy
192 -3.462479 7 C s 196 -3.471634 7 C s
Vector 233 Occ=0.000000D+00 E= 2.785161D+00
MO Center= -6.8D-01, -2.4D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.172081 4 Si s 92 3.593627 4 Si s
134 -3.527705 5 C s 163 -3.541634 6 C s
72 -3.472117 3 O s 213 -3.418692 8 H s
122 -3.198382 4 Si dyy 73 -3.108855 3 O px
124 -3.074227 4 Si dzz 39 -2.632413 2 C s
Vector 234 Occ=0.000000D+00 E= 2.827382D+00
MO Center= 1.1D+00, 8.3D-01, -9.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -2.633742 20 H s 323 2.617443 19 H s
194 -1.807682 7 C py 163 -1.761693 6 C s
134 1.751581 5 C s 159 1.607260 6 C s
130 -1.568461 5 C s 313 -1.508541 18 H s
273 1.485605 14 H s 195 -1.469479 7 C pz
Vector 235 Occ=0.000000D+00 E= 2.830747D+00
MO Center= 6.8D-01, -2.2D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.718011 14 H s 313 -2.677357 18 H s
166 -1.862867 6 C pz 136 -1.746694 5 C py
170 1.404813 6 C pz 293 1.367368 16 H s
295 -1.361317 16 H s 265 1.295664 13 H s
140 1.264652 5 C py 263 -1.235732 13 H s
Vector 236 Occ=0.000000D+00 E= 2.838617D+00
MO Center= 9.0D-01, 4.7D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.220496 2 C s 43 4.717960 2 C s
343 -3.501500 21 H s 73 2.452433 3 O px
193 2.395543 7 C px 93 -2.305289 4 Si s
213 2.246149 8 H s 14 -2.164845 1 C s
109 -2.170765 4 Si s 263 -2.110537 13 H s
Vector 237 Occ=0.000000D+00 E= 2.854095D+00
MO Center= 1.7D+00, -2.7D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.902260 4 Si s 72 -4.664550 3 O s
39 3.871997 2 C s 303 2.737156 17 H s
283 2.715887 15 H s 68 2.384347 3 O s
119 -2.214941 4 Si dxx 103 2.144372 4 Si px
293 -1.618687 16 H s 69 1.597798 3 O px
Vector 238 Occ=0.000000D+00 E= 2.878339D+00
MO Center= -4.8D-01, -5.5D-02, 5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.369733 4 Si s 43 8.486459 2 C s
14 -7.873632 1 C s 109 -7.553307 4 Si s
72 -3.900385 3 O s 130 2.548653 5 C s
159 2.506928 6 C s 134 -2.338332 5 C s
163 -2.277171 6 C s 273 -2.179683 14 H s
Vector 239 Occ=0.000000D+00 E= 2.883579D+00
MO Center= -1.3D+00, -5.9D-01, 7.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.521742 11 H s 253 -2.451830 12 H s
233 -1.823168 10 H s 223 1.679346 9 H s
41 1.473532 2 C py 245 -1.430915 11 H s
255 1.396709 12 H s 313 -1.288291 18 H s
45 -1.243849 2 C py 111 1.230983 4 Si py
Vector 240 Occ=0.000000D+00 E= 2.936823D+00
MO Center= -1.5D+00, -6.3D-02, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.656232 4 Si s 14 6.515112 1 C s
43 -5.599461 2 C s 73 -3.030059 3 O px
223 3.021820 9 H s 233 3.015103 10 H s
10 -2.492496 1 C s 72 -2.495277 3 O s
35 2.307922 2 C s 39 -2.283332 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971624D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.994103 4 Si s 43 -5.441416 2 C s
112 3.823134 4 Si pz 111 -3.126765 4 Si py
44 -2.771813 2 C px 243 -2.754153 11 H s
253 -2.745933 12 H s 14 -2.288496 1 C s
167 -1.893817 6 C s 138 -1.868766 5 C s
Vector 242 Occ=0.000000D+00 E= 3.088106D+00
MO Center= -1.6D+00, -3.5D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.175833 4 Si s 72 -7.122826 3 O s
68 6.276987 3 O s 43 5.828942 2 C s
10 -3.784391 1 C s 14 -3.304515 1 C s
223 2.049488 9 H s 233 2.048919 10 H s
106 -2.013506 4 Si px 243 1.682410 11 H s
Vector 243 Occ=0.000000D+00 E= 3.120578D+00
MO Center= 1.4D+00, -1.1D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.115676 6 C s 138 -3.516658 5 C s
163 -3.130150 6 C s 134 2.807646 5 C s
104 -2.549217 4 Si py 313 2.374658 18 H s
293 2.221963 16 H s 273 -2.152080 14 H s
263 -1.870535 13 H s 303 1.851638 17 H s
Vector 244 Occ=0.000000D+00 E= 3.124284D+00
MO Center= 1.2D+00, 6.3D-01, -5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.779154 7 C s 138 -3.222423 5 C s
192 -3.044945 7 C s 333 2.878041 20 H s
323 2.739411 19 H s 105 -2.601707 4 Si pz
167 -2.423471 6 C s 134 2.191490 5 C s
93 -1.994611 4 Si s 343 1.975006 21 H s
Vector 245 Occ=0.000000D+00 E= 3.170519D+00
MO Center= 1.1D+00, 2.5D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.844782 4 Si s 43 2.429037 2 C s
10 1.580972 1 C s 192 -1.536670 7 C s
263 -1.360038 13 H s 273 -1.358719 14 H s
130 1.351667 5 C s 313 -1.355466 18 H s
109 -1.325567 4 Si s 159 1.327360 6 C s
Vector 246 Occ=0.000000D+00 E= 3.188080D+00
MO Center= 1.3D+00, -8.1D-02, 5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.278211 16 H s 263 2.191145 13 H s
283 1.562732 15 H s 303 -1.456784 17 H s
313 1.352565 18 H s 166 1.323501 6 C pz
181 -1.250430 6 C dyz 273 -1.230585 14 H s
136 1.208645 5 C py 333 -1.173954 20 H s
Vector 247 Occ=0.000000D+00 E= 3.197312D+00
MO Center= -7.7D-01, -5.0D-02, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.613689 15 H s 303 -2.435643 17 H s
138 1.830035 5 C s 167 -1.741833 6 C s
130 -1.621435 5 C s 233 -1.534626 10 H s
159 1.509980 6 C s 223 1.504665 9 H s
148 -1.316040 5 C dxx 323 -1.234389 19 H s
Vector 248 Occ=0.000000D+00 E= 3.205853D+00
MO Center= 1.3D+00, 5.7D-01, -6.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.129988 21 H s 188 -2.682814 7 C s
196 2.292597 7 C s 206 -2.150834 7 C dxx
303 -2.019316 17 H s 273 -1.984811 14 H s
313 -1.966320 18 H s 333 1.788015 20 H s
323 1.777250 19 H s 283 -1.732791 15 H s
Vector 249 Occ=0.000000D+00 E= 3.216303D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.950126 2 C s 213 -2.447024 8 H s
109 -2.244190 4 Si s 93 -2.000760 4 Si s
10 1.864000 1 C s 14 -1.311289 1 C s
28 -1.138776 1 C dyz 39 1.036929 2 C s
196 0.919326 7 C s 73 0.851155 3 O px
Vector 250 Occ=0.000000D+00 E= 3.223465D+00
MO Center= -8.2D-01, 3.6D-02, -7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.214539 17 H s 283 -2.174049 15 H s
138 -2.128933 5 C s 167 2.131754 6 C s
159 -1.962862 6 C s 130 1.937120 5 C s
313 1.663230 18 H s 273 -1.587977 14 H s
263 -1.527232 13 H s 293 1.524108 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239211D+00
MO Center= 5.7D-01, 3.3D-02, 1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.448459 4 Si s 68 3.933621 3 O s
273 2.298001 14 H s 72 -2.213236 3 O s
313 2.194935 18 H s 93 1.662461 4 Si s
112 1.515875 4 Si pz 14 -1.389981 1 C s
111 -1.245275 4 Si py 44 -1.203715 2 C px
Vector 252 Occ=0.000000D+00 E= 3.243981D+00
MO Center= 1.3D+00, -2.6D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.187577 13 H s 293 -2.169345 16 H s
182 1.040349 6 C dzz 303 0.921489 17 H s
153 -0.904921 5 C dzz 130 -0.888299 5 C s
159 0.882565 6 C s 313 -0.848325 18 H s
152 0.843246 5 C dyz 151 -0.838468 5 C dyy
Vector 253 Occ=0.000000D+00 E= 3.276347D+00
MO Center= -2.9D-01, 5.5D-02, -6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.203724 3 O s 72 -6.085218 3 O s
43 6.022342 2 C s 14 -3.425106 1 C s
93 3.267168 4 Si s 39 2.939966 2 C s
323 2.030812 19 H s 333 1.969524 20 H s
40 1.910287 2 C px 188 -1.729014 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283410D+00
MO Center= 1.7D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.038631 12 H s 243 1.020950 11 H s
333 0.915144 20 H s 323 -0.874622 19 H s
273 0.843166 14 H s 313 -0.845128 18 H s
134 -0.773964 5 C s 163 0.774877 6 C s
41 0.749749 2 C py 263 0.713125 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314373D+00
MO Center= 1.0D+00, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.664397 4 Si s 93 3.498732 4 Si s
103 2.804180 4 Si px 119 -2.163987 4 Si dxx
68 2.025829 3 O s 72 -1.905468 3 O s
69 1.821235 3 O px 192 -1.677196 7 C s
10 1.598957 1 C s 92 1.429415 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.325418D+00
MO Center= -1.4D-02, -6.4D-02, 6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.950914 13 H s 293 -0.940297 16 H s
243 0.831171 11 H s 253 -0.829606 12 H s
166 0.780969 6 C pz 111 0.764478 4 Si py
136 0.752386 5 C py 41 0.714727 2 C py
163 0.661575 6 C s 56 -0.640622 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.393465D+00
MO Center= 1.5D+00, -1.7D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.241685 15 H s 303 2.242059 17 H s
138 2.060017 5 C s 167 -1.995958 6 C s
130 1.622742 5 C s 159 -1.612583 6 C s
263 -1.279156 13 H s 293 1.249654 16 H s
164 -1.105668 6 C px 135 1.089824 5 C px
Vector 258 Occ=0.000000D+00 E= 3.399033D+00
MO Center= 8.3D-01, 3.6D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.986296 7 C s 10 -2.708121 1 C s
68 -2.377662 3 O s 188 2.061675 7 C s
343 -2.008258 21 H s 167 -1.929678 6 C s
138 -1.793034 5 C s 39 1.761296 2 C s
323 -1.713181 19 H s 333 -1.699553 20 H s
Vector 259 Occ=0.000000D+00 E= 3.407335D+00
MO Center= 8.1D-01, -2.3D-02, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.272249 4 Si dxz 313 1.224155 18 H s
133 1.122498 5 C pz 161 1.101213 6 C py
263 -1.090790 13 H s 273 -1.087272 14 H s
120 1.081786 4 Si dxy 167 -1.078215 6 C s
10 1.067311 1 C s 138 1.046647 5 C s
Vector 260 Occ=0.000000D+00 E= 3.411961D+00
MO Center= 3.1D-01, 3.1D-01, -6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.322444 1 C s 93 -3.402941 4 Si s
40 3.045586 2 C px 11 2.175994 1 C px
43 2.168342 2 C s 14 -1.881264 1 C s
109 1.678618 4 Si s 343 -1.316606 21 H s
193 1.293043 7 C px 53 -1.118391 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.476336D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.194791 1 C dxy 41 -1.110140 2 C py
243 -0.994377 11 H s 253 0.994347 12 H s
26 0.971490 1 C dxz 42 -0.942922 2 C pz
137 0.843175 5 C pz 165 0.831831 6 C py
19 -0.822407 1 C dxy 120 0.817688 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486504D+00
MO Center= -9.2D-01, -2.6D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.940452 2 C s 10 -5.179274 1 C s
109 -5.120866 4 Si s 43 4.584797 2 C s
72 -3.923938 3 O s 93 3.514886 4 Si s
11 -3.147484 1 C px 14 -2.156302 1 C s
167 2.052965 6 C s 138 2.008040 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522267D+00
MO Center= -1.1D+00, -2.2D-01, 3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.859229 3 O s 39 -2.844129 2 C s
134 2.744407 5 C s 10 2.698673 1 C s
93 -2.197671 4 Si s 42 1.871843 2 C pz
105 -1.610893 4 Si pz 38 1.498688 2 C pz
253 -1.425708 12 H s 35 1.264168 2 C s
Vector 264 Occ=0.000000D+00 E= 3.522885D+00
MO Center= 3.0D-01, -1.1D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.537932 6 C s 68 3.222913 3 O s
134 -2.085150 5 C s 104 1.818767 4 Si py
39 -1.571366 2 C s 10 1.559840 1 C s
167 1.433812 6 C s 138 -1.316782 5 C s
93 -1.254801 4 Si s 124 1.226935 4 Si dzz
Vector 265 Occ=0.000000D+00 E= 3.536383D+00
MO Center= 1.6D-01, -1.6D-02, 5.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.232509 7 C s 196 3.110494 7 C s
134 -2.820355 5 C s 163 -2.714185 6 C s
43 -2.396813 2 C s 123 2.122627 4 Si dyz
105 1.813276 4 Si pz 14 1.590351 1 C s
39 -1.561677 2 C s 138 -1.448650 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557022D+00
MO Center= -1.4D+00, -3.8D-01, 4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.674826 2 C s 68 -4.614532 3 O s
192 -3.387999 7 C s 196 -2.702290 7 C s
57 -2.526145 2 C dyz 35 -2.164980 2 C s
42 -2.073921 2 C pz 138 1.960433 5 C s
167 1.839563 6 C s 41 1.661194 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567205D+00
MO Center= 2.1D-01, -2.5D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.387033 6 C s 134 3.344908 5 C s
167 -2.191176 6 C s 104 -2.019765 4 Si py
138 2.029841 5 C s 105 -1.615135 4 Si pz
165 -1.305546 6 C py 41 -1.250359 2 C py
137 -1.234738 5 C pz 107 -1.171322 4 Si py
Vector 268 Occ=0.000000D+00 E= 3.569282D+00
MO Center= 4.9D-01, 1.7D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.036717 13 H s 293 -2.023983 16 H s
162 1.492885 6 C pz 132 1.369042 5 C py
223 -1.343713 9 H s 233 1.328552 10 H s
166 1.171338 6 C pz 181 -1.140853 6 C dyz
190 -1.125359 7 C py 333 -1.104072 20 H s
Vector 269 Occ=0.000000D+00 E= 3.579038D+00
MO Center= -1.4D+00, -1.1D-01, 5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.737499 7 C s 68 2.148754 3 O s
28 -2.046949 1 C dyz 13 1.845659 1 C pz
55 1.783608 2 C dxz 223 1.685933 9 H s
213 -1.443936 8 H s 54 -1.406594 2 C dxy
109 1.358029 4 Si s 343 1.355784 21 H s
Vector 270 Occ=0.000000D+00 E= 3.580012D+00
MO Center= 5.7D-01, 3.5D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.874604 19 H s 273 -1.645062 14 H s
131 -1.505106 5 C px 283 1.306486 15 H s
313 1.307920 18 H s 253 1.237733 12 H s
195 -1.139172 7 C pz 343 -1.142391 21 H s
207 1.098378 7 C dxy 190 -1.076530 7 C py
Vector 271 Occ=0.000000D+00 E= 3.580718D+00
MO Center= 3.0D-01, -1.2D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.015576 21 H s 189 -1.560212 7 C px
43 1.524291 2 C s 72 1.503709 3 O s
303 -1.499572 17 H s 160 1.297447 6 C px
193 -1.229749 7 C px 93 -1.214529 4 Si s
333 -1.199424 20 H s 14 -1.179571 1 C s
Vector 272 Occ=0.000000D+00 E= 3.595943D+00
MO Center= -7.6D-01, -4.2D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.317832 9 H s 233 -2.246867 10 H s
8 1.856311 1 C py 303 1.797506 17 H s
283 -1.697391 15 H s 9 1.530748 1 C pz
12 1.426534 1 C py 160 -1.427191 6 C px
131 1.378787 5 C px 134 1.363175 5 C s
Vector 273 Occ=0.000000D+00 E= 3.598190D+00
MO Center= 7.5D-01, 7.1D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.444763 7 C s 109 4.050993 4 Si s
39 -3.553994 2 C s 43 -3.012630 2 C s
72 2.804831 3 O s 14 1.761615 1 C s
208 -1.562784 7 C dxz 10 1.537502 1 C s
195 1.516885 7 C pz 189 1.490286 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616133D+00
MO Center= 2.1D-01, -1.1D-02, 3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.704255 8 H s 14 2.477411 1 C s
163 1.897707 6 C s 134 1.774132 5 C s
6 -1.672694 1 C s 189 -1.500489 7 C px
109 1.461189 4 Si s 343 1.394463 21 H s
28 1.341971 1 C dyz 323 -1.261421 19 H s
Vector 275 Occ=0.000000D+00 E= 3.623388D+00
MO Center= -2.4D-01, 5.6D-03, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -2.040819 12 H s 243 1.909021 11 H s
54 1.631368 2 C dxy 333 1.639399 20 H s
323 -1.581467 19 H s 134 -1.452490 5 C s
37 1.419824 2 C py 190 1.400470 7 C py
163 1.362245 6 C s 293 -1.316022 16 H s
Vector 276 Occ=0.000000D+00 E= 3.630662D+00
MO Center= 3.8D-01, -1.6D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.483831 2 C s 72 -2.312166 3 O s
263 -2.279120 13 H s 293 -2.043695 16 H s
132 -1.868389 5 C py 162 1.800854 6 C pz
213 1.771146 8 H s 273 1.752158 14 H s
109 1.710340 4 Si s 181 -1.718684 6 C dyz
Vector 277 Occ=0.000000D+00 E= 3.630750D+00
MO Center= -9.9D-01, -3.0D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.229326 12 H s 243 3.181721 11 H s
37 2.074110 2 C py 41 1.868267 2 C py
38 1.764210 2 C pz 42 1.742846 2 C pz
58 1.747115 2 C dzz 223 1.677273 9 H s
56 -1.634617 2 C dyy 323 1.611303 19 H s
Vector 278 Occ=0.000000D+00 E= 3.641438D+00
MO Center= -1.9D-01, -1.8D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.030858 4 Si s 6 1.950312 1 C s
223 -1.958517 9 H s 35 1.868592 2 C s
243 -1.848916 11 H s 109 1.784662 4 Si s
253 -1.715420 12 H s 192 -1.599767 7 C s
233 -1.596397 10 H s 73 -1.557359 3 O px
Vector 279 Occ=0.000000D+00 E= 3.642844D+00
MO Center= -1.9D-01, -1.0D-01, 1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 1.831859 20 H s 54 -1.660164 2 C dxy
323 -1.509406 19 H s 25 -1.332821 1 C dxy
303 -1.316480 17 H s 208 -1.272462 7 C dxz
194 1.194861 7 C py 233 -1.151395 10 H s
190 1.142303 7 C py 283 1.035641 15 H s
Vector 280 Occ=0.000000D+00 E= 3.649600D+00
MO Center= -1.7D-01, -3.4D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.394055 4 Si s 213 1.927882 8 H s
123 -1.740354 4 Si dyz 57 -1.681788 2 C dyz
263 1.680636 13 H s 138 -1.672242 5 C s
167 -1.644535 6 C s 293 1.644475 16 H s
14 -1.534769 1 C s 243 1.397988 11 H s
Vector 281 Occ=0.000000D+00 E= 3.658661D+00
MO Center= 7.5D-01, -5.2D-02, 1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.833867 4 Si s 93 -3.932069 4 Si s
134 3.034066 5 C s 163 3.032890 6 C s
192 2.558142 7 C s 138 -2.519088 5 C s
167 -2.509059 6 C s 72 2.457511 3 O s
68 -2.408022 3 O s 39 -2.113622 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713346D+00
MO Center= -1.3D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.834800 4 Si s 43 -4.448590 2 C s
39 -4.228695 2 C s 68 -3.501511 3 O s
112 2.372985 4 Si pz 213 -2.356455 8 H s
35 2.050980 2 C s 44 -1.997826 2 C px
283 1.961271 15 H s 303 1.960809 17 H s
Vector 283 Occ=0.000000D+00 E= 3.778062D+00
MO Center= -1.0D+00, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.094885 4 Si s 68 4.639830 3 O s
43 -4.082719 2 C s 72 -2.221574 3 O s
14 2.197069 1 C s 163 1.994595 6 C s
134 1.964398 5 C s 93 1.793658 4 Si s
39 1.777479 2 C s 40 -1.534876 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808404D+00
MO Center= -1.7D+00, 2.3D-01, -3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.570120 5 C s 111 0.560769 4 Si py
238 -0.554116 10 H pz 227 -0.525008 9 H py
112 0.511292 4 Si pz 167 0.475572 6 C s
217 0.455434 8 H py 241 0.416669 10 H pz
230 0.390938 9 H py 336 -0.385235 20 H px
Vector 285 Occ=0.000000D+00 E= 3.820191D+00
MO Center= 7.1D-01, -8.3D-02, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.801380 5 C s 167 -0.773021 6 C s
107 -0.603400 4 Si py 134 0.606223 5 C s
41 -0.570716 2 C py 163 -0.511599 6 C s
108 -0.487799 4 Si pz 42 -0.469569 2 C pz
253 0.452724 12 H s 243 -0.450247 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829416D+00
MO Center= 3.3D-01, 4.9D-01, -5.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.581807 4 Si py 134 0.583250 5 C s
45 -0.472243 2 C py 163 -0.472857 6 C s
112 0.435759 4 Si pz 336 0.432396 20 H px
167 0.418673 6 C s 326 -0.420325 19 H px
244 -0.416635 11 H s 254 0.415850 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843313D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.954611 4 Si s 112 2.182971 4 Si pz
196 2.165111 7 C s 68 2.099370 3 O s
167 -2.105223 6 C s 138 -2.051906 5 C s
40 -1.869217 2 C px 111 -1.796864 4 Si py
14 -1.371756 1 C s 44 -1.233776 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947441D+00
MO Center= -7.6D-01, -8.3D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.413466 5 C s 167 -1.355425 6 C s
248 0.722665 11 H pz 257 0.700763 12 H py
260 -0.627724 12 H py 251 -0.615416 11 H pz
111 -0.601697 4 Si py 41 0.579285 2 C py
112 -0.509949 4 Si pz 37 -0.487835 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966096D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.804539 2 C s 14 -1.515949 1 C s
109 -1.397192 4 Si s 39 0.832419 2 C s
93 -0.835860 4 Si s 11 0.812499 1 C px
112 -0.740121 4 Si pz 167 0.668334 6 C s
111 0.618558 4 Si py 138 0.604007 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971592D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.856111 5 C s 167 -0.776597 6 C s
163 -0.582962 6 C s 134 0.578651 5 C s
243 -0.568441 11 H s 253 0.568295 12 H s
307 0.508368 17 H py 288 0.488771 15 H pz
164 0.476432 6 C px 178 0.470383 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998648D+00
MO Center= 1.7D-02, -1.6D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.925000 5 C s 163 -0.914224 6 C s
173 -0.422093 6 C dxz 223 -0.406387 9 H s
143 -0.403832 5 C dxy 181 -0.401127 6 C dyz
170 0.398204 6 C pz 233 0.393371 10 H s
140 0.379731 5 C py 179 0.374717 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013371D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.703444 1 C s 43 -4.031125 2 C s
93 3.819007 4 Si s 39 2.500551 2 C s
10 -1.934469 1 C s 72 -1.775713 3 O s
11 -1.749112 1 C px 40 -1.507847 2 C px
44 1.508400 2 C px 35 -1.379410 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027373D+00
MO Center= -1.4D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.819462 11 H s 254 -0.809034 12 H s
41 0.744907 2 C py 45 0.674625 2 C py
243 0.654339 11 H s 253 -0.648137 12 H s
42 0.602258 2 C pz 226 -0.559258 9 H px
46 0.549779 2 C pz 236 0.549160 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059603D+00
MO Center= 4.1D-01, 7.1D-01, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.408087 6 C s 134 3.198838 5 C s
167 -2.535912 6 C s 138 2.355766 5 C s
107 -2.107348 4 Si py 108 -1.565955 4 Si pz
159 0.790328 6 C s 130 -0.750167 5 C s
169 -0.712808 6 C py 177 0.662848 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.075483D+00
MO Center= -1.8D+00, -5.5D-01, 5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.560451 3 O s 93 -2.364806 4 Si s
192 2.307049 7 C s 14 1.888107 1 C s
134 -1.877669 5 C s 108 1.747288 4 Si pz
196 1.602354 7 C s 163 -1.531424 6 C s
43 -1.500548 2 C s 73 1.410139 3 O px
Vector 296 Occ=0.000000D+00 E= 4.078295D+00
MO Center= -2.6D-01, -2.3D-01, 2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.703260 4 Si py 163 0.556106 6 C s
108 0.525200 4 Si pz 259 -0.523533 12 H px
12 -0.498827 1 C py 249 0.466734 11 H px
256 0.460563 12 H px 234 0.430374 10 H s
246 -0.428172 11 H px 229 -0.425095 9 H px
Vector 297 Occ=0.000000D+00 E= 4.081940D+00
MO Center= 6.1D-01, -3.2D-01, 4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.318276 7 C s 109 3.197804 4 Si s
196 3.081996 7 C s 39 -2.365020 2 C s
138 -2.282866 5 C s 167 -2.268658 6 C s
108 1.968130 4 Si pz 14 -1.808947 1 C s
107 -1.619905 4 Si py 112 1.382067 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.089111D+00
MO Center= 7.5D-01, 8.8D-03, -3.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.720222 4 Si s 14 -2.554020 1 C s
138 -2.501868 5 C s 167 -2.397836 6 C s
106 2.042462 4 Si px 93 -1.987229 4 Si s
43 1.843790 2 C s 72 1.742930 3 O s
73 1.475626 3 O px 39 1.067536 2 C s
Vector 299 Occ=0.000000D+00 E= 4.130008D+00
MO Center= -1.7D+00, -5.9D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.888470 1 C s 109 -1.556545 4 Si s
196 -1.547869 7 C s 44 1.507200 2 C px
112 -1.314381 4 Si pz 111 1.149432 4 Si py
108 -1.002451 4 Si pz 167 0.982531 6 C s
72 0.975352 3 O s 12 -0.884905 1 C py
Vector 300 Occ=0.000000D+00 E= 4.130690D+00
MO Center= -2.5D+00, -3.9D-01, 8.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.848081 1 C pz 134 -0.723130 5 C s
14 0.699912 1 C s 107 0.700328 4 Si py
163 0.641432 6 C s 220 -0.628146 8 H py
241 -0.620634 10 H pz 112 -0.615893 4 Si pz
217 0.605767 8 H py 238 0.605713 10 H pz
Vector 301 Occ=0.000000D+00 E= 4.141603D+00
MO Center= 1.4D+00, 5.6D-02, 7.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.436883 4 Si s 14 -1.537987 1 C s
138 -1.100114 5 C s 167 -1.071168 6 C s
106 0.962931 4 Si px 39 0.913573 2 C s
44 -0.908821 2 C px 108 0.844987 4 Si pz
93 -0.789111 4 Si s 40 0.747066 2 C px
Vector 302 Occ=0.000000D+00 E= 4.149794D+00
MO Center= 1.3D+00, 7.1D-01, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.939469 7 C py 195 0.749496 7 C pz
107 -0.743542 4 Si py 108 -0.675416 4 Si pz
350 -0.599601 21 H py 135 -0.593811 5 C px
347 0.575123 21 H py 164 0.551422 6 C px
351 -0.491735 21 H pz 111 0.471834 4 Si py
Vector 303 Occ=0.000000D+00 E= 4.157562D+00
MO Center= 6.5D-01, -4.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.067136 6 C px 135 -0.758049 5 C px
274 -0.654288 14 H s 136 0.584499 5 C py
314 0.543204 18 H s 253 0.494689 12 H s
299 -0.491769 16 H px 319 -0.492614 18 H px
296 0.458396 16 H px 316 0.435587 18 H px
Vector 304 Occ=0.000000D+00 E= 4.158565D+00
MO Center= 3.5D-01, 5.9D-01, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.066599 4 Si s 193 -1.018970 7 C px
93 0.871768 4 Si s 10 -0.811745 1 C s
135 0.757989 5 C px 43 -0.709084 2 C s
166 -0.679168 6 C pz 339 0.573725 20 H px
344 0.571348 21 H s 68 -0.561159 3 O s
Vector 305 Occ=0.000000D+00 E= 4.168908D+00
MO Center= 1.4D+00, 4.4D-01, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.256872 3 O s 93 -5.781733 4 Si s
106 4.064590 4 Si px 39 -3.031701 2 C s
73 1.860254 3 O px 109 1.809834 4 Si s
10 1.618327 1 C s 110 -1.436032 4 Si px
68 -1.312881 3 O s 43 -1.115056 2 C s
Vector 306 Occ=0.000000D+00 E= 4.203487D+00
MO Center= -1.4D+00, -6.3D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.216859 2 C s 43 2.779314 2 C s
68 -2.659694 3 O s 109 -2.153217 4 Si s
14 -2.064350 1 C s 93 -1.968457 4 Si s
42 -1.494729 2 C pz 41 1.218289 2 C py
10 -1.072437 1 C s 73 0.769221 3 O px
Vector 307 Occ=0.000000D+00 E= 4.207338D+00
MO Center= 1.3D+00, -1.1D-02, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.020360 6 C pz 136 0.887590 5 C py
137 -0.830132 5 C pz 138 -0.807677 5 C s
167 0.732875 6 C s 194 -0.702140 7 C py
165 -0.599971 6 C py 195 -0.561660 7 C pz
311 -0.520518 17 H pz 264 0.492377 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251317D+00
MO Center= -1.4D+00, -2.4D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.359337 4 Si s 10 -2.541222 1 C s
109 2.154430 4 Si s 163 -1.736521 6 C s
134 -1.709750 5 C s 72 -1.462186 3 O s
14 -1.276220 1 C s 40 -1.267739 2 C px
196 0.968959 7 C s 108 0.963697 4 Si pz
Vector 309 Occ=0.000000D+00 E= 4.263171D+00
MO Center= 1.8D-01, -2.1D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.737428 4 Si s 72 -2.399724 3 O s
39 1.395435 2 C s 43 1.156089 2 C s
109 1.129389 4 Si s 68 -1.094146 3 O s
10 1.013998 1 C s 92 -0.962041 4 Si s
119 -0.896665 4 Si dxx 124 -0.851886 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.274936D+00
MO Center= 1.2D+00, 9.6D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.629466 7 C s 14 3.436763 1 C s
134 -2.762417 5 C s 109 -1.961313 4 Si s
43 -1.909392 2 C s 195 1.494673 7 C pz
137 1.356831 5 C pz 44 1.283022 2 C px
112 -1.134882 4 Si pz 194 -1.091378 7 C py
Vector 311 Occ=0.000000D+00 E= 4.276034D+00
MO Center= 1.5D+00, -5.4D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.013479 6 C s 134 -3.087184 5 C s
165 1.757823 6 C py 138 -1.391682 5 C s
167 1.281047 6 C s 136 1.232879 5 C py
104 1.190349 4 Si py 137 1.051451 5 C pz
14 -0.963832 1 C s 192 -0.964845 7 C s
Vector 312 Occ=0.000000D+00 E= 4.333688D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.154022 4 Si s 40 -3.011761 2 C px
109 2.876670 4 Si s 72 -1.620742 3 O s
10 -1.578530 1 C s 134 -1.487074 5 C s
138 -1.430203 5 C s 167 -1.402607 6 C s
163 -1.391981 6 C s 43 -1.328005 2 C s
Vector 313 Occ=0.000000D+00 E= 4.470760D+00
MO Center= 1.6D+00, -3.4D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.909608 5 C s 167 -4.776107 6 C s
130 1.518464 5 C s 159 -1.497771 6 C s
264 -1.326543 13 H s 294 1.306879 16 H s
284 -1.285026 15 H s 304 1.268799 17 H s
274 -1.256082 14 H s 165 1.240674 6 C py
Vector 314 Occ=0.000000D+00 E= 4.477720D+00
MO Center= 1.2D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.403359 7 C s 112 2.831775 4 Si pz
167 -2.809369 6 C s 138 -2.757473 5 C s
111 -2.321552 4 Si py 192 -2.236042 7 C s
188 2.203306 7 C s 14 -2.180036 1 C s
43 1.983772 2 C s 206 1.779020 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.497687D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.429619 4 Si s 93 -5.202520 4 Si s
167 -5.198676 6 C s 138 -5.138798 5 C s
134 2.892591 5 C s 163 2.895267 6 C s
196 -2.585153 7 C s 159 -1.924671 6 C s
130 -1.912549 5 C s 43 1.783870 2 C s
Vector 316 Occ=0.000000D+00 E= 4.513440D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.674123 4 Si s 14 -3.716353 1 C s
93 -2.272305 4 Si s 138 -2.237241 5 C s
167 -2.237276 6 C s 43 -1.848692 2 C s
72 1.625544 3 O s 73 1.577430 3 O px
244 1.390261 11 H s 254 1.395489 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879731D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.804893 2 C s 109 -3.339068 4 Si s
14 -2.166947 1 C s 7 -1.498483 1 C px
36 -1.331757 2 C px 24 -1.239239 1 C dxx
53 1.203828 2 C dxx 6 -1.179015 1 C s
35 1.113425 2 C s 68 1.106906 3 O s
Vector 318 Occ=0.000000D+00 E= 5.031886D+00
MO Center= 1.2D+00, 6.8D-02, -6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.793092 6 C dyz 162 -0.751334 6 C pz
132 -0.702082 5 C py 146 -0.674077 5 C dyz
190 0.535090 7 C py 263 -0.514900 13 H s
293 0.507482 16 H s 268 0.474511 13 H pz
138 0.465098 5 C s 201 -0.460238 7 C dxy
Vector 319 Occ=0.000000D+00 E= 5.038658D+00
MO Center= -1.2D+00, -5.7D-01, 6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.872309 11 H s 253 -0.874395 12 H s
37 0.863382 2 C py 38 0.696228 2 C pz
247 0.637757 11 H py 223 0.628770 9 H s
233 -0.627235 10 H s 258 0.616306 12 H pz
8 0.596120 1 C py 244 -0.526293 11 H s
Vector 320 Occ=0.000000D+00 E= 5.040496D+00
MO Center= 1.1D+00, -2.4D-01, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.748503 5 C s 131 0.727471 5 C px
160 -0.682479 6 C px 286 0.653593 15 H px
284 0.627952 15 H s 167 0.624126 6 C s
306 -0.619903 17 H px 304 -0.589420 17 H s
283 -0.533584 15 H s 243 0.523340 11 H s
Vector 321 Occ=0.000000D+00 E= 5.042772D+00
MO Center= 1.5D+00, 8.0D-01, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.112824 4 Si s 189 -1.032956 7 C px
43 -0.904760 2 C s 196 0.902663 7 C s
167 -0.851483 6 C s 346 -0.845221 21 H px
344 -0.778493 21 H s 138 -0.727661 5 C s
14 0.719191 1 C s 343 0.710247 21 H s
Vector 322 Occ=0.000000D+00 E= 5.066454D+00
MO Center= 9.4D-01, 9.9D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.887570 7 C py 138 0.728665 5 C s
191 0.717599 7 C pz 201 -0.695719 7 C dxy
327 0.694627 19 H py 323 -0.686996 19 H s
333 0.668815 20 H s 338 0.652196 20 H pz
167 -0.635293 6 C s 324 0.525814 19 H s
Vector 323 Occ=0.000000D+00 E= 5.069304D+00
MO Center= 1.5D+00, 1.4D-01, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.968454 4 Si s 196 -1.147459 7 C s
43 0.927615 2 C s 93 -0.893617 4 Si s
131 -0.742295 5 C px 160 -0.727032 6 C px
189 -0.728724 7 C px 112 -0.665073 4 Si pz
283 0.662869 15 H s 303 0.656025 17 H s
Vector 324 Occ=0.000000D+00 E= 5.071842D+00
MO Center= 1.9D-01, -4.0D-01, 4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.538003 4 Si s 14 -1.634948 1 C s
44 -1.243993 2 C px 112 1.066170 4 Si pz
111 -0.921886 4 Si py 167 -0.870646 6 C s
175 -0.827118 6 C dyz 162 0.786101 6 C pz
138 -0.771382 5 C s 39 -0.723705 2 C s
Vector 325 Occ=0.000000D+00 E= 5.085368D+00
MO Center= -1.8D+00, -5.6D-01, 6.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.954135 4 Si s 68 -1.227637 3 O s
9 -0.947634 1 C pz 213 0.952212 8 H s
44 -0.880938 2 C px 22 0.785603 1 C dyz
43 -0.780667 2 C s 8 0.770056 1 C py
20 0.700629 1 C dxz 214 -0.620881 8 H s
Vector 326 Occ=0.000000D+00 E= 5.113963D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.926119 1 C py 9 0.747584 1 C pz
237 0.708395 10 H py 228 0.684773 9 H pz
223 0.625421 9 H s 233 -0.624136 10 H s
138 0.599197 5 C s 244 0.597967 11 H s
254 -0.597589 12 H s 167 -0.588922 6 C s
Vector 327 Occ=0.000000D+00 E= 5.143417D+00
MO Center= -9.4D-01, 4.3D-02, -7.7D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.386351 6 C s 138 1.341655 5 C s
66 1.262508 3 O py 70 -1.096972 3 O py
67 1.018195 3 O pz 62 -0.970360 3 O py
245 -0.943339 11 H s 255 0.942283 12 H s
71 -0.882754 3 O pz 45 -0.846676 2 C py
Vector 328 Occ=0.000000D+00 E= 5.325741D+00
MO Center= -9.7D-01, 3.2D-02, -6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.357112 4 Si s 69 2.655703 3 O px
68 2.623252 3 O s 103 1.783340 4 Si px
119 -1.462584 4 Si dxx 65 -1.419097 3 O px
73 -1.370956 3 O px 196 -1.251932 7 C s
43 -1.171322 2 C s 72 -1.054810 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708535D+00
MO Center= -1.0D+00, -6.5D-02, 5.3D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.218279 2 C s 93 3.181703 4 Si s
72 -2.427236 3 O s 109 1.589347 4 Si s
69 1.538395 3 O px 192 -1.431737 7 C s
65 -1.275902 3 O px 73 -1.126913 3 O px
67 1.035364 3 O pz 103 0.984896 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.988262D+00
MO Center= -8.6D-01, 6.6D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.648469 3 O s 93 1.629013 4 Si s
80 1.535418 3 O dyz 196 1.261035 7 C s
163 -1.050920 6 C s 134 -1.036057 5 C s
86 -0.994452 3 O dyz 78 -0.913125 3 O dxz
103 0.872369 4 Si px 43 -0.775842 2 C s
Vector 331 Occ=0.000000D+00 E= 7.014872D+00
MO Center= -8.5D-01, 6.9D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.398807 3 O dxy 78 1.135792 3 O dxz
83 -0.898943 3 O dxy 84 -0.729297 3 O dxz
104 0.612961 4 Si py 243 0.515266 11 H s
253 -0.507332 12 H s 105 0.502737 4 Si pz
54 0.445183 2 C dxy 81 0.431376 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.085097D+00
MO Center= -8.7D-01, 7.4D-02, -1.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.897491 3 O dyy 81 -0.882111 3 O dzz
77 0.663723 3 O dxy 85 -0.637786 3 O dyy
87 0.624487 3 O dzz 78 0.573939 3 O dxz
54 -0.518973 2 C dxy 83 -0.485773 3 O dxy
55 -0.428793 2 C dxz 84 -0.419681 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.382358D+00
MO Center= -8.6D-01, 8.9D-02, -1.3D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.859703 3 O s 109 -2.127877 4 Si s
103 1.299032 4 Si px 43 -1.172173 2 C s
78 1.137889 3 O dxz 84 -1.115898 3 O dxz
77 -0.979908 3 O dxy 83 0.956776 3 O dxy
92 -0.842167 4 Si s 64 -0.824453 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443295D+00
MO Center= -8.4D-01, 7.6D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.839411 3 O px 43 1.362972 2 C s
14 -1.298182 1 C s 103 1.241130 4 Si px
92 -1.056972 4 Si s 35 1.031078 2 C s
40 1.004339 2 C px 72 -1.005342 3 O s
86 0.997561 3 O dyz 80 -0.964907 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.725905D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.350642 4 Si s 192 -4.464391 7 C s
134 -4.004498 5 C s 163 -4.006227 6 C s
92 3.203077 4 Si s 188 -2.561591 7 C s
119 -2.377403 4 Si dxx 72 -2.311581 3 O s
122 -2.209152 4 Si dyy 124 -2.218704 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.831680D+00
MO Center= -2.1D+00, -4.2D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.880925 1 C s 6 5.450179 1 C s
39 3.834567 2 C s 18 -2.656803 1 C dxx
21 -2.644200 1 C dyy 23 -2.644094 1 C dzz
35 2.424340 2 C s 14 2.175053 1 C s
109 -2.162298 4 Si s 192 2.164183 7 C s
Vector 337 Occ=0.000000D+00 E= 8.842673D+00
MO Center= -1.3D+00, -2.7D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.360521 2 C s 10 -5.875817 1 C s
35 3.205489 2 C s 6 -3.133241 1 C s
192 3.123398 7 C s 188 2.559740 7 C s
163 -2.390171 6 C s 134 -2.288048 5 C s
56 -2.220890 2 C dyy 58 -2.191631 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857088D+00
MO Center= 1.5D+00, -2.7D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.232412 5 C s 163 -6.126631 6 C s
130 4.171474 5 C s 159 -4.121437 6 C s
142 -2.281946 5 C dxx 145 -2.286306 5 C dyy
147 -2.278931 5 C dzz 171 2.251133 6 C dxx
174 2.247836 6 C dyy 176 2.256399 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869432D+00
MO Center= 4.5D-02, 1.1D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.494121 2 C s 192 -5.589772 7 C s
188 -3.350395 7 C s 163 3.288798 6 C s
35 3.180026 2 C s 134 3.187229 5 C s
109 -3.126811 4 Si s 56 -2.340354 2 C dyy
58 -2.316569 2 C dzz 53 -2.291294 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913324D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.384329 4 Si s 93 5.272177 4 Si s
92 3.580352 4 Si s 192 3.383913 7 C s
188 2.938807 7 C s 134 2.787462 5 C s
163 2.782997 6 C s 130 2.432921 5 C s
159 2.437136 6 C s 72 -2.225495 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156829D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.259095 4 Si py 98 1.106765 4 Si py
101 -1.017562 4 Si py 105 1.015365 4 Si pz
95 -0.930065 4 Si py 99 0.892368 4 Si pz
102 -0.820501 4 Si pz 167 -0.820676 6 C s
138 0.786532 5 C s 96 -0.749896 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161545D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.579892 4 Si s 196 2.108428 7 C s
112 1.821388 4 Si pz 167 -1.784215 6 C s
138 -1.774929 5 C s 14 -1.666162 1 C s
111 -1.489807 4 Si py 105 -1.287009 4 Si pz
44 -1.104802 2 C px 99 -1.087178 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173989D+01
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.233099 4 Si s 103 -1.711311 4 Si px
97 -1.413304 4 Si px 100 1.386305 4 Si px
10 -1.333708 1 C s 109 1.254045 4 Si s
94 1.165610 4 Si px 68 -1.063372 3 O s
73 -1.033565 3 O px 72 -0.849481 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792475D+01
MO Center= -8.9D-01, 8.4D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512475 3 O s 68 7.478123 3 O s
72 -4.391100 3 O s 43 3.467816 2 C s
76 -3.328679 3 O dxx 79 -3.324205 3 O dyy
81 -3.324092 3 O dzz 82 -2.899816 3 O dxx
85 -2.913084 3 O dyy 87 -2.913416 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506561D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.204963 1 C s 6 4.395312 1 C s
39 4.102359 2 C s 109 -3.828398 4 Si s
134 -3.670598 5 C s 163 -3.641360 6 C s
2 -3.290686 1 C s 130 -2.245746 5 C s
159 -2.230926 6 C s 18 -2.030607 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518357D+01
MO Center= 9.3D-01, 1.1D+00, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.097337 7 C s 109 4.689580 4 Si s
188 4.702458 7 C s 184 -4.152160 7 C s
211 -3.000734 7 C dzz 209 -2.950494 7 C dyy
206 -2.855298 7 C dxx 200 -2.530444 7 C dxx
203 -2.531480 7 C dyy 205 -2.532656 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526192D+01
MO Center= -2.0D-01, -4.4D-01, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.568733 6 C s 10 6.113459 1 C s
134 4.109824 5 C s 192 -3.890174 7 C s
6 3.201584 1 C s 159 2.934463 6 C s
14 2.797607 1 C s 155 -2.735298 6 C s
2 -2.713516 1 C s 196 -2.143806 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526585D+01
MO Center= 1.5D+00, -1.4D-02, 6.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.180505 5 C s 163 -6.328040 6 C s
130 3.835244 5 C s 126 -3.539098 5 C s
159 -3.021742 6 C s 155 2.778681 6 C s
153 -2.668406 5 C dzz 148 -2.589312 5 C dxx
151 -2.537954 5 C dyy 142 -2.163032 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565427D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.155605 2 C s 31 -4.260502 2 C s
10 -4.088584 1 C s 35 3.945895 2 C s
53 -3.533838 2 C dxx 56 -3.511771 2 C dyy
58 -3.483770 2 C dzz 109 -3.167269 4 Si s
72 -2.756757 3 O s 50 -2.637791 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814130D+01
MO Center= -8.9D-01, 8.7D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.743461 3 O s 64 5.219329 3 O s
72 -4.958972 3 O s 60 -4.417551 3 O s
43 3.886706 2 C s 93 2.930425 4 Si s
59 2.730013 3 O s 85 -2.733469 3 O dyy
87 -2.737668 3 O dzz 82 -2.707643 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451859D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.278356 4 Si s 89 1.929106 4 Si s
90 -1.637218 4 Si s 88 -1.565714 4 Si s
109 1.127443 4 Si s 92 1.107761 4 Si s
72 -0.750935 3 O s 91 0.744633 4 Si s
119 -0.695263 4 Si dxx 122 -0.648661 4 Si dyy
center of mass
--------------
x = 0.03203895 y = 0.00142445 z = -0.00043928
moments of inertia (a.u.)
------------------
726.540151304871 -191.262785448758 216.277151597133
-191.262785448758 1469.107109669613 65.982140158141
216.277151597133 65.982140158141 1450.186961915315
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.149316 -1.154943 -1.154943 2.459201
1 0 1 0 -0.223401 0.402117 0.402117 -1.027635
1 0 0 1 0.282035 -0.545776 -0.545776 1.373588
2 2 0 0 -39.383696 -350.763180 -350.763180 662.142665
2 1 1 0 1.036464 -55.992733 -55.992733 113.021929
2 1 0 1 -1.260420 63.347308 63.347308 -127.955036
2 0 2 0 -40.083344 -134.512799 -134.512799 228.942255
2 0 1 1 -0.214368 19.456612 19.456612 -39.127592
2 0 0 2 -40.046663 -140.113175 -140.113175 240.179687
Line search:
step= 1.00 grad=-2.7D-05 hess= 9.1D-06 energy= -563.891552 mode=downhill
new step= 1.48 predicted energy= -563.891554
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.07214417 -0.55482949 0.60745645
2 C 6.0000 -1.57989709 -0.70656090 0.83473966
3 O 8.0000 -0.87586794 0.07852470 -0.12066005
4 Si 14.0000 0.77952033 0.20274744 -0.23063297
5 C 6.0000 1.49837009 0.89773388 1.36281559
6 C 6.0000 1.54757911 -1.47915124 -0.57701391
7 C 6.0000 1.07967440 1.37331130 -1.65779329
8 H 1.0000 -3.63055509 -1.14995204 1.33186484
9 H 1.0000 -3.34247095 -0.88783468 -0.39435069
10 H 1.0000 -3.37132852 0.48768355 0.71347977
11 H 1.0000 -1.29308253 -1.75958468 0.74103982
12 H 1.0000 -1.32200497 -0.38458132 1.84946630
13 H 1.0000 1.33752560 0.22892599 2.20995462
14 H 1.0000 1.05466394 1.86402149 1.60720185
15 H 1.0000 2.57601165 1.04335480 1.26445512
16 H 1.0000 1.38482392 -2.17994388 0.24349484
17 H 1.0000 2.62671319 -1.38591404 -0.71483253
18 H 1.0000 1.13478866 -1.92147193 -1.48489168
19 H 1.0000 0.61999166 2.34429467 -1.47030288
20 H 1.0000 0.66427553 0.97544066 -2.58430346
21 H 1.0000 2.14815999 1.53418981 -1.81318693
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.5215636677
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.5234403152 -1.0236429395 1.3722697088
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1510.8
Time prior to 1st pass: 1510.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915545992 -9.68D+02 2.35D-05 1.85D-05 1535.5
d= 0,ls=0.0,diis 2 -563.8915572448 -2.65D-06 1.33D-05 2.22D-06 1560.2
d= 0,ls=0.0,diis 3 -563.8915572532 -8.42D-09 5.70D-06 2.40D-06 1584.9
Total DFT energy = -563.891557253197
One electron energy = -1575.363519482573
Coulomb energy = 669.026387657561
Exchange-Corr. energy = -62.075989095889
Nuclear repulsion energy = 404.521563667704
Numeric. integr. density = 66.000003451585
Total iterative time = 74.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609359D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911053D+01
MO Center= -8.8D-01, 7.8D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463120 3 O s
68 0.043008 3 O s 72 -0.029304 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022187D+01
MO Center= -1.6D+00, -7.1D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565321 2 C s 31 0.453082 2 C s
39 0.088252 2 C s 109 -0.025900 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016000D+01
MO Center= -3.1D+00, -5.5D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.453104 1 C s
10 0.067185 1 C s 6 0.031511 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014565D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565164 5 C s 126 0.453063 5 C s
134 0.070441 5 C s 130 0.027935 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014559D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453064 6 C s
163 0.070327 6 C s 159 0.027969 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014305D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453078 7 C s
192 0.069491 7 C s 188 0.028197 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263475D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566477 4 Si s 90 0.540474 4 Si s
89 -0.304227 4 Si s 88 -0.117009 4 Si s
93 0.046275 4 Si s 109 0.026369 4 Si s
92 0.025096 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623182D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684539 4 Si px 94 0.401885 4 Si px
100 0.063990 4 Si px 98 0.051049 4 Si py
99 -0.043411 4 Si pz 109 0.030235 4 Si s
95 0.029977 4 Si py 96 -0.025495 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621022D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538722 4 Si pz 98 -0.422766 4 Si py
96 0.316383 4 Si pz 95 -0.248285 4 Si py
97 0.065732 4 Si px 102 0.049645 4 Si pz
101 -0.038967 4 Si py 94 0.038591 4 Si px
109 0.025918 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.620929D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.540378 4 Si py 99 0.425693 4 Si pz
95 0.317317 4 Si py 96 0.249971 4 Si pz
101 0.049470 4 Si py 102 0.038964 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000676D+00
MO Center= -9.0D-01, -6.5D-02, 5.7D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505925 3 O s 68 0.381716 3 O s
60 -0.172740 3 O s 35 0.145439 2 C s
93 0.129733 4 Si s 59 -0.112109 3 O s
39 0.087059 2 C s 72 -0.078178 3 O s
31 -0.065008 2 C s 91 -0.057030 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.511695D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333132 1 C s 35 0.289352 2 C s
68 -0.144270 3 O s 64 -0.134357 3 O s
10 0.130117 1 C s 2 -0.124030 1 C s
93 -0.123171 4 Si s 31 -0.101212 2 C s
92 -0.087256 4 Si s 1 -0.083183 1 C s
Vector 14 Occ=2.000000D+00 E=-7.116947D-01
MO Center= 1.1D+00, 1.5D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.244390 5 C s 159 0.243918 6 C s
188 0.224621 7 C s 92 0.187188 4 Si s
91 -0.107828 4 Si s 134 0.106309 5 C s
163 0.106205 6 C s 6 0.102352 1 C s
192 0.096332 7 C s 109 0.089092 4 Si s
Vector 15 Occ=2.000000D+00 E=-6.813686D-01
MO Center= 1.6D+00, -2.8D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.327696 5 C s 159 -0.320406 6 C s
126 -0.117641 5 C s 155 0.115040 6 C s
134 0.114072 5 C s 163 -0.111651 6 C s
125 -0.078228 5 C s 273 0.077243 14 H s
283 0.077589 15 H s 154 0.076498 6 C s
Vector 16 Occ=2.000000D+00 E=-6.804449D-01
MO Center= 1.2D+00, 8.3D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.377750 7 C s 159 -0.187701 6 C s
130 -0.174213 5 C s 184 -0.135752 7 C s
192 0.130004 7 C s 183 -0.090257 7 C s
343 0.090192 21 H s 323 0.088201 19 H s
333 0.088153 20 H s 322 0.076625 19 H s
Vector 17 Occ=2.000000D+00 E=-6.151462D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315065 2 C s 6 -0.274859 1 C s
68 -0.137355 3 O s 93 -0.134333 4 Si s
64 -0.111612 3 O s 31 -0.106412 2 C s
243 0.099201 11 H s 253 0.099181 12 H s
2 0.096507 1 C s 10 -0.089914 1 C s
Vector 18 Occ=2.000000D+00 E=-5.150655D-01
MO Center= -7.5D-01, -2.4D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243794 4 Si s 65 0.232777 3 O px
92 0.221760 4 Si s 69 0.218306 3 O px
109 0.167682 4 Si s 61 0.158129 3 O px
38 0.149132 2 C pz 91 -0.146986 4 Si s
37 -0.120159 2 C py 34 0.102843 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.715330D-01
MO Center= -1.7D+00, -5.9D-01, 6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183349 2 C py 38 0.147791 2 C pz
243 -0.142992 11 H s 253 0.142991 12 H s
33 0.129792 2 C py 66 0.112487 3 O py
8 0.111853 1 C py 34 0.104622 2 C pz
242 -0.101912 11 H s 252 0.101906 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315130D-01
MO Center= 8.4D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292584 4 Si s 109 0.253323 4 Si s
91 -0.149144 4 Si s 161 0.140302 6 C py
133 -0.132303 5 C pz 103 0.118920 4 Si px
138 -0.107898 5 C s 165 0.107962 6 C py
167 -0.107862 6 C s 137 -0.102112 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.232209D-01
MO Center= -5.4D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.176133 2 C px 7 -0.157072 1 C px
67 0.142899 3 O pz 71 0.122632 3 O pz
32 0.119345 2 C px 66 -0.114326 3 O py
40 0.111445 2 C px 3 -0.108933 1 C px
162 0.101939 6 C pz 63 0.097999 3 O pz
Vector 22 Occ=2.000000D+00 E=-4.109339D-01
MO Center= 9.8D-01, 6.5D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.159045 7 C py 333 -0.151801 20 H s
323 0.150249 19 H s 191 0.129708 7 C pz
186 0.114644 7 C py 332 -0.106118 20 H s
322 0.105082 19 H s 162 0.103277 6 C pz
194 0.100262 7 C py 263 -0.098345 13 H s
Vector 23 Occ=2.000000D+00 E=-4.060197D-01
MO Center= 8.4D-01, -2.0D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.149410 6 C pz 132 0.144491 5 C py
273 0.145080 14 H s 313 0.144358 18 H s
158 -0.107600 6 C pz 128 0.104290 5 C py
272 0.102830 14 H s 312 0.102333 18 H s
131 -0.095256 5 C px 166 -0.095375 6 C pz
Vector 24 Occ=2.000000D+00 E=-4.048064D-01
MO Center= -2.0D-01, -1.1D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.154000 8 H s 92 0.145498 4 Si s
189 -0.123356 7 C px 343 -0.118747 21 H s
160 -0.111207 6 C px 283 -0.111392 15 H s
9 -0.110531 1 C pz 131 -0.110980 5 C px
212 -0.111033 8 H s 303 -0.110683 17 H s
Vector 25 Occ=2.000000D+00 E=-3.955314D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173336 6 C px 131 0.171954 5 C px
303 -0.165497 17 H s 283 0.163387 15 H s
156 -0.123995 6 C px 127 0.123030 5 C px
164 -0.117466 6 C px 302 -0.117531 17 H s
135 0.116715 5 C px 282 0.116038 15 H s
Vector 26 Occ=2.000000D+00 E=-3.871115D-01
MO Center= 7.3D-01, 5.9D-01, -6.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.209813 7 C px 343 0.177164 21 H s
185 0.148954 7 C px 193 0.148026 7 C px
342 0.130022 21 H s 36 -0.116799 2 C px
7 0.092169 1 C px 40 -0.092495 2 C px
131 -0.088152 5 C px 323 -0.086834 19 H s
Vector 27 Occ=2.000000D+00 E=-3.838593D-01
MO Center= 1.2D+00, 3.2D-01, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.159129 6 C pz 132 0.150827 5 C py
190 -0.138415 7 C py 333 0.130781 20 H s
323 -0.128767 19 H s 313 -0.122068 18 H s
273 0.121196 14 H s 166 0.120263 6 C pz
263 -0.115610 13 H s 293 0.115467 16 H s
Vector 28 Occ=2.000000D+00 E=-3.745484D-01
MO Center= -1.5D+00, -2.6D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.175930 8 H s 9 0.161135 1 C pz
8 -0.130454 1 C py 92 0.124042 4 Si s
212 0.123472 8 H s 65 -0.117057 3 O px
5 0.115880 1 C pz 69 -0.114392 3 O px
13 0.108678 1 C pz 233 -0.101764 10 H s
Vector 29 Occ=2.000000D+00 E=-3.693214D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174177 1 C py 223 -0.163753 9 H s
233 0.163417 10 H s 9 0.140729 1 C pz
4 0.124249 1 C py 222 -0.120263 9 H s
12 0.119476 1 C py 232 0.120026 10 H s
66 -0.116660 3 O py 70 -0.111030 3 O py
Vector 30 Occ=2.000000D+00 E=-3.187193D-01
MO Center= -3.1D-01, 2.6D-01, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.218093 3 O px 65 0.197280 3 O px
191 -0.157389 7 C pz 7 0.144845 1 C px
61 0.134706 3 O px 72 -0.132606 3 O s
105 0.131113 4 Si pz 190 0.128652 7 C py
195 -0.124422 7 C pz 36 -0.120447 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159106D-01
MO Center= 3.6D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.162210 6 C py 104 0.150050 4 Si py
133 -0.145090 5 C pz 165 -0.129314 6 C py
66 0.121482 3 O py 70 0.120783 3 O py
105 0.120791 4 Si pz 137 -0.115866 5 C pz
157 -0.106467 6 C py 101 0.100057 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.900238D-01
MO Center= 2.2D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205673 2 C s 69 -0.173123 3 O px
65 -0.160729 3 O px 14 -0.151946 1 C s
71 -0.151826 3 O pz 191 -0.146470 7 C pz
67 -0.145601 3 O pz 195 -0.122724 7 C pz
190 0.120022 7 C py 70 0.118172 3 O py
Vector 33 Occ=2.000000D+00 E=-2.698512D-01
MO Center= -1.8D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252071 3 O py 66 0.250663 3 O py
67 0.201783 3 O pz 71 0.202725 3 O pz
62 0.173240 3 O py 63 0.139449 3 O pz
161 0.129992 6 C py 133 0.122013 5 C pz
120 -0.112075 4 Si dxy 165 0.107662 6 C py
Vector 34 Occ=0.000000D+00 E=-1.341953D-02
MO Center= 9.9D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.168761 4 Si s 14 1.468998 1 C s
285 -1.083608 15 H s 305 -1.087517 17 H s
265 -0.943913 13 H s 295 -0.939647 16 H s
345 -0.917229 21 H s 110 0.855232 4 Si px
275 -0.797297 14 H s 315 -0.789969 18 H s
Vector 35 Occ=0.000000D+00 E= 3.062486D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.811426 1 C s 109 -4.052988 4 Si s
215 -1.407949 8 H s 345 1.370933 21 H s
110 -1.180703 4 Si px 305 1.121085 17 H s
285 1.114793 15 H s 196 -1.002202 7 C s
245 -0.923999 11 H s 255 -0.924016 12 H s
Vector 36 Occ=0.000000D+00 E= 9.318569D-03
MO Center= 6.6D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.859184 6 C s 138 2.809102 5 C s
275 -1.648523 14 H s 315 1.637902 18 H s
295 0.984886 16 H s 305 0.986642 17 H s
285 -0.979174 15 H s 265 -0.957348 13 H s
111 0.935763 4 Si py 245 0.798140 11 H s
Vector 37 Occ=0.000000D+00 E= 9.827604D-03
MO Center= -4.7D-01, 1.9D-01, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.552431 1 C s 43 -2.288359 2 C s
196 2.117363 7 C s 325 -1.459104 19 H s
335 -1.460252 20 H s 265 1.294232 13 H s
295 1.265236 16 H s 138 -1.232740 5 C s
225 -1.155495 9 H s 235 -1.145775 10 H s
Vector 38 Occ=0.000000D+00 E= 2.700211D-02
MO Center= 8.0D-01, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.745677 1 C s 43 -4.656780 2 C s
109 4.582923 4 Si s 196 -4.156906 7 C s
285 -2.438707 15 H s 305 -2.424576 17 H s
245 1.250725 11 H s 255 1.256711 12 H s
325 1.192916 19 H s 335 1.186463 20 H s
Vector 39 Occ=0.000000D+00 E= 3.029528D-02
MO Center= 2.4D-02, 1.4D-01, -1.6D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.808830 21 H s 215 2.309466 8 H s
112 2.203069 4 Si pz 109 2.150912 4 Si s
275 -2.072009 14 H s 315 -2.055826 18 H s
196 -1.819783 7 C s 111 -1.781332 4 Si py
14 -1.448110 1 C s 44 -1.434477 2 C px
Vector 40 Occ=0.000000D+00 E= 3.489326D-02
MO Center= -2.7D-01, -3.4D-01, 3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.629912 6 C s 138 3.556348 5 C s
245 -2.427710 11 H s 255 2.437676 12 H s
305 2.204774 17 H s 285 -2.190446 15 H s
225 -1.713659 9 H s 235 1.674920 10 H s
265 -1.275327 13 H s 295 1.249218 16 H s
Vector 41 Occ=0.000000D+00 E= 3.854637D-02
MO Center= 2.2D-01, 3.7D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.789647 19 H s 335 -2.785743 20 H s
138 2.547795 5 C s 167 -2.427268 6 C s
315 -1.902286 18 H s 275 1.852059 14 H s
255 -1.800244 12 H s 245 1.775289 11 H s
111 -1.725356 4 Si py 112 -1.423680 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.129608D-02
MO Center= 1.9D-02, -4.9D-01, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.871310 1 C s 43 -6.897443 2 C s
44 2.686474 2 C px 265 -2.595497 13 H s
295 -2.531221 16 H s 275 2.179729 14 H s
315 2.149343 18 H s 109 -1.940992 4 Si s
245 1.819955 11 H s 255 1.790441 12 H s
Vector 43 Occ=0.000000D+00 E= 4.997075D-02
MO Center= -1.4D+00, -4.9D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.062286 4 Si s 43 -8.077366 2 C s
215 -3.632949 8 H s 14 3.572379 1 C s
196 -3.203238 7 C s 275 -2.412023 14 H s
315 -2.351182 18 H s 255 1.454936 12 H s
245 1.402555 11 H s 225 1.231975 9 H s
Vector 44 Occ=0.000000D+00 E= 5.939071D-02
MO Center= 5.1D-01, 5.5D-01, -6.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.777130 4 Si s 43 -6.064763 2 C s
345 -4.306830 21 H s 14 3.601511 1 C s
167 -2.957658 6 C s 138 -2.938533 5 C s
295 -2.150241 16 H s 112 2.100174 4 Si pz
265 -2.092147 13 H s 215 2.070587 8 H s
Vector 45 Occ=0.000000D+00 E= 6.294929D-02
MO Center= 2.8D-01, -6.4D-02, 6.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.885019 17 H s 285 3.829970 15 H s
225 -2.368426 9 H s 235 2.356275 10 H s
275 -1.813315 14 H s 315 1.814485 18 H s
295 1.640304 16 H s 265 -1.624872 13 H s
168 1.371683 6 C px 139 -1.355674 5 C px
Vector 46 Occ=0.000000D+00 E= 7.108424D-02
MO Center= 1.5D-01, 6.1D-01, -7.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.826007 20 H s 325 -3.787936 19 H s
275 3.622640 14 H s 315 -3.639357 18 H s
255 -2.201290 12 H s 245 2.178528 11 H s
138 -1.994371 5 C s 167 1.873421 6 C s
265 -1.703836 13 H s 295 1.689241 16 H s
Vector 47 Occ=0.000000D+00 E= 7.193382D-02
MO Center= 1.8D-01, -1.3D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.870318 2 C s 72 -2.649001 3 O s
109 2.376968 4 Si s 285 -2.098644 15 H s
305 -2.068275 17 H s 106 -1.524913 4 Si px
295 1.351466 16 H s 215 1.267634 8 H s
265 1.260818 13 H s 168 1.141841 6 C px
Vector 48 Occ=0.000000D+00 E= 7.357082D-02
MO Center= 1.8D+00, 2.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.141789 4 Si s 138 -7.478416 5 C s
167 -7.306330 6 C s 110 6.220390 4 Si px
196 -4.186733 7 C s 285 -3.706203 15 H s
305 -3.640888 17 H s 14 -2.976437 1 C s
345 -2.330494 21 H s 169 -2.097428 6 C py
Vector 49 Occ=0.000000D+00 E= 7.623990D-02
MO Center= -4.5D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.690287 11 H s 255 -4.672851 12 H s
265 4.502435 13 H s 295 -4.379095 16 H s
225 -3.033603 9 H s 235 3.034838 10 H s
167 2.629103 6 C s 45 2.287831 2 C py
138 -2.094804 5 C s 16 -1.764267 1 C py
Vector 50 Occ=0.000000D+00 E= 8.253796D-02
MO Center= -3.3D-01, -2.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.286681 4 Si s 110 4.904955 4 Si px
43 4.293985 2 C s 14 -3.469522 1 C s
345 -2.961216 21 H s 196 -2.818900 7 C s
46 -2.490344 2 C pz 138 -2.319412 5 C s
167 -2.235875 6 C s 45 2.001093 2 C py
Vector 51 Occ=0.000000D+00 E= 9.241416D-02
MO Center= 1.3D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.285299 4 Si pz 111 -9.893504 4 Si py
109 8.517483 4 Si s 14 -7.191966 1 C s
167 -3.962304 6 C s 196 3.981063 7 C s
335 3.928958 20 H s 44 -3.892462 2 C px
138 -3.908060 5 C s 265 -3.906429 13 H s
Vector 52 Occ=0.000000D+00 E= 9.626516D-02
MO Center= 5.1D-01, -3.5D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.838228 2 C s 110 6.168096 4 Si px
109 4.005407 4 Si s 112 -3.707944 4 Si pz
14 -3.316030 1 C s 345 -3.165165 21 H s
315 -2.290472 18 H s 111 2.263377 4 Si py
15 -1.978679 1 C px 169 -1.851733 6 C py
Vector 53 Occ=0.000000D+00 E= 9.670454D-02
MO Center= -7.2D-02, 3.4D-02, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.071535 4 Si py 112 4.786321 4 Si pz
275 -3.307612 14 H s 315 2.983442 18 H s
295 2.131974 16 H s 265 -1.865946 13 H s
325 -1.802283 19 H s 335 1.756640 20 H s
225 1.122524 9 H s 235 -1.097176 10 H s
Vector 54 Occ=0.000000D+00 E= 1.009630D-01
MO Center= 8.2D-01, 4.8D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.976494 4 Si s 112 4.311226 4 Si pz
138 -4.178890 5 C s 167 -3.914671 6 C s
196 -3.758076 7 C s 43 -3.090971 2 C s
110 3.075135 4 Si px 141 2.949077 5 C pz
265 -2.953677 13 H s 169 -2.896622 6 C py
Vector 55 Occ=0.000000D+00 E= 1.035365D-01
MO Center= 1.5D+00, 4.8D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.338883 6 C s 138 5.094680 5 C s
111 -2.880053 4 Si py 295 -2.495594 16 H s
169 -2.412520 6 C py 285 -2.378692 15 H s
112 -2.296208 4 Si pz 141 -2.221174 5 C pz
265 2.221797 13 H s 305 2.208256 17 H s
Vector 56 Occ=0.000000D+00 E= 1.122230D-01
MO Center= -4.9D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.488794 1 C s 109 12.540376 4 Si s
43 -7.670673 2 C s 15 3.053447 1 C px
44 2.917058 2 C px 245 -2.626480 11 H s
255 -2.540531 12 H s 112 2.259930 4 Si pz
315 -2.034514 18 H s 275 -2.018314 14 H s
Vector 57 Occ=0.000000D+00 E= 1.210570D-01
MO Center= -1.8D+00, -2.1D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.948872 4 Si s 14 -9.983668 1 C s
44 -8.374170 2 C px 43 8.107356 2 C s
15 -5.637594 1 C px 225 -2.894561 9 H s
235 -2.709490 10 H s 17 -2.664009 1 C pz
345 -2.447101 21 H s 295 -2.262766 16 H s
Vector 58 Occ=0.000000D+00 E= 1.235662D-01
MO Center= -7.4D-01, -4.7D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.992249 4 Si py 235 -3.634861 10 H s
225 3.404309 9 H s 16 3.372670 1 C py
112 3.342764 4 Si pz 305 2.930363 17 H s
285 -2.777296 15 H s 17 2.468249 1 C pz
45 -2.423106 2 C py 168 -2.287526 6 C px
Vector 59 Occ=0.000000D+00 E= 1.279098D-01
MO Center= 7.5D-02, -1.0D-01, 1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.484523 4 Si s 43 -11.686067 2 C s
110 4.755407 4 Si px 345 -4.238805 21 H s
285 -4.105586 15 H s 305 -4.059499 17 H s
167 -3.655827 6 C s 138 -3.617110 5 C s
255 3.367986 12 H s 245 3.322730 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357048D-01
MO Center= -9.2D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.577821 1 C s 196 -5.725612 7 C s
265 3.123324 13 H s 215 -3.072024 8 H s
295 3.076299 16 H s 255 2.906335 12 H s
245 2.887984 11 H s 110 2.445361 4 Si px
285 -2.408901 15 H s 305 -2.361784 17 H s
Vector 61 Occ=0.000000D+00 E= 1.412966D-01
MO Center= 4.5D-01, -5.8D-01, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.073996 5 C s 167 -10.935830 6 C s
111 -5.357586 4 Si py 112 -4.559652 4 Si pz
245 2.946906 11 H s 255 -2.953021 12 H s
295 2.932590 16 H s 265 -2.882115 13 H s
335 -1.922555 20 H s 325 1.888227 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466902D-01
MO Center= -2.5D-01, 5.4D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.186141 6 C s 138 5.905928 5 C s
325 5.105414 19 H s 335 -4.959485 20 H s
112 -4.672526 4 Si pz 111 -3.763719 4 Si py
275 3.471995 14 H s 235 3.303168 10 H s
245 -3.230760 11 H s 225 -3.193913 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468218D-01
MO Center= -8.0D-01, -3.3D-01, 1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.797161 1 C s 43 -9.831799 2 C s
44 9.395893 2 C px 109 8.806700 4 Si s
138 -7.282376 5 C s 167 -6.255141 6 C s
110 5.890917 4 Si px 315 4.796395 18 H s
215 -4.289555 8 H s 275 4.210529 14 H s
Vector 64 Occ=0.000000D+00 E= 1.483273D-01
MO Center= 1.1D+00, 5.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.518268 2 C s 196 -14.511282 7 C s
14 -9.463403 1 C s 112 -7.604211 4 Si pz
111 6.870815 4 Si py 110 5.489348 4 Si px
167 5.091629 6 C s 138 4.232713 5 C s
335 3.250239 20 H s 305 -3.098968 17 H s
Vector 65 Occ=0.000000D+00 E= 1.537463D-01
MO Center= -9.7D-01, 3.0D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.563349 1 C s 43 -10.411681 2 C s
109 6.595086 4 Si s 110 4.958974 4 Si px
44 4.183180 2 C px 15 4.101563 1 C px
215 4.006243 8 H s 167 -3.904458 6 C s
138 -3.851542 5 C s 196 -3.767304 7 C s
Vector 66 Occ=0.000000D+00 E= 1.580226D-01
MO Center= 8.0D-01, -4.4D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.812515 2 C s 14 -12.249079 1 C s
112 -8.964422 4 Si pz 111 8.392784 4 Si py
345 -6.125205 21 H s 295 5.823426 16 H s
265 5.785986 13 H s 110 5.032313 4 Si px
245 -4.906606 11 H s 196 -4.801165 7 C s
Vector 67 Occ=0.000000D+00 E= 1.585143D-01
MO Center= 8.3D-01, -1.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.666287 14 H s 315 -6.433199 18 H s
255 -6.223493 12 H s 112 -5.841887 4 Si pz
245 5.256656 11 H s 140 -4.567673 5 C py
111 -4.418103 4 Si py 170 -3.783865 6 C pz
305 -3.256650 17 H s 285 3.189011 15 H s
Vector 68 Occ=0.000000D+00 E= 1.669078D-01
MO Center= 7.0D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.045054 5 C s 167 -10.896337 6 C s
169 -4.885947 6 C py 141 -4.281169 5 C pz
45 -3.741572 2 C py 140 -3.637195 5 C py
315 -3.153332 18 H s 46 -3.028643 2 C pz
275 3.016730 14 H s 170 -2.766129 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.707165D-01
MO Center= -1.2D+00, -1.0D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -21.896964 4 Si s 43 20.762768 2 C s
196 13.100530 7 C s 14 -12.936072 1 C s
345 4.838897 21 H s 275 4.208841 14 H s
197 -3.935302 7 C px 315 3.747376 18 H s
215 3.417575 8 H s 112 3.030030 4 Si pz
Vector 70 Occ=0.000000D+00 E= 1.721496D-01
MO Center= 8.5D-01, 2.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 51.898922 4 Si s 138 -15.345606 5 C s
14 -13.707804 1 C s 167 -12.939052 6 C s
196 -12.712497 7 C s 112 11.343629 4 Si pz
111 -9.066331 4 Si py 140 7.064848 5 C py
44 -6.397145 2 C px 305 -5.407008 17 H s
Vector 71 Occ=0.000000D+00 E= 1.725808D-01
MO Center= 9.9D-01, -3.5D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.039116 4 Si s 167 -8.831376 6 C s
170 -6.551131 6 C pz 295 5.987190 16 H s
196 -5.727277 7 C s 315 -5.417775 18 H s
265 -5.355132 13 H s 198 5.233819 7 C py
325 -4.860957 19 H s 14 -4.474558 1 C s
Vector 72 Occ=0.000000D+00 E= 1.816384D-01
MO Center= 1.2D+00, 7.7D-01, -8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.004709 4 Si s 112 17.780720 4 Si pz
167 -14.881144 6 C s 111 -14.703136 4 Si py
138 -14.389340 5 C s 14 -13.141241 1 C s
196 10.824838 7 C s 44 -8.510916 2 C px
325 6.002538 19 H s 43 5.831851 2 C s
Vector 73 Occ=0.000000D+00 E= 1.839089D-01
MO Center= 3.6D-01, 2.8D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.517103 4 Si px 197 -5.061104 7 C px
106 -3.818328 4 Si px 168 -3.497501 6 C px
139 -3.409238 5 C px 44 -2.919241 2 C px
15 2.619085 1 C px 138 2.592781 5 C s
167 2.345356 6 C s 43 1.747252 2 C s
Vector 74 Occ=0.000000D+00 E= 1.843895D-01
MO Center= 3.7D-01, -2.3D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.878469 17 H s 285 6.614336 15 H s
265 -4.384919 13 H s 168 4.139822 6 C px
139 -4.041540 5 C px 138 -3.853555 5 C s
109 3.786206 4 Si s 245 -3.768334 11 H s
295 3.725608 16 H s 45 -3.583918 2 C py
Vector 75 Occ=0.000000D+00 E= 1.867760D-01
MO Center= 3.8D-01, -9.5D-02, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 77.143151 4 Si s 138 -24.948588 5 C s
167 -25.008332 6 C s 43 -16.772620 2 C s
112 11.437815 4 Si pz 111 -9.281440 4 Si py
169 -8.475217 6 C py 141 7.871905 5 C pz
110 6.505155 4 Si px 295 -6.107867 16 H s
Vector 76 Occ=0.000000D+00 E= 1.920415D-01
MO Center= -2.4D-01, 5.3D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.836927 5 C s 167 -7.296100 6 C s
335 -5.577060 20 H s 325 5.318903 19 H s
245 2.925609 11 H s 255 -2.778788 12 H s
315 2.791355 18 H s 198 -2.713268 7 C py
275 -2.692115 14 H s 45 2.617598 2 C py
Vector 77 Occ=0.000000D+00 E= 1.973024D-01
MO Center= 6.7D-01, -6.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.308669 16 H s 265 6.108351 13 H s
111 -4.618124 4 Si py 245 4.630779 11 H s
255 -4.601045 12 H s 138 -3.711997 5 C s
112 -3.279039 4 Si pz 167 2.922344 6 C s
45 2.731581 2 C py 170 2.587729 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.035682D-01
MO Center= -7.8D-02, -9.6D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.970266 1 C s 109 -29.929702 4 Si s
112 -20.086383 4 Si pz 43 -19.750144 2 C s
167 18.879731 6 C s 138 18.402069 5 C s
111 16.341561 4 Si py 44 15.549029 2 C px
196 -13.069067 7 C s 15 7.417766 1 C px
Vector 79 Occ=0.000000D+00 E= 2.093746D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.365777 11 H s 255 -5.333797 12 H s
45 3.965042 2 C py 225 -3.666559 9 H s
235 3.681303 10 H s 46 3.201358 2 C pz
295 -2.669758 16 H s 265 2.607588 13 H s
16 -2.088661 1 C py 111 -1.874441 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.145107D-01
MO Center= 1.0D-01, -2.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.903155 4 Si pz 109 24.257421 4 Si s
196 24.230137 7 C s 111 -23.817059 4 Si py
14 -15.009360 1 C s 44 -14.966148 2 C px
167 -14.845881 6 C s 138 -14.638581 5 C s
43 -8.510204 2 C s 265 -6.742835 13 H s
Vector 81 Occ=0.000000D+00 E= 2.253560D-01
MO Center= 5.9D-01, -3.9D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.937448 4 Si py 274 -2.778425 14 H s
314 2.753988 18 H s 275 -2.629888 14 H s
315 2.581857 18 H s 225 2.527438 9 H s
235 -2.521344 10 H s 112 2.467040 4 Si pz
140 2.468193 5 C py 170 2.368331 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.387039D-01
MO Center= -1.5D-01, -9.9D-03, -3.1D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.850298 4 Si s 14 -24.344751 1 C s
43 21.503972 2 C s 44 -8.195801 2 C px
15 -8.080539 1 C px 196 -7.481767 7 C s
110 6.276120 4 Si px 72 -5.646876 3 O s
345 -4.765868 21 H s 167 -4.641561 6 C s
Vector 83 Occ=0.000000D+00 E= 2.431303D-01
MO Center= -1.1D+00, -4.9D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.787464 2 C s 14 -13.742455 1 C s
112 -8.052991 4 Si pz 111 7.470087 4 Si py
109 -7.130673 4 Si s 196 -6.807766 7 C s
167 5.164493 6 C s 110 5.041922 4 Si px
138 4.638903 5 C s 15 -4.103987 1 C px
Vector 84 Occ=0.000000D+00 E= 2.448580D-01
MO Center= 2.0D-01, -2.2D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.552841 4 Si s 43 -26.726977 2 C s
14 22.189811 1 C s 167 -13.412742 6 C s
138 -13.256983 5 C s 196 -8.338631 7 C s
110 8.062596 4 Si px 44 7.038298 2 C px
15 6.269549 1 C px 169 -5.715128 6 C py
Vector 85 Occ=0.000000D+00 E= 2.470181D-01
MO Center= -2.4D-01, 4.4D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.132431 4 Si py 112 10.556352 4 Si pz
138 -5.915330 5 C s 45 -5.082126 2 C py
167 4.826533 6 C s 275 -4.472246 14 H s
315 4.317678 18 H s 46 -4.049325 2 C pz
141 3.968234 5 C pz 325 -3.826566 19 H s
Vector 86 Occ=0.000000D+00 E= 2.723386D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 43.741576 4 Si s 14 -17.720123 1 C s
44 -15.319519 2 C px 167 -10.473234 6 C s
138 -10.343515 5 C s 112 5.264210 4 Si pz
72 5.192406 3 O s 15 -4.969235 1 C px
110 -4.306719 4 Si px 43 4.279653 2 C s
Vector 87 Occ=0.000000D+00 E= 2.945979D-01
MO Center= -2.3D+00, -2.9D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.442169 1 C s 43 -21.186254 2 C s
109 16.274143 4 Si s 10 7.414951 1 C s
167 -7.233254 6 C s 138 -7.044923 5 C s
196 6.531703 7 C s 112 6.027057 4 Si pz
111 -4.865914 4 Si py 214 -4.386152 8 H s
Vector 88 Occ=0.000000D+00 E= 3.039979D-01
MO Center= -6.3D-01, -7.6D-02, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.782273 2 C s 109 -14.856375 4 Si s
14 -14.666587 1 C s 39 9.826207 2 C s
196 7.612778 7 C s 72 -4.231981 3 O s
75 -3.344670 3 O pz 245 -3.245633 11 H s
255 -3.252028 12 H s 244 -3.228123 11 H s
Vector 89 Occ=0.000000D+00 E= 3.140768D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.880910 5 C s 167 -26.725107 6 C s
169 -7.806971 6 C py 141 -7.114353 5 C pz
111 -5.523648 4 Si py 284 -4.643788 15 H s
304 4.600482 17 H s 112 -4.502045 4 Si pz
107 -4.320028 4 Si py 140 -3.962995 5 C py
Vector 90 Occ=0.000000D+00 E= 3.211995D-01
MO Center= 1.9D-01, 4.5D-02, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.156908 4 Si s 14 -13.417688 1 C s
196 -13.462531 7 C s 44 -8.969225 2 C px
72 -5.193208 3 O s 167 -4.709115 6 C s
112 4.094799 4 Si pz 111 -3.816029 4 Si py
93 3.671809 4 Si s 324 3.326753 19 H s
Vector 91 Occ=0.000000D+00 E= 3.290974D-01
MO Center= -2.9D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.038794 11 H s 255 -2.911441 12 H s
45 2.893562 2 C py 74 -2.806395 3 O py
108 2.569065 4 Si pz 138 -2.495876 5 C s
107 2.360366 4 Si py 75 -2.222596 3 O pz
46 2.176544 2 C pz 112 2.048785 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.329720D-01
MO Center= 1.1D+00, 6.9D-01, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.092488 7 C s 138 -25.150534 5 C s
167 -25.062474 6 C s 14 -21.630908 1 C s
112 19.033427 4 Si pz 109 17.795518 4 Si s
111 -15.571841 4 Si py 44 -10.463712 2 C px
199 9.833369 7 C pz 198 -7.833455 7 C py
Vector 93 Occ=0.000000D+00 E= 3.515903D-01
MO Center= -5.8D-01, 4.1D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.213074 2 C s 196 -15.724315 7 C s
14 7.003086 1 C s 112 -6.997927 4 Si pz
109 -6.700467 4 Si s 111 5.652187 4 Si py
44 5.010454 2 C px 73 3.873215 3 O px
192 -3.792773 7 C s 110 3.546409 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.590778D-01
MO Center= 4.1D-01, -9.6D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.282347 5 C s 167 13.139833 6 C s
109 -10.062230 4 Si s 14 -9.824845 1 C s
93 -9.795384 4 Si s 196 7.627139 7 C s
43 4.720671 2 C s 44 -4.531474 2 C px
192 3.799830 7 C s 274 -3.737455 14 H s
Vector 95 Occ=0.000000D+00 E= 3.646351D-01
MO Center= 7.5D-01, 4.2D-03, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.594300 6 C s 138 13.084136 5 C s
111 -3.722267 4 Si py 112 -3.048950 4 Si pz
335 -3.046553 20 H s 325 3.030064 19 H s
107 2.888498 4 Si py 294 2.692793 16 H s
265 -2.657278 13 H s 295 2.670119 16 H s
Vector 96 Occ=0.000000D+00 E= 3.753098D-01
MO Center= 9.4D-01, -1.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.142058 4 Si s 138 -18.980278 5 C s
167 -18.562605 6 C s 43 -15.387562 2 C s
14 -10.894887 1 C s 112 10.562218 4 Si pz
72 8.993929 3 O s 111 -8.583939 4 Si py
44 -8.314147 2 C px 106 7.291461 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.851042D-01
MO Center= -1.1D-01, 1.9D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.034196 2 C s 109 -12.061354 4 Si s
72 -6.218452 3 O s 14 -5.150433 1 C s
196 3.807915 7 C s 108 -3.196582 4 Si pz
106 2.914653 4 Si px 107 2.750642 4 Si py
112 -2.629511 4 Si pz 111 2.315277 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.969937D-01
MO Center= 1.8D-02, -4.4D-02, 5.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.789618 5 C s 167 -7.438855 6 C s
107 -3.824048 4 Si py 45 -3.480919 2 C py
108 -3.175045 4 Si pz 111 -3.021670 4 Si py
46 -2.797423 2 C pz 169 -2.677751 6 C py
112 -2.572461 4 Si pz 141 -2.457227 5 C pz
Vector 99 Occ=0.000000D+00 E= 4.067885D-01
MO Center= -9.1D-01, 1.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.582435 7 C s 138 13.466089 5 C s
167 13.521835 6 C s 109 -9.053946 4 Si s
73 -5.520529 3 O px 112 -5.465679 4 Si pz
110 -4.786110 4 Si px 111 4.434016 4 Si py
43 -3.572089 2 C s 344 3.402497 21 H s
Vector 100 Occ=0.000000D+00 E= 4.313610D-01
MO Center= -6.7D-01, -3.5D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.893814 2 C s 14 20.430722 1 C s
93 -13.311742 4 Si s 72 9.668218 3 O s
110 -7.619095 4 Si px 109 -7.205369 4 Si s
196 6.441655 7 C s 10 6.009898 1 C s
106 5.421904 4 Si px 44 5.091694 2 C px
Vector 101 Occ=0.000000D+00 E= 4.410327D-01
MO Center= 9.8D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.327517 4 Si s 109 18.173388 4 Si s
72 -11.131627 3 O s 43 -8.177665 2 C s
110 7.929994 4 Si px 14 7.872000 1 C s
106 -7.204858 4 Si px 73 -6.263317 3 O px
92 -4.331411 4 Si s 167 -4.333569 6 C s
Vector 102 Occ=0.000000D+00 E= 4.464792D-01
MO Center= -1.4D+00, -3.1D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.173423 6 C s 138 5.981292 5 C s
134 -4.646746 5 C s 163 4.569596 6 C s
107 2.701775 4 Si py 295 2.648210 16 H s
265 -2.593624 13 H s 111 -2.564457 4 Si py
255 2.526815 12 H s 245 -2.485176 11 H s
Vector 103 Occ=0.000000D+00 E= 4.514383D-01
MO Center= -1.1D+00, 9.6D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.730689 7 C s 43 -12.731287 2 C s
109 11.612919 4 Si s 112 9.793053 4 Si pz
111 -8.147069 4 Si py 167 -8.157191 6 C s
138 -8.021749 5 C s 39 -6.620111 2 C s
72 6.377888 3 O s 14 5.529866 1 C s
Vector 104 Occ=0.000000D+00 E= 4.662551D-01
MO Center= 1.6D-01, 8.1D-02, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.634943 4 Si py 134 4.528675 5 C s
163 -4.471279 6 C s 112 4.036186 4 Si pz
245 -3.586421 11 H s 255 3.576582 12 H s
45 -3.387514 2 C py 138 -3.211920 5 C s
167 3.018003 6 C s 46 -2.677509 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.026583D-01
MO Center= -3.8D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.702695 4 Si py 112 2.528121 4 Si pz
325 -1.852758 19 H s 335 1.818466 20 H s
305 1.782937 17 H s 285 -1.734150 15 H s
244 -1.685006 11 H s 254 1.687766 12 H s
168 -1.657026 6 C px 139 1.638237 5 C px
Vector 106 Occ=0.000000D+00 E= 5.059591D-01
MO Center= 1.3D+00, 2.5D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.240414 1 C s 109 -9.037456 4 Si s
196 -8.727875 7 C s 43 -8.274832 2 C s
138 7.331737 5 C s 167 7.212258 6 C s
112 -6.011230 4 Si pz 44 5.754694 2 C px
111 5.059314 4 Si py 140 -2.976325 5 C py
Vector 107 Occ=0.000000D+00 E= 5.132675D-01
MO Center= 4.5D-01, 3.0D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.345086 2 C s 10 -3.682524 1 C s
43 3.342662 2 C s 109 3.254007 4 Si s
14 -3.215371 1 C s 72 -2.645614 3 O s
197 2.579637 7 C px 112 2.430676 4 Si pz
335 2.431815 20 H s 315 -2.283775 18 H s
Vector 108 Occ=0.000000D+00 E= 5.154644D-01
MO Center= 1.3D+00, 1.5D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.244399 6 C pz 140 3.111035 5 C py
198 -2.779830 7 C py 167 -2.565077 6 C s
265 2.459913 13 H s 295 -2.457231 16 H s
324 2.272357 19 H s 274 -2.245943 14 H s
314 2.221417 18 H s 334 -2.206303 20 H s
Vector 109 Occ=0.000000D+00 E= 5.161048D-01
MO Center= 2.2D-01, -3.0D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.346746 4 Si s 10 11.030641 1 C s
192 -8.173059 7 C s 72 -7.901533 3 O s
138 7.350359 5 C s 167 6.883072 6 C s
39 -5.397053 2 C s 14 5.147573 1 C s
196 -4.932099 7 C s 163 -4.132031 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234715D-01
MO Center= 8.3D-01, 3.5D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.235277 4 Si s 14 -8.941533 1 C s
111 -8.966531 4 Si py 138 -8.841793 5 C s
112 8.299269 4 Si pz 163 6.222363 6 C s
107 5.313335 4 Si py 93 -4.460249 4 Si s
44 -4.126657 2 C px 134 3.377933 5 C s
Vector 111 Occ=0.000000D+00 E= 5.235708D-01
MO Center= 1.0D+00, -1.6D-02, 4.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.462281 6 C s 112 -7.295501 4 Si pz
109 -6.255688 4 Si s 108 5.682610 4 Si pz
138 -5.466168 5 C s 134 -5.430635 5 C s
14 5.055333 1 C s 107 3.173348 4 Si py
265 3.067495 13 H s 137 2.954415 5 C pz
Vector 112 Occ=0.000000D+00 E= 5.341123D-01
MO Center= 3.8D-01, -2.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.572269 6 C s 134 7.433720 5 C s
138 4.107721 5 C s 167 -3.969110 6 C s
305 3.914290 17 H s 285 -3.799982 15 H s
107 -2.970802 4 Si py 168 -2.812398 6 C px
139 2.747103 5 C px 111 2.577520 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.400235D-01
MO Center= -1.4D+00, -1.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.657394 1 C s 43 -12.848074 2 C s
109 -11.750810 4 Si s 10 6.709791 1 C s
44 6.529892 2 C px 72 5.553766 3 O s
112 -4.553501 4 Si pz 93 -4.210873 4 Si s
111 3.666289 4 Si py 39 -3.434340 2 C s
Vector 114 Occ=0.000000D+00 E= 5.458821D-01
MO Center= 4.0D-01, -1.1D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.914744 6 C s 138 3.671440 5 C s
111 -2.627038 4 Si py 134 -2.490716 5 C s
163 2.486129 6 C s 274 2.305574 14 H s
314 -2.316985 18 H s 325 1.981597 19 H s
335 -1.944180 20 H s 45 1.841672 2 C py
Vector 115 Occ=0.000000D+00 E= 5.536208D-01
MO Center= -1.3D+00, -4.5D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.668851 4 Si s 14 -9.140804 1 C s
39 -7.417018 2 C s 192 -7.063054 7 C s
112 6.945850 4 Si pz 93 6.033921 4 Si s
111 -5.572382 4 Si py 196 5.447830 7 C s
44 -5.005425 2 C px 138 -4.990390 5 C s
Vector 116 Occ=0.000000D+00 E= 5.618448D-01
MO Center= -1.5D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.502077 4 Si s 192 -8.742184 7 C s
10 7.065407 1 C s 39 -7.034195 2 C s
14 -4.041394 1 C s 167 -3.186589 6 C s
163 -3.158455 6 C s 138 -3.139127 5 C s
112 3.121539 4 Si pz 134 -3.057486 5 C s
Vector 117 Occ=0.000000D+00 E= 5.667321D-01
MO Center= 6.2D-01, 5.3D-02, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.807154 4 Si s 167 -8.791591 6 C s
138 -8.682095 5 C s 93 6.607255 4 Si s
192 6.591841 7 C s 39 -6.153252 2 C s
14 -5.995631 1 C s 44 -4.410897 2 C px
15 -2.999541 1 C px 73 -2.784821 3 O px
Vector 118 Occ=0.000000D+00 E= 5.702949D-01
MO Center= -7.3D-01, -5.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.341807 4 Si s 196 -9.611780 7 C s
192 7.517905 7 C s 93 -7.100679 4 Si s
134 7.011370 5 C s 163 5.957098 6 C s
112 -5.525280 4 Si pz 111 5.161124 4 Si py
14 5.082577 1 C s 39 -4.184348 2 C s
Vector 119 Occ=0.000000D+00 E= 5.712284D-01
MO Center= 1.5D-01, -1.3D-02, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.643757 4 Si s 163 4.243246 6 C s
315 -3.168972 18 H s 275 2.911546 14 H s
112 -2.683793 4 Si pz 325 -2.365312 19 H s
255 -2.322556 12 H s 198 2.308777 7 C py
196 -1.985952 7 C s 46 1.898609 2 C pz
Vector 120 Occ=0.000000D+00 E= 5.727265D-01
MO Center= -4.3D-01, -9.0D-03, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.340236 10 H s 225 2.323564 9 H s
295 2.294560 16 H s 265 -2.277049 13 H s
109 1.745041 4 Si s 12 -1.601334 1 C py
170 -1.504879 6 C pz 166 1.475691 6 C pz
136 1.398527 5 C py 315 -1.383723 18 H s
Vector 121 Occ=0.000000D+00 E= 5.820863D-01
MO Center= -9.2D-01, -2.7D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.395017 4 Si s 163 6.347315 6 C s
111 -5.634546 4 Si py 138 -5.575564 5 C s
93 -5.219469 4 Si s 192 4.482094 7 C s
10 3.471268 1 C s 43 -3.194735 2 C s
295 -3.012496 16 H s 169 -2.778647 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828950D-01
MO Center= 2.6D-02, 1.8D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.181253 4 Si s 93 -12.281731 4 Si s
134 10.599004 5 C s 192 10.342678 7 C s
167 -9.760959 6 C s 163 8.609218 6 C s
138 -8.423337 5 C s 112 7.940280 4 Si pz
10 7.677700 1 C s 43 -7.394544 2 C s
Vector 123 Occ=0.000000D+00 E= 5.870709D-01
MO Center= -2.2D-01, -3.5D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.535406 1 C s 43 -8.972715 2 C s
196 -7.137163 7 C s 163 6.759463 6 C s
134 6.608091 5 C s 44 6.230421 2 C px
192 -4.544714 7 C s 10 4.367858 1 C s
39 -2.906947 2 C s 11 2.824386 1 C px
Vector 124 Occ=0.000000D+00 E= 5.939305D-01
MO Center= 4.1D-01, -1.9D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.370843 6 C s 138 5.139343 5 C s
163 -3.535865 6 C s 134 3.498962 5 C s
244 2.737347 11 H s 254 -2.703104 12 H s
304 2.670796 17 H s 284 -2.540987 15 H s
295 2.531196 16 H s 265 -2.486451 13 H s
Vector 125 Occ=0.000000D+00 E= 6.030260D-01
MO Center= 7.9D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.987373 2 C s 14 14.354393 1 C s
109 11.721350 4 Si s 196 -9.287727 7 C s
134 8.517371 5 C s 93 -8.397997 4 Si s
163 8.397551 6 C s 44 7.505096 2 C px
110 4.429756 4 Si px 112 -4.003290 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.159759D-01
MO Center= 7.7D-01, -3.9D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.738022 5 C s 163 -8.684550 6 C s
138 7.615134 5 C s 167 -6.939703 6 C s
284 -3.411771 15 H s 304 3.419915 17 H s
107 -3.292006 4 Si py 130 -2.951910 5 C s
108 -2.859584 4 Si pz 159 2.620352 6 C s
Vector 127 Occ=0.000000D+00 E= 6.176342D-01
MO Center= 4.4D-01, 3.1D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.698243 2 C s 163 -7.113740 6 C s
192 6.894112 7 C s 14 -6.440065 1 C s
196 6.166267 7 C s 39 6.054727 2 C s
167 -5.284434 6 C s 134 -5.222431 5 C s
109 -4.230450 4 Si s 138 -3.734793 5 C s
Vector 128 Occ=0.000000D+00 E= 6.265283D-01
MO Center= -6.6D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.651917 4 Si s 93 -12.182334 4 Si s
196 -10.510036 7 C s 72 7.797122 3 O s
39 -4.817353 2 C s 43 -3.900191 2 C s
73 3.754040 3 O px 163 3.472957 6 C s
134 3.364664 5 C s 199 -3.018425 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.504536D-01
MO Center= -2.4D-01, -3.8D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 36.774889 4 Si s 43 -22.761984 2 C s
167 -19.082437 6 C s 39 -18.165063 2 C s
138 -15.093125 5 C s 72 14.266942 3 O s
93 -13.626506 4 Si s 14 10.180647 1 C s
192 9.903011 7 C s 112 9.645105 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.518404D-01
MO Center= 4.4D-01, 4.8D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.166156 5 C s 167 -9.504807 6 C s
163 -7.291254 6 C s 134 6.665776 5 C s
109 -5.097741 4 Si s 274 -3.795798 14 H s
141 -3.318055 5 C pz 314 3.178895 18 H s
264 -3.110956 13 H s 93 2.788745 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.574379D-01
MO Center= -3.6D-01, -5.8D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.253414 2 C s 196 -14.305210 7 C s
109 -13.530760 4 Si s 39 11.714446 2 C s
93 -11.222429 4 Si s 138 9.785341 5 C s
10 9.000880 1 C s 167 8.121018 6 C s
112 -7.843310 4 Si pz 111 6.177308 4 Si py
Vector 132 Occ=0.000000D+00 E= 6.703393D-01
MO Center= -8.9D-01, -1.6D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.093536 4 Si s 14 -9.442249 1 C s
138 -5.179169 5 C s 167 -5.098078 6 C s
196 -3.703483 7 C s 93 -2.594485 4 Si s
224 2.504758 9 H s 234 2.508779 10 H s
108 -2.156713 4 Si pz 163 2.094394 6 C s
Vector 133 Occ=0.000000D+00 E= 6.857811D-01
MO Center= 9.3D-01, 9.9D-02, -8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.267891 5 C s 167 -8.637899 6 C s
134 3.473727 5 C s 163 -3.468222 6 C s
264 -2.848319 13 H s 141 -2.824828 5 C pz
169 -2.823788 6 C py 294 2.728324 16 H s
335 -2.141687 20 H s 325 2.128464 19 H s
Vector 134 Occ=0.000000D+00 E= 7.045386D-01
MO Center= 8.3D-01, 3.8D-01, -4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.102647 4 Si s 14 -14.642793 1 C s
167 -9.858091 6 C s 138 -9.759846 5 C s
196 9.793694 7 C s 44 -8.056971 2 C px
112 7.988179 4 Si pz 111 -6.535655 4 Si py
108 4.924366 4 Si pz 10 -4.594353 1 C s
Vector 135 Occ=0.000000D+00 E= 7.067145D-01
MO Center= 1.2D+00, -8.8D-03, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.560762 6 C s 107 -2.302418 4 Si py
138 -2.198969 5 C s 111 2.127420 4 Si py
108 -2.069701 4 Si pz 164 1.611606 6 C px
112 1.535684 4 Si pz 135 -1.539439 5 C px
109 -1.212352 4 Si s 136 1.077996 5 C py
Vector 136 Occ=0.000000D+00 E= 7.145150D-01
MO Center= 9.7D-01, 2.5D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.423551 4 Si s 196 -15.097419 7 C s
138 -11.689706 5 C s 167 -11.567053 6 C s
43 5.182066 2 C s 334 3.946166 20 H s
324 3.898884 19 H s 93 -3.856125 4 Si s
110 3.614203 4 Si px 274 3.503525 14 H s
Vector 137 Occ=0.000000D+00 E= 7.333190D-01
MO Center= -1.5D+00, -4.2D-01, 4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.458267 2 C s 39 -17.369266 2 C s
14 -16.445105 1 C s 10 11.598480 1 C s
72 4.512451 3 O s 196 4.367634 7 C s
109 -4.251518 4 Si s 35 4.192971 2 C s
15 -3.895773 1 C px 40 3.667572 2 C px
Vector 138 Occ=0.000000D+00 E= 7.490914D-01
MO Center= -8.3D-03, 2.3D-01, -2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.503849 2 C s 109 -10.225718 4 Si s
196 -9.544552 7 C s 112 -7.990673 4 Si pz
14 -7.945107 1 C s 111 6.617176 4 Si py
138 6.586544 5 C s 167 6.519555 6 C s
192 4.055706 7 C s 110 3.639443 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.651594D-01
MO Center= 4.7D-01, -3.1D-01, 3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.023403 6 C s 138 8.849439 5 C s
163 4.866064 6 C s 134 -4.815097 5 C s
284 -1.977441 15 H s 304 1.973058 17 H s
159 -1.927048 6 C s 130 1.914142 5 C s
314 1.563298 18 H s 274 -1.516389 14 H s
Vector 140 Occ=0.000000D+00 E= 7.766130D-01
MO Center= 6.9D-01, 2.7D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.450453 7 C s 72 -12.033631 3 O s
93 11.197206 4 Si s 109 -9.037539 4 Si s
10 -8.627940 1 C s 39 7.868615 2 C s
106 -6.277176 4 Si px 138 -6.048942 5 C s
110 5.002819 4 Si px 43 4.919530 2 C s
Vector 141 Occ=0.000000D+00 E= 7.777159D-01
MO Center= 7.9D-01, -2.0D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.910945 6 C s 138 -7.963660 5 C s
111 3.678580 4 Si py 112 2.684363 4 Si pz
107 -1.794674 4 Si py 314 -1.786854 18 H s
304 -1.631519 17 H s 294 -1.567823 16 H s
274 1.531666 14 H s 264 1.454281 13 H s
Vector 142 Occ=0.000000D+00 E= 8.155894D-01
MO Center= -4.6D-01, 8.8D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.026435 4 Si s 167 11.099061 6 C s
14 10.208794 1 C s 196 -10.116381 7 C s
73 -9.768582 3 O px 138 9.645927 5 C s
109 -8.187991 4 Si s 72 -8.100552 3 O s
43 -7.685208 2 C s 10 -7.440402 1 C s
Vector 143 Occ=0.000000D+00 E= 8.203378D-01
MO Center= -1.3D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.106571 5 C s 167 -7.223425 6 C s
112 -2.429824 4 Si pz 264 -2.147708 13 H s
111 -2.007820 4 Si py 294 1.906043 16 H s
284 -1.662355 15 H s 304 1.597209 17 H s
141 -1.538677 5 C pz 93 1.449071 4 Si s
Vector 144 Occ=0.000000D+00 E= 8.574760D-01
MO Center= 2.9D-01, -2.5D-02, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.233110 2 C s 43 12.818966 2 C s
72 -10.400087 3 O s 14 -9.315745 1 C s
35 -5.615315 2 C s 10 -5.098177 1 C s
75 -4.197749 3 O pz 74 3.787746 3 O py
53 -3.011624 2 C dxx 58 -2.870316 2 C dzz
Vector 145 Occ=0.000000D+00 E= 8.583408D-01
MO Center= -7.4D-01, 1.2D-01, 8.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.454472 2 C s 43 6.129967 2 C s
72 -4.711428 3 O s 14 -4.448183 1 C s
35 -2.522545 2 C s 75 -2.358009 3 O pz
107 2.086232 4 Si py 10 -2.073018 1 C s
108 1.978389 4 Si pz 167 1.881930 6 C s
Vector 146 Occ=0.000000D+00 E= 8.665614D-01
MO Center= 6.8D-01, 3.1D-02, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.639827 6 C s 138 3.902484 5 C s
196 -3.841318 7 C s 10 -3.536623 1 C s
43 -3.528979 2 C s 112 -3.341209 4 Si pz
111 2.957826 4 Si py 39 2.767339 2 C s
108 2.597019 4 Si pz 109 -2.410984 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.696380D-01
MO Center= 5.5D-01, 9.2D-01, -1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.469256 5 C s 112 -1.503643 4 Si pz
196 -1.228069 7 C s 108 0.924902 4 Si pz
39 0.902368 2 C s 109 -0.851362 4 Si s
10 -0.797716 1 C s 329 0.620031 19 H px
274 -0.612063 14 H s 141 -0.608889 5 C pz
Vector 148 Occ=0.000000D+00 E= 8.960700D-01
MO Center= 9.3D-01, -1.7D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.461929 5 C s 167 -2.322462 6 C s
111 -1.385992 4 Si py 112 -1.366683 4 Si pz
244 0.878030 11 H s 45 0.860452 2 C py
245 0.757080 11 H s 254 -0.715671 12 H s
141 -0.704733 5 C pz 335 -0.700029 20 H s
Vector 149 Occ=0.000000D+00 E= 9.006451D-01
MO Center= 4.4D-01, 9.9D-02, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.565614 2 C s 72 -4.717682 3 O s
106 -3.352075 4 Si px 196 -3.211258 7 C s
14 -3.146677 1 C s 109 2.360173 4 Si s
112 -2.008614 4 Si pz 75 -1.934613 3 O pz
110 1.937574 4 Si px 111 1.921338 4 Si py
Vector 150 Occ=0.000000D+00 E= 9.232932D-01
MO Center= -5.8D-01, 4.6D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.958875 4 Si py 108 3.371621 4 Si pz
134 -2.567259 5 C s 163 2.494801 6 C s
74 -1.610183 3 O py 45 1.421331 2 C py
75 -1.342627 3 O pz 138 -1.278244 5 C s
194 -1.245197 7 C py 167 1.208357 6 C s
Vector 151 Occ=0.000000D+00 E= 9.378742D-01
MO Center= 5.4D-01, -2.7D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.033142 2 C s 72 -9.876119 3 O s
109 -9.775211 4 Si s 93 8.060490 4 Si s
196 -6.468597 7 C s 138 5.458281 5 C s
167 5.480216 6 C s 192 -4.280209 7 C s
108 -3.812855 4 Si pz 44 3.666136 2 C px
Vector 152 Occ=0.000000D+00 E= 9.550997D-01
MO Center= -1.4D+00, -4.2D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.346325 2 C s 43 5.167939 2 C s
109 5.011533 4 Si s 93 4.726585 4 Si s
138 -4.619919 5 C s 14 -4.531085 1 C s
167 -4.494721 6 C s 72 -3.600874 3 O s
73 3.376016 3 O px 10 -3.359117 1 C s
Vector 153 Occ=0.000000D+00 E= 1.023815D+00
MO Center= -8.3D-01, -6.8D-02, 6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.621437 4 Si s 43 -10.225985 2 C s
93 6.566875 4 Si s 72 4.845772 3 O s
39 -4.723173 2 C s 167 -3.944422 6 C s
138 -3.917424 5 C s 196 -3.723872 7 C s
68 -3.444783 3 O s 44 -2.724152 2 C px
Vector 154 Occ=0.000000D+00 E= 1.027824D+00
MO Center= -1.6D+00, -4.1D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.659908 5 C s 163 -2.563299 6 C s
45 1.530902 2 C py 167 1.495329 6 C s
223 1.383120 9 H s 138 -1.372883 5 C s
233 -1.377085 10 H s 46 1.223355 2 C pz
12 1.101457 1 C py 243 -1.085537 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047935D+00
MO Center= -8.9D-01, -4.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.083017 6 C s 134 3.959423 5 C s
41 -3.011187 2 C py 107 -2.849021 4 Si py
42 -2.407212 2 C pz 108 -2.196563 4 Si pz
254 1.565243 12 H s 244 -1.533252 11 H s
74 1.437246 3 O py 12 1.271271 1 C py
Vector 156 Occ=0.000000D+00 E= 1.058280D+00
MO Center= 2.5D-01, -8.8D-03, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.717243 2 C s 72 -5.478093 3 O s
192 -5.290187 7 C s 43 4.187349 2 C s
109 -3.611148 4 Si s 134 3.276620 5 C s
163 3.255349 6 C s 108 -2.916888 4 Si pz
107 2.303824 4 Si py 106 -2.016853 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078156D+00
MO Center= 5.6D-01, -8.1D-02, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.125056 5 C s 167 -2.977850 6 C s
107 -2.608897 4 Si py 163 -2.593831 6 C s
134 2.403453 5 C s 108 -2.148759 4 Si pz
273 -1.405154 14 H s 313 1.375573 18 H s
140 -1.355597 5 C py 12 -1.313405 1 C py
Vector 158 Occ=0.000000D+00 E= 1.088612D+00
MO Center= -1.0D+00, -7.6D-02, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.653073 4 Si s 93 4.903584 4 Si s
39 4.802561 2 C s 196 -3.848960 7 C s
68 -3.627358 3 O s 192 3.303499 7 C s
108 3.075740 4 Si pz 110 2.817776 4 Si px
107 -2.503573 4 Si py 112 -2.075299 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.098625D+00
MO Center= 7.1D-01, 1.7D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.880179 6 C pz 167 1.841200 6 C s
136 1.828744 5 C py 194 -1.719243 7 C py
138 -1.673293 5 C s 323 1.679358 19 H s
333 -1.636391 20 H s 325 -1.614761 19 H s
335 1.598449 20 H s 198 1.565941 7 C py
Vector 160 Occ=0.000000D+00 E= 1.102820D+00
MO Center= -2.0D-01, -1.9D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.031239 4 Si s 93 5.842896 4 Si s
196 -3.743194 7 C s 72 3.405177 3 O s
167 -3.081438 6 C s 138 -3.060743 5 C s
106 2.899993 4 Si px 122 -2.324326 4 Si dyy
124 -2.248674 4 Si dzz 119 -2.076187 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.106539D+00
MO Center= 6.6D-01, -1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.773504 1 C s 43 -7.397204 2 C s
109 5.815725 4 Si s 68 -3.515652 3 O s
44 2.994535 2 C px 72 2.505741 3 O s
138 -2.317064 5 C s 108 -2.272496 4 Si pz
15 2.189575 1 C px 167 -2.139661 6 C s
Vector 162 Occ=0.000000D+00 E= 1.113529D+00
MO Center= -4.1D-01, 1.4D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.202420 4 Si s 72 -5.007023 3 O s
110 4.538875 4 Si px 93 4.201627 4 Si s
196 -3.828119 7 C s 39 3.477189 2 C s
106 -2.928492 4 Si px 43 2.556019 2 C s
10 -2.536783 1 C s 134 2.062336 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119652D+00
MO Center= 1.1D+00, 6.2D-01, -7.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.073167 5 C s 163 -2.046884 6 C s
194 -1.508802 7 C py 195 -1.246519 7 C pz
130 -0.969353 5 C s 159 0.963764 6 C s
153 -0.810486 5 C dzz 182 0.796244 6 C dzz
167 0.785907 6 C s 180 0.773521 6 C dyy
Vector 164 Occ=0.000000D+00 E= 1.135478D+00
MO Center= -1.1D-01, 1.6D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.496826 4 Si s 93 5.940012 4 Si s
106 -3.356177 4 Si px 72 -3.010019 3 O s
138 -2.956542 5 C s 167 -2.894653 6 C s
134 2.752002 5 C s 163 2.686374 6 C s
43 -2.619801 2 C s 110 2.543946 4 Si px
Vector 165 Occ=0.000000D+00 E= 1.142131D+00
MO Center= -4.5D-01, -3.3D-01, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.778217 5 C px 164 1.785753 6 C px
12 1.648415 1 C py 45 1.544825 2 C py
13 1.384415 1 C pz 46 1.255601 2 C pz
305 1.260490 17 H s 285 -1.206066 15 H s
168 -1.136603 6 C px 139 1.096073 5 C px
Vector 166 Occ=0.000000D+00 E= 1.150538D+00
MO Center= -6.3D-03, -1.9D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.140272 2 C s 72 -7.486417 3 O s
109 -5.495156 4 Si s 43 5.143591 2 C s
192 -4.667247 7 C s 35 -3.912810 2 C s
196 -3.900220 7 C s 167 3.851357 6 C s
138 3.775689 5 C s 40 3.319117 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162625D+00
MO Center= -1.4D+00, -5.0D-01, 5.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.375722 1 C py 138 1.967631 5 C s
13 1.914012 1 C pz 167 -1.892038 6 C s
104 1.370260 4 Si py 223 1.241846 9 H s
233 -1.245210 10 H s 54 1.219041 2 C dxy
107 -1.185802 4 Si py 105 1.145371 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.166424D+00
MO Center= 1.1D+00, 3.2D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.900806 5 C s 163 -1.656346 6 C s
138 1.260838 5 C s 324 1.190470 19 H s
334 -1.170090 20 H s 107 -1.118267 4 Si py
41 1.042783 2 C py 167 -1.037105 6 C s
137 -1.030768 5 C pz 108 -1.009891 4 Si pz
Vector 169 Occ=0.000000D+00 E= 1.169426D+00
MO Center= 2.1D-02, 1.6D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.581827 4 Si s 109 4.267637 4 Si s
43 3.265273 2 C s 68 3.264428 3 O s
10 2.907677 1 C s 72 -2.459771 3 O s
39 -1.831567 2 C s 112 -1.768085 4 Si pz
92 -1.650084 4 Si s 122 -1.519333 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.178694D+00
MO Center= -3.9D-01, -1.4D-02, 3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.174443 4 Si s 109 13.087782 4 Si s
72 -11.259925 3 O s 14 -10.951593 1 C s
43 6.334985 2 C s 68 5.884817 3 O s
73 -5.767184 3 O px 44 -4.901789 2 C px
106 -4.468138 4 Si px 39 -4.043670 2 C s
Vector 171 Occ=0.000000D+00 E= 1.190153D+00
MO Center= 9.4D-01, -2.8D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.424758 5 C s 163 -5.351910 6 C s
111 2.894153 4 Si py 165 -2.643896 6 C py
137 -2.623186 5 C pz 112 2.427623 4 Si pz
104 -2.181560 4 Si py 105 -1.872639 4 Si pz
107 -1.700917 4 Si py 141 1.642686 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200859D+00
MO Center= 3.3D-01, 2.2D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.970097 3 O s 39 8.294217 2 C s
93 8.161598 4 Si s 196 -3.973048 7 C s
112 -3.845745 4 Si pz 14 3.675023 1 C s
43 3.653056 2 C s 111 3.154932 4 Si py
35 -2.588960 2 C s 44 2.412877 2 C px
Vector 173 Occ=0.000000D+00 E= 1.211253D+00
MO Center= 8.7D-01, -2.3D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.723734 6 C s 138 -2.385983 5 C s
314 -1.306781 18 H s 274 1.284855 14 H s
163 -1.192750 6 C s 168 -1.169766 6 C px
45 1.103216 2 C py 139 1.068554 5 C px
178 -1.027076 6 C dxy 150 -0.960430 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.214821D+00
MO Center= 8.6D-01, 8.0D-01, -9.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.521042 4 Si s 72 -6.445014 3 O s
106 -4.621771 4 Si px 73 -3.872732 3 O px
109 2.799204 4 Si s 110 2.758978 4 Si px
112 -2.545417 4 Si pz 192 2.319528 7 C s
111 2.300973 4 Si py 124 -1.936592 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229538D+00
MO Center= 2.4D-01, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.387641 5 C s 163 -3.326623 6 C s
107 -2.397708 4 Si py 108 -1.707633 4 Si pz
164 -1.181928 6 C px 177 1.131494 6 C dxx
148 -1.106907 5 C dxx 120 -1.057599 4 Si dxy
74 1.023621 3 O py 135 1.015849 5 C px
Vector 176 Occ=0.000000D+00 E= 1.236748D+00
MO Center= 7.0D-01, -1.7D-01, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.192690 4 Si s 93 5.819293 4 Si s
72 -5.722286 3 O s 14 -5.437881 1 C s
39 5.249891 2 C s 43 5.009574 2 C s
10 -3.060982 1 C s 112 2.324548 4 Si pz
138 -2.304437 5 C s 92 -2.229299 4 Si s
Vector 177 Occ=0.000000D+00 E= 1.248475D+00
MO Center= -1.3D+00, -4.6D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.295656 1 C s 10 7.438561 1 C s
43 -7.428601 2 C s 68 6.716621 3 O s
39 -5.173317 2 C s 192 3.587973 7 C s
11 2.618696 1 C px 109 2.406891 4 Si s
44 2.283919 2 C px 42 2.132467 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265314D+00
MO Center= -3.1D-01, -5.7D-02, 6.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.123115 4 Si py 134 2.782129 5 C s
163 -2.660122 6 C s 112 2.407329 4 Si pz
275 -1.284723 14 H s 315 1.264297 18 H s
70 1.219188 3 O py 107 -1.178757 4 Si py
108 -1.142058 4 Si pz 71 1.063540 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.266874D+00
MO Center= -3.2D-01, 2.0D-01, -2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.434123 2 C s 14 -8.332044 1 C s
39 4.744684 2 C s 44 -4.078773 2 C px
167 -3.220228 6 C s 138 -3.200716 5 C s
72 -2.721144 3 O s 196 2.609088 7 C s
73 2.462176 3 O px 192 2.296922 7 C s
Vector 180 Occ=0.000000D+00 E= 1.295453D+00
MO Center= -2.3D-01, -1.3D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.917999 2 C s 196 -6.461163 7 C s
39 5.424454 2 C s 72 -5.261727 3 O s
10 -5.232279 1 C s 109 -4.234521 4 Si s
14 -4.124218 1 C s 134 3.550771 5 C s
163 3.279971 6 C s 11 -2.672035 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304025D+00
MO Center= -2.2D-01, -3.3D-01, 4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.455328 6 C s 134 6.301395 5 C s
165 -3.619800 6 C py 104 -3.593819 4 Si py
137 -3.362978 5 C pz 105 -3.032537 4 Si pz
255 2.873084 12 H s 245 -2.800994 11 H s
265 -2.328903 13 H s 111 2.256392 4 Si py
Vector 182 Occ=0.000000D+00 E= 1.315821D+00
MO Center= 9.1D-01, 7.0D-01, -8.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.773777 7 C s 163 -7.307550 6 C s
134 -6.953929 5 C s 112 -5.339966 4 Si pz
72 5.177396 3 O s 105 4.989786 4 Si pz
195 5.014566 7 C pz 111 4.404299 4 Si py
123 4.240654 4 Si dyz 104 -4.182759 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.336037D+00
MO Center= 5.8D-03, -1.8D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.713140 5 C s 163 -4.472777 6 C s
165 -2.209278 6 C py 104 -2.141703 4 Si py
137 -2.128358 5 C pz 105 -1.817007 4 Si pz
178 1.515295 6 C dxy 150 1.484869 5 C dxz
130 -1.331009 5 C s 138 1.334712 5 C s
Vector 184 Occ=0.000000D+00 E= 1.348541D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.677027 4 Si s 10 -6.110887 1 C s
109 5.028938 4 Si s 14 -4.566855 1 C s
167 -4.184298 6 C s 138 -4.113577 5 C s
11 -3.904542 1 C px 72 -3.059771 3 O s
73 -3.066150 3 O px 43 2.840336 2 C s
Vector 185 Occ=0.000000D+00 E= 1.366468D+00
MO Center= -1.1D+00, -1.1D-01, 8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.124519 1 C s 109 6.687377 4 Si s
93 5.232950 4 Si s 39 -5.044284 2 C s
192 -4.300001 7 C s 14 -4.226096 1 C s
40 4.189114 2 C px 138 -3.086247 5 C s
167 -2.567460 6 C s 11 2.545849 1 C px
Vector 186 Occ=0.000000D+00 E= 1.369861D+00
MO Center= 1.0D+00, -8.7D-02, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.815690 6 C s 134 4.625320 5 C s
167 -3.132639 6 C s 138 2.741114 5 C s
107 -2.187885 4 Si py 108 -1.948789 4 Si pz
137 -1.898634 5 C pz 165 -1.551154 6 C py
179 1.534229 6 C dxz 149 1.406812 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398049D+00
MO Center= -1.1D-01, -1.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.139140 4 Si s 39 8.447626 2 C s
72 -7.757513 3 O s 163 -4.342753 6 C s
134 -4.127090 5 C s 40 -3.413643 2 C px
68 3.070260 3 O s 24 -2.851115 1 C dxx
119 -2.851145 4 Si dxx 6 -2.699113 1 C s
Vector 188 Occ=0.000000D+00 E= 1.402321D+00
MO Center= -3.4D-01, -1.5D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.878742 5 C s 167 -3.667491 6 C s
134 2.399038 5 C s 163 -2.375865 6 C s
244 1.773134 11 H s 254 -1.758246 12 H s
136 -1.732197 5 C py 166 -1.548541 6 C pz
207 1.471556 7 C dxy 107 -1.221736 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407660D+00
MO Center= 2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.724219 4 Si s 109 -8.487795 4 Si s
192 -7.948280 7 C s 72 -6.721384 3 O s
10 6.044479 1 C s 167 4.270307 6 C s
138 3.816345 5 C s 134 -3.147947 5 C s
39 2.933020 2 C s 196 -2.913541 7 C s
Vector 190 Occ=0.000000D+00 E= 1.413307D+00
MO Center= -3.9D-02, 8.4D-02, -9.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.753521 4 Si s 10 -8.298517 1 C s
134 -5.472555 5 C s 163 -5.394613 6 C s
72 -5.121290 3 O s 192 -4.776593 7 C s
6 4.552148 1 C s 73 -3.366512 3 O px
14 -3.315409 1 C s 39 -3.306158 2 C s
Vector 191 Occ=0.000000D+00 E= 1.420199D+00
MO Center= 2.8D-01, 3.0D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.070344 5 C s 167 -4.891425 6 C s
163 -4.069729 6 C s 134 3.939046 5 C s
107 -3.061372 4 Si py 108 -2.558893 4 Si pz
136 -1.860693 5 C py 333 -1.830669 20 H s
323 1.776666 19 H s 207 1.745791 7 C dxy
Vector 192 Occ=0.000000D+00 E= 1.434440D+00
MO Center= 1.1D+00, -2.4D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.609475 4 Si s 138 -5.067147 5 C s
167 -4.774861 6 C s 43 -3.978915 2 C s
196 3.688114 7 C s 112 2.788496 4 Si pz
314 2.392769 18 H s 274 2.363018 14 H s
111 -2.222137 4 Si py 166 2.231801 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.436510D+00
MO Center= 2.7D-01, 8.9D-02, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.942929 5 C s 163 -3.699000 6 C s
167 -2.111735 6 C s 138 1.859672 5 C s
151 -1.536544 5 C dyy 130 -1.501176 5 C s
207 -1.491100 7 C dxy 159 1.464217 6 C s
182 1.447740 6 C dzz 136 -1.439044 5 C py
Vector 194 Occ=0.000000D+00 E= 1.438217D+00
MO Center= 3.3D-02, 1.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.907240 7 C s 93 -3.199247 4 Si s
196 3.173631 7 C s 163 2.567716 6 C s
10 2.233852 1 C s 193 -2.197875 7 C px
134 2.013817 5 C s 106 -1.888442 4 Si px
103 1.832004 4 Si px 72 -1.691587 3 O s
Vector 195 Occ=0.000000D+00 E= 1.449556D+00
MO Center= 6.1D-01, 2.3D-01, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.042773 7 C py 323 -2.020350 19 H s
293 1.999696 16 H s 167 1.969707 6 C s
333 1.944917 20 H s 263 -1.906918 13 H s
138 -1.835279 5 C s 163 1.788585 6 C s
324 -1.765607 19 H s 134 -1.732781 5 C s
Vector 196 Occ=0.000000D+00 E= 1.451387D+00
MO Center= 9.3D-01, 9.3D-04, 5.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.629699 4 Si s 39 -4.312326 2 C s
43 3.350618 2 C s 196 3.099731 7 C s
72 -2.543689 3 O s 134 -2.286945 5 C s
193 2.269049 7 C px 163 -2.247554 6 C s
138 -2.146200 5 C s 167 -2.134912 6 C s
Vector 197 Occ=0.000000D+00 E= 1.463134D+00
MO Center= -2.0D+00, -3.9D-01, 4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.230984 10 H s 223 3.200908 9 H s
12 2.008493 1 C py 41 1.861048 2 C py
243 1.863131 11 H s 253 -1.861109 12 H s
27 1.841023 1 C dyy 29 -1.822579 1 C dzz
240 1.688415 10 H py 13 1.600054 1 C pz
Vector 198 Occ=0.000000D+00 E= 1.465878D+00
MO Center= 1.1D+00, -2.2D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.711240 6 C px 135 2.611946 5 C px
303 2.501141 17 H s 283 -2.423107 15 H s
304 1.687896 17 H s 167 1.624666 6 C s
284 -1.605273 15 H s 285 1.547682 15 H s
305 -1.514612 17 H s 313 -1.509862 18 H s
Vector 199 Occ=0.000000D+00 E= 1.467696D+00
MO Center= -1.8D+00, -5.3D-01, 7.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.782756 1 C s 43 -4.919333 2 C s
39 -4.496686 2 C s 192 3.487931 7 C s
6 -2.933381 1 C s 27 -2.846636 1 C dyy
29 -2.598615 1 C dzz 138 2.383987 5 C s
167 2.158649 6 C s 214 -2.157942 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481237D+00
MO Center= 1.0D-02, -1.9D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.328143 2 C py 243 2.301216 11 H s
253 -2.256459 12 H s 104 1.993551 4 Si py
42 1.885113 2 C pz 244 1.761957 11 H s
254 -1.650197 12 H s 105 1.593310 4 Si pz
120 1.411069 4 Si dxy 137 1.398270 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.486963D+00
MO Center= -1.0D+00, -3.2D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.009416 2 C s 134 3.974278 5 C s
163 3.792393 6 C s 196 -3.539550 7 C s
40 3.217073 2 C px 39 -2.878064 2 C s
109 2.798041 4 Si s 130 -1.971960 5 C s
57 -1.897263 2 C dyz 159 -1.846886 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514739D+00
MO Center= -1.1D+00, -4.9D-01, 6.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.925763 4 Si s 39 -10.823424 2 C s
43 -9.855613 2 C s 93 5.776382 4 Si s
192 -4.832057 7 C s 167 -3.254260 6 C s
112 3.070456 4 Si pz 254 3.039010 12 H s
138 -2.914605 5 C s 244 2.903028 11 H s
Vector 203 Occ=0.000000D+00 E= 1.516795D+00
MO Center= 6.9D-01, -1.4D-01, 4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.668227 6 C s 134 11.141876 5 C s
159 3.457996 6 C s 130 -3.342053 5 C s
177 3.148768 6 C dxx 148 -2.947875 5 C dxx
182 2.771625 6 C dzz 151 -2.700820 5 C dyy
104 -2.459640 4 Si py 138 2.254051 5 C s
Vector 204 Occ=0.000000D+00 E= 1.525670D+00
MO Center= 4.5D-01, 2.1D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.816132 4 Si s 72 -11.619718 3 O s
43 6.553001 2 C s 192 -6.252250 7 C s
14 -5.133476 1 C s 106 -5.140490 4 Si px
39 3.765378 2 C s 73 -3.568546 3 O px
6 -3.043447 1 C s 109 2.820301 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545228D+00
MO Center= 3.0D-01, -6.5D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.365923 2 C s 109 -8.367474 4 Si s
134 -7.357273 5 C s 163 -6.922142 6 C s
10 6.630426 1 C s 112 -4.341407 4 Si pz
93 3.842942 4 Si s 111 3.504720 4 Si py
14 -3.156695 1 C s 6 -2.875983 1 C s
Vector 206 Occ=0.000000D+00 E= 1.562838D+00
MO Center= -1.1D+00, -2.6D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.069608 4 Si s 39 -16.001755 2 C s
192 12.441496 7 C s 43 -12.319429 2 C s
93 -11.828680 4 Si s 72 9.809223 3 O s
14 9.615950 1 C s 167 -9.295638 6 C s
138 -9.193607 5 C s 10 8.922064 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584874D+00
MO Center= 2.2D-01, 4.2D-01, -6.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.082542 7 C s 109 15.171931 4 Si s
188 -5.855246 7 C s 93 -5.035035 4 Si s
138 -4.875599 5 C s 209 -4.751938 7 C dyy
206 -4.569259 7 C dxx 211 -4.384105 7 C dzz
167 -3.947389 6 C s 163 3.845386 6 C s
Vector 208 Occ=0.000000D+00 E= 1.585363D+00
MO Center= -4.9D-01, -4.3D-02, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.770663 5 C s 192 3.442928 7 C s
109 3.280714 4 Si s 167 -3.015148 6 C s
163 -2.498527 6 C s 253 -2.363645 12 H s
243 2.328796 11 H s 26 2.024336 1 C dxz
25 1.904688 1 C dxy 211 -1.908926 7 C dzz
Vector 209 Occ=0.000000D+00 E= 1.595949D+00
MO Center= 8.9D-02, -1.4D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.983964 4 Si s 93 -16.698574 4 Si s
134 14.042191 5 C s 163 13.973004 6 C s
72 6.048457 3 O s 10 5.710708 1 C s
130 -5.613585 5 C s 159 -5.576173 6 C s
138 -5.270341 5 C s 167 -5.265181 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616640D+00
MO Center= -1.9D+00, -2.9D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.230257 4 Si s 39 -6.525190 2 C s
43 -6.248942 2 C s 10 -6.010813 1 C s
14 -5.626145 1 C s 196 -4.089037 7 C s
163 -3.685001 6 C s 134 -3.628255 5 C s
254 3.391007 12 H s 244 3.354781 11 H s
Vector 211 Occ=0.000000D+00 E= 1.624564D+00
MO Center= 3.0D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.862063 7 C s 39 -10.997334 2 C s
163 -7.457349 6 C s 134 -7.371019 5 C s
112 6.557497 4 Si pz 93 6.438925 4 Si s
167 -6.143427 6 C s 138 -6.089910 5 C s
111 -5.376923 4 Si py 14 -4.960106 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633373D+00
MO Center= 9.6D-01, -2.6D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.255238 5 C s 167 -8.989326 6 C s
134 4.732552 5 C s 163 -4.595731 6 C s
284 -2.750717 15 H s 264 -2.703593 13 H s
304 2.716089 17 H s 294 2.644759 16 H s
274 -2.523968 14 H s 314 2.469128 18 H s
Vector 213 Occ=0.000000D+00 E= 1.656519D+00
MO Center= 1.1D-01, -4.3D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.175974 2 C s 109 13.022062 4 Si s
167 -8.799240 6 C s 138 -8.567586 5 C s
35 -7.925007 2 C s 10 -7.494293 1 C s
56 -5.426548 2 C dyy 58 -5.176119 2 C dzz
93 -4.897957 4 Si s 72 -4.723122 3 O s
Vector 214 Occ=0.000000D+00 E= 1.681868D+00
MO Center= -1.9D-01, -5.6D-02, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.196631 2 C s 93 12.748277 4 Si s
72 -7.958172 3 O s 10 -7.610837 1 C s
138 7.371397 5 C s 167 6.449195 6 C s
134 -6.061202 5 C s 35 -5.833370 2 C s
196 -5.616783 7 C s 163 -4.968297 6 C s
Vector 215 Occ=0.000000D+00 E= 1.685215D+00
MO Center= 1.0D+00, -1.3D-01, 5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.192440 6 C s 134 -7.334316 5 C s
167 -7.112134 6 C s 159 -6.775483 6 C s
130 6.120526 5 C s 138 5.819106 5 C s
182 -4.341701 6 C dzz 177 -4.264802 6 C dxx
180 -4.140420 6 C dyy 153 3.993531 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.689099D+00
MO Center= 3.8D-01, 4.8D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.806964 4 Si s 39 10.651113 2 C s
196 10.447745 7 C s 72 -10.083644 3 O s
35 -5.055560 2 C s 14 -4.922256 1 C s
188 4.863814 7 C s 10 -4.826274 1 C s
112 3.287488 4 Si pz 56 -3.225516 2 C dyy
Vector 217 Occ=0.000000D+00 E= 1.729698D+00
MO Center= 4.1D-01, 8.6D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.543816 4 Si s 39 -7.055204 2 C s
68 5.720020 3 O s 192 5.383170 7 C s
72 -5.263261 3 O s 106 -4.836699 4 Si px
73 -4.001232 3 O px 103 3.913334 4 Si px
188 -3.530555 7 C s 138 3.131799 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763690D+00
MO Center= -3.6D-01, 4.4D-02, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.174050 1 C s 93 6.254114 4 Si s
192 -6.254842 7 C s 39 5.718824 2 C s
10 -5.363311 1 C s 43 -5.087359 2 C s
72 -4.940773 3 O s 109 -4.672170 4 Si s
44 4.444736 2 C px 188 3.488002 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890459D+00
MO Center= 5.1D-01, 1.5D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.906053 4 Si s 68 -8.123301 3 O s
39 7.633692 2 C s 103 -6.590360 4 Si px
72 -5.853210 3 O s 69 -3.841947 3 O px
10 -3.752007 1 C s 119 2.893095 4 Si dxx
192 -2.700259 7 C s 188 2.634036 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897051D+00
MO Center= -6.4D-02, -1.2D-03, 1.9D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.192640 5 C s 163 -5.095973 6 C s
130 -2.262357 5 C s 159 2.198301 6 C s
148 -1.846500 5 C dxx 177 1.844593 6 C dxx
151 -1.641171 5 C dyy 182 1.628717 6 C dzz
153 -1.596337 5 C dzz 180 1.497661 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973690D+00
MO Center= -3.8D-01, 2.7D-02, -4.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.148134 4 Si s 196 3.652760 7 C s
134 -3.537035 5 C s 163 -3.474653 6 C s
39 -3.433182 2 C s 73 -2.707746 3 O px
14 -2.427392 1 C s 44 -2.156903 2 C px
72 -1.780297 3 O s 112 1.735912 4 Si pz
Vector 222 Occ=0.000000D+00 E= 1.992507D+00
MO Center= 5.8D-01, 1.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.089753 6 C s 134 3.059578 5 C s
104 -2.017400 4 Si py 120 -1.941878 4 Si dxy
105 -1.636869 4 Si pz 121 -1.494792 4 Si dxz
138 1.146923 5 C s 114 1.124686 4 Si dxy
167 -1.114831 6 C s 124 -1.041417 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.080767D+00
MO Center= 1.6D-01, 5.9D-03, -4.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.367134 2 C s 14 -5.364146 1 C s
93 -5.106879 4 Si s 68 -3.418025 3 O s
123 3.237223 4 Si dyz 109 2.861594 4 Si s
10 2.529572 1 C s 40 2.351384 2 C px
138 -2.219404 5 C s 167 -2.208845 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111986D+00
MO Center= -2.6D-01, 1.7D-02, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.152630 4 Si dxy 121 1.742189 4 Si dxz
54 1.250389 2 C dxy 56 1.077890 2 C dyy
293 -1.067769 16 H s 263 1.056840 13 H s
55 1.031400 2 C dxz 130 -1.024696 5 C s
58 -1.002027 2 C dzz 83 0.991679 3 O dxy
Vector 225 Occ=0.000000D+00 E= 2.149053D+00
MO Center= 5.4D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.695010 4 Si s 121 -3.122563 4 Si dxz
120 2.491339 4 Si dxy 72 -1.933456 3 O s
68 -1.762531 3 O s 71 -1.462919 3 O pz
14 1.443917 1 C s 115 1.430949 4 Si dxz
181 1.342434 6 C dyz 35 1.245653 2 C s
Vector 226 Occ=0.000000D+00 E= 2.185943D+00
MO Center= 8.2D-02, 1.2D-02, -9.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.701138 4 Si dyy 124 -1.672546 4 Si dzz
120 1.429023 4 Si dxy 121 1.302178 4 Si dxz
177 -1.142512 6 C dxx 70 1.129561 3 O py
148 1.131099 5 C dxx 283 -1.048611 15 H s
303 1.035521 17 H s 71 0.931890 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.315230D+00
MO Center= -6.8D-01, -1.7D-02, 1.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.208727 3 O s 39 -4.586353 2 C s
43 -4.085464 2 C s 196 2.273008 7 C s
40 -2.017268 2 C px 93 1.906085 4 Si s
42 1.818103 2 C pz 14 1.755259 1 C s
64 -1.520878 3 O s 123 1.526313 4 Si dyz
Vector 228 Occ=0.000000D+00 E= 2.516105D+00
MO Center= -3.6D-01, 1.0D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.700814 4 Si s 72 6.420401 3 O s
109 6.046348 4 Si s 39 -4.274367 2 C s
43 -3.881290 2 C s 92 3.660807 4 Si s
68 -3.435446 3 O s 69 -3.166550 3 O px
73 2.480944 3 O px 138 -2.317796 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612331D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.953311 5 C s 167 -3.924870 6 C s
243 -2.433132 11 H s 253 2.439133 12 H s
223 2.340319 9 H s 233 -2.339690 10 H s
111 -2.012152 4 Si py 41 -1.877749 2 C py
12 1.693512 1 C py 112 -1.620885 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.621763D+00
MO Center= 1.2D+00, 9.9D-02, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.219600 5 C s 167 -2.021345 6 C s
303 1.870651 17 H s 107 -1.838135 4 Si py
283 -1.822119 15 H s 108 -1.457089 4 Si pz
333 1.360013 20 H s 323 -1.336752 19 H s
168 1.289065 6 C px 263 1.287818 13 H s
Vector 231 Occ=0.000000D+00 E= 2.650095D+00
MO Center= 7.7D-01, 1.3D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.483257 4 Si s 43 11.407069 2 C s
14 -6.575905 1 C s 167 5.251062 6 C s
138 5.102721 5 C s 39 4.881464 2 C s
112 -4.464731 4 Si pz 196 -4.329627 7 C s
111 3.677656 4 Si py 72 -3.358806 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767973D+00
MO Center= -9.6D-02, -2.1D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.917611 4 Si s 39 6.143575 2 C s
72 -5.296732 3 O s 92 5.101413 4 Si s
109 4.104087 4 Si s 119 -3.957046 4 Si dxx
124 -3.779035 4 Si dzz 122 -3.626007 4 Si dyy
192 -3.451312 7 C s 196 -3.450853 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784949D+00
MO Center= -6.7D-01, -2.3D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.199461 4 Si s 92 3.609714 4 Si s
134 -3.536871 5 C s 163 -3.552405 6 C s
72 -3.482011 3 O s 213 -3.406006 8 H s
122 -3.210427 4 Si dyy 73 -3.096784 3 O px
124 -3.086085 4 Si dzz 119 -2.620762 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.826824D+00
MO Center= 1.0D+00, 8.9D-01, -1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.751372 19 H s 333 -2.764092 20 H s
194 -1.920566 7 C py 263 1.652700 13 H s
134 1.621457 5 C s 163 -1.618232 6 C s
293 -1.624578 16 H s 195 -1.558515 7 C pz
159 1.464094 6 C s 130 -1.409589 5 C s
Vector 235 Occ=0.000000D+00 E= 2.829997D+00
MO Center= 8.1D-01, -2.8D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.963513 14 H s 313 -2.930474 18 H s
166 -1.809239 6 C pz 136 -1.708772 5 C py
170 1.299821 6 C pz 140 1.179177 5 C py
295 -1.155301 16 H s 275 -1.142929 14 H s
135 1.131201 5 C px 315 1.136318 18 H s
Vector 236 Occ=0.000000D+00 E= 2.838721D+00
MO Center= 9.1D-01, 4.8D-01, -5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.216508 2 C s 43 4.744628 2 C s
343 -3.525615 21 H s 73 2.487123 3 O px
93 -2.414919 4 Si s 193 2.403716 7 C px
213 2.246734 8 H s 109 -2.214311 4 Si s
14 -2.167685 1 C s 263 -2.083966 13 H s
Vector 237 Occ=0.000000D+00 E= 2.853881D+00
MO Center= 1.7D+00, -2.8D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.916598 4 Si s 72 -4.709386 3 O s
39 3.940021 2 C s 303 2.726708 17 H s
283 2.704997 15 H s 68 2.366267 3 O s
119 -2.213606 4 Si dxx 103 2.134582 4 Si px
43 1.628366 2 C s 293 -1.635545 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878366D+00
MO Center= -4.9D-01, -5.7D-02, 5.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.318611 4 Si s 43 8.501828 2 C s
14 -7.897152 1 C s 109 -7.492191 4 Si s
72 -3.884319 3 O s 130 2.544231 5 C s
159 2.500884 6 C s 134 -2.331197 5 C s
163 -2.268007 6 C s 273 -2.171959 14 H s
Vector 239 Occ=0.000000D+00 E= 2.883339D+00
MO Center= -1.4D+00, -5.9D-01, 7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.532392 11 H s 253 -2.459442 12 H s
233 -1.837857 10 H s 223 1.689871 9 H s
41 1.477281 2 C py 245 -1.444405 11 H s
255 1.409362 12 H s 313 -1.264860 18 H s
45 -1.251219 2 C py 111 1.242147 4 Si py
Vector 240 Occ=0.000000D+00 E= 2.936860D+00
MO Center= -1.5D+00, -5.9D-02, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.701315 4 Si s 14 6.489172 1 C s
43 -5.554790 2 C s 73 -3.033311 3 O px
223 3.014892 9 H s 233 3.008413 10 H s
72 -2.513158 3 O s 10 -2.496522 1 C s
35 2.305373 2 C s 39 -2.302701 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971740D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.977963 4 Si s 43 5.472053 2 C s
112 -3.815661 4 Si pz 111 3.120728 4 Si py
44 2.757124 2 C px 243 2.761062 11 H s
253 2.752981 12 H s 14 2.251385 1 C s
167 1.882819 6 C s 72 -1.868092 3 O s
Vector 242 Occ=0.000000D+00 E= 3.088067D+00
MO Center= -1.6D+00, -3.5D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.148239 4 Si s 72 -7.105380 3 O s
68 6.263476 3 O s 43 5.824507 2 C s
10 -3.785435 1 C s 14 -3.319885 1 C s
223 2.050540 9 H s 233 2.050083 10 H s
106 -2.004684 4 Si px 243 1.682501 11 H s
Vector 243 Occ=0.000000D+00 E= 3.120496D+00
MO Center= 1.4D+00, -1.3D-01, 2.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.158661 6 C s 138 -3.477744 5 C s
163 -3.145475 6 C s 134 2.768241 5 C s
104 -2.578464 4 Si py 313 2.401772 18 H s
293 2.252963 16 H s 273 -2.147881 14 H s
303 1.872159 17 H s 263 -1.851847 13 H s
Vector 244 Occ=0.000000D+00 E= 3.123732D+00
MO Center= 1.2D+00, 6.4D-01, -5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.773235 7 C s 138 -3.276221 5 C s
192 -3.032775 7 C s 333 2.887983 20 H s
323 2.733425 19 H s 105 -2.628798 4 Si pz
167 -2.364827 6 C s 134 2.225935 5 C s
93 -1.980259 4 Si s 343 1.974399 21 H s
Vector 245 Occ=0.000000D+00 E= 3.170519D+00
MO Center= 1.1D+00, 2.5D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.840706 4 Si s 43 2.414992 2 C s
10 1.576174 1 C s 192 -1.537184 7 C s
130 1.364667 5 C s 263 -1.367198 13 H s
273 -1.365108 14 H s 313 -1.361458 18 H s
159 1.341646 6 C s 293 -1.327226 16 H s
Vector 246 Occ=0.000000D+00 E= 3.188334D+00
MO Center= 1.3D+00, -7.2D-02, 4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.271275 16 H s 263 2.187201 13 H s
283 1.529980 15 H s 303 -1.430519 17 H s
313 1.361720 18 H s 166 1.325915 6 C pz
181 -1.249322 6 C dyz 273 -1.245972 14 H s
136 1.212970 5 C py 333 -1.192774 20 H s
Vector 247 Occ=0.000000D+00 E= 3.197712D+00
MO Center= -7.6D-01, -5.8D-02, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.632698 15 H s 303 -2.461750 17 H s
138 1.824336 5 C s 167 -1.741152 6 C s
130 -1.635329 5 C s 159 1.528068 6 C s
233 -1.535499 10 H s 223 1.506569 9 H s
148 -1.325030 5 C dxx 177 1.234093 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.206643D+00
MO Center= 1.3D+00, 5.7D-01, -6.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.131369 21 H s 188 -2.690324 7 C s
196 2.279634 7 C s 206 -2.151673 7 C dxx
303 -2.014073 17 H s 273 -1.994020 14 H s
313 -1.974883 18 H s 323 1.778302 19 H s
333 1.786629 20 H s 283 -1.744885 15 H s
Vector 249 Occ=0.000000D+00 E= 3.216877D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.939632 2 C s 213 -2.447395 8 H s
109 -2.287533 4 Si s 93 -2.011962 4 Si s
10 1.855261 1 C s 14 -1.292108 1 C s
28 -1.144398 1 C dyz 39 1.035901 2 C s
196 0.936849 7 C s 73 0.861242 3 O px
Vector 250 Occ=0.000000D+00 E= 3.223787D+00
MO Center= -8.3D-01, 4.1D-02, -8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -2.206504 17 H s 283 2.166036 15 H s
138 2.120746 5 C s 167 -2.122905 6 C s
159 1.973556 6 C s 130 -1.947542 5 C s
313 -1.666998 18 H s 273 1.591670 14 H s
263 1.547276 13 H s 293 -1.544044 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239454D+00
MO Center= 5.7D-01, 3.3D-02, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.450310 4 Si s 68 3.950409 3 O s
273 2.298827 14 H s 72 -2.221878 3 O s
313 2.194547 18 H s 93 1.647276 4 Si s
112 1.521962 4 Si pz 14 -1.400323 1 C s
111 -1.250215 4 Si py 343 1.229787 21 H s
Vector 252 Occ=0.000000D+00 E= 3.244113D+00
MO Center= 1.3D+00, -2.7D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.164382 13 H s 293 -2.147280 16 H s
182 1.027954 6 C dzz 303 0.962753 17 H s
153 -0.887148 5 C dzz 283 -0.864076 15 H s
130 -0.856665 5 C s 159 0.853238 6 C s
152 0.845528 5 C dyz 313 -0.828528 18 H s
Vector 253 Occ=0.000000D+00 E= 3.276624D+00
MO Center= -2.8D-01, 5.7D-02, -6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.195956 3 O s 72 -6.075183 3 O s
43 6.035637 2 C s 14 -3.423783 1 C s
93 3.246371 4 Si s 39 2.944879 2 C s
323 2.040044 19 H s 333 1.978225 20 H s
40 1.909085 2 C px 188 -1.736940 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283511D+00
MO Center= 1.7D-01, -3.0D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.044234 12 H s 243 1.026216 11 H s
333 0.921047 20 H s 323 -0.880377 19 H s
273 0.845391 14 H s 313 -0.847605 18 H s
134 -0.777075 5 C s 163 0.778574 6 C s
41 0.753035 2 C py 263 0.709826 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314615D+00
MO Center= 1.0D+00, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.678270 4 Si s 93 3.487329 4 Si s
103 2.800553 4 Si px 119 -2.161496 4 Si dxx
68 2.014747 3 O s 72 -1.889637 3 O s
69 1.818032 3 O px 192 -1.677401 7 C s
10 1.605269 1 C s 92 1.434091 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.325660D+00
MO Center= -1.4D-02, -6.5D-02, 6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.955872 13 H s 293 -0.945641 16 H s
243 0.834982 11 H s 253 -0.833173 12 H s
166 0.783648 6 C pz 111 0.765510 4 Si py
136 0.755600 5 C py 41 0.717915 2 C py
163 0.667801 6 C s 56 -0.642226 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.393091D+00
MO Center= 1.5D+00, -1.7D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.226132 15 H s 303 2.228605 17 H s
138 2.044920 5 C s 167 -1.987512 6 C s
130 1.614396 5 C s 159 -1.605792 6 C s
263 -1.266681 13 H s 293 1.238860 16 H s
164 -1.103497 6 C px 135 1.087470 5 C px
Vector 258 Occ=0.000000D+00 E= 3.399091D+00
MO Center= 8.4D-01, 3.6D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.979107 7 C s 10 -2.658067 1 C s
68 -2.367903 3 O s 188 2.064228 7 C s
343 -2.003222 21 H s 167 -1.929406 6 C s
39 1.785787 2 C s 138 -1.793659 5 C s
323 -1.708587 19 H s 333 -1.693637 20 H s
Vector 259 Occ=0.000000D+00 E= 3.407188D+00
MO Center= 8.0D-01, 1.1D-02, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.297709 4 Si dxz 10 1.243782 1 C s
313 1.236503 18 H s 133 1.124763 5 C pz
167 -1.111318 6 C s 263 -1.106693 13 H s
161 1.100113 6 C py 273 -1.073664 14 H s
138 1.060795 5 C s 159 -1.045721 6 C s
Vector 260 Occ=0.000000D+00 E= 3.411153D+00
MO Center= 3.2D-01, 2.8D-01, -6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.274617 1 C s 93 -3.346353 4 Si s
40 3.013423 2 C px 43 2.181265 2 C s
11 2.150481 1 C px 14 -1.871816 1 C s
109 1.639446 4 Si s 193 1.270821 7 C px
343 -1.266913 21 H s 53 -1.105774 2 C dxx
Vector 261 Occ=0.000000D+00 E= 3.476077D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.192337 1 C dxy 41 -1.110205 2 C py
243 -0.992599 11 H s 253 0.993679 12 H s
26 0.970463 1 C dxz 42 -0.941585 2 C pz
137 0.844608 5 C pz 165 0.834643 6 C py
19 -0.822174 1 C dxy 120 0.817998 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486493D+00
MO Center= -9.3D-01, -2.7D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.953388 2 C s 10 -5.224603 1 C s
109 -5.124817 4 Si s 43 4.577842 2 C s
72 -3.937037 3 O s 93 3.560970 4 Si s
11 -3.166219 1 C px 14 -2.149706 1 C s
167 2.046922 6 C s 138 2.003614 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522525D+00
MO Center= -1.5D+00, -3.2D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.424958 3 O s 39 -3.061037 2 C s
10 2.941179 1 C s 93 -2.384545 4 Si s
134 2.216684 5 C s 42 1.978014 2 C pz
38 1.592266 2 C pz 253 -1.499951 12 H s
105 -1.466214 4 Si pz 41 -1.456401 2 C py
Vector 264 Occ=0.000000D+00 E= 3.523462D+00
MO Center= 7.1D-01, -1.2D-02, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.545454 6 C s 134 -2.658982 5 C s
68 1.856316 3 O s 104 1.750187 4 Si py
167 1.571222 6 C s 138 -1.469091 5 C s
124 1.213238 4 Si dzz 165 1.204579 6 C py
136 1.193508 5 C py 149 -1.107299 5 C dxy
Vector 265 Occ=0.000000D+00 E= 3.536459D+00
MO Center= 1.8D-01, -1.2D-02, 5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.247986 7 C s 196 3.119828 7 C s
134 -2.834843 5 C s 163 -2.723741 6 C s
43 -2.406109 2 C s 123 2.125425 4 Si dyz
105 1.821202 4 Si pz 14 1.594644 1 C s
39 -1.570016 2 C s 138 -1.456630 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557339D+00
MO Center= -1.4D+00, -3.8D-01, 4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.710607 2 C s 68 -4.620101 3 O s
192 -3.388357 7 C s 196 -2.665671 7 C s
57 -2.546182 2 C dyz 35 -2.176489 2 C s
42 -2.084174 2 C pz 138 1.942416 5 C s
167 1.819002 6 C s 41 1.668275 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567095D+00
MO Center= 1.8D-01, -2.5D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.374338 6 C s 134 3.331220 5 C s
167 -2.189376 6 C s 138 2.027474 5 C s
104 -2.014335 4 Si py 105 -1.609567 4 Si pz
165 -1.300229 6 C py 41 -1.256160 2 C py
137 -1.229785 5 C pz 107 -1.167249 4 Si py
Vector 268 Occ=0.000000D+00 E= 3.569630D+00
MO Center= 4.7D-01, 1.7D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.034610 13 H s 293 -2.022145 16 H s
162 1.483806 6 C pz 132 1.360170 5 C py
223 -1.354185 9 H s 233 1.338478 10 H s
166 1.168463 6 C pz 181 -1.130902 6 C dyz
190 -1.116983 7 C py 8 -1.089910 1 C py
Vector 269 Occ=0.000000D+00 E= 3.579122D+00
MO Center= -1.5D+00, -1.5D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.672734 7 C s 68 2.186649 3 O s
28 -2.074093 1 C dyz 13 1.865916 1 C pz
55 1.815814 2 C dxz 223 1.694423 9 H s
54 -1.434353 2 C dxy 213 -1.436437 8 H s
109 1.402550 4 Si s 9 1.317458 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580294D+00
MO Center= 5.7D-01, 3.0D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.868672 19 H s 273 -1.673152 14 H s
131 -1.473252 5 C px 313 1.352342 18 H s
283 1.257401 15 H s 253 1.205630 12 H s
195 -1.146917 7 C pz 190 -1.099394 7 C py
207 1.103681 7 C dxy 333 -1.095970 20 H s
Vector 271 Occ=0.000000D+00 E= 3.581029D+00
MO Center= 3.9D-01, -2.8D-02, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.137655 21 H s 189 -1.655283 7 C px
72 1.554153 3 O s 43 1.501830 2 C s
303 -1.427997 17 H s 193 -1.329059 7 C px
93 -1.290219 4 Si s 160 1.247166 6 C px
333 -1.194589 20 H s 14 -1.120127 1 C s
Vector 272 Occ=0.000000D+00 E= 3.596252D+00
MO Center= -7.4D-01, -4.2D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.311670 9 H s 233 -2.245798 10 H s
8 1.855502 1 C py 303 1.807132 17 H s
283 -1.712760 15 H s 9 1.527789 1 C pz
160 -1.436163 6 C px 12 1.418823 1 C py
131 1.391660 5 C px 134 1.356748 5 C s
Vector 273 Occ=0.000000D+00 E= 3.598663D+00
MO Center= 7.6D-01, 7.0D-01, -8.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.462908 7 C s 109 4.076301 4 Si s
39 -3.525698 2 C s 43 -3.054903 2 C s
72 2.758642 3 O s 14 1.804216 1 C s
208 -1.559236 7 C dxz 10 1.523989 1 C s
195 1.522155 7 C pz 189 1.493640 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616235D+00
MO Center= 2.1D-01, -1.2D-02, 4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.706275 8 H s 14 2.481697 1 C s
163 1.905383 6 C s 134 1.779846 5 C s
6 -1.676384 1 C s 189 -1.502617 7 C px
109 1.450670 4 Si s 343 1.398315 21 H s
28 1.331991 1 C dyz 323 -1.261089 19 H s
Vector 275 Occ=0.000000D+00 E= 3.623251D+00
MO Center= -2.7D-01, -6.7D-03, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -2.078222 12 H s 243 1.947808 11 H s
54 1.640702 2 C dxy 333 1.609116 20 H s
323 -1.550415 19 H s 134 -1.484484 5 C s
37 1.445166 2 C py 163 1.388602 6 C s
190 1.378759 7 C py 55 1.306460 2 C dxz
Vector 276 Occ=0.000000D+00 E= 3.630900D+00
MO Center= 3.7D-01, -1.9D-01, 3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.545450 2 C s 72 -2.375176 3 O s
263 -2.232040 13 H s 293 -2.090338 16 H s
162 1.850733 6 C pz 132 -1.829449 5 C py
213 1.766541 8 H s 181 -1.754655 6 C dyz
273 1.735983 14 H s 109 1.693296 4 Si s
Vector 277 Occ=0.000000D+00 E= 3.631016D+00
MO Center= -9.5D-01, -2.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.204168 11 H s 253 -3.204559 12 H s
37 2.097785 2 C py 41 1.924563 2 C py
38 1.732354 2 C pz 58 1.718581 2 C dzz
42 1.672192 2 C pz 56 -1.671244 2 C dyy
323 1.668673 19 H s 333 -1.626779 20 H s
Vector 278 Occ=0.000000D+00 E= 3.641741D+00
MO Center= -1.5D-01, -1.6D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.083394 4 Si s 6 1.916281 1 C s
223 -1.924627 9 H s 35 1.862131 2 C s
243 -1.871396 11 H s 253 -1.670834 12 H s
192 -1.640501 7 C s 73 -1.572594 3 O px
233 -1.498918 10 H s 109 1.483175 4 Si s
Vector 279 Occ=0.000000D+00 E= 3.642985D+00
MO Center= -1.9D-01, -1.1D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.799837 20 H s 54 1.641471 2 C dxy
323 1.461924 19 H s 25 1.332484 1 C dxy
303 1.337684 17 H s 208 1.298891 7 C dxz
233 1.215130 10 H s 194 -1.191104 7 C py
190 -1.112453 7 C py 283 -1.026015 15 H s
Vector 280 Occ=0.000000D+00 E= 3.649623D+00
MO Center= -1.5D-01, -3.3D-01, 3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.744660 4 Si s 213 1.870777 8 H s
138 -1.764072 5 C s 167 -1.737239 6 C s
123 -1.709497 4 Si dyz 263 1.710466 13 H s
57 -1.677022 2 C dyz 293 1.673685 16 H s
14 -1.561370 1 C s 243 1.324519 11 H s
Vector 281 Occ=0.000000D+00 E= 3.658261D+00
MO Center= 7.1D-01, -7.4D-02, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.594289 4 Si s 93 -3.842330 4 Si s
134 3.029318 5 C s 163 3.025560 6 C s
192 2.474053 7 C s 138 -2.447596 5 C s
167 -2.438917 6 C s 68 -2.426380 3 O s
72 2.436886 3 O s 39 -2.107551 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713490D+00
MO Center= -1.2D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.897509 4 Si s 43 -4.436667 2 C s
39 -4.207618 2 C s 68 -3.537183 3 O s
112 2.366088 4 Si pz 213 -2.347857 8 H s
35 2.039634 2 C s 44 -2.002084 2 C px
283 1.964925 15 H s 303 1.964716 17 H s
Vector 283 Occ=0.000000D+00 E= 3.778785D+00
MO Center= -1.0D+00, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.075700 4 Si s 68 4.619252 3 O s
43 -4.078915 2 C s 72 -2.228907 3 O s
14 2.189740 1 C s 163 1.989153 6 C s
134 1.959275 5 C s 93 1.798796 4 Si s
39 1.789018 2 C s 40 -1.525615 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808251D+00
MO Center= -1.7D+00, 2.3D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 -0.568585 5 C s 111 0.562902 4 Si py
238 -0.554395 10 H pz 227 -0.525284 9 H py
112 0.512264 4 Si pz 167 0.475014 6 C s
217 0.455548 8 H py 241 0.417058 10 H pz
230 0.391496 9 H py 336 -0.385757 20 H px
Vector 285 Occ=0.000000D+00 E= 3.820025D+00
MO Center= 7.3D-01, -8.7D-02, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.814401 5 C s 167 -0.786253 6 C s
107 -0.599093 4 Si py 134 0.597063 5 C s
41 -0.568654 2 C py 163 -0.502886 6 C s
108 -0.484538 4 Si pz 42 -0.468096 2 C pz
253 0.453150 12 H s 243 -0.450654 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829142D+00
MO Center= 3.0D-01, 5.0D-01, -5.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.585557 5 C s 111 0.582313 4 Si py
45 -0.474454 2 C py 163 -0.475259 6 C s
112 0.436426 4 Si pz 336 0.433621 20 H px
326 -0.421541 19 H px 244 -0.418790 11 H s
254 0.418546 12 H s 167 0.414333 6 C s
Vector 287 Occ=0.000000D+00 E= 3.843295D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.975860 4 Si s 112 2.192457 4 Si pz
196 2.180668 7 C s 68 2.115965 3 O s
167 -2.116374 6 C s 138 -2.064248 5 C s
40 -1.876765 2 C px 111 -1.804202 4 Si py
14 -1.354666 1 C s 44 -1.229292 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947508D+00
MO Center= -7.6D-01, -8.3D-01, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.414160 5 C s 167 -1.356826 6 C s
248 0.722711 11 H pz 257 0.700844 12 H py
260 -0.628194 12 H py 251 -0.615730 11 H pz
111 -0.604844 4 Si py 41 0.579385 2 C py
112 -0.512555 4 Si pz 37 -0.489295 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966253D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.809004 2 C s 14 -1.511193 1 C s
109 -1.412424 4 Si s 39 0.856129 2 C s
93 -0.814964 4 Si s 11 0.808759 1 C px
112 -0.748674 4 Si pz 167 0.680279 6 C s
111 0.625655 4 Si py 138 0.615342 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971605D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.855230 5 C s 167 -0.775627 6 C s
163 -0.591091 6 C s 134 0.586931 5 C s
243 -0.569227 11 H s 253 0.569072 12 H s
307 0.508655 17 H py 288 0.488854 15 H pz
164 0.478193 6 C px 178 0.471720 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998750D+00
MO Center= 1.5D-02, -1.6D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.923900 5 C s 163 -0.912971 6 C s
173 -0.421791 6 C dxz 223 -0.406395 9 H s
143 -0.403195 5 C dxy 181 -0.402616 6 C dyz
170 0.398076 6 C pz 233 0.393712 10 H s
140 0.379974 5 C py 179 0.374434 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013588D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.703767 1 C s 43 -4.036456 2 C s
93 3.827136 4 Si s 39 2.500290 2 C s
10 -1.929331 1 C s 72 -1.778381 3 O s
11 -1.747097 1 C px 40 -1.505991 2 C px
44 1.505668 2 C px 35 -1.381579 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027494D+00
MO Center= -1.4D+00, -2.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.819853 11 H s 254 -0.809236 12 H s
41 0.745380 2 C py 45 0.676324 2 C py
243 0.655749 11 H s 253 -0.648984 12 H s
42 0.602248 2 C pz 226 -0.560062 9 H px
46 0.551154 2 C pz 236 0.550179 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059872D+00
MO Center= 4.3D-01, 7.1D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.417097 6 C s 134 3.210110 5 C s
167 -2.546184 6 C s 138 2.367256 5 C s
107 -2.114599 4 Si py 108 -1.574804 4 Si pz
159 0.791727 6 C s 130 -0.752233 5 C s
169 -0.716557 6 C py 177 0.663301 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.075935D+00
MO Center= -1.7D+00, -5.5D-01, 5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.570243 3 O s 192 2.393277 7 C s
93 -2.349278 4 Si s 134 -1.924510 5 C s
14 1.815708 1 C s 108 1.804801 4 Si pz
196 1.691676 7 C s 163 -1.576532 6 C s
43 -1.482976 2 C s 73 1.406663 3 O px
Vector 296 Occ=0.000000D+00 E= 4.078501D+00
MO Center= -2.7D-01, -2.3D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.704232 4 Si py 163 0.549619 6 C s
259 -0.527702 12 H px 12 -0.499434 1 C py
108 0.476922 4 Si pz 249 0.468416 11 H px
256 0.463903 12 H px 234 0.432008 10 H s
246 -0.431957 11 H px 229 -0.427105 9 H px
Vector 297 Occ=0.000000D+00 E= 4.082151D+00
MO Center= 5.7D-01, -3.3D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.262361 7 C s 109 3.085794 4 Si s
196 3.062087 7 C s 39 -2.403867 2 C s
138 -2.193929 5 C s 167 -2.186327 6 C s
108 1.912428 4 Si pz 14 -1.791355 1 C s
107 -1.578669 4 Si py 112 1.346723 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.088881D+00
MO Center= 7.4D-01, 1.9D-02, -5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.809988 4 Si s 14 -2.611309 1 C s
138 -2.550889 5 C s 167 -2.446981 6 C s
106 2.031041 4 Si px 93 -1.959508 4 Si s
43 1.842601 2 C s 72 1.730542 3 O s
73 1.440154 3 O px 44 -1.018085 2 C px
Vector 299 Occ=0.000000D+00 E= 4.130294D+00
MO Center= -1.7D+00, -5.2D-01, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.952639 1 C s 196 -1.609139 7 C s
109 -1.576151 4 Si s 44 1.554600 2 C px
112 -1.368760 4 Si pz 111 1.173826 4 Si py
72 1.026758 3 O s 108 -0.991704 4 Si pz
167 0.987372 6 C s 39 -0.898871 2 C s
Vector 300 Occ=0.000000D+00 E= 4.131157D+00
MO Center= -2.6D+00, -4.7D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.790546 1 C pz 134 -0.732155 5 C s
163 0.666985 6 C s 220 -0.642174 8 H py
107 0.638964 4 Si py 217 0.622175 8 H py
241 -0.577383 10 H pz 238 0.562187 10 H pz
12 0.548213 1 C py 14 0.523830 1 C s
Vector 301 Occ=0.000000D+00 E= 4.141984D+00
MO Center= 1.4D+00, 4.8D-02, 1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.459448 4 Si s 14 -1.540000 1 C s
138 -1.109403 5 C s 167 -1.081644 6 C s
106 0.964953 4 Si px 44 -0.918626 2 C px
39 0.899008 2 C s 108 0.857757 4 Si pz
93 -0.802574 4 Si s 40 0.745257 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150422D+00
MO Center= 1.3D+00, 7.1D-01, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.935185 7 C py 107 -0.750488 4 Si py
195 0.745941 7 C pz 108 -0.680473 4 Si pz
135 -0.600070 5 C px 350 -0.597633 21 H py
347 0.573122 21 H py 164 0.557726 6 C px
351 -0.489778 21 H pz 111 0.474708 4 Si py
Vector 303 Occ=0.000000D+00 E= 4.157862D+00
MO Center= 6.4D-01, -4.6D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.053553 6 C px 135 -0.772630 5 C px
274 -0.655214 14 H s 136 0.571528 5 C py
314 0.553977 18 H s 253 0.494443 12 H s
299 -0.487719 16 H px 319 -0.484742 18 H px
296 0.454302 16 H px 269 0.433936 13 H px
Vector 304 Occ=0.000000D+00 E= 4.158937D+00
MO Center= 3.4D-01, 5.8D-01, -4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.115606 4 Si s 193 -1.022961 7 C px
93 0.864168 4 Si s 10 -0.814806 1 C s
135 0.733324 5 C px 43 -0.700163 2 C s
166 -0.673970 6 C pz 339 0.573335 20 H px
344 0.573456 21 H s 39 0.567678 2 C s
Vector 305 Occ=0.000000D+00 E= 4.169151D+00
MO Center= 1.4D+00, 4.4D-01, -5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.235968 3 O s 93 -5.784601 4 Si s
106 4.029670 4 Si px 39 -3.052537 2 C s
73 1.849332 3 O px 109 1.773139 4 Si s
10 1.619857 1 C s 110 -1.429294 4 Si px
68 -1.294943 3 O s 43 -1.129787 2 C s
Vector 306 Occ=0.000000D+00 E= 4.203954D+00
MO Center= -1.4D+00, -6.2D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.189876 2 C s 43 2.767123 2 C s
68 -2.664430 3 O s 109 -2.151593 4 Si s
14 -2.056775 1 C s 93 -2.013441 4 Si s
42 -1.490337 2 C pz 41 1.215015 2 C py
10 -1.057683 1 C s 73 0.775798 3 O px
Vector 307 Occ=0.000000D+00 E= 4.207822D+00
MO Center= 1.3D+00, -1.2D-02, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.018685 6 C pz 136 0.885224 5 C py
137 -0.830632 5 C pz 138 -0.802965 5 C s
167 0.731868 6 C s 194 -0.702842 7 C py
165 -0.602564 6 C py 195 -0.561968 7 C pz
311 -0.520275 17 H pz 264 0.489934 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251715D+00
MO Center= -1.4D+00, -2.3D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.428308 4 Si s 10 -2.531483 1 C s
109 2.145257 4 Si s 163 -1.739257 6 C s
134 -1.712805 5 C s 72 -1.518159 3 O s
14 -1.262810 1 C s 40 -1.260335 2 C px
108 0.964402 4 Si pz 196 0.962648 7 C s
Vector 309 Occ=0.000000D+00 E= 4.263298D+00
MO Center= 1.4D-01, -2.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.684872 4 Si s 72 -2.398631 3 O s
39 1.407630 2 C s 43 1.183243 2 C s
68 -1.119538 3 O s 109 1.086068 4 Si s
10 1.048681 1 C s 92 -0.948426 4 Si s
119 -0.888279 4 Si dxx 124 -0.845315 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.275045D+00
MO Center= 1.2D+00, 9.7D-01, -4.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.578924 7 C s 14 3.410186 1 C s
134 -2.865833 5 C s 109 -1.960685 4 Si s
43 -1.884644 2 C s 195 1.484820 7 C pz
137 1.393193 5 C pz 44 1.274965 2 C px
112 -1.136544 4 Si pz 194 -1.065353 7 C py
Vector 311 Occ=0.000000D+00 E= 4.276008D+00
MO Center= 1.5D+00, -5.6D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.034131 6 C s 134 -2.979098 5 C s
165 1.775231 6 C py 138 -1.384155 5 C s
167 1.249524 6 C s 136 1.226300 5 C py
104 1.201117 4 Si py 14 -1.096467 1 C s
192 -1.097350 7 C s 137 0.997954 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.334014D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.156917 4 Si s 40 -3.005080 2 C px
109 2.873054 4 Si s 72 -1.619895 3 O s
10 -1.568091 1 C s 134 -1.485313 5 C s
138 -1.426188 5 C s 163 -1.392360 6 C s
167 -1.399241 6 C s 43 -1.324501 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471484D+00
MO Center= 1.6D+00, -3.4D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.908967 5 C s 167 -4.782787 6 C s
130 1.520014 5 C s 159 -1.500824 6 C s
264 -1.326480 13 H s 294 1.308200 16 H s
284 -1.284725 15 H s 304 1.269722 17 H s
274 -1.255336 14 H s 165 1.241048 6 C py
Vector 314 Occ=0.000000D+00 E= 4.478399D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.402787 7 C s 112 2.830324 4 Si pz
167 -2.792436 6 C s 138 -2.746982 5 C s
111 -2.319009 4 Si py 192 -2.241783 7 C s
188 2.206870 7 C s 14 -2.180539 1 C s
43 1.984100 2 C s 206 1.783661 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.498309D+00
MO Center= 1.5D+00, -1.5D-01, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.414887 4 Si s 93 -5.204409 4 Si s
167 -5.199277 6 C s 138 -5.142568 5 C s
134 2.892758 5 C s 163 2.894801 6 C s
196 -2.566915 7 C s 159 -1.926181 6 C s
130 -1.914924 5 C s 43 1.793412 2 C s
Vector 316 Occ=0.000000D+00 E= 4.513997D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.668680 4 Si s 14 -3.714176 1 C s
93 -2.269255 4 Si s 138 -2.244729 5 C s
167 -2.244909 6 C s 43 -1.846180 2 C s
72 1.615780 3 O s 73 1.576987 3 O px
244 1.388957 11 H s 254 1.394177 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879927D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.813194 2 C s 109 -3.335077 4 Si s
14 -2.172926 1 C s 7 -1.498423 1 C px
36 -1.329904 2 C px 24 -1.237960 1 C dxx
53 1.203254 2 C dxx 6 -1.176762 1 C s
35 1.113447 2 C s 68 1.104072 3 O s
Vector 318 Occ=0.000000D+00 E= 5.032557D+00
MO Center= 1.2D+00, 7.3D-02, -6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.791422 6 C dyz 162 -0.751346 6 C pz
132 -0.701576 5 C py 146 -0.672566 5 C dyz
190 0.538563 7 C py 263 -0.515807 13 H s
293 0.509051 16 H s 268 0.473543 13 H pz
138 0.465588 5 C s 201 -0.464209 7 C dxy
Vector 319 Occ=0.000000D+00 E= 5.039221D+00
MO Center= -1.4D+00, -6.0D-01, 7.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.917241 11 H s 253 -0.918681 12 H s
37 0.900473 2 C py 38 0.726218 2 C pz
247 0.661608 11 H py 223 0.651379 9 H s
233 -0.650208 10 H s 258 0.639635 12 H pz
8 0.623250 1 C py 244 -0.544005 11 H s
Vector 320 Occ=0.000000D+00 E= 5.041418D+00
MO Center= 1.3D+00, -2.2D-01, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.763284 5 C px 160 -0.722560 6 C px
138 -0.716494 5 C s 286 0.679234 15 H px
306 -0.650346 17 H px 284 0.645197 15 H s
304 -0.611409 17 H s 167 0.604244 6 C s
283 -0.566311 15 H s 303 0.543680 17 H s
Vector 321 Occ=0.000000D+00 E= 5.043896D+00
MO Center= 1.5D+00, 8.0D-01, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.101485 4 Si s 189 -1.032530 7 C px
43 -0.913241 2 C s 196 0.904919 7 C s
167 -0.841703 6 C s 346 -0.843320 21 H px
344 -0.777724 21 H s 14 0.728719 1 C s
138 -0.728219 5 C s 343 0.709570 21 H s
Vector 322 Occ=0.000000D+00 E= 5.067188D+00
MO Center= 9.4D-01, 9.8D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.887212 7 C py 138 0.724632 5 C s
191 0.717621 7 C pz 201 -0.696673 7 C dxy
327 0.693037 19 H py 323 -0.686782 19 H s
333 0.669726 20 H s 338 0.651003 20 H pz
167 -0.633954 6 C s 202 -0.523146 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070171D+00
MO Center= 1.5D+00, 1.5D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.050346 4 Si s 196 -1.127327 7 C s
43 0.925567 2 C s 93 -0.902005 4 Si s
131 -0.738667 5 C px 189 -0.742040 7 C px
160 -0.723805 6 C px 283 0.664396 15 H s
303 0.657404 17 H s 192 0.644141 7 C s
Vector 324 Occ=0.000000D+00 E= 5.072795D+00
MO Center= 1.6D-01, -4.1D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.501551 4 Si s 14 -1.618430 1 C s
44 -1.252249 2 C px 112 1.098253 4 Si pz
111 -0.945757 4 Si py 167 -0.862353 6 C s
175 -0.820823 6 C dyz 162 0.781867 6 C pz
138 -0.768049 5 C s 39 -0.717618 2 C s
Vector 325 Occ=0.000000D+00 E= 5.086390D+00
MO Center= -1.8D+00, -5.6D-01, 6.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.973170 4 Si s 68 -1.226385 3 O s
213 0.957366 8 H s 9 -0.950992 1 C pz
44 -0.880265 2 C px 22 0.787927 1 C dyz
43 -0.778110 2 C s 8 0.773038 1 C py
20 0.702665 1 C dxz 214 -0.621055 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114549D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.927347 1 C py 9 0.748853 1 C pz
237 0.708822 10 H py 228 0.685311 9 H pz
223 0.627101 9 H s 233 -0.625749 10 H s
138 0.605865 5 C s 167 -0.595957 6 C s
244 0.596568 11 H s 254 -0.596224 12 H s
Vector 327 Occ=0.000000D+00 E= 5.143651D+00
MO Center= -9.4D-01, 4.1D-02, -7.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.385565 6 C s 138 1.341531 5 C s
66 1.261511 3 O py 70 -1.096398 3 O py
67 1.017596 3 O pz 62 -0.969488 3 O py
245 -0.943090 11 H s 255 0.942047 12 H s
71 -0.882507 3 O pz 45 -0.848742 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326031D+00
MO Center= -9.7D-01, 3.2D-02, -6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.346572 4 Si s 69 2.655780 3 O px
68 2.620824 3 O s 103 1.781813 4 Si px
119 -1.461159 4 Si dxx 65 -1.420025 3 O px
73 -1.370090 3 O px 196 -1.247184 7 C s
43 -1.176281 2 C s 72 -1.047259 3 O s
Vector 329 Occ=0.000000D+00 E= 5.709239D+00
MO Center= -1.0D+00, -6.5D-02, 5.3D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.216044 2 C s 93 3.164938 4 Si s
72 -2.417770 3 O s 109 1.598691 4 Si s
69 1.534765 3 O px 192 -1.435661 7 C s
65 -1.274711 3 O px 73 -1.121820 3 O px
67 1.036179 3 O pz 103 0.981043 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.988363D+00
MO Center= -8.6D-01, 6.6D-02, -1.0D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.649368 3 O s 93 1.628768 4 Si s
80 1.535466 3 O dyz 196 1.261869 7 C s
163 -1.048881 6 C s 134 -1.034236 5 C s
86 -0.994613 3 O dyz 78 -0.913315 3 O dxz
103 0.871839 4 Si px 43 -0.776017 2 C s
Vector 331 Occ=0.000000D+00 E= 7.014994D+00
MO Center= -8.5D-01, 7.0D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.399348 3 O dxy 78 1.136019 3 O dxz
83 -0.899351 3 O dxy 84 -0.729505 3 O dxz
104 0.614781 4 Si py 243 0.515371 11 H s
253 -0.507567 12 H s 105 0.504163 4 Si pz
54 0.444011 2 C dxy 81 0.430811 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.085139D+00
MO Center= -8.7D-01, 7.4D-02, -1.1D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.897779 3 O dyy 81 -0.882443 3 O dzz
77 0.662773 3 O dxy 85 -0.637982 3 O dyy
87 0.624751 3 O dzz 78 0.573250 3 O dxz
54 -0.518212 2 C dxy 83 -0.485126 3 O dxy
55 -0.428324 2 C dxz 84 -0.419209 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.382290D+00
MO Center= -8.6D-01, 8.9D-02, -1.3D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.859429 3 O s 109 -2.133123 4 Si s
103 1.304370 4 Si px 43 -1.159127 2 C s
78 1.134655 3 O dxz 84 -1.112475 3 O dxz
77 -0.977585 3 O dxy 83 0.954273 3 O dxy
92 -0.846573 4 Si s 64 -0.824854 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443280D+00
MO Center= -8.4D-01, 7.6D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.836630 3 O px 43 1.369574 2 C s
14 -1.302166 1 C s 103 1.232713 4 Si px
92 -1.052125 4 Si s 35 1.037591 2 C s
40 1.005515 2 C px 72 -1.003595 3 O s
86 1.002180 3 O dyz 80 -0.969284 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.725956D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.355285 4 Si s 192 -4.465235 7 C s
134 -4.008271 5 C s 163 -4.009945 6 C s
92 3.201581 4 Si s 188 -2.560063 7 C s
119 -2.377610 4 Si dxx 72 -2.311373 3 O s
122 -2.209349 4 Si dyy 124 -2.218961 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832043D+00
MO Center= -2.1D+00, -4.2D-01, 4.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.897153 1 C s 6 5.455622 1 C s
39 3.801588 2 C s 18 -2.660154 1 C dxx
21 -2.647840 1 C dyy 23 -2.647746 1 C dzz
35 2.409647 2 C s 14 2.175026 1 C s
192 2.175850 7 C s 109 -2.138477 4 Si s
Vector 337 Occ=0.000000D+00 E= 8.842785D+00
MO Center= -1.3D+00, -2.7D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.383235 2 C s 10 -5.866174 1 C s
35 3.212169 2 C s 6 -3.120726 1 C s
192 3.124516 7 C s 188 2.562138 7 C s
163 -2.389648 6 C s 134 -2.288990 5 C s
56 -2.226851 2 C dyy 58 -2.197551 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857157D+00
MO Center= 1.5D+00, -2.7D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.236230 5 C s 163 -6.131202 6 C s
130 4.171198 5 C s 159 -4.121396 6 C s
142 -2.281911 5 C dxx 145 -2.286260 5 C dyy
147 -2.278868 5 C dzz 171 2.251274 6 C dxx
174 2.247960 6 C dyy 176 2.256523 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869457D+00
MO Center= 4.3D-02, 1.0D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.493714 2 C s 192 -5.591196 7 C s
188 -3.350220 7 C s 163 3.289139 6 C s
35 3.183242 2 C s 134 3.186753 5 C s
109 -3.124997 4 Si s 56 -2.340607 2 C dyy
58 -2.316928 2 C dzz 53 -2.291852 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913453D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.351257 4 Si s 93 5.280871 4 Si s
92 3.580681 4 Si s 192 3.377012 7 C s
188 2.938003 7 C s 134 2.785659 5 C s
163 2.780739 6 C s 130 2.434350 5 C s
159 2.438313 6 C s 72 -2.229644 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156836D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258410 4 Si py 98 1.106649 4 Si py
101 -1.017384 4 Si py 105 1.015075 4 Si pz
95 -0.929961 4 Si py 99 0.892527 4 Si pz
102 -0.820586 4 Si pz 167 -0.820992 6 C s
138 0.787588 5 C s 96 -0.750025 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161552D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.567097 4 Si s 196 2.100820 7 C s
112 1.817990 4 Si pz 167 -1.776997 6 C s
138 -1.767981 5 C s 14 -1.663270 1 C s
111 -1.486911 4 Si py 105 -1.287206 4 Si pz
44 -1.100969 2 C px 99 -1.087055 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173953D+01
MO Center= 7.6D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.238323 4 Si s 103 -1.711669 4 Si px
97 -1.413222 4 Si px 100 1.386108 4 Si px
10 -1.335329 1 C s 109 1.242088 4 Si s
94 1.165590 4 Si px 68 -1.064434 3 O s
73 -1.033198 3 O px 72 -0.848169 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792497D+01
MO Center= -8.9D-01, 8.4D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512432 3 O s 68 7.477282 3 O s
72 -4.384267 3 O s 43 3.470788 2 C s
76 -3.328694 3 O dxx 79 -3.324204 3 O dyy
81 -3.324094 3 O dzz 82 -2.899816 3 O dxx
85 -2.913168 3 O dyy 87 -2.913495 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506664D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.202885 1 C s 6 4.394990 1 C s
39 4.097348 2 C s 109 -3.803754 4 Si s
134 -3.674310 5 C s 163 -3.646019 6 C s
2 -3.289384 1 C s 130 -2.249026 5 C s
159 -2.234667 6 C s 18 -2.029758 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518413D+01
MO Center= 9.3D-01, 1.1D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.111814 7 C s 188 4.710938 7 C s
109 4.651732 4 Si s 184 -4.158419 7 C s
211 -3.004580 7 C dzz 209 -2.954213 7 C dyy
206 -2.858821 7 C dxx 200 -2.534193 7 C dxx
203 -2.535285 7 C dyy 205 -2.536482 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526234D+01
MO Center= -2.0D-01, -4.6D-01, -2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.615131 6 C s 10 6.121385 1 C s
134 4.062324 5 C s 192 -3.853409 7 C s
6 3.205801 1 C s 159 2.957481 6 C s
14 2.804180 1 C s 155 -2.755163 6 C s
2 -2.716324 1 C s 196 -2.137944 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526606D+01
MO Center= 1.5D+00, -3.3D-03, 6.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.210536 5 C s 163 -6.288116 6 C s
130 3.848126 5 C s 126 -3.550071 5 C s
159 -3.003126 6 C s 155 2.760724 6 C s
153 -2.676101 5 C dzz 148 -2.596764 5 C dxx
151 -2.545583 5 C dyy 142 -2.169630 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565483D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.157961 2 C s 31 -4.261190 2 C s
10 -4.080882 1 C s 35 3.947342 2 C s
53 -3.534715 2 C dxx 56 -3.511776 2 C dyy
58 -3.483766 2 C dzz 109 -3.166102 4 Si s
72 -2.757611 3 O s 50 -2.638165 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814177D+01
MO Center= -8.9D-01, 8.8D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.742431 3 O s 64 5.219378 3 O s
72 -4.951822 3 O s 60 -4.417585 3 O s
43 3.890475 2 C s 93 2.918186 4 Si s
59 2.730019 3 O s 85 -2.733598 3 O dyy
87 -2.737799 3 O dzz 82 -2.707628 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451859D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.279782 4 Si s 89 1.929108 4 Si s
90 -1.637227 4 Si s 88 -1.565714 4 Si s
109 1.124241 4 Si s 92 1.107685 4 Si s
72 -0.751416 3 O s 91 0.744589 4 Si s
119 -0.695519 4 Si dxx 122 -0.648753 4 Si dyy
center of mass
--------------
x = 0.03319551 y = 0.00149785 z = -0.00046532
moments of inertia (a.u.)
------------------
726.647547893803 -191.090298798324 216.059851105449
-191.090298798324 1468.509559254071 65.955986692943
216.059851105449 65.955986692943 1449.609714077692
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.151594 -1.185923 -1.185923 2.523440
1 0 1 0 -0.223354 0.400144 0.400144 -1.023643
1 0 0 1 0.281970 -0.545150 -0.545150 1.372270
2 2 0 0 -39.382295 -350.559451 -350.559451 661.736606
2 1 1 0 1.034560 -55.939717 -55.939717 112.913993
2 1 0 1 -1.257970 63.280728 63.280728 -127.819427
2 0 2 0 -40.078621 -134.527618 -134.527618 228.976616
2 0 1 1 -0.213230 19.451764 19.451764 -39.116757
2 0 0 2 -40.042312 -140.123252 -140.123252 240.204192
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.805511 -1.048476 1.147926 0.000284 0.000042 -0.000042
2 C -2.985573 -1.335207 1.577429 -0.000045 0.000184 -0.000194
3 O -1.655150 0.148390 -0.228014 0.000302 -0.000149 0.000152
4 Si 1.473080 0.383137 -0.435833 -0.000680 0.000047 -0.000054
5 C 2.831509 1.696471 2.575348 -0.000032 0.000030 0.000120
6 C 2.924500 -2.795191 -1.090398 -0.000045 -0.000122 -0.000030
7 C 2.040289 2.595182 -3.132775 -0.000562 -0.000127 0.000140
8 H -6.860754 -2.173094 2.516860 -0.000030 0.000075 -0.000089
9 H -6.316354 -1.677764 -0.745215 -0.000053 -0.000049 0.000079
10 H -6.370887 0.921588 1.348281 -0.000055 -0.000070 0.000061
11 H -2.443572 -3.325133 1.400362 -0.000054 -0.000051 -0.000017
12 H -2.498227 -0.726753 3.494985 -0.000056 0.000022 0.000049
13 H 2.527557 0.432607 4.176209 0.000121 -0.000093 -0.000139
14 H 1.993026 3.522490 3.037171 0.000156 0.000012 -0.000108
15 H 4.867956 1.971655 2.389474 -0.000097 0.000061 -0.000026
16 H 2.616938 -4.119497 0.460139 0.000110 0.000154 0.000063
17 H 4.963768 -2.618998 -1.350838 -0.000093 0.000009 -0.000060
18 H 2.144440 -3.631055 -2.806038 0.000156 0.000110 -0.000031
19 H 1.171614 4.430075 -2.778470 0.000346 0.000042 0.000178
20 H 1.255299 1.843316 -4.883625 0.000383 -0.000185 0.000003
21 H 4.059434 2.899198 -3.426426 -0.000056 0.000057 -0.000054
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 44.16 |
----------------------------------------
| WALL | 0.05 | 44.29 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -563.89155725 -2.3D-05 0.00032 0.00007 0.00513 0.01606 1665.8
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 1.51706 -0.00015
2 Stretch 1 8 1.09122 -0.00008
3 Stretch 1 9 1.08976 -0.00005
4 Stretch 1 10 1.08976 -0.00005
5 Stretch 2 3 1.42296 -0.00018
6 Stretch 2 11 1.09540 0.00004
7 Stretch 2 12 1.09538 0.00004
8 Stretch 3 4 1.66368 -0.00029
9 Stretch 4 5 1.88118 -0.00007
10 Stretch 4 6 1.88114 -0.00007
11 Stretch 4 7 1.87005 -0.00032
12 Stretch 5 13 1.09125 -0.00007
13 Stretch 5 14 1.09101 -0.00008
14 Stretch 5 15 1.09188 -0.00008
15 Stretch 6 16 1.09125 -0.00007
16 Stretch 6 17 1.09189 -0.00008
17 Stretch 6 18 1.09100 -0.00008
18 Stretch 7 19 1.09054 -0.00008
19 Stretch 7 20 1.09054 -0.00008
20 Stretch 7 21 1.09165 -0.00004
21 Bend 1 2 3 109.32336 -0.00002
22 Bend 1 2 11 109.93076 -0.00002
23 Bend 1 2 12 109.93620 -0.00002
24 Bend 2 1 8 110.44797 0.00004
25 Bend 2 1 9 110.55860 0.00003
26 Bend 2 1 10 110.55789 0.00003
27 Bend 2 3 4 125.30137 0.00022
28 Bend 3 2 11 110.08444 0.00003
29 Bend 3 2 12 110.07931 0.00003
30 Bend 3 4 5 110.59845 0.00005
31 Bend 3 4 6 110.58963 0.00005
32 Bend 3 4 7 104.88564 0.00002
33 Bend 4 5 13 112.01306 -0.00005
34 Bend 4 5 14 111.19463 0.00002
35 Bend 4 5 15 110.49418 -0.00002
36 Bend 4 6 16 112.01374 -0.00005
37 Bend 4 6 17 110.51305 -0.00002
38 Bend 4 6 18 111.17580 0.00002
39 Bend 4 7 19 111.00608 -0.00000
40 Bend 4 7 20 111.03063 -0.00000
41 Bend 4 7 21 110.97641 0.00002
42 Bend 5 4 6 109.28472 -0.00003
43 Bend 5 4 7 110.72307 -0.00004
44 Bend 6 4 7 110.70748 -0.00004
45 Bend 8 1 9 108.46216 -0.00005
46 Bend 8 1 10 108.46043 -0.00005
47 Bend 9 1 10 108.28001 -0.00001
48 Bend 11 2 12 107.46772 0.00002
49 Bend 13 5 14 107.99792 0.00007
50 Bend 13 5 15 107.28622 0.00001
51 Bend 14 5 15 107.66480 -0.00004
52 Bend 16 6 17 107.28621 0.00001
53 Bend 16 6 18 107.99289 0.00007
54 Bend 17 6 18 107.66945 -0.00004
55 Bend 19 7 20 108.08005 0.00013
56 Bend 19 7 21 107.80833 -0.00007
57 Bend 20 7 21 107.79785 -0.00007
58 Torsion 1 2 3 4 179.97959 -0.00000
59 Torsion 2 3 4 5 -60.24551 -0.00000
60 Torsion 2 3 4 6 60.95846 0.00002
61 Torsion 2 3 4 7 -179.65505 0.00001
62 Torsion 3 2 1 8 -179.97084 0.00000
63 Torsion 3 2 1 9 59.97621 0.00002
64 Torsion 3 2 1 10 -59.92050 -0.00002
65 Torsion 3 4 5 13 64.35394 0.00006
66 Torsion 3 4 5 14 -56.59200 -0.00002
67 Torsion 3 4 5 15 -176.08973 0.00003
68 Torsion 3 4 6 16 -64.18933 -0.00006
69 Torsion 3 4 6 17 176.24111 -0.00003
70 Torsion 3 4 6 18 56.73738 0.00002
71 Torsion 3 4 7 19 59.61193 0.00008
72 Torsion 3 4 7 20 -60.63959 -0.00009
73 Torsion 3 4 7 21 179.48463 -0.00000
74 Torsion 4 3 2 11 -59.16744 -0.00003
75 Torsion 4 3 2 12 59.12312 0.00003
76 Torsion 5 4 6 16 57.78969 0.00002
77 Torsion 5 4 6 17 -61.77986 0.00004
78 Torsion 5 4 6 18 178.71641 0.00009
79 Torsion 5 4 7 19 -59.71410 0.00003
80 Torsion 5 4 7 20 -179.96562 -0.00013
81 Torsion 5 4 7 21 60.15861 -0.00005
82 Torsion 6 4 5 13 -57.61978 -0.00001
83 Torsion 6 4 5 14 -178.56572 -0.00009
84 Torsion 6 4 5 15 61.93655 -0.00004
85 Torsion 6 4 7 19 178.91942 0.00012
86 Torsion 6 4 7 20 58.66790 -0.00004
87 Torsion 6 4 7 21 -61.20787 0.00004
88 Torsion 7 4 5 13 -179.82182 0.00009
89 Torsion 7 4 5 14 59.23224 0.00001
90 Torsion 7 4 5 15 -60.26548 0.00006
91 Torsion 7 4 6 16 -179.99891 -0.00008
92 Torsion 7 4 6 17 60.43153 -0.00005
93 Torsion 7 4 6 18 -59.07220 -0.00001
94 Torsion 8 1 2 11 59.08270 -0.00000
95 Torsion 8 1 2 12 -59.02730 0.00000
96 Torsion 9 1 2 11 -60.97026 0.00001
97 Torsion 9 1 2 12 -179.08025 0.00002
98 Torsion 10 1 2 11 179.13303 -0.00002
99 Torsion 10 1 2 12 61.02304 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1669.1
Time prior to 1st pass: 1669.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915554716 -9.68D+02 5.04D-05 5.47D-05 1693.9
d= 0,ls=0.0,diis 2 -563.8915643076 -8.84D-06 1.89D-05 2.79D-06 1718.4
d= 0,ls=0.0,diis 3 -563.8915640298 2.78D-07 1.01D-05 6.55D-06 1743.1
d= 0,ls=0.0,diis 4 -563.8915646314 -6.02D-07 3.63D-06 8.85D-08 1768.1
Total DFT energy = -563.891564631425
One electron energy = -1575.389359351936
Coulomb energy = 669.040587427530
Exchange-Corr. energy = -62.076092008287
Nuclear repulsion energy = 404.533299301267
Numeric. integr. density = 65.999998152477
Total iterative time = 98.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609370D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911052D+01
MO Center= -8.7D-01, 8.0D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463121 3 O s
68 0.042986 3 O s 72 -0.029232 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022175D+01
MO Center= -1.6D+00, -7.1D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565321 2 C s 31 0.453082 2 C s
39 0.088237 2 C s 109 -0.025791 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.015994D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.453104 1 C s
10 0.067187 1 C s 6 0.031512 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014573D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453063 5 C s
134 0.070471 5 C s 130 0.027933 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014568D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453064 6 C s
163 0.070361 6 C s 159 0.027966 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014313D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453078 7 C s
192 0.069481 7 C s 188 0.028207 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263565D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566473 4 Si s 90 0.540476 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046343 4 Si s 109 0.026213 4 Si s
92 0.025093 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623276D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684579 4 Si px 94 0.401908 4 Si px
100 0.063986 4 Si px 98 0.050741 4 Si py
99 -0.043189 4 Si pz 109 0.029949 4 Si s
95 0.029796 4 Si py 96 -0.025364 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621111D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538527 4 Si pz 98 -0.423069 4 Si py
96 0.316270 4 Si pz 95 -0.248464 4 Si py
97 0.065372 4 Si px 102 0.049628 4 Si pz
101 -0.038996 4 Si py 94 0.038380 4 Si px
109 0.025873 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621016D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.540170 4 Si py 99 0.425960 4 Si pz
95 0.317196 4 Si py 96 0.250129 4 Si pz
101 0.049450 4 Si py 102 0.038989 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000492D+00
MO Center= -9.0D-01, -6.4D-02, 5.5D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505894 3 O s 68 0.381558 3 O s
60 -0.172723 3 O s 35 0.145438 2 C s
93 0.129472 4 Si s 59 -0.112099 3 O s
39 0.087093 2 C s 72 -0.077882 3 O s
31 -0.065024 2 C s 91 -0.057008 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.510270D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333150 1 C s 35 0.289271 2 C s
68 -0.144098 3 O s 64 -0.134303 3 O s
10 0.130205 1 C s 2 -0.124038 1 C s
93 -0.122743 4 Si s 31 -0.101158 2 C s
92 -0.087431 4 Si s 1 -0.083187 1 C s
Vector 14 Occ=2.000000D+00 E=-7.117091D-01
MO Center= 1.1D+00, 1.4D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.244750 5 C s 159 0.244286 6 C s
188 0.224084 7 C s 92 0.187105 4 Si s
91 -0.107786 4 Si s 134 0.106253 5 C s
163 0.106165 6 C s 6 0.102458 1 C s
192 0.095889 7 C s 126 -0.089224 5 C s
Vector 15 Occ=2.000000D+00 E=-6.814993D-01
MO Center= 1.6D+00, -2.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.327316 5 C s 159 -0.320816 6 C s
126 -0.117504 5 C s 155 0.115186 6 C s
134 0.113943 5 C s 163 -0.111791 6 C s
125 -0.078138 5 C s 273 0.077127 14 H s
283 0.077504 15 H s 154 0.076596 6 C s
Vector 16 Occ=2.000000D+00 E=-6.805367D-01
MO Center= 1.2D+00, 8.3D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378128 7 C s 159 -0.186594 6 C s
130 -0.174491 5 C s 184 -0.135892 7 C s
192 0.130188 7 C s 183 -0.090350 7 C s
343 0.090282 21 H s 323 0.088281 19 H s
333 0.088234 20 H s 322 0.076704 19 H s
Vector 17 Occ=2.000000D+00 E=-6.150590D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315360 2 C s 6 -0.274810 1 C s
68 -0.137449 3 O s 93 -0.133677 4 Si s
64 -0.111824 3 O s 31 -0.106478 2 C s
243 0.099276 11 H s 253 0.099261 12 H s
2 0.096478 1 C s 10 -0.089857 1 C s
Vector 18 Occ=2.000000D+00 E=-5.149445D-01
MO Center= -7.5D-01, -2.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.243111 4 Si s 65 0.232670 3 O px
92 0.222478 4 Si s 69 0.218219 3 O px
109 0.168289 4 Si s 61 0.158069 3 O px
38 0.148921 2 C pz 91 -0.147201 4 Si s
37 -0.120044 2 C py 34 0.102706 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.714249D-01
MO Center= -1.7D+00, -5.9D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183299 2 C py 38 0.147830 2 C pz
243 -0.143014 11 H s 253 0.143008 12 H s
33 0.129767 2 C py 66 0.112401 3 O py
8 0.111783 1 C py 34 0.104658 2 C pz
242 -0.101937 11 H s 252 0.101929 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315246D-01
MO Center= 8.3D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292682 4 Si s 109 0.251703 4 Si s
91 -0.149212 4 Si s 161 0.140220 6 C py
133 -0.132159 5 C pz 103 0.118971 4 Si px
138 -0.107639 5 C s 165 0.107929 6 C py
167 -0.107614 6 C s 137 -0.102036 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231887D-01
MO Center= -5.2D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.175350 2 C px 7 -0.156440 1 C px
67 0.142176 3 O pz 71 0.122003 3 O pz
32 0.118822 2 C px 66 -0.113801 3 O py
40 0.110845 2 C px 3 -0.108464 1 C px
162 0.102308 6 C pz 132 -0.098477 5 C py
Vector 22 Occ=2.000000D+00 E=-4.108710D-01
MO Center= 9.8D-01, 6.4D-01, -7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.158459 7 C py 333 -0.151188 20 H s
323 0.149636 19 H s 191 0.129222 7 C pz
186 0.114210 7 C py 332 -0.105690 20 H s
322 0.104654 19 H s 162 0.103762 6 C pz
194 0.099942 7 C py 263 -0.098431 13 H s
Vector 23 Occ=2.000000D+00 E=-4.060630D-01
MO Center= 8.5D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.145979 6 C pz 273 0.145394 14 H s
313 0.144676 18 H s 132 0.141006 5 C py
158 -0.105162 6 C pz 272 0.102880 14 H s
312 0.102382 18 H s 128 0.101852 5 C py
131 -0.101906 5 C px 160 -0.097806 6 C px
Vector 24 Occ=2.000000D+00 E=-4.048419D-01
MO Center= -2.1D-01, -9.4D-02, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.153450 8 H s 92 0.142377 4 Si s
189 -0.127531 7 C px 343 -0.121931 21 H s
212 -0.110475 8 H s 7 0.109893 1 C px
9 -0.107925 1 C pz 283 -0.106705 15 H s
303 -0.106026 17 H s 131 -0.104721 5 C px
Vector 25 Occ=2.000000D+00 E=-3.956828D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173497 6 C px 131 0.172175 5 C px
303 -0.165477 17 H s 283 0.163427 15 H s
156 -0.124128 6 C px 127 0.123205 5 C px
164 -0.117487 6 C px 302 -0.117517 17 H s
135 0.116771 5 C px 282 0.116067 15 H s
Vector 26 Occ=2.000000D+00 E=-3.872780D-01
MO Center= 7.2D-01, 5.8D-01, -6.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.209105 7 C px 343 0.176456 21 H s
185 0.148484 7 C px 193 0.147614 7 C px
342 0.129550 21 H s 36 -0.118304 2 C px
7 0.093859 1 C px 40 -0.093577 2 C px
131 -0.088027 5 C px 283 -0.086214 15 H s
Vector 27 Occ=2.000000D+00 E=-3.838447D-01
MO Center= 1.2D+00, 3.3D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.158821 6 C pz 132 0.150555 5 C py
190 -0.138954 7 C py 333 0.131130 20 H s
323 -0.129286 19 H s 313 -0.121766 18 H s
273 0.120955 14 H s 166 0.120057 6 C pz
263 -0.115264 13 H s 293 0.115193 16 H s
Vector 28 Occ=2.000000D+00 E=-3.745894D-01
MO Center= -1.5D+00, -2.7D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.176250 8 H s 9 0.161461 1 C pz
8 -0.130756 1 C py 92 0.123392 4 Si s
212 0.123695 8 H s 65 -0.117051 3 O px
5 0.116124 1 C pz 69 -0.114376 3 O px
13 0.108815 1 C pz 233 -0.101955 10 H s
Vector 29 Occ=2.000000D+00 E=-3.692551D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174263 1 C py 223 -0.163860 9 H s
233 0.163554 10 H s 9 0.140858 1 C pz
4 0.124319 1 C py 222 -0.120339 9 H s
12 0.119537 1 C py 232 0.120122 10 H s
66 -0.116631 3 O py 70 -0.110977 3 O py
Vector 30 Occ=2.000000D+00 E=-3.186184D-01
MO Center= -3.1D-01, 2.6D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.217952 3 O px 65 0.197193 3 O px
191 -0.157753 7 C pz 7 0.144759 1 C px
61 0.134648 3 O px 72 -0.132443 3 O s
105 0.131345 4 Si pz 190 0.128935 7 C py
195 -0.124787 7 C pz 36 -0.120504 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159278D-01
MO Center= 3.7D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.162637 6 C py 104 0.150294 4 Si py
133 -0.145516 5 C pz 165 -0.129597 6 C py
66 0.120821 3 O py 105 0.121024 4 Si pz
70 0.120093 3 O py 137 -0.116154 5 C pz
157 -0.106752 6 C py 101 0.100137 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.901030D-01
MO Center= 2.2D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205398 2 C s 69 -0.173601 3 O px
65 -0.161202 3 O px 14 -0.151102 1 C s
71 -0.151845 3 O pz 67 -0.145600 3 O pz
191 -0.146187 7 C pz 195 -0.122561 7 C pz
190 0.119780 7 C py 70 0.118282 3 O py
Vector 33 Occ=2.000000D+00 E=-2.698130D-01
MO Center= -1.8D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252471 3 O py 66 0.251048 3 O py
67 0.202221 3 O pz 71 0.203187 3 O pz
62 0.173519 3 O py 63 0.139762 3 O pz
161 0.129713 6 C py 133 0.121839 5 C pz
120 -0.111742 4 Si dxy 165 0.107596 6 C py
Vector 34 Occ=0.000000D+00 E=-1.341803D-02
MO Center= 9.9D-01, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.111223 4 Si s 14 1.458460 1 C s
285 -1.081952 15 H s 305 -1.085551 17 H s
265 -0.941614 13 H s 295 -0.937605 16 H s
345 -0.914240 21 H s 110 0.837174 4 Si px
275 -0.794808 14 H s 315 -0.787915 18 H s
Vector 35 Occ=0.000000D+00 E= 3.083883D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.828952 1 C s 109 -3.993110 4 Si s
215 -1.408667 8 H s 345 1.369102 21 H s
110 -1.158932 4 Si px 305 1.118361 17 H s
285 1.112474 15 H s 196 -1.020935 7 C s
245 -0.922551 11 H s 255 -0.922436 12 H s
Vector 36 Occ=0.000000D+00 E= 9.316097D-03
MO Center= 6.7D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.863134 6 C s 138 2.813331 5 C s
275 -1.648403 14 H s 315 1.638150 18 H s
295 0.987962 16 H s 305 0.990127 17 H s
285 -0.982618 15 H s 265 -0.960705 13 H s
111 0.940536 4 Si py 245 0.794938 11 H s
Vector 37 Occ=0.000000D+00 E= 9.834896D-03
MO Center= -4.7D-01, 2.0D-01, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.540426 1 C s 43 -2.289034 2 C s
196 2.143730 7 C s 325 -1.458247 19 H s
335 -1.459665 20 H s 265 1.289464 13 H s
295 1.260911 16 H s 138 -1.243706 5 C s
225 -1.155567 9 H s 167 -1.148602 6 C s
Vector 38 Occ=0.000000D+00 E= 2.699296D-02
MO Center= 8.0D-01, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.727945 1 C s 43 -4.627607 2 C s
109 4.499175 4 Si s 196 -4.140847 7 C s
285 -2.435522 15 H s 305 -2.422174 17 H s
245 1.251028 11 H s 255 1.256923 12 H s
325 1.194147 19 H s 335 1.188030 20 H s
Vector 39 Occ=0.000000D+00 E= 3.028251D-02
MO Center= 3.1D-02, 1.4D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.811437 21 H s 215 2.309203 8 H s
112 2.203026 4 Si pz 109 2.157449 4 Si s
275 -2.077370 14 H s 315 -2.061765 18 H s
196 -1.807155 7 C s 111 -1.781623 4 Si py
14 -1.489728 1 C s 44 -1.443741 2 C px
Vector 40 Occ=0.000000D+00 E= 3.490280D-02
MO Center= -2.6D-01, -3.4D-01, 3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.638842 6 C s 138 3.571621 5 C s
245 -2.419510 11 H s 255 2.428507 12 H s
305 2.206877 17 H s 285 -2.192511 15 H s
225 -1.719711 9 H s 235 1.682880 10 H s
265 -1.279568 13 H s 295 1.255705 16 H s
Vector 41 Occ=0.000000D+00 E= 3.857483D-02
MO Center= 2.1D-01, 3.6D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.779889 19 H s 335 -2.776691 20 H s
138 2.516802 5 C s 167 -2.400569 6 C s
315 -1.904398 18 H s 275 1.855960 14 H s
255 -1.813833 12 H s 245 1.789355 11 H s
111 -1.732925 4 Si py 112 -1.430065 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.133213D-02
MO Center= 1.7D-02, -4.9D-01, 6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.898635 1 C s 43 -6.846337 2 C s
44 2.730249 2 C px 265 -2.569411 13 H s
295 -2.506329 16 H s 275 2.195052 14 H s
109 -2.180310 4 Si s 315 2.165875 18 H s
245 1.823826 11 H s 255 1.796572 12 H s
Vector 43 Occ=0.000000D+00 E= 5.007327D-02
MO Center= -1.4D+00, -4.9D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.879805 4 Si s 43 -8.087883 2 C s
215 -3.638804 8 H s 14 3.596315 1 C s
196 -3.169305 7 C s 275 -2.396224 14 H s
315 -2.337521 18 H s 255 1.468416 12 H s
245 1.417177 11 H s 225 1.231161 9 H s
Vector 44 Occ=0.000000D+00 E= 5.931590D-02
MO Center= 5.0D-01, 5.4D-01, -6.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.758319 4 Si s 43 -6.082218 2 C s
345 -4.281057 21 H s 14 3.594411 1 C s
167 -2.959515 6 C s 138 -2.936161 5 C s
295 -2.160790 16 H s 112 2.138111 4 Si pz
265 -2.103197 13 H s 215 2.067418 8 H s
Vector 45 Occ=0.000000D+00 E= 6.292784D-02
MO Center= 2.7D-01, -6.6D-02, 6.9D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.874847 17 H s 285 3.826930 15 H s
225 -2.370021 9 H s 235 2.357347 10 H s
275 -1.817829 14 H s 315 1.818553 18 H s
295 1.649821 16 H s 265 -1.634154 13 H s
168 1.373755 6 C px 139 -1.359999 5 C px
Vector 46 Occ=0.000000D+00 E= 7.111792D-02
MO Center= 1.5D-01, 6.1D-01, -7.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.825555 20 H s 325 -3.788411 19 H s
275 3.625011 14 H s 315 -3.641454 18 H s
255 -2.188780 12 H s 245 2.167894 11 H s
138 -1.989155 5 C s 167 1.874881 6 C s
265 -1.708560 13 H s 295 1.696160 16 H s
Vector 47 Occ=0.000000D+00 E= 7.187341D-02
MO Center= 2.4D-01, -9.7D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.774988 2 C s 72 -2.551709 3 O s
285 -1.778972 15 H s 305 -1.749365 17 H s
106 -1.470319 4 Si px 295 1.463694 16 H s
265 1.368946 13 H s 345 1.335986 21 H s
110 -1.321598 4 Si px 215 1.188595 8 H s
Vector 48 Occ=0.000000D+00 E= 7.349240D-02
MO Center= 1.8D+00, 2.0D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 31.010762 4 Si s 138 -7.381717 5 C s
167 -7.244462 6 C s 110 6.088333 4 Si px
196 -4.170634 7 C s 285 -3.851258 15 H s
305 -3.796052 17 H s 14 -3.115016 1 C s
345 -2.245044 21 H s 169 -2.036435 6 C py
Vector 49 Occ=0.000000D+00 E= 7.630598D-02
MO Center= -4.5D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.713540 11 H s 255 -4.698634 12 H s
265 4.492154 13 H s 295 -4.381640 16 H s
225 -3.038045 9 H s 235 3.041651 10 H s
167 2.619300 6 C s 45 2.293251 2 C py
138 -2.144518 5 C s 46 1.785386 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.252567D-02
MO Center= -3.5D-01, -2.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.125736 4 Si s 110 4.809250 4 Si px
43 4.343787 2 C s 14 -3.536018 1 C s
345 -2.902980 21 H s 196 -2.719494 7 C s
46 -2.498646 2 C pz 138 -2.287155 5 C s
167 -2.210226 6 C s 45 2.007817 2 C py
Vector 51 Occ=0.000000D+00 E= 9.243267D-02
MO Center= 1.7D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.358221 4 Si pz 111 -9.958612 4 Si py
109 8.432727 4 Si s 14 -7.110408 1 C s
167 -3.957229 6 C s 196 3.958954 7 C s
44 -3.926537 2 C px 335 3.925573 20 H s
138 -3.904663 5 C s 265 -3.891278 13 H s
Vector 52 Occ=0.000000D+00 E= 9.623442D-02
MO Center= 4.8D-01, -3.5D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.922680 2 C s 110 6.059509 4 Si px
109 3.896042 4 Si s 14 -3.444905 1 C s
112 -3.319806 4 Si pz 345 -3.164252 21 H s
315 -2.225807 18 H s 111 2.149023 4 Si py
15 -2.035025 1 C px 275 -1.830757 14 H s
Vector 53 Occ=0.000000D+00 E= 9.674150D-02
MO Center= -6.2D-02, 3.7D-02, -4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.012981 4 Si py 112 4.875989 4 Si pz
275 -3.267569 14 H s 315 3.022934 18 H s
295 2.116627 16 H s 265 -1.850644 13 H s
325 -1.807492 19 H s 335 1.785473 20 H s
225 1.108515 9 H s 235 -1.076393 10 H s
Vector 54 Occ=0.000000D+00 E= 1.009007D-01
MO Center= 8.0D-01, 4.8D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.848010 4 Si s 112 4.298938 4 Si pz
138 -4.148694 5 C s 167 -3.876488 6 C s
196 -3.706772 7 C s 110 3.071300 4 Si px
43 -2.960554 2 C s 141 2.956055 5 C pz
265 -2.942055 13 H s 169 -2.903632 6 C py
Vector 55 Occ=0.000000D+00 E= 1.033686D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.292604 6 C s 138 5.046039 5 C s
111 -2.931028 4 Si py 295 -2.521034 16 H s
169 -2.405080 6 C py 285 -2.374920 15 H s
112 -2.326931 4 Si pz 265 2.246623 13 H s
141 -2.213757 5 C pz 305 2.199959 17 H s
Vector 56 Occ=0.000000D+00 E= 1.122847D-01
MO Center= -5.0D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.499234 1 C s 109 12.191796 4 Si s
43 -7.630886 2 C s 15 3.055233 1 C px
44 2.928326 2 C px 245 -2.643291 11 H s
255 -2.562197 12 H s 112 2.242377 4 Si pz
315 -2.008242 18 H s 275 -1.991497 14 H s
Vector 57 Occ=0.000000D+00 E= 1.210832D-01
MO Center= -1.8D+00, -2.1D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.881982 4 Si s 14 -10.074592 1 C s
44 -8.420155 2 C px 43 8.223047 2 C s
15 -5.670891 1 C px 225 -2.899100 9 H s
235 -2.737649 10 H s 17 -2.667562 1 C pz
345 -2.424317 21 H s 295 -2.252925 16 H s
Vector 58 Occ=0.000000D+00 E= 1.237096D-01
MO Center= -7.4D-01, -4.7D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.982495 4 Si py 235 -3.616526 10 H s
225 3.409786 9 H s 16 3.363221 1 C py
112 3.329842 4 Si pz 305 2.926328 17 H s
285 -2.782351 15 H s 17 2.482074 1 C pz
45 -2.420429 2 C py 168 -2.277017 6 C px
Vector 59 Occ=0.000000D+00 E= 1.280239D-01
MO Center= 1.1D-01, -9.6D-02, 1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.274836 4 Si s 43 -11.524083 2 C s
110 4.667755 4 Si px 345 -4.248898 21 H s
285 -4.095359 15 H s 305 -4.053559 17 H s
167 -3.566790 6 C s 138 -3.525804 5 C s
255 3.370547 12 H s 245 3.329051 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357094D-01
MO Center= -9.1D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.514494 1 C s 196 -5.667624 7 C s
265 3.103371 13 H s 215 -3.067273 8 H s
295 3.061102 16 H s 255 2.902709 12 H s
245 2.886543 11 H s 110 2.426657 4 Si px
285 -2.411690 15 H s 305 -2.365187 17 H s
Vector 61 Occ=0.000000D+00 E= 1.413339D-01
MO Center= 4.6D-01, -5.7D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.095497 5 C s 167 -10.956166 6 C s
111 -5.382933 4 Si py 112 -4.579620 4 Si pz
295 2.945482 16 H s 245 2.925475 11 H s
255 -2.934297 12 H s 265 -2.895809 13 H s
335 -1.925185 20 H s 325 1.893489 19 H s
Vector 62 Occ=0.000000D+00 E= 1.467009D-01
MO Center= -2.5D-01, 5.5D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.197435 6 C s 138 5.823862 5 C s
325 5.091373 19 H s 335 -4.962378 20 H s
112 -4.700758 4 Si pz 111 -3.743222 4 Si py
275 3.496156 14 H s 235 3.305668 10 H s
245 -3.254783 11 H s 225 -3.191069 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468295D-01
MO Center= -7.6D-01, -3.4D-01, 1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.597859 1 C s 43 -9.378218 2 C s
44 9.406212 2 C px 109 8.575001 4 Si s
138 -7.101958 5 C s 110 6.043397 4 Si px
167 -5.984182 6 C s 315 4.831583 18 H s
111 4.281404 4 Si py 215 -4.258223 8 H s
Vector 64 Occ=0.000000D+00 E= 1.483254D-01
MO Center= 1.1D+00, 5.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.694342 2 C s 196 -14.438903 7 C s
14 -10.114695 1 C s 112 -7.346312 4 Si pz
111 6.635527 4 Si py 110 5.293961 4 Si px
167 5.146114 6 C s 138 4.310364 5 C s
335 3.311118 20 H s 305 -3.045090 17 H s
Vector 65 Occ=0.000000D+00 E= 1.536934D-01
MO Center= -9.6D-01, 3.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.361952 1 C s 43 -10.134763 2 C s
109 6.518249 4 Si s 110 4.928989 4 Si px
44 4.150549 2 C px 15 4.054839 1 C px
215 4.016053 8 H s 167 -3.894508 6 C s
138 -3.832950 5 C s 196 -3.814161 7 C s
Vector 66 Occ=0.000000D+00 E= 1.580983D-01
MO Center= 7.8D-01, -4.8D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.750466 2 C s 14 -12.512806 1 C s
112 -8.536050 4 Si pz 111 8.260249 4 Si py
345 -6.113839 21 H s 295 5.747263 16 H s
265 5.697622 13 H s 109 5.285961 4 Si s
245 -5.081188 11 H s 110 5.002796 4 Si px
Vector 67 Occ=0.000000D+00 E= 1.585150D-01
MO Center= 8.4D-01, -1.3D-01, 5.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.663833 14 H s 315 -6.443995 18 H s
255 -6.305130 12 H s 112 -6.024208 4 Si pz
245 5.120740 11 H s 140 -4.570758 5 C py
111 -4.293535 4 Si py 170 -3.805046 6 C pz
305 -3.242798 17 H s 285 3.185726 15 H s
Vector 68 Occ=0.000000D+00 E= 1.669066D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.070664 5 C s 167 -10.946071 6 C s
169 -4.906539 6 C py 141 -4.294176 5 C pz
45 -3.724800 2 C py 140 -3.634741 5 C py
315 -3.189037 18 H s 275 3.039536 14 H s
46 -3.008465 2 C pz 170 -2.763490 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.707603D-01
MO Center= -1.2D+00, -9.4D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.794136 2 C s 109 -19.847759 4 Si s
14 -13.255653 1 C s 196 12.557956 7 C s
345 4.914742 21 H s 275 4.112154 14 H s
197 -4.004507 7 C px 315 3.646565 18 H s
215 3.403276 8 H s 112 3.286892 4 Si pz
Vector 70 Occ=0.000000D+00 E= 1.721620D-01
MO Center= 8.7D-01, 3.7D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 48.658154 4 Si s 138 -14.939519 5 C s
14 -12.662428 1 C s 196 -11.865825 7 C s
167 -11.583757 6 C s 112 10.683353 4 Si pz
111 -8.536065 4 Si py 140 7.318977 5 C py
44 -5.965175 2 C px 305 -5.427694 17 H s
Vector 71 Occ=0.000000D+00 E= 1.724869D-01
MO Center= 9.6D-01, -4.3D-01, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.582527 4 Si s 167 -10.635005 6 C s
196 -7.583616 7 C s 170 -6.922053 6 C pz
14 -6.302608 1 C s 295 5.659338 16 H s
315 -5.529705 18 H s 112 5.491988 4 Si pz
198 5.295196 7 C py 265 -4.874220 13 H s
Vector 72 Occ=0.000000D+00 E= 1.815890D-01
MO Center= 1.2D+00, 7.5D-01, -8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.254549 4 Si s 112 18.147685 4 Si pz
167 -15.328726 6 C s 111 -14.991539 4 Si py
138 -14.862194 5 C s 14 -13.092976 1 C s
196 10.899730 7 C s 44 -8.595051 2 C px
325 6.026108 19 H s 335 5.721810 20 H s
Vector 73 Occ=0.000000D+00 E= 1.837662D-01
MO Center= 4.4D-01, 2.8D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.678067 4 Si px 197 -4.982386 7 C px
106 -3.815313 4 Si px 139 -3.411545 5 C px
168 -3.411203 6 C px 44 -2.974531 2 C px
15 2.665389 1 C px 138 1.842330 5 C s
167 1.645105 6 C s 72 -1.587019 3 O s
Vector 74 Occ=0.000000D+00 E= 1.844460D-01
MO Center= 3.5D-01, -2.4D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.842464 17 H s 285 6.607041 15 H s
265 -4.399122 13 H s 168 4.173584 6 C px
139 -4.014193 5 C px 245 -3.783322 11 H s
295 3.758210 16 H s 138 -3.691461 5 C s
109 3.653646 4 Si s 45 -3.585042 2 C py
Vector 75 Occ=0.000000D+00 E= 1.869448D-01
MO Center= 3.2D-01, -7.5D-02, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 76.663699 4 Si s 138 -24.765720 5 C s
167 -24.771233 6 C s 43 -17.033025 2 C s
112 11.204114 4 Si pz 111 -9.090880 4 Si py
169 -8.369084 6 C py 141 7.802670 5 C pz
196 -6.128616 7 C s 295 -6.045231 16 H s
Vector 76 Occ=0.000000D+00 E= 1.920839D-01
MO Center= -2.3D-01, 5.4D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.854619 5 C s 167 -7.388600 6 C s
335 -5.593334 20 H s 325 5.340746 19 H s
245 2.919014 11 H s 255 -2.777735 12 H s
315 2.777237 18 H s 198 -2.710442 7 C py
275 -2.691969 14 H s 45 2.599602 2 C py
Vector 77 Occ=0.000000D+00 E= 1.973548D-01
MO Center= 6.8D-01, -6.4D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.320752 16 H s 265 6.119978 13 H s
111 -4.633531 4 Si py 245 4.616311 11 H s
255 -4.584992 12 H s 138 -3.703178 5 C s
112 -3.278383 4 Si pz 167 2.920025 6 C s
45 2.694320 2 C py 170 2.587020 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.035425D-01
MO Center= -8.8D-02, -9.8D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.029618 1 C s 109 -28.980125 4 Si s
112 -20.273206 4 Si pz 43 -19.734685 2 C s
167 18.660591 6 C s 138 18.198741 5 C s
111 16.492423 4 Si py 44 15.625353 2 C px
196 -13.492450 7 C s 15 7.441805 1 C px
Vector 79 Occ=0.000000D+00 E= 2.093339D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.434967 11 H s 255 -5.404741 12 H s
45 4.005299 2 C py 225 -3.658748 9 H s
235 3.673745 10 H s 46 3.234576 2 C pz
295 -2.705252 16 H s 265 2.661650 13 H s
16 -2.079835 1 C py 111 -1.883776 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.145367D-01
MO Center= 1.2D-01, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.782234 4 Si pz 109 24.327434 4 Si s
196 24.039065 7 C s 111 -23.708787 4 Si py
167 -14.784992 6 C s 44 -14.709410 2 C px
138 -14.599878 5 C s 14 -14.470376 1 C s
43 -8.921617 2 C s 265 -6.730083 13 H s
Vector 81 Occ=0.000000D+00 E= 2.254393D-01
MO Center= 5.7D-01, -4.0D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.907323 4 Si py 274 -2.779675 14 H s
314 2.756971 18 H s 275 -2.614362 14 H s
315 2.569217 18 H s 225 2.542855 9 H s
235 -2.537571 10 H s 112 2.414619 4 Si pz
140 2.419342 5 C py 170 2.327746 6 C pz
Vector 82 Occ=0.000000D+00 E= 2.387213D-01
MO Center= -1.5D-01, -2.0D-03, -1.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.942436 4 Si s 14 -24.798130 1 C s
43 22.275218 2 C s 15 -8.216615 1 C px
44 -8.107148 2 C px 196 -7.616619 7 C s
110 6.405381 4 Si px 72 -5.795521 3 O s
345 -4.829133 21 H s 112 -4.687152 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.432644D-01
MO Center= -1.0D+00, -4.9D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.720519 2 C s 14 -12.623467 1 C s
112 -7.908254 4 Si pz 109 -7.668313 4 Si s
111 7.401897 4 Si py 196 -6.705391 7 C s
167 5.260763 6 C s 110 4.807842 4 Si px
138 4.702430 5 C s 15 -3.741203 1 C px
Vector 84 Occ=0.000000D+00 E= 2.450752D-01
MO Center= 1.5D-01, -2.3D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.081486 4 Si s 43 -27.056501 2 C s
14 22.518255 1 C s 167 -13.388394 6 C s
138 -13.172253 5 C s 196 -8.155615 7 C s
110 7.810350 4 Si px 44 7.137331 2 C px
15 6.374697 1 C px 169 -5.698618 6 C py
Vector 85 Occ=0.000000D+00 E= 2.469215D-01
MO Center= -2.4D-01, 4.4D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.175241 4 Si py 112 10.632126 4 Si pz
138 -6.040782 5 C s 45 -5.090853 2 C py
167 4.823466 6 C s 275 -4.504732 14 H s
315 4.335235 18 H s 46 -4.055456 2 C pz
141 4.005865 5 C pz 325 -3.823131 19 H s
Vector 86 Occ=0.000000D+00 E= 2.723751D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 43.863738 4 Si s 14 -17.657056 1 C s
44 -15.383604 2 C px 167 -10.503819 6 C s
138 -10.387443 5 C s 112 5.345516 4 Si pz
72 5.206150 3 O s 15 -4.952173 1 C px
110 -4.371615 4 Si px 111 -4.355377 4 Si py
Vector 87 Occ=0.000000D+00 E= 2.946827D-01
MO Center= -2.3D+00, -3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.687683 1 C s 43 -21.412335 2 C s
109 16.215477 4 Si s 10 7.419804 1 C s
167 -7.155926 6 C s 138 -6.939657 5 C s
196 6.418649 7 C s 112 5.942935 4 Si pz
111 -4.805260 4 Si py 214 -4.389540 8 H s
Vector 88 Occ=0.000000D+00 E= 3.040668D-01
MO Center= -6.2D-01, -7.5D-02, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.635962 2 C s 109 -15.154186 4 Si s
14 -14.378842 1 C s 39 9.808186 2 C s
196 7.617531 7 C s 72 -4.201852 3 O s
75 -3.345458 3 O pz 245 -3.279143 11 H s
255 -3.283775 12 H s 244 -3.241418 11 H s
Vector 89 Occ=0.000000D+00 E= 3.141515D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.939336 5 C s 167 -26.711064 6 C s
169 -7.796766 6 C py 141 -7.124802 5 C pz
111 -5.540677 4 Si py 284 -4.632866 15 H s
112 -4.560036 4 Si pz 304 4.579447 17 H s
107 -4.298568 4 Si py 140 -3.974119 5 C py
Vector 90 Occ=0.000000D+00 E= 3.210225D-01
MO Center= 2.0D-01, 6.4D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.014923 4 Si s 196 -14.098841 7 C s
14 -12.985064 1 C s 44 -8.792924 2 C px
72 -5.201086 3 O s 167 -4.355856 6 C s
112 3.818829 4 Si pz 93 3.662526 4 Si s
111 -3.596102 4 Si py 324 3.391611 19 H s
Vector 91 Occ=0.000000D+00 E= 3.290109D-01
MO Center= -2.7D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 3.001752 11 H s 255 -2.881929 12 H s
45 2.859980 2 C py 74 -2.799749 3 O py
138 -2.797963 5 C s 108 2.615228 4 Si pz
107 2.440807 4 Si py 75 -2.228398 3 O pz
46 2.155685 2 C pz 112 2.092366 4 Si pz
Vector 92 Occ=0.000000D+00 E= 3.328307D-01
MO Center= 1.1D+00, 6.8D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.783383 7 C s 138 -25.083735 5 C s
167 -25.092601 6 C s 14 -21.902692 1 C s
112 19.052179 4 Si pz 109 17.860021 4 Si s
111 -15.604664 4 Si py 44 -10.582603 2 C px
199 9.789891 7 C pz 198 -7.812924 7 C py
Vector 93 Occ=0.000000D+00 E= 3.516085D-01
MO Center= -5.8D-01, 4.1D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.073823 2 C s 196 -15.887487 7 C s
14 7.192436 1 C s 112 -7.045643 4 Si pz
109 -6.763742 4 Si s 111 5.691104 4 Si py
44 5.042487 2 C px 73 3.870752 3 O px
192 -3.816230 7 C s 110 3.529851 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.591105D-01
MO Center= 4.1D-01, -1.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.251055 5 C s 167 13.124400 6 C s
14 -9.695307 1 C s 93 -9.714237 4 Si s
109 -9.739185 4 Si s 196 7.359628 7 C s
43 4.546832 2 C s 44 -4.497142 2 C px
192 3.768527 7 C s 274 -3.746279 14 H s
Vector 95 Occ=0.000000D+00 E= 3.646916D-01
MO Center= 7.5D-01, 3.4D-03, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.684262 6 C s 138 13.196998 5 C s
111 -3.767887 4 Si py 112 -3.066185 4 Si pz
325 3.035731 19 H s 335 -3.047800 20 H s
107 2.847147 4 Si py 294 2.696656 16 H s
265 -2.678161 13 H s 295 2.684682 16 H s
Vector 96 Occ=0.000000D+00 E= 3.752781D-01
MO Center= 9.4D-01, -1.2D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.034174 4 Si s 138 -19.091199 5 C s
167 -18.692269 6 C s 43 -15.247110 2 C s
14 -10.995783 1 C s 112 10.615956 4 Si pz
72 8.907508 3 O s 111 -8.634020 4 Si py
44 -8.323615 2 C px 106 7.264560 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.851979D-01
MO Center= -1.2D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.297733 2 C s 109 -12.860465 4 Si s
72 -6.324877 3 O s 14 -4.963658 1 C s
196 3.678022 7 C s 108 -3.260128 4 Si pz
112 -2.867655 4 Si pz 106 2.848411 4 Si px
107 2.802202 4 Si py 111 2.501809 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.969280D-01
MO Center= 1.5D-02, -4.5D-02, 5.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.720891 5 C s 167 -7.341203 6 C s
107 -3.824919 4 Si py 45 -3.492648 2 C py
108 -3.175135 4 Si pz 111 -3.000951 4 Si py
46 -2.807678 2 C pz 169 -2.654507 6 C py
112 -2.565753 4 Si pz 74 2.441372 3 O py
Vector 99 Occ=0.000000D+00 E= 4.068055D-01
MO Center= -9.1D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.670097 7 C s 167 13.523950 6 C s
138 13.454863 5 C s 109 -9.034406 4 Si s
112 -5.527498 4 Si pz 73 -5.496637 3 O px
110 -4.770204 4 Si px 111 4.485558 4 Si py
43 -3.578777 2 C s 344 3.402328 21 H s
Vector 100 Occ=0.000000D+00 E= 4.314623D-01
MO Center= -6.5D-01, -3.4D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.868750 2 C s 14 20.243579 1 C s
93 -13.699586 4 Si s 72 9.896328 3 O s
110 -7.716995 4 Si px 109 -7.087142 4 Si s
196 6.607361 7 C s 10 6.019892 1 C s
106 5.565884 4 Si px 44 5.021456 2 C px
Vector 101 Occ=0.000000D+00 E= 4.408312D-01
MO Center= 9.6D-01, 1.8D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 22.014032 4 Si s 109 18.352329 4 Si s
72 -10.858613 3 O s 43 -8.706092 2 C s
14 8.229130 1 C s 110 7.738455 4 Si px
106 -7.049585 4 Si px 73 -6.199036 3 O px
167 -4.371890 6 C s 138 -4.343869 5 C s
Vector 102 Occ=0.000000D+00 E= 4.465283D-01
MO Center= -1.4D+00, -3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.213451 6 C s 138 6.006697 5 C s
134 -4.670287 5 C s 163 4.590299 6 C s
107 2.711910 4 Si py 295 2.651477 16 H s
265 -2.604748 13 H s 111 -2.588423 4 Si py
255 2.518723 12 H s 245 -2.483199 11 H s
Vector 103 Occ=0.000000D+00 E= 4.514409D-01
MO Center= -1.1D+00, 9.6D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.696289 7 C s 43 -12.801699 2 C s
109 11.978816 4 Si s 112 9.836833 4 Si pz
167 -8.286725 6 C s 111 -8.175649 4 Si py
138 -8.158965 5 C s 39 -6.636816 2 C s
72 6.375835 3 O s 14 5.502425 1 C s
Vector 104 Occ=0.000000D+00 E= 4.663009D-01
MO Center= 1.5D-01, 7.8D-02, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.609794 4 Si py 134 4.436286 5 C s
163 -4.384346 6 C s 112 3.996691 4 Si pz
245 -3.616872 11 H s 255 3.609062 12 H s
45 -3.383629 2 C py 138 -3.150508 5 C s
167 2.975013 6 C s 46 -2.679603 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.027589D-01
MO Center= -3.8D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.759204 4 Si py 112 2.611722 4 Si pz
325 -1.883737 19 H s 335 1.854301 20 H s
305 1.797239 17 H s 285 -1.740651 15 H s
244 -1.698722 11 H s 254 1.701551 12 H s
168 -1.665801 6 C px 139 1.643573 5 C px
Vector 106 Occ=0.000000D+00 E= 5.058297D-01
MO Center= 1.3D+00, 2.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.254178 1 C s 109 -9.121511 4 Si s
196 -8.765208 7 C s 43 -8.286286 2 C s
138 7.387516 5 C s 167 7.268806 6 C s
112 -6.035399 4 Si pz 44 5.794273 2 C px
111 5.103332 4 Si py 108 -3.022930 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.134544D-01
MO Center= 4.4D-01, 3.2D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.341194 2 C s 10 -3.752325 1 C s
109 3.073229 4 Si s 43 3.002702 2 C s
14 -2.777392 1 C s 197 2.610584 7 C px
335 2.451997 20 H s 72 -2.416331 3 O s
315 -2.274830 18 H s 112 2.251050 4 Si pz
Vector 108 Occ=0.000000D+00 E= 5.150279D-01
MO Center= 1.4D+00, 1.8D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.226000 6 C pz 140 3.102641 5 C py
198 -2.757242 7 C py 295 -2.475038 16 H s
167 -2.381117 6 C s 265 2.386589 13 H s
324 2.321867 19 H s 274 -2.260566 14 H s
314 2.181926 18 H s 334 -2.181884 20 H s
Vector 109 Occ=0.000000D+00 E= 5.161444D-01
MO Center= 2.3D-01, -3.2D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.280541 4 Si s 10 10.988771 1 C s
192 -8.277101 7 C s 72 -7.886925 3 O s
138 7.136179 5 C s 167 6.813996 6 C s
39 -5.363975 2 C s 14 4.887009 1 C s
196 -4.851092 7 C s 163 -4.075900 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234649D-01
MO Center= 8.4D-01, 3.4D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.062045 4 Si s 138 -9.231327 5 C s
111 -8.945447 4 Si py 14 -8.798352 1 C s
112 8.064993 4 Si pz 163 6.233066 6 C s
107 5.417857 4 Si py 93 -4.471804 4 Si s
44 -4.071647 2 C px 134 3.228351 5 C s
Vector 111 Occ=0.000000D+00 E= 5.235593D-01
MO Center= 1.0D+00, -6.3D-03, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.530403 6 C s 112 -7.710809 4 Si pz
109 -6.863588 4 Si s 108 5.705760 4 Si pz
14 5.531635 1 C s 134 -5.536920 5 C s
138 -4.933436 5 C s 265 3.095103 13 H s
137 2.951890 5 C pz 107 2.920626 4 Si py
Vector 112 Occ=0.000000D+00 E= 5.337055D-01
MO Center= 3.8D-01, -2.5D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.666193 6 C s 134 7.536909 5 C s
138 4.073271 5 C s 167 -3.937279 6 C s
305 3.893366 17 H s 285 -3.786180 15 H s
107 -2.991161 4 Si py 168 -2.778017 6 C px
139 2.714603 5 C px 111 2.658101 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.399509D-01
MO Center= -1.4D+00, -1.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.852602 1 C s 43 -12.954167 2 C s
109 -11.940296 4 Si s 10 6.733640 1 C s
44 6.619433 2 C px 72 5.608443 3 O s
112 -4.697420 4 Si pz 93 -4.258272 4 Si s
111 3.788588 4 Si py 134 -3.461130 5 C s
Vector 114 Occ=0.000000D+00 E= 5.461290D-01
MO Center= 3.8D-01, -1.3D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.887402 6 C s 138 3.647010 5 C s
111 -2.611969 4 Si py 134 -2.393484 5 C s
163 2.391128 6 C s 314 -2.327282 18 H s
274 2.314278 14 H s 325 1.924809 19 H s
335 -1.891743 20 H s 45 1.878184 2 C py
Vector 115 Occ=0.000000D+00 E= 5.535836D-01
MO Center= -1.2D+00, -4.5D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.529803 4 Si s 14 -8.901382 1 C s
39 -7.354347 2 C s 192 -7.020337 7 C s
112 6.916459 4 Si pz 93 5.913159 4 Si s
111 -5.543745 4 Si py 196 5.476007 7 C s
138 -4.957313 5 C s 44 -4.886960 2 C px
Vector 116 Occ=0.000000D+00 E= 5.619221D-01
MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.369811 4 Si s 192 -9.065725 7 C s
10 6.990356 1 C s 39 -6.788911 2 C s
14 -3.903463 1 C s 163 -3.298539 6 C s
134 -3.208646 5 C s 112 3.129874 4 Si pz
167 -2.858552 6 C s 188 2.858778 7 C s
Vector 117 Occ=0.000000D+00 E= 5.666956D-01
MO Center= 6.9D-01, 7.3D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.119955 4 Si s 167 -8.972576 6 C s
138 -8.867717 5 C s 93 6.828918 4 Si s
39 -6.413091 2 C s 192 6.436335 7 C s
14 -6.105362 1 C s 44 -4.479452 2 C px
15 -2.934904 1 C px 73 -2.833429 3 O px
Vector 118 Occ=0.000000D+00 E= 5.703266D-01
MO Center= -7.5D-01, -5.1D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.512359 4 Si s 196 -9.577247 7 C s
192 7.490301 7 C s 93 -7.152882 4 Si s
134 7.079792 5 C s 163 6.088673 6 C s
112 -5.472205 4 Si pz 14 5.155583 1 C s
111 5.081944 4 Si py 39 -4.231898 2 C s
Vector 119 Occ=0.000000D+00 E= 5.712588D-01
MO Center= 1.7D-01, -6.3D-03, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.327700 4 Si s 163 4.205711 6 C s
315 -3.188197 18 H s 275 2.946956 14 H s
112 -2.618307 4 Si pz 325 -2.354435 19 H s
255 -2.332343 12 H s 198 2.278982 7 C py
46 1.905461 2 C pz 196 -1.839204 7 C s
Vector 120 Occ=0.000000D+00 E= 5.727874D-01
MO Center= -4.3D-01, -1.1D-02, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.335589 10 H s 225 2.319611 9 H s
295 2.311495 16 H s 265 -2.296835 13 H s
109 1.677161 4 Si s 12 -1.592847 1 C py
170 -1.507226 6 C pz 166 1.479804 6 C pz
136 1.395886 5 C py 315 -1.370078 18 H s
Vector 121 Occ=0.000000D+00 E= 5.821140D-01
MO Center= -8.9D-01, -3.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.541499 4 Si s 163 6.633126 6 C s
138 -5.933988 5 C s 93 -5.791859 4 Si s
111 -5.802573 4 Si py 192 5.038271 7 C s
10 3.736692 1 C s 43 -3.456652 2 C s
295 -3.047064 16 H s 169 -2.867214 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828337D-01
MO Center= -8.6D-02, 2.3D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.609448 4 Si s 93 -11.860234 4 Si s
192 10.178126 7 C s 134 10.098899 5 C s
167 -9.412296 6 C s 112 7.831737 4 Si pz
138 -7.839378 5 C s 163 7.801697 6 C s
10 7.234072 1 C s 43 -6.948380 2 C s
Vector 123 Occ=0.000000D+00 E= 5.872531D-01
MO Center= -1.7D-01, -3.8D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.833126 1 C s 43 -9.315152 2 C s
163 7.222272 6 C s 134 7.088886 5 C s
196 -7.023225 7 C s 44 6.249171 2 C px
10 4.775851 1 C s 192 -3.982192 7 C s
93 -3.253068 4 Si s 39 -2.829120 2 C s
Vector 124 Occ=0.000000D+00 E= 5.939275D-01
MO Center= 4.3D-01, -1.8D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.407022 6 C s 138 5.179074 5 C s
163 -3.576775 6 C s 134 3.544168 5 C s
244 2.729471 11 H s 254 -2.692882 12 H s
304 2.688402 17 H s 284 -2.567163 15 H s
295 2.517905 16 H s 265 -2.476794 13 H s
Vector 125 Occ=0.000000D+00 E= 6.030842D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.087949 2 C s 14 14.447569 1 C s
109 11.522555 4 Si s 196 -9.282858 7 C s
134 8.564892 5 C s 93 -8.399383 4 Si s
163 8.439786 6 C s 44 7.533713 2 C px
110 4.331322 4 Si px 112 -3.964524 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.160542D-01
MO Center= 7.4D-01, -4.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.672199 5 C s 163 -8.701357 6 C s
138 7.584473 5 C s 167 -6.958424 6 C s
284 -3.392206 15 H s 304 3.406703 17 H s
107 -3.282814 4 Si py 130 -2.933535 5 C s
108 -2.839443 4 Si pz 159 2.627522 6 C s
Vector 127 Occ=0.000000D+00 E= 6.178201D-01
MO Center= 4.5D-01, 3.2D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.495735 2 C s 163 -7.028710 6 C s
192 6.858864 7 C s 14 -6.410523 1 C s
196 6.061982 7 C s 39 5.880871 2 C s
134 -5.259775 5 C s 167 -5.267852 6 C s
109 -4.048156 4 Si s 138 -3.814738 5 C s
Vector 128 Occ=0.000000D+00 E= 6.266423D-01
MO Center= -6.3D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.382815 4 Si s 93 -12.058892 4 Si s
196 -10.686832 7 C s 72 7.673875 3 O s
39 -4.700041 2 C s 43 -4.003165 2 C s
73 3.685444 3 O px 163 3.615379 6 C s
134 3.498924 5 C s 199 -3.052412 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.505459D-01
MO Center= -2.2D-01, -3.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.016415 4 Si s 43 -23.506646 2 C s
167 -19.634753 6 C s 39 -18.661882 2 C s
138 -14.809821 5 C s 72 14.388163 3 O s
93 -13.173947 4 Si s 192 10.107124 7 C s
14 10.055617 1 C s 112 9.835465 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.516839D-01
MO Center= 4.3D-01, 7.7D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.839964 5 C s 167 -8.615250 6 C s
163 -7.178796 6 C s 109 -6.730909 4 Si s
134 6.669008 5 C s 274 -3.870074 14 H s
43 3.768464 2 C s 141 -3.487047 5 C pz
39 3.276352 2 C s 93 3.169970 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.573412D-01
MO Center= -4.0D-01, -7.3D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.265236 2 C s 196 -13.569147 7 C s
109 -11.889504 4 Si s 93 -11.770413 4 Si s
39 10.972139 2 C s 10 9.288538 1 C s
138 8.747228 5 C s 167 7.276636 6 C s
112 -7.225763 4 Si pz 134 6.096403 5 C s
Vector 132 Occ=0.000000D+00 E= 6.704703D-01
MO Center= -8.6D-01, -1.6D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.444252 4 Si s 14 -9.172553 1 C s
138 -5.407980 5 C s 167 -5.334749 6 C s
196 -3.596725 7 C s 93 -2.773341 4 Si s
224 2.467488 9 H s 234 2.471183 10 H s
108 -2.179918 4 Si pz 163 2.092361 6 C s
Vector 133 Occ=0.000000D+00 E= 6.858252D-01
MO Center= 9.3D-01, 1.0D-01, -8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.297734 5 C s 167 -8.683075 6 C s
134 3.475923 5 C s 163 -3.472079 6 C s
264 -2.852154 13 H s 141 -2.831408 5 C pz
169 -2.832840 6 C py 294 2.736075 16 H s
335 -2.146094 20 H s 325 2.131572 19 H s
Vector 134 Occ=0.000000D+00 E= 7.043348D-01
MO Center= 8.2D-01, 3.8D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.460571 4 Si s 14 -14.790624 1 C s
167 -10.098277 6 C s 196 10.117931 7 C s
138 -10.028180 5 C s 112 8.226125 4 Si pz
44 -8.163875 2 C px 111 -6.703972 4 Si py
108 4.937060 4 Si pz 10 -4.576264 1 C s
Vector 135 Occ=0.000000D+00 E= 7.062685D-01
MO Center= 1.2D+00, -7.5D-03, 2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.455373 6 C s 107 -2.288182 4 Si py
111 2.154007 4 Si py 108 -2.125190 4 Si pz
138 -1.955757 5 C s 164 1.598135 6 C px
135 -1.533160 5 C px 112 1.428214 4 Si pz
109 -1.341609 4 Si s 136 1.072683 5 C py
Vector 136 Occ=0.000000D+00 E= 7.144914D-01
MO Center= 9.7D-01, 2.4D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.352964 4 Si s 196 -14.965868 7 C s
138 -11.714253 5 C s 167 -11.598455 6 C s
43 5.286456 2 C s 334 3.939424 20 H s
324 3.893280 19 H s 93 -3.812391 4 Si s
110 3.574612 4 Si px 274 3.519625 14 H s
Vector 137 Occ=0.000000D+00 E= 7.334120D-01
MO Center= -1.6D+00, -4.2D-01, 4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.447665 2 C s 39 -17.321797 2 C s
14 -16.302217 1 C s 10 11.641469 1 C s
109 -4.709996 4 Si s 72 4.492946 3 O s
196 4.360561 7 C s 35 4.181339 2 C s
15 -3.865649 1 C px 40 3.700477 2 C px
Vector 138 Occ=0.000000D+00 E= 7.489009D-01
MO Center= -9.1D-03, 2.4D-01, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.626944 2 C s 109 -10.185926 4 Si s
196 -9.766868 7 C s 14 -8.024908 1 C s
112 -8.059402 4 Si pz 111 6.671681 4 Si py
138 6.632752 5 C s 167 6.575217 6 C s
192 4.051503 7 C s 110 3.621846 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.654457D-01
MO Center= 5.0D-01, -3.1D-01, 3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.194787 6 C s 138 9.038368 5 C s
163 4.866945 6 C s 134 -4.821386 5 C s
284 -2.010619 15 H s 304 2.002935 17 H s
159 -1.917342 6 C s 130 1.906327 5 C s
314 1.593647 18 H s 274 -1.551889 14 H s
Vector 140 Occ=0.000000D+00 E= 7.763241D-01
MO Center= 6.8D-01, 2.6D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.388631 7 C s 72 -12.053427 3 O s
93 11.295876 4 Si s 109 -9.197557 4 Si s
10 -8.655194 1 C s 39 7.813012 2 C s
106 -6.297426 4 Si px 138 -5.812289 5 C s
110 5.012385 4 Si px 43 4.903493 2 C s
Vector 141 Occ=0.000000D+00 E= 7.776861D-01
MO Center= 7.5D-01, -2.0D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.673553 6 C s 138 7.914729 5 C s
111 -3.642948 4 Si py 112 -2.716478 4 Si pz
107 1.753044 4 Si py 314 1.735525 18 H s
304 1.558636 17 H s 294 1.538253 16 H s
274 -1.529678 14 H s 264 -1.448608 13 H s
Vector 142 Occ=0.000000D+00 E= 8.154276D-01
MO Center= -4.5D-01, 9.1D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.016715 4 Si s 167 11.043901 6 C s
196 -10.166522 7 C s 14 10.071882 1 C s
73 -9.717316 3 O px 138 9.760552 5 C s
72 -8.191331 3 O s 109 -8.140965 4 Si s
43 -7.496627 2 C s 10 -7.455178 1 C s
Vector 143 Occ=0.000000D+00 E= 8.205490D-01
MO Center= -1.2D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.057691 5 C s 167 -7.396694 6 C s
112 -2.381006 4 Si pz 264 -2.146267 13 H s
111 -2.075559 4 Si py 294 1.932862 16 H s
284 -1.672541 15 H s 304 1.614625 17 H s
141 -1.524799 5 C pz 41 -1.390692 2 C py
Vector 144 Occ=0.000000D+00 E= 8.569858D-01
MO Center= 4.8D-01, 2.5D-02, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 22.929362 2 C s 43 14.114436 2 C s
72 -11.250582 3 O s 14 -10.142974 1 C s
35 -6.078923 2 C s 10 -5.354673 1 C s
75 -4.656336 3 O pz 74 3.971606 3 O py
53 -3.273043 2 C dxx 56 -3.098339 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.586303D-01
MO Center= -9.8D-01, 5.5D-02, 6.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.383639 2 C s 43 3.071885 2 C s
107 2.373568 4 Si py 72 -2.222531 3 O s
14 -2.204733 1 C s 108 1.935185 4 Si pz
138 -1.759008 5 C s 167 1.679807 6 C s
75 -1.334391 3 O pz 35 -1.181973 2 C s
Vector 146 Occ=0.000000D+00 E= 8.669191D-01
MO Center= 6.8D-01, 5.6D-02, 6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.724340 6 C s 138 3.926743 5 C s
196 -3.926903 7 C s 10 -3.576024 1 C s
43 -3.371148 2 C s 112 -3.311070 4 Si pz
39 2.946740 2 C s 111 2.958573 4 Si py
108 2.549370 4 Si pz 109 -2.452703 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.697682D-01
MO Center= 5.9D-01, 9.2D-01, -1.3D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.587557 5 C s 112 -1.559908 4 Si pz
196 -1.297424 7 C s 108 0.981907 4 Si pz
39 0.972377 2 C s 109 -0.900122 4 Si s
10 -0.862194 1 C s 274 -0.641135 14 H s
141 -0.634299 5 C pz 329 0.627630 19 H px
Vector 148 Occ=0.000000D+00 E= 8.961628D-01
MO Center= 9.1D-01, -1.8D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.450158 5 C s 167 -2.304854 6 C s
111 -1.394195 4 Si py 112 -1.387915 4 Si pz
244 0.892575 11 H s 45 0.872471 2 C py
245 0.768354 11 H s 254 -0.725189 12 H s
141 -0.706525 5 C pz 335 -0.703361 20 H s
Vector 149 Occ=0.000000D+00 E= 9.005157D-01
MO Center= 4.2D-01, 9.8D-02, 3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.503600 2 C s 72 -4.568545 3 O s
106 -3.279957 4 Si px 14 -3.225698 1 C s
196 -3.177140 7 C s 109 2.561216 4 Si s
112 -1.983147 4 Si pz 75 -1.934149 3 O pz
111 1.909353 4 Si py 110 1.892301 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.235619D-01
MO Center= -5.7D-01, 4.7D-02, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.974392 4 Si py 108 3.376338 4 Si pz
134 -2.589201 5 C s 163 2.520458 6 C s
74 -1.607543 3 O py 45 1.419224 2 C py
75 -1.341524 3 O pz 138 -1.288851 5 C s
194 -1.249750 7 C py 167 1.225955 6 C s
Vector 151 Occ=0.000000D+00 E= 9.382770D-01
MO Center= 5.6D-01, -2.7D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.898293 2 C s 72 -9.804673 3 O s
109 -9.785476 4 Si s 93 7.948686 4 Si s
196 -6.552030 7 C s 138 5.528878 5 C s
167 5.550811 6 C s 192 -4.300730 7 C s
108 -3.858782 4 Si pz 44 3.681721 2 C px
Vector 152 Occ=0.000000D+00 E= 9.551952D-01
MO Center= -1.4D+00, -4.3D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.333265 2 C s 43 5.109972 2 C s
109 4.918886 4 Si s 93 4.795793 4 Si s
138 -4.584618 5 C s 14 -4.476808 1 C s
167 -4.465652 6 C s 72 -3.623759 3 O s
10 -3.374178 1 C s 73 3.330244 3 O px
Vector 153 Occ=0.000000D+00 E= 1.023957D+00
MO Center= -8.3D-01, -6.4D-02, 6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.653848 4 Si s 43 -10.248445 2 C s
93 6.561157 4 Si s 72 4.877936 3 O s
39 -4.738896 2 C s 167 -3.966264 6 C s
138 -3.936491 5 C s 196 -3.721482 7 C s
68 -3.445974 3 O s 44 -2.725404 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028200D+00
MO Center= -1.6D+00, -4.1D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.676506 5 C s 163 -2.582038 6 C s
45 1.534433 2 C py 167 1.506730 6 C s
138 -1.385389 5 C s 223 1.380854 9 H s
233 -1.374701 10 H s 46 1.227078 2 C pz
12 1.098784 1 C py 243 -1.081192 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047939D+00
MO Center= -8.8D-01, -4.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.121946 6 C s 134 4.001595 5 C s
41 -3.007022 2 C py 107 -2.866508 4 Si py
42 -2.406284 2 C pz 108 -2.214029 4 Si pz
254 1.561888 12 H s 244 -1.531829 11 H s
74 1.436336 3 O py 12 1.270050 1 C py
Vector 156 Occ=0.000000D+00 E= 1.058094D+00
MO Center= 2.6D-01, -7.6D-03, 9.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.682323 2 C s 72 -5.431011 3 O s
192 -5.360696 7 C s 43 4.132037 2 C s
109 -3.590754 4 Si s 134 3.304786 5 C s
163 3.286744 6 C s 108 -2.952477 4 Si pz
107 2.335297 4 Si py 106 -1.992459 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078169D+00
MO Center= 5.5D-01, -8.0D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.143236 5 C s 167 -2.995091 6 C s
107 -2.621703 4 Si py 163 -2.623677 6 C s
134 2.439926 5 C s 108 -2.160960 4 Si pz
273 -1.396265 14 H s 313 1.368128 18 H s
140 -1.348272 5 C py 12 -1.322116 1 C py
Vector 158 Occ=0.000000D+00 E= 1.088496D+00
MO Center= -1.0D+00, -7.7D-02, 9.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.428744 4 Si s 93 4.843005 4 Si s
39 4.770065 2 C s 196 -3.706066 7 C s
68 -3.605640 3 O s 192 3.328751 7 C s
108 3.103920 4 Si pz 110 2.783971 4 Si px
107 -2.530934 4 Si py 75 -2.032474 3 O pz
Vector 159 Occ=0.000000D+00 E= 1.099262D+00
MO Center= 7.0D-01, 1.6D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.882288 6 C pz 136 1.839706 5 C py
167 1.844518 6 C s 194 -1.701354 7 C py
138 -1.687439 5 C s 323 1.673743 19 H s
333 -1.629412 20 H s 325 -1.609506 19 H s
335 1.593134 20 H s 198 1.560856 7 C py
Vector 160 Occ=0.000000D+00 E= 1.103076D+00
MO Center= -2.1D-01, -1.8D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.120831 4 Si s 93 5.903866 4 Si s
196 -3.826635 7 C s 72 3.372231 3 O s
167 -3.099257 6 C s 138 -3.070505 5 C s
106 2.852768 4 Si px 122 -2.355157 4 Si dyy
124 -2.280909 4 Si dzz 119 -2.100377 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.106131D+00
MO Center= 6.6D-01, -1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.744187 1 C s 43 -7.371760 2 C s
109 5.867219 4 Si s 68 -3.546624 3 O s
44 2.994814 2 C px 72 2.462481 3 O s
138 -2.336191 5 C s 108 -2.212352 4 Si pz
15 2.192129 1 C px 167 -2.151088 6 C s
Vector 162 Occ=0.000000D+00 E= 1.113309D+00
MO Center= -3.9D-01, 1.4D-01, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.983277 4 Si s 72 -5.035749 3 O s
110 4.484155 4 Si px 93 4.138974 4 Si s
196 -3.815001 7 C s 39 3.525375 2 C s
106 -2.907502 4 Si px 43 2.660268 2 C s
10 -2.530788 1 C s 134 2.050127 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119536D+00
MO Center= 1.1D+00, 6.4D-01, -7.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.018813 5 C s 163 -1.998941 6 C s
194 -1.524156 7 C py 195 -1.258975 7 C pz
130 -0.958145 5 C s 159 0.953667 6 C s
153 -0.807131 5 C dzz 182 0.791413 6 C dzz
111 -0.777731 4 Si py 167 0.768441 6 C s
Vector 164 Occ=0.000000D+00 E= 1.135132D+00
MO Center= -4.5D-02, 1.6D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.522165 4 Si s 93 6.148190 4 Si s
106 -3.409409 4 Si px 72 -3.213624 3 O s
138 -2.901539 5 C s 167 -2.841865 6 C s
134 2.739608 5 C s 163 2.669603 6 C s
110 2.561310 4 Si px 43 -2.481007 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142225D+00
MO Center= -4.1D-01, -3.3D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -1.787148 5 C px 164 1.793215 6 C px
12 1.629251 1 C py 45 1.546043 2 C py
13 1.361661 1 C pz 46 1.257108 2 C pz
305 1.261126 17 H s 285 -1.209783 15 H s
168 -1.138356 6 C px 139 1.099939 5 C px
Vector 166 Occ=0.000000D+00 E= 1.149948D+00
MO Center= -4.9D-02, -2.0D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.155146 2 C s 72 -7.379941 3 O s
109 -5.696335 4 Si s 43 5.201684 2 C s
192 -4.630473 7 C s 35 -3.922604 2 C s
167 3.922795 6 C s 196 -3.902423 7 C s
138 3.854160 5 C s 40 3.325433 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162554D+00
MO Center= -1.4D+00, -5.1D-01, 5.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.393617 1 C py 138 1.943215 5 C s
13 1.928155 1 C pz 167 -1.873487 6 C s
104 1.355084 4 Si py 223 1.252756 9 H s
233 -1.255782 10 H s 54 1.218953 2 C dxy
107 -1.151824 4 Si py 105 1.131953 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.165769D+00
MO Center= 1.1D+00, 3.3D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.813859 5 C s 163 -1.585160 6 C s
138 1.286904 5 C s 324 1.181432 19 H s
334 -1.167699 20 H s 107 -1.106598 4 Si py
167 -1.084947 6 C s 41 1.022938 2 C py
137 -1.009466 5 C pz 108 -1.003608 4 Si pz
Vector 169 Occ=0.000000D+00 E= 1.169160D+00
MO Center= 1.8D-02, 1.5D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.572218 4 Si s 109 4.193244 4 Si s
43 3.282017 2 C s 68 3.265023 3 O s
10 2.896453 1 C s 72 -2.447588 3 O s
39 -1.872312 2 C s 112 -1.777457 4 Si pz
92 -1.659708 4 Si s 122 -1.514238 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.178310D+00
MO Center= -3.8D-01, -1.1D-02, 2.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.325305 4 Si s 109 13.106549 4 Si s
72 -11.418675 3 O s 14 -10.965327 1 C s
43 6.445743 2 C s 68 5.888872 3 O s
73 -5.779576 3 O px 44 -4.887315 2 C px
106 -4.489548 4 Si px 92 -3.975492 4 Si s
Vector 171 Occ=0.000000D+00 E= 1.190147D+00
MO Center= 9.1D-01, -2.9D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.406691 5 C s 163 -5.347616 6 C s
111 2.897405 4 Si py 165 -2.636876 6 C py
137 -2.614568 5 C pz 112 2.436111 4 Si pz
104 -2.184349 4 Si py 105 -1.867251 4 Si pz
107 -1.705138 4 Si py 141 1.638270 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200804D+00
MO Center= 3.1D-01, 2.1D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.721000 3 O s 39 8.419782 2 C s
93 7.740330 4 Si s 196 -3.966259 7 C s
14 3.894439 1 C s 112 -3.838604 4 Si pz
43 3.550162 2 C s 111 3.150775 4 Si py
35 -2.630157 2 C s 44 2.517395 2 C px
Vector 173 Occ=0.000000D+00 E= 1.211107D+00
MO Center= 8.7D-01, -2.4D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.754312 6 C s 138 -2.406136 5 C s
314 -1.289506 18 H s 274 1.267443 14 H s
168 -1.175052 6 C px 45 1.121314 2 C py
163 -1.096311 6 C s 139 1.068784 5 C px
178 -1.046812 6 C dxy 150 -0.980446 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.214604D+00
MO Center= 8.4D-01, 7.9D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.665483 4 Si s 72 -6.631275 3 O s
106 -4.587364 4 Si px 73 -3.853361 3 O px
109 3.067760 4 Si s 110 2.762695 4 Si px
112 -2.487536 4 Si pz 192 2.314670 7 C s
111 2.253263 4 Si py 124 -1.980309 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229427D+00
MO Center= 2.3D-01, -1.6D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.351989 5 C s 163 -3.308469 6 C s
107 -2.383031 4 Si py 108 -1.725848 4 Si pz
164 -1.181296 6 C px 177 1.144310 6 C dxx
148 -1.122735 5 C dxx 120 -1.058552 4 Si dxy
135 1.037414 5 C px 74 1.015098 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237035D+00
MO Center= 7.0D-01, -1.7D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.245046 4 Si s 93 5.554843 4 Si s
72 -5.468081 3 O s 14 -5.347315 1 C s
39 5.208540 2 C s 43 4.758910 2 C s
10 -3.035314 1 C s 112 2.436981 4 Si pz
138 -2.326776 5 C s 167 -2.273911 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248557D+00
MO Center= -1.3D+00, -4.6D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.247900 1 C s 10 7.425860 1 C s
43 -7.382341 2 C s 68 6.717804 3 O s
39 -5.134865 2 C s 192 3.551780 7 C s
11 2.604990 1 C px 109 2.393561 4 Si s
44 2.266520 2 C px 42 2.116225 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265479D+00
MO Center= -2.9D-01, -5.4D-02, 5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.111116 4 Si py 134 2.725799 5 C s
163 -2.602319 6 C s 112 2.388248 4 Si pz
275 -1.272483 14 H s 315 1.253188 18 H s
70 1.217663 3 O py 107 -1.188835 4 Si py
108 -1.154337 4 Si pz 71 1.064126 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.267061D+00
MO Center= -3.3D-01, 2.1D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.520968 2 C s 14 -8.447323 1 C s
39 4.806588 2 C s 44 -4.129439 2 C px
167 -3.228894 6 C s 138 -3.211705 5 C s
72 -2.704308 3 O s 196 2.630046 7 C s
73 2.484058 3 O px 192 2.200978 7 C s
Vector 180 Occ=0.000000D+00 E= 1.295144D+00
MO Center= -2.4D-01, -1.3D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.022286 2 C s 196 -6.462761 7 C s
39 5.391165 2 C s 10 -5.296658 1 C s
72 -5.181987 3 O s 109 -4.438182 4 Si s
14 -4.180982 1 C s 134 3.399009 5 C s
163 3.168013 6 C s 11 -2.697794 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304446D+00
MO Center= -2.1D-01, -3.3D-01, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.473594 6 C s 134 6.360103 5 C s
104 -3.626233 4 Si py 165 -3.642810 6 C py
137 -3.387004 5 C pz 105 -3.061484 4 Si pz
255 2.874417 12 H s 245 -2.810937 11 H s
265 -2.346492 13 H s 111 2.316994 4 Si py
Vector 182 Occ=0.000000D+00 E= 1.316128D+00
MO Center= 9.3D-01, 7.1D-01, -8.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.800044 7 C s 163 -7.325751 6 C s
134 -6.983451 5 C s 112 -5.354462 4 Si pz
72 5.202273 3 O s 195 5.020364 7 C pz
105 4.982743 4 Si pz 111 4.415660 4 Si py
123 4.247225 4 Si dyz 104 -4.173642 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335911D+00
MO Center= -8.6D-03, -1.8D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.654885 5 C s 163 -4.419825 6 C s
165 -2.173873 6 C py 104 -2.116922 4 Si py
137 -2.097421 5 C pz 105 -1.794978 4 Si pz
178 1.510087 6 C dxy 150 1.477164 5 C dxz
130 -1.310489 5 C s 138 1.278461 5 C s
Vector 184 Occ=0.000000D+00 E= 1.348780D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.662969 4 Si s 10 -6.219292 1 C s
109 4.892233 4 Si s 14 -4.576376 1 C s
167 -4.161387 6 C s 138 -4.091861 5 C s
11 -3.943513 1 C px 72 -3.069886 3 O s
73 -3.057385 3 O px 43 2.900223 2 C s
Vector 185 Occ=0.000000D+00 E= 1.366739D+00
MO Center= -1.1D+00, -1.2D-01, 9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.065547 1 C s 109 6.661659 4 Si s
93 5.246079 4 Si s 39 -5.083759 2 C s
14 -4.228878 1 C s 40 4.181921 2 C px
192 -4.136649 7 C s 138 -3.148598 5 C s
44 -2.540249 2 C px 167 -2.545614 6 C s
Vector 186 Occ=0.000000D+00 E= 1.369591D+00
MO Center= 1.0D+00, -8.0D-02, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.857439 6 C s 134 4.614085 5 C s
167 -3.176907 6 C s 138 2.693100 5 C s
107 -2.185673 4 Si py 108 -1.963761 4 Si pz
137 -1.911093 5 C pz 165 -1.550518 6 C py
179 1.532165 6 C dxz 149 1.403487 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398232D+00
MO Center= -8.0D-02, -1.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.731284 4 Si s 39 8.455642 2 C s
72 -8.038693 3 O s 163 -4.524971 6 C s
134 -4.318694 5 C s 40 -3.322939 2 C px
68 3.109673 3 O s 119 -2.970241 4 Si dxx
192 -2.924852 7 C s 24 -2.838380 1 C dxx
Vector 188 Occ=0.000000D+00 E= 1.402100D+00
MO Center= -3.6D-01, -1.6D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.884969 5 C s 167 -3.692669 6 C s
134 2.479188 5 C s 163 -2.412364 6 C s
244 1.781137 11 H s 254 -1.765289 12 H s
136 -1.722677 5 C py 166 -1.533374 6 C pz
207 1.462857 7 C dxy 107 -1.234673 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407820D+00
MO Center= 2.7D-01, 2.0D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.699748 4 Si s 109 -8.655535 4 Si s
192 -8.095212 7 C s 72 -6.636738 3 O s
10 5.757704 1 C s 167 4.372970 6 C s
138 3.934719 5 C s 134 -3.130203 5 C s
196 -3.013670 7 C s 43 2.966263 2 C s
Vector 190 Occ=0.000000D+00 E= 1.413554D+00
MO Center= -1.3D-01, 5.3D-02, -6.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.118265 4 Si s 10 -8.493200 1 C s
134 -5.304256 5 C s 163 -5.229259 6 C s
72 -4.762530 3 O s 6 4.679700 1 C s
192 -4.397100 7 C s 39 -3.555944 2 C s
14 -3.339662 1 C s 29 3.312225 1 C dzz
Vector 191 Occ=0.000000D+00 E= 1.419954D+00
MO Center= 2.9D-01, 3.1D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.042452 5 C s 167 -4.865806 6 C s
163 -4.057426 6 C s 134 3.905928 5 C s
107 -3.053343 4 Si py 108 -2.552159 4 Si pz
136 -1.856329 5 C py 333 -1.840268 20 H s
323 1.788281 19 H s 207 1.773080 7 C dxy
Vector 192 Occ=0.000000D+00 E= 1.434483D+00
MO Center= 1.1D+00, -2.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.489741 4 Si s 138 -4.970454 5 C s
167 -4.694032 6 C s 43 -4.001791 2 C s
196 3.716639 7 C s 112 2.800161 4 Si pz
314 2.359234 18 H s 274 2.331389 14 H s
111 -2.233988 4 Si py 166 2.241445 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.437159D+00
MO Center= 2.5D-01, 7.8D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.981795 5 C s 163 -3.640104 6 C s
167 -2.090046 6 C s 138 1.946412 5 C s
151 -1.527497 5 C dyy 130 -1.508223 5 C s
207 -1.489207 7 C dxy 136 -1.449060 5 C py
159 1.433175 6 C s 182 1.436849 6 C dzz
Vector 194 Occ=0.000000D+00 E= 1.438459D+00
MO Center= 3.9D-02, 1.9D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.801844 7 C s 93 -3.094199 4 Si s
196 3.057276 7 C s 163 2.641674 6 C s
10 2.258636 1 C s 193 -2.242667 7 C px
134 1.981471 5 C s 106 -1.947031 4 Si px
103 1.867867 4 Si px 72 -1.762291 3 O s
Vector 195 Occ=0.000000D+00 E= 1.449412D+00
MO Center= 6.2D-01, 2.3D-01, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.034717 7 C py 323 -2.002932 19 H s
293 1.987901 16 H s 167 1.971668 6 C s
333 1.939642 20 H s 263 -1.912947 13 H s
138 -1.859493 5 C s 163 1.832083 6 C s
134 -1.795801 5 C s 324 -1.756937 19 H s
Vector 196 Occ=0.000000D+00 E= 1.451357D+00
MO Center= 9.2D-01, -6.7D-03, 5.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.579952 4 Si s 39 -4.288816 2 C s
43 3.385099 2 C s 196 3.012259 7 C s
72 -2.549573 3 O s 134 -2.275252 5 C s
193 2.271934 7 C px 163 -2.255701 6 C s
138 -2.058444 5 C s 167 -2.065079 6 C s
Vector 197 Occ=0.000000D+00 E= 1.463249D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 -3.229611 10 H s 223 3.211037 9 H s
12 2.004318 1 C py 41 1.873805 2 C py
243 1.864529 11 H s 253 -1.863339 12 H s
27 1.820637 1 C dyy 29 -1.816965 1 C dzz
240 1.696866 10 H py 134 -1.687968 5 C s
Vector 198 Occ=0.000000D+00 E= 1.465659D+00
MO Center= 1.2D+00, -1.9D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.721403 6 C px 135 2.643606 5 C px
303 2.449202 17 H s 283 -2.386855 15 H s
304 1.713170 17 H s 284 -1.651727 15 H s
313 -1.590623 18 H s 273 1.551369 14 H s
285 1.522634 15 H s 167 1.486836 6 C s
Vector 199 Occ=0.000000D+00 E= 1.467828D+00
MO Center= -1.8D+00, -5.4D-01, 7.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.757141 1 C s 43 -4.900282 2 C s
39 -4.526254 2 C s 192 3.512425 7 C s
6 -2.918463 1 C s 27 -2.835146 1 C dyy
29 -2.587998 1 C dzz 138 2.370297 5 C s
167 2.214468 6 C s 214 -2.164826 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481290D+00
MO Center= 1.4D-02, -2.0D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.320572 2 C py 243 2.299906 11 H s
253 -2.258142 12 H s 104 1.973068 4 Si py
42 1.879258 2 C pz 244 1.761331 11 H s
254 -1.655162 12 H s 105 1.578093 4 Si pz
177 1.414326 6 C dxx 137 1.398761 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.487218D+00
MO Center= -1.0D+00, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.950032 2 C s 134 3.981706 5 C s
163 3.806110 6 C s 196 -3.475553 7 C s
40 3.215784 2 C px 39 -2.937322 2 C s
109 2.718402 4 Si s 130 -1.967619 5 C s
57 -1.889341 2 C dyz 159 -1.850437 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514913D+00
MO Center= -1.1D+00, -4.9D-01, 6.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.126534 4 Si s 39 -10.825929 2 C s
43 -9.819660 2 C s 93 5.903992 4 Si s
192 -4.876109 7 C s 167 -3.297109 6 C s
112 3.080315 4 Si pz 254 3.032545 12 H s
138 -3.008143 5 C s 244 2.913117 11 H s
Vector 203 Occ=0.000000D+00 E= 1.517245D+00
MO Center= 6.9D-01, -1.3D-01, 4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.721155 6 C s 134 11.228839 5 C s
159 3.467261 6 C s 130 -3.362772 5 C s
177 3.149470 6 C dxx 148 -2.969582 5 C dxx
182 2.783503 6 C dzz 151 -2.711162 5 C dyy
104 -2.482427 4 Si py 180 2.232162 6 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525392D+00
MO Center= 4.4D-01, 2.1D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.658486 4 Si s 72 -11.539333 3 O s
43 6.545373 2 C s 192 -6.104034 7 C s
14 -5.101577 1 C s 106 -5.096740 4 Si px
39 3.852476 2 C s 73 -3.524905 3 O px
6 -3.068696 1 C s 109 2.923874 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545488D+00
MO Center= 2.9D-01, -6.7D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.507525 2 C s 109 -8.278609 4 Si s
134 -7.352424 5 C s 163 -6.927668 6 C s
10 6.607879 1 C s 112 -4.329939 4 Si pz
93 4.052639 4 Si s 111 3.495576 4 Si py
14 -3.299713 1 C s 6 -2.882148 1 C s
Vector 206 Occ=0.000000D+00 E= 1.563034D+00
MO Center= -1.1D+00, -2.6D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.907795 4 Si s 39 -16.081994 2 C s
192 12.454246 7 C s 43 -12.343516 2 C s
93 -11.957104 4 Si s 72 9.879501 3 O s
14 9.630550 1 C s 167 -9.238659 6 C s
138 -9.139920 5 C s 10 9.029513 1 C s
Vector 207 Occ=0.000000D+00 E= 1.584499D+00
MO Center= 2.5D-01, 4.8D-01, -6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.368910 7 C s 109 15.213692 4 Si s
188 -5.957750 7 C s 93 -5.279965 4 Si s
209 -4.755386 7 C dyy 138 -4.681708 5 C s
206 -4.644188 7 C dxx 211 -4.548644 7 C dzz
167 -4.128184 6 C s 43 -3.604126 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585397D+00
MO Center= -5.0D-01, -9.6D-02, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.537269 5 C s 163 -2.812550 6 C s
167 -2.619583 6 C s 253 -2.388000 12 H s
243 2.374486 11 H s 25 2.030509 1 C dxy
192 2.013543 7 C s 26 1.916073 1 C dxz
109 1.912463 4 Si s 54 1.892769 2 C dxy
Vector 209 Occ=0.000000D+00 E= 1.596405D+00
MO Center= 6.5D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.722879 4 Si s 93 -16.644571 4 Si s
134 13.993584 5 C s 163 13.930534 6 C s
72 6.098434 3 O s 10 5.719149 1 C s
130 -5.572055 5 C s 159 -5.536346 6 C s
138 -5.158457 5 C s 167 -5.148409 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616778D+00
MO Center= -1.8D+00, -3.0D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.294212 4 Si s 39 -6.666763 2 C s
43 -6.362150 2 C s 10 -6.040277 1 C s
14 -5.600310 1 C s 196 -3.968999 7 C s
163 -3.797275 6 C s 134 -3.741241 5 C s
254 3.407620 12 H s 244 3.372806 11 H s
Vector 211 Occ=0.000000D+00 E= 1.624701D+00
MO Center= 3.2D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.840828 7 C s 39 -10.841272 2 C s
163 -7.515410 6 C s 134 -7.437725 5 C s
93 6.528644 4 Si s 112 6.543990 4 Si pz
167 -6.106688 6 C s 138 -6.054094 5 C s
111 -5.366945 4 Si py 14 -4.944179 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633478D+00
MO Center= 9.6D-01, -2.7D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.254453 5 C s 167 -9.004395 6 C s
134 4.723480 5 C s 163 -4.595679 6 C s
284 -2.746353 15 H s 264 -2.702300 13 H s
304 2.714311 17 H s 294 2.647118 16 H s
274 -2.520506 14 H s 314 2.469584 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657107D+00
MO Center= 1.0D-01, -4.3D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.165048 2 C s 109 13.326430 4 Si s
167 -8.881179 6 C s 138 -8.663892 5 C s
35 -7.938452 2 C s 10 -7.467204 1 C s
56 -5.431962 2 C dyy 58 -5.181911 2 C dzz
93 -5.091163 4 Si s 53 -4.697905 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681619D+00
MO Center= -1.8D-01, -4.5D-02, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.888112 2 C s 93 12.620596 4 Si s
72 -7.799197 3 O s 10 -7.508736 1 C s
138 7.370815 5 C s 167 6.532890 6 C s
134 -6.040899 5 C s 196 -5.797325 7 C s
35 -5.692214 2 C s 163 -5.064470 6 C s
Vector 215 Occ=0.000000D+00 E= 1.684825D+00
MO Center= 1.0D+00, -1.3D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.113604 6 C s 134 -7.361320 5 C s
167 -7.087042 6 C s 159 -6.741802 6 C s
130 6.162413 5 C s 138 5.937587 5 C s
182 -4.311631 6 C dzz 177 -4.249078 6 C dxx
180 -4.114783 6 C dyy 153 4.005478 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.689017D+00
MO Center= 3.8D-01, 4.7D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.227253 4 Si s 39 10.798671 2 C s
196 10.363069 7 C s 72 -10.278394 3 O s
35 -5.113873 2 C s 10 -4.974708 1 C s
14 -4.851571 1 C s 188 4.789312 7 C s
56 -3.263950 2 C dyy 112 3.201108 4 Si pz
Vector 217 Occ=0.000000D+00 E= 1.729538D+00
MO Center= 3.9D-01, 8.5D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.288868 4 Si s 39 -7.204090 2 C s
68 5.732449 3 O s 192 5.323177 7 C s
72 -5.139524 3 O s 106 -4.840291 4 Si px
73 -3.991805 3 O px 103 3.902236 4 Si px
188 -3.504639 7 C s 138 3.060800 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763469D+00
MO Center= -3.5D-01, 4.2D-02, -6.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.209617 1 C s 192 -6.274464 7 C s
93 6.013103 4 Si s 39 5.748918 2 C s
10 -5.334858 1 C s 43 -5.121225 2 C s
72 -4.780026 3 O s 109 -4.636839 4 Si s
44 4.455342 2 C px 188 3.508510 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890348D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.774299 4 Si s 68 -8.109155 3 O s
39 7.634431 2 C s 103 -6.583932 4 Si px
72 -5.791163 3 O s 69 -3.839330 3 O px
10 -3.744704 1 C s 119 2.899671 4 Si dxx
192 -2.640760 7 C s 188 2.600863 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897230D+00
MO Center= -6.2D-02, 3.0D-04, -1.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.180920 5 C s 163 -5.091025 6 C s
130 -2.263163 5 C s 159 2.204264 6 C s
148 -1.847857 5 C dxx 177 1.846843 6 C dxx
151 -1.639850 5 C dyy 182 1.632080 6 C dzz
153 -1.598945 5 C dzz 180 1.503549 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973644D+00
MO Center= -3.8D-01, 3.0D-02, -4.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.043844 4 Si s 196 3.664969 7 C s
134 -3.516035 5 C s 39 -3.450189 2 C s
163 -3.457332 6 C s 73 -2.685716 3 O px
14 -2.481941 1 C s 44 -2.192145 2 C px
112 1.792768 4 Si pz 72 -1.732873 3 O s
Vector 222 Occ=0.000000D+00 E= 1.991814D+00
MO Center= 5.9D-01, 1.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.087819 6 C s 134 3.058337 5 C s
104 -2.015155 4 Si py 120 -1.953515 4 Si dxy
105 -1.634884 4 Si pz 121 -1.506170 4 Si dxz
114 1.129496 4 Si dxy 138 1.135012 5 C s
167 -1.108799 6 C s 124 -1.036963 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.081831D+00
MO Center= 1.6D-01, 3.5D-03, -1.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.379004 2 C s 14 -5.367217 1 C s
93 -5.118814 4 Si s 68 -3.426766 3 O s
123 3.231376 4 Si dyz 109 2.817614 4 Si s
10 2.533311 1 C s 40 2.357771 2 C px
138 -2.199340 5 C s 167 -2.187598 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111621D+00
MO Center= -2.7D-01, 1.5D-02, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.130630 4 Si dxy 121 1.726765 4 Si dxz
54 1.250759 2 C dxy 56 1.081071 2 C dyy
293 -1.057541 16 H s 263 1.046940 13 H s
55 1.032268 2 C dxz 58 -1.007475 2 C dzz
130 -1.012210 5 C s 83 0.994238 3 O dxy
Vector 225 Occ=0.000000D+00 E= 2.148525D+00
MO Center= 5.4D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.686744 4 Si s 121 -3.114557 4 Si dxz
120 2.483897 4 Si dxy 72 -1.947391 3 O s
68 -1.823073 3 O s 71 -1.473138 3 O pz
14 1.433635 1 C s 115 1.428469 4 Si dxz
181 1.334053 6 C dyz 35 1.242914 2 C s
Vector 226 Occ=0.000000D+00 E= 2.186592D+00
MO Center= 8.2D-02, 1.2D-02, -9.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.706259 4 Si dyy 124 -1.677871 4 Si dzz
120 1.419117 4 Si dxy 121 1.287765 4 Si dxz
177 -1.160529 6 C dxx 148 1.148391 5 C dxx
70 1.129806 3 O py 283 -1.060447 15 H s
303 1.048064 17 H s 71 0.929496 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.315044D+00
MO Center= -6.7D-01, -1.5D-02, -7.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.200005 3 O s 39 -4.538065 2 C s
43 -4.066861 2 C s 196 2.274579 7 C s
40 -2.004683 2 C px 93 1.916906 4 Si s
42 1.808526 2 C pz 14 1.734230 1 C s
123 1.541107 4 Si dyz 64 -1.520186 3 O s
Vector 228 Occ=0.000000D+00 E= 2.515261D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.678998 4 Si s 72 6.413554 3 O s
109 6.003159 4 Si s 39 -4.301109 2 C s
43 -3.944069 2 C s 92 3.639599 4 Si s
68 -3.386396 3 O s 69 -3.157973 3 O px
73 2.462471 3 O px 138 -2.303600 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612250D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.015316 5 C s 167 -3.984078 6 C s
243 -2.432825 11 H s 253 2.438861 12 H s
223 2.354129 9 H s 233 -2.353374 10 H s
111 -2.025035 4 Si py 41 -1.880241 2 C py
12 1.699313 1 C py 112 -1.635172 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.622692D+00
MO Center= 1.2D+00, 1.0D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.134288 5 C s 167 -1.939067 6 C s
303 1.872128 17 H s 107 -1.845658 4 Si py
283 -1.824421 15 H s 108 -1.463887 4 Si pz
333 1.362920 20 H s 323 -1.339841 19 H s
263 1.301845 13 H s 168 1.294200 6 C px
Vector 231 Occ=0.000000D+00 E= 2.651101D+00
MO Center= 7.6D-01, 1.2D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.590574 4 Si s 43 11.398366 2 C s
14 -6.547152 1 C s 167 5.290697 6 C s
138 5.145096 5 C s 39 4.775684 2 C s
112 -4.518927 4 Si pz 196 -4.329522 7 C s
111 3.721079 4 Si py 72 -3.311159 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767842D+00
MO Center= -1.1D-01, -2.1D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.795972 4 Si s 39 6.120309 2 C s
72 -5.247550 3 O s 92 5.078831 4 Si s
109 4.076841 4 Si s 119 -3.936707 4 Si dxx
124 -3.753979 4 Si dzz 122 -3.598477 4 Si dyy
192 -3.418549 7 C s 196 -3.422167 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784622D+00
MO Center= -6.3D-01, -2.2D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.267662 4 Si s 92 3.641828 4 Si s
134 -3.555599 5 C s 163 -3.571908 6 C s
72 -3.525435 3 O s 213 -3.366103 8 H s
122 -3.236494 4 Si dyy 124 -3.111817 4 Si dzz
73 -3.063775 3 O px 119 -2.642088 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.825570D+00
MO Center= 8.8D-01, 8.5D-01, -9.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.768168 19 H s 333 -2.775405 20 H s
194 -1.952565 7 C py 263 1.832814 13 H s
293 -1.829817 16 H s 195 -1.582379 7 C pz
295 1.400040 16 H s 265 -1.373318 13 H s
134 1.355356 5 C s 163 -1.335780 6 C s
Vector 235 Occ=0.000000D+00 E= 2.829502D+00
MO Center= 9.9D-01, -2.2D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.104799 14 H s 313 -3.083286 18 H s
166 -1.641952 6 C pz 136 -1.564331 5 C py
135 1.340829 5 C px 164 -1.283401 6 C px
130 -1.214520 5 C s 163 -1.184527 6 C s
159 1.155635 6 C s 138 1.148566 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839223D+00
MO Center= 9.1D-01, 5.0D-01, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.255622 2 C s 43 4.789998 2 C s
343 -3.556893 21 H s 93 -2.626361 4 Si s
73 2.547290 3 O px 193 2.425256 7 C px
109 -2.276559 4 Si s 213 2.267743 8 H s
14 -2.148372 1 C s 263 -2.035094 13 H s
Vector 237 Occ=0.000000D+00 E= 2.853739D+00
MO Center= 1.7D+00, -2.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.075545 4 Si s 72 -4.820013 3 O s
39 4.007050 2 C s 303 2.699616 17 H s
283 2.677573 15 H s 68 2.361283 3 O s
119 -2.224220 4 Si dxx 103 2.103837 4 Si px
43 1.807125 2 C s 293 -1.678952 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878317D+00
MO Center= -5.0D-01, -5.9D-02, 5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.171927 4 Si s 43 8.528097 2 C s
14 -7.929181 1 C s 109 -7.423630 4 Si s
72 -3.811675 3 O s 130 2.548080 5 C s
159 2.504455 6 C s 134 -2.315576 5 C s
163 -2.252398 6 C s 273 -2.162398 14 H s
Vector 239 Occ=0.000000D+00 E= 2.883003D+00
MO Center= -1.4D+00, -6.0D-01, 7.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.544017 11 H s 253 -2.472503 12 H s
233 -1.857377 10 H s 223 1.712023 9 H s
41 1.480954 2 C py 245 -1.467773 11 H s
255 1.432705 12 H s 45 -1.264267 2 C py
111 1.264912 4 Si py 313 -1.220236 18 H s
Vector 240 Occ=0.000000D+00 E= 2.937241D+00
MO Center= -1.4D+00, -5.6D-02, 3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.701602 4 Si s 14 6.439886 1 C s
43 -5.494305 2 C s 73 -3.011272 3 O px
223 3.010713 9 H s 233 3.005001 10 H s
72 -2.518891 3 O s 10 -2.484814 1 C s
35 2.304732 2 C s 39 -2.307130 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971783D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.954310 4 Si s 43 5.463967 2 C s
112 -3.809916 4 Si pz 111 3.116194 4 Si py
44 2.752354 2 C px 243 2.759354 11 H s
253 2.751378 12 H s 14 2.245795 1 C s
72 -1.863105 3 O s 167 1.868367 6 C s
Vector 242 Occ=0.000000D+00 E= 3.088389D+00
MO Center= -1.6D+00, -3.4D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.100740 4 Si s 72 -7.074554 3 O s
68 6.239623 3 O s 43 5.851723 2 C s
10 -3.778030 1 C s 14 -3.362331 1 C s
223 2.047358 9 H s 233 2.046853 10 H s
106 -1.983017 4 Si px 243 1.685111 11 H s
Vector 243 Occ=0.000000D+00 E= 3.119858D+00
MO Center= 1.4D+00, -1.5D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.251079 6 C s 138 -3.357336 5 C s
163 -3.197087 6 C s 134 2.672006 5 C s
104 -2.640674 4 Si py 313 2.445220 18 H s
293 2.314431 16 H s 273 -2.111836 14 H s
303 1.908930 17 H s 263 -1.785966 13 H s
Vector 244 Occ=0.000000D+00 E= 3.122312D+00
MO Center= 1.2D+00, 6.6D-01, -5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.738946 7 C s 138 -3.412941 5 C s
192 -2.997967 7 C s 333 2.892580 20 H s
105 -2.687991 4 Si pz 323 2.694855 19 H s
134 2.338274 5 C s 167 -2.214008 6 C s
93 -2.045053 4 Si s 263 -2.004749 13 H s
Vector 245 Occ=0.000000D+00 E= 3.170396D+00
MO Center= 1.1D+00, 2.4D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.836156 4 Si s 43 2.388227 2 C s
10 1.589021 1 C s 192 -1.541083 7 C s
130 1.381213 5 C s 263 -1.377072 13 H s
273 -1.367587 14 H s 159 1.360629 6 C s
313 -1.363272 18 H s 293 -1.340972 16 H s
Vector 246 Occ=0.000000D+00 E= 3.188671D+00
MO Center= 1.3D+00, -5.5D-02, 2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.247470 16 H s 263 2.170046 13 H s
283 1.471855 15 H s 303 -1.380574 17 H s
313 1.374925 18 H s 166 1.323320 6 C pz
273 -1.265908 14 H s 181 -1.244146 6 C dyz
333 -1.226829 20 H s 136 1.213310 5 C py
Vector 247 Occ=0.000000D+00 E= 3.197871D+00
MO Center= -7.5D-01, -7.7D-02, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.659666 15 H s 303 -2.498848 17 H s
138 1.823130 5 C s 167 -1.744170 6 C s
130 -1.656459 5 C s 159 1.554253 6 C s
233 -1.536120 10 H s 223 1.508369 9 H s
148 -1.337815 5 C dxx 177 1.252428 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.207300D+00
MO Center= 1.3D+00, 5.5D-01, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.110437 21 H s 188 -2.683842 7 C s
196 2.259525 7 C s 206 -2.141642 7 C dxx
273 -2.025638 14 H s 303 -1.999148 17 H s
313 -2.004648 18 H s 323 1.772426 19 H s
333 1.776394 20 H s 283 -1.753506 15 H s
Vector 249 Occ=0.000000D+00 E= 3.216976D+00
MO Center= -2.6D+00, -5.2D-01, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.928297 2 C s 213 -2.434571 8 H s
109 -2.326548 4 Si s 93 -2.054782 4 Si s
10 1.847947 1 C s 14 -1.265486 1 C s
28 -1.146031 1 C dyz 39 1.058009 2 C s
196 1.001556 7 C s 73 0.872939 3 O px
Vector 250 Occ=0.000000D+00 E= 3.223751D+00
MO Center= -8.2D-01, 5.1D-02, -9.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.192711 17 H s 283 -2.153402 15 H s
138 -2.123792 5 C s 167 2.122824 6 C s
159 -1.992114 6 C s 130 1.966316 5 C s
313 1.676374 18 H s 273 -1.601871 14 H s
263 -1.585202 13 H s 293 1.581782 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239684D+00
MO Center= 5.8D-01, 3.8D-02, 9.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.475693 4 Si s 68 3.953597 3 O s
273 2.279842 14 H s 72 -2.220117 3 O s
313 2.175961 18 H s 93 1.631025 4 Si s
112 1.538158 4 Si pz 14 -1.398153 1 C s
343 1.292045 21 H s 111 -1.263205 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.244311D+00
MO Center= 1.3D+00, -2.8D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.135048 13 H s 293 -2.119315 16 H s
303 1.021307 17 H s 182 1.002601 6 C dzz
283 -0.919279 15 H s 153 -0.861186 5 C dzz
152 0.852721 5 C dyz 130 -0.803507 5 C s
159 0.802071 6 C s 151 -0.792756 5 C dyy
Vector 253 Occ=0.000000D+00 E= 3.277436D+00
MO Center= -2.8D-01, 5.9D-02, -6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.190009 3 O s 43 6.059942 2 C s
72 -6.066198 3 O s 14 -3.416441 1 C s
93 3.197839 4 Si s 39 2.977494 2 C s
323 2.052222 19 H s 333 1.989107 20 H s
40 1.923832 2 C px 188 -1.744253 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283638D+00
MO Center= 1.6D-01, -3.0D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.056625 12 H s 243 1.037116 11 H s
333 0.930388 20 H s 323 -0.886572 19 H s
273 0.850163 14 H s 313 -0.852884 18 H s
163 0.787498 6 C s 134 -0.782794 5 C s
41 0.759790 2 C py 263 0.688285 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314421D+00
MO Center= 9.9D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.713877 4 Si s 93 3.474355 4 Si s
103 2.783813 4 Si px 119 -2.152453 4 Si dxx
68 1.974678 3 O s 72 -1.859368 3 O s
69 1.805410 3 O px 192 -1.679547 7 C s
10 1.605400 1 C s 92 1.437103 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.325890D+00
MO Center= -2.1D-03, -6.2D-02, 6.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.944905 13 H s 293 -0.935723 16 H s
243 0.826886 11 H s 253 -0.825716 12 H s
166 0.788266 6 C pz 111 0.761009 4 Si py
136 0.762681 5 C py 41 0.712925 2 C py
163 0.670409 6 C s 56 -0.639865 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.392494D+00
MO Center= 1.5D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.211907 15 H s 303 2.217391 17 H s
138 2.055365 5 C s 167 -2.007756 6 C s
130 1.625400 5 C s 159 -1.619602 6 C s
263 -1.278216 13 H s 293 1.252894 16 H s
164 -1.091151 6 C px 135 1.073835 5 C px
Vector 258 Occ=0.000000D+00 E= 3.398534D+00
MO Center= 8.8D-01, 3.7D-01, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.969904 7 C s 10 -2.529459 1 C s
68 -2.342201 3 O s 188 2.055832 7 C s
343 -2.003248 21 H s 167 -1.947354 6 C s
138 -1.817897 5 C s 39 1.775626 2 C s
323 -1.689904 19 H s 333 -1.673402 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406730D+00
MO Center= 7.8D-01, 3.3D-02, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.383165 1 C s 121 1.318716 4 Si dxz
313 1.217637 18 H s 133 1.109766 5 C pz
167 -1.105121 6 C s 263 -1.095193 13 H s
161 1.076027 6 C py 138 1.067673 5 C s
273 -1.047084 14 H s 93 -1.039649 4 Si s
Vector 260 Occ=0.000000D+00 E= 3.410231D+00
MO Center= 3.1D-01, 2.5D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.282449 1 C s 93 -3.311595 4 Si s
40 3.005581 2 C px 43 2.188678 2 C s
11 2.149432 1 C px 14 -1.844870 1 C s
109 1.598885 4 Si s 193 1.244438 7 C px
343 -1.196387 21 H s 120 -1.117038 4 Si dxy
Vector 261 Occ=0.000000D+00 E= 3.475992D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.189804 1 C dxy 41 -1.109031 2 C py
243 -0.989391 11 H s 253 0.990817 12 H s
26 0.969723 1 C dxz 42 -0.939914 2 C pz
137 0.845252 5 C pz 165 0.836381 6 C py
19 -0.821365 1 C dxy 120 0.815351 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486574D+00
MO Center= -9.4D-01, -2.7D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.955097 2 C s 10 -5.267499 1 C s
109 -5.118212 4 Si s 43 4.577293 2 C s
72 -3.932759 3 O s 93 3.603689 4 Si s
11 -3.184520 1 C px 14 -2.168874 1 C s
167 2.035209 6 C s 138 1.993281 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522712D+00
MO Center= -1.7D+00, -3.7D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.581971 3 O s 39 -3.081815 2 C s
10 3.002309 1 C s 93 -2.434975 4 Si s
42 1.984536 2 C pz 134 1.821872 5 C s
38 1.603445 2 C pz 41 -1.534787 2 C py
253 -1.510597 12 H s 243 -1.442932 11 H s
Vector 264 Occ=0.000000D+00 E= 3.524378D+00
MO Center= 8.5D-01, 3.1D-02, -8.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.471416 6 C s 134 -2.959044 5 C s
104 1.671766 4 Si py 167 1.613912 6 C s
138 -1.523025 5 C s 136 1.262007 5 C py
165 1.188168 6 C py 124 1.176952 4 Si dzz
149 -1.154729 5 C dxy 166 1.062361 6 C pz
Vector 265 Occ=0.000000D+00 E= 3.536478D+00
MO Center= 1.6D-01, -1.3D-02, 5.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.224610 7 C s 196 3.078319 7 C s
134 -2.834547 5 C s 163 -2.717278 6 C s
43 -2.383672 2 C s 123 2.117047 4 Si dyz
105 1.823304 4 Si pz 14 1.577441 1 C s
39 -1.520824 2 C s 138 -1.439916 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557428D+00
MO Center= -1.4D+00, -3.8D-01, 4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.742214 2 C s 68 -4.647805 3 O s
192 -3.420082 7 C s 196 -2.666344 7 C s
57 -2.552723 2 C dyz 35 -2.198412 2 C s
42 -2.098279 2 C pz 138 1.927449 5 C s
167 1.808686 6 C s 41 1.682185 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567073D+00
MO Center= 1.4D-01, -2.7D-01, 3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.315130 6 C s 134 3.273422 5 C s
167 -2.132591 6 C s 104 -1.978240 4 Si py
138 1.977436 5 C s 105 -1.579911 4 Si pz
41 -1.277732 2 C py 165 -1.249092 6 C py
137 -1.169654 5 C pz 107 -1.141071 4 Si py
Vector 268 Occ=0.000000D+00 E= 3.569271D+00
MO Center= 5.3D-01, 2.0D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.008524 13 H s 293 -1.997127 16 H s
162 1.478691 6 C pz 132 1.353897 5 C py
223 -1.302265 9 H s 233 1.286938 10 H s
166 1.158723 6 C pz 190 -1.147476 7 C py
181 -1.140035 6 C dyz 333 -1.135795 20 H s
Vector 269 Occ=0.000000D+00 E= 3.579282D+00
MO Center= -1.5D+00, -1.3D-01, 7.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.721421 7 C s 68 2.137644 3 O s
28 -2.049076 1 C dyz 13 1.859897 1 C pz
55 1.782935 2 C dxz 223 1.698054 9 H s
213 -1.458651 8 H s 54 -1.416416 2 C dxy
109 1.417316 4 Si s 9 1.345697 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580341D+00
MO Center= 5.0D-01, 1.9D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.817740 19 H s 273 1.690520 14 H s
131 1.402338 5 C px 313 -1.360839 18 H s
233 1.188032 10 H s 333 1.189429 20 H s
253 -1.164644 12 H s 283 -1.154803 15 H s
195 1.138694 7 C pz 207 -1.106724 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.581446D+00
MO Center= 3.5D-01, 4.2D-02, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.173578 21 H s 189 -1.680759 7 C px
72 1.664774 3 O s 43 1.515462 2 C s
93 -1.381023 4 Si s 193 -1.364526 7 C px
303 -1.321874 17 H s 14 -1.119426 1 C s
206 -1.122655 7 C dxx 160 1.116364 6 C px
Vector 272 Occ=0.000000D+00 E= 3.596620D+00
MO Center= -7.2D-01, -4.2D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.297457 9 H s 233 -2.245102 10 H s
8 1.850691 1 C py 303 1.811108 17 H s
283 -1.732722 15 H s 9 1.518606 1 C pz
160 -1.447800 6 C px 12 1.410072 1 C py
131 1.413928 5 C px 134 1.375440 5 C s
Vector 273 Occ=0.000000D+00 E= 3.599589D+00
MO Center= 7.6D-01, 6.9D-01, -8.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.468945 7 C s 109 4.106215 4 Si s
39 -3.447207 2 C s 43 -3.110006 2 C s
72 2.689223 3 O s 14 1.870527 1 C s
208 -1.552371 7 C dxz 195 1.524551 7 C pz
10 1.512466 1 C s 189 1.484860 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616392D+00
MO Center= 2.5D-01, -1.9D-02, 5.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.672945 8 H s 14 2.458174 1 C s
163 1.896131 6 C s 134 1.773323 5 C s
6 -1.670163 1 C s 189 -1.475460 7 C px
343 1.358423 21 H s 109 1.324203 4 Si s
28 1.302077 1 C dyz 323 -1.256016 19 H s
Vector 275 Occ=0.000000D+00 E= 3.622779D+00
MO Center= -1.1D-01, 5.9D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.881386 12 H s 243 1.760842 11 H s
333 1.720233 20 H s 323 -1.665440 19 H s
54 1.573978 2 C dxy 134 -1.519451 5 C s
190 1.466813 7 C py 163 1.418050 6 C s
293 -1.365554 16 H s 37 1.317083 2 C py
Vector 276 Occ=0.000000D+00 E= 3.630801D+00
MO Center= 2.7D-01, -1.6D-01, 3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.587142 2 C s 72 -2.412282 3 O s
263 -2.231609 13 H s 293 -1.960447 16 H s
132 -1.835213 5 C py 213 1.791780 8 H s
273 1.740361 14 H s 162 1.726786 6 C pz
181 -1.637152 6 C dyz 109 1.628987 4 Si s
Vector 277 Occ=0.000000D+00 E= 3.630887D+00
MO Center= -1.0D+00, -3.3D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.317912 12 H s 243 3.240582 11 H s
37 2.115150 2 C py 41 1.857890 2 C py
38 1.827430 2 C pz 42 1.802677 2 C pz
58 1.783721 2 C dzz 223 1.719490 9 H s
56 -1.626769 2 C dyy 323 1.585108 19 H s
Vector 278 Occ=0.000000D+00 E= 3.642318D+00
MO Center= -1.3D-01, -1.4D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.892060 4 Si s 223 -1.833191 9 H s
243 -1.761440 11 H s 6 1.688448 1 C s
35 1.672439 2 C s 192 -1.496016 7 C s
207 1.492157 7 C dxy 73 -1.420955 3 O px
253 -1.410096 12 H s 323 1.405559 19 H s
Vector 279 Occ=0.000000D+00 E= 3.643107D+00
MO Center= -1.9D-01, -1.1D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.681709 20 H s 54 1.632870 2 C dxy
233 1.503538 10 H s 208 1.456944 7 C dxz
303 1.331743 17 H s 25 1.285950 1 C dxy
253 1.237282 12 H s 93 -1.207683 4 Si s
112 -1.165466 4 Si pz 194 -1.153130 7 C py
Vector 280 Occ=0.000000D+00 E= 3.649626D+00
MO Center= -7.5D-02, -2.9D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.388678 4 Si s 138 -1.938853 5 C s
167 -1.914725 6 C s 263 1.751469 13 H s
213 1.729136 8 H s 293 1.714288 16 H s
57 -1.647047 2 C dyz 123 -1.652778 4 Si dyz
14 -1.624611 1 C s 166 -1.273942 6 C pz
Vector 281 Occ=0.000000D+00 E= 3.657633D+00
MO Center= 6.5D-01, -1.1D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 9.064465 4 Si s 93 -3.668978 4 Si s
134 2.990460 5 C s 163 2.983799 6 C s
68 -2.470378 3 O s 72 2.386084 3 O s
192 2.331279 7 C s 138 -2.294258 5 C s
167 -2.286783 6 C s 39 -2.086201 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713543D+00
MO Center= -1.2D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.056415 4 Si s 43 -4.441741 2 C s
39 -4.179745 2 C s 68 -3.592074 3 O s
112 2.366002 4 Si pz 213 -2.339687 8 H s
35 2.019882 2 C s 44 -2.016662 2 C px
283 1.962422 15 H s 303 1.962158 17 H s
Vector 283 Occ=0.000000D+00 E= 3.779615D+00
MO Center= -1.0D+00, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.031917 4 Si s 68 4.634264 3 O s
43 -4.054169 2 C s 72 -2.250160 3 O s
14 2.175464 1 C s 163 1.984728 6 C s
134 1.956430 5 C s 39 1.825210 2 C s
93 1.804915 4 Si s 40 -1.530567 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808211D+00
MO Center= -1.7D+00, 2.3D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.563449 4 Si py 138 -0.564049 5 C s
238 -0.554650 10 H pz 227 -0.525605 9 H py
112 0.510532 4 Si pz 167 0.473233 6 C s
217 0.455546 8 H py 241 0.417307 10 H pz
230 0.392214 9 H py 336 -0.386566 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819878D+00
MO Center= 8.0D-01, -9.8D-02, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.845543 5 C s 167 -0.817382 6 C s
107 -0.586477 4 Si py 134 0.574689 5 C s
41 -0.557468 2 C py 163 -0.482556 6 C s
108 -0.474650 4 Si pz 42 -0.459456 2 C pz
253 0.446461 12 H s 243 -0.443952 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828814D+00
MO Center= 2.3D-01, 5.0D-01, -5.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.595023 5 C s 111 0.581659 4 Si py
163 -0.485779 6 C s 45 -0.478602 2 C py
112 0.437974 4 Si pz 336 0.435335 20 H px
41 -0.426376 2 C py 244 -0.422630 11 H s
254 0.423303 12 H s 326 -0.423226 19 H px
Vector 287 Occ=0.000000D+00 E= 3.843555D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.994888 4 Si s 112 2.211685 4 Si pz
196 2.211420 7 C s 167 -2.132715 6 C s
68 2.119010 3 O s 138 -2.083226 5 C s
40 -1.889457 2 C px 111 -1.819141 4 Si py
14 -1.317335 1 C s 44 -1.225597 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947440D+00
MO Center= -7.4D-01, -8.3D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.407829 5 C s 167 -1.352475 6 C s
248 0.719561 11 H pz 257 0.697988 12 H py
260 -0.625880 12 H py 251 -0.613430 11 H pz
111 -0.607572 4 Si py 41 0.578847 2 C py
112 -0.514784 4 Si pz 37 -0.488180 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966278D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.827431 2 C s 14 -1.515081 1 C s
109 -1.438681 4 Si s 39 0.895983 2 C s
11 0.805918 1 C px 93 -0.794581 4 Si s
112 -0.761941 4 Si pz 167 0.696504 6 C s
111 0.636270 4 Si py 138 0.631668 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971510D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.868765 5 C s 167 -0.790970 6 C s
163 -0.608558 6 C s 134 0.604699 5 C s
243 -0.570079 11 H s 253 0.569931 12 H s
307 0.507992 17 H py 288 0.488141 15 H pz
164 0.478777 6 C px 178 0.472909 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998552D+00
MO Center= 3.8D-02, -1.6D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.921101 5 C s 163 -0.910277 6 C s
173 -0.423474 6 C dxz 181 -0.406493 6 C dyz
143 -0.404005 5 C dxy 223 -0.401627 9 H s
170 0.397777 6 C pz 233 0.389881 10 H s
140 0.380285 5 C py 179 0.376909 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013377D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.702472 1 C s 43 -4.047035 2 C s
93 3.813771 4 Si s 39 2.489143 2 C s
10 -1.923530 1 C s 72 -1.767809 3 O s
11 -1.745789 1 C px 40 -1.506604 2 C px
44 1.500255 2 C px 35 -1.380796 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027615D+00
MO Center= -1.4D+00, -3.0D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.823481 11 H s 254 -0.812796 12 H s
41 0.750795 2 C py 45 0.681818 2 C py
243 0.661202 11 H s 253 -0.653584 12 H s
42 0.606045 2 C pz 226 -0.564823 9 H px
46 0.555601 2 C pz 236 0.555293 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059998D+00
MO Center= 4.6D-01, 7.3D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.429424 6 C s 134 3.226514 5 C s
167 -2.555000 6 C s 138 2.382108 5 C s
107 -2.130812 4 Si py 108 -1.594071 4 Si pz
159 0.792842 6 C s 130 -0.754275 5 C s
169 -0.723373 6 C py 177 0.662109 6 C dxx
Vector 295 Occ=0.000000D+00 E= 4.076068D+00
MO Center= -1.5D+00, -5.5D-01, 4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.588709 3 O s 192 2.505632 7 C s
93 -2.335833 4 Si s 134 -1.974949 5 C s
108 1.867226 4 Si pz 196 1.812472 7 C s
14 1.705733 1 C s 163 -1.649376 6 C s
43 -1.443510 2 C s 73 1.403855 3 O px
Vector 296 Occ=0.000000D+00 E= 4.078705D+00
MO Center= -2.6D-01, -2.4D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.643711 4 Si py 259 -0.532940 12 H px
12 -0.495036 1 C py 249 0.473291 11 H px
256 0.470415 12 H px 163 0.462276 6 C s
246 -0.438708 11 H px 229 -0.426966 9 H px
234 0.425254 10 H s 54 0.414449 2 C dxy
Vector 297 Occ=0.000000D+00 E= 4.081942D+00
MO Center= 5.1D-01, -3.3D-01, 4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.190947 7 C s 196 3.034277 7 C s
109 2.962403 4 Si s 39 -2.444028 2 C s
138 -2.091103 5 C s 167 -2.090484 6 C s
108 1.841999 4 Si pz 14 -1.763659 1 C s
107 -1.529315 4 Si py 112 1.310454 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.088263D+00
MO Center= 7.1D-01, 2.8D-02, -6.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.882404 4 Si s 14 -2.689714 1 C s
138 -2.593998 5 C s 167 -2.493655 6 C s
106 1.998863 4 Si px 93 -1.883361 4 Si s
43 1.860721 2 C s 72 1.678207 3 O s
73 1.382364 3 O px 134 -1.025933 5 C s
Vector 299 Occ=0.000000D+00 E= 4.130266D+00
MO Center= -1.6D+00, -5.1D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.990635 1 C s 196 -1.627588 7 C s
109 -1.601679 4 Si s 44 1.580657 2 C px
112 -1.396716 4 Si pz 111 1.191367 4 Si py
72 1.066453 3 O s 108 -0.993749 4 Si pz
167 0.997637 6 C s 39 -0.950013 2 C s
Vector 300 Occ=0.000000D+00 E= 4.131143D+00
MO Center= -2.6D+00, -4.8D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.775405 1 C pz 134 -0.734552 5 C s
163 0.676745 6 C s 220 -0.643152 8 H py
107 0.624817 4 Si py 217 0.623809 8 H py
241 -0.566431 10 H pz 12 0.561589 1 C py
238 0.551200 10 H pz 26 -0.517882 1 C dxz
Vector 301 Occ=0.000000D+00 E= 4.141752D+00
MO Center= 1.4D+00, 3.9D-02, 1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.475018 4 Si s 14 -1.517836 1 C s
138 -1.112928 5 C s 167 -1.088038 6 C s
106 0.970075 4 Si px 44 -0.920426 2 C px
39 0.884425 2 C s 108 0.862743 4 Si pz
93 -0.809300 4 Si s 40 0.749616 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150669D+00
MO Center= 1.3D+00, 7.2D-01, -8.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.938819 7 C py 107 -0.764382 4 Si py
195 0.749335 7 C pz 108 -0.689147 4 Si pz
350 -0.601398 21 H py 135 -0.589532 5 C px
347 0.576651 21 H py 164 0.547548 6 C px
351 -0.492588 21 H pz 111 0.473539 4 Si py
Vector 303 Occ=0.000000D+00 E= 4.157885D+00
MO Center= 6.3D-01, -4.6D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.046922 6 C px 135 -0.815395 5 C px
274 -0.656865 14 H s 314 0.572885 18 H s
136 0.551079 5 C py 253 0.492124 12 H s
299 -0.492375 16 H px 319 -0.469177 18 H px
296 0.458124 16 H px 269 0.450606 13 H px
Vector 304 Occ=0.000000D+00 E= 4.159085D+00
MO Center= 3.2D-01, 5.6D-01, -4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.132649 4 Si s 193 -1.030419 7 C px
93 0.903491 4 Si s 10 -0.845175 1 C s
135 0.698811 5 C px 43 -0.672207 2 C s
166 -0.660575 6 C pz 39 0.625018 2 C s
344 0.583467 21 H s 44 -0.573949 2 C px
Vector 305 Occ=0.000000D+00 E= 4.168992D+00
MO Center= 1.4D+00, 4.6D-01, -5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.201605 3 O s 93 -5.791191 4 Si s
106 3.972890 4 Si px 39 -3.078389 2 C s
73 1.826820 3 O px 109 1.759241 4 Si s
10 1.615875 1 C s 110 -1.417700 4 Si px
68 -1.266610 3 O s 43 -1.172437 2 C s
Vector 306 Occ=0.000000D+00 E= 4.204327D+00
MO Center= -1.4D+00, -6.2D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.140203 2 C s 43 2.739928 2 C s
68 -2.653833 3 O s 109 -2.156931 4 Si s
93 -2.102377 4 Si s 14 -2.039256 1 C s
42 -1.478638 2 C pz 41 1.206064 2 C py
10 -1.039778 1 C s 73 0.789079 3 O px
Vector 307 Occ=0.000000D+00 E= 4.208360D+00
MO Center= 1.3D+00, -2.6D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.009632 6 C pz 136 0.874354 5 C py
137 -0.834039 5 C pz 138 -0.796915 5 C s
167 0.732594 6 C s 194 -0.696454 7 C py
165 -0.611613 6 C py 195 -0.556607 7 C pz
311 -0.515869 17 H pz 264 0.481592 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251903D+00
MO Center= -1.2D+00, -1.9D-01, 2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.572251 4 Si s 10 -2.476088 1 C s
109 2.162886 4 Si s 163 -1.728859 6 C s
134 -1.706448 5 C s 72 -1.627334 3 O s
14 -1.221857 1 C s 40 -1.215452 2 C px
108 0.954198 4 Si pz 196 0.932409 7 C s
Vector 309 Occ=0.000000D+00 E= 4.263115D+00
MO Center= -1.6D-02, -2.5D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.457371 4 Si s 72 -2.337035 3 O s
39 1.433471 2 C s 43 1.233940 2 C s
68 -1.185333 3 O s 10 1.159817 1 C s
109 0.958476 4 Si s 92 -0.906388 4 Si s
119 -0.850802 4 Si dxx 196 -0.834412 7 C s
Vector 310 Occ=0.000000D+00 E= 4.274859D+00
MO Center= 1.2D+00, 9.6D-01, -4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.561877 7 C s 14 3.419523 1 C s
134 -2.859115 5 C s 109 -2.001084 4 Si s
43 -1.874339 2 C s 195 1.475767 7 C pz
137 1.393909 5 C pz 44 1.286095 2 C px
112 -1.154727 4 Si pz 194 -1.057813 7 C py
Vector 311 Occ=0.000000D+00 E= 4.275776D+00
MO Center= 1.5D+00, -5.7D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.029950 6 C s 134 -2.979621 5 C s
165 1.773168 6 C py 138 -1.388040 5 C s
167 1.240989 6 C s 136 1.232074 5 C py
104 1.206748 4 Si py 14 -1.102896 1 C s
192 -1.096865 7 C s 137 0.990857 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.334676D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.171722 4 Si s 40 -3.017058 2 C px
109 2.891421 4 Si s 72 -1.614647 3 O s
10 -1.585108 1 C s 134 -1.500764 5 C s
138 -1.432506 5 C s 163 -1.411148 6 C s
167 -1.406384 6 C s 43 -1.347277 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471658D+00
MO Center= 1.6D+00, -3.4D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.912168 5 C s 167 -4.795508 6 C s
130 1.520832 5 C s 159 -1.503276 6 C s
264 -1.327910 13 H s 294 1.311222 16 H s
284 -1.283934 15 H s 304 1.270368 17 H s
274 -1.255457 14 H s 165 1.244991 6 C py
Vector 314 Occ=0.000000D+00 E= 4.478584D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.385583 7 C s 112 2.831816 4 Si pz
167 -2.791088 6 C s 138 -2.751110 5 C s
111 -2.318635 4 Si py 192 -2.247649 7 C s
188 2.206813 7 C s 14 -2.172948 1 C s
43 1.988594 2 C s 206 1.789681 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.498273D+00
MO Center= 1.5D+00, -1.4D-01, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.376415 4 Si s 93 -5.201008 4 Si s
167 -5.183007 6 C s 138 -5.131366 5 C s
134 2.891108 5 C s 163 2.892487 6 C s
196 -2.562929 7 C s 159 -1.924128 6 C s
130 -1.913957 5 C s 43 1.795032 2 C s
Vector 316 Occ=0.000000D+00 E= 4.514440D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.667021 4 Si s 14 -3.712771 1 C s
93 -2.260587 4 Si s 138 -2.259266 5 C s
167 -2.260192 6 C s 43 -1.847478 2 C s
72 1.603819 3 O s 73 1.570778 3 O px
244 1.387528 11 H s 254 1.392655 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879584D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.820066 2 C s 109 -3.347356 4 Si s
14 -2.172630 1 C s 7 -1.496429 1 C px
36 -1.328538 2 C px 24 -1.236866 1 C dxx
53 1.202013 2 C dxx 6 -1.175379 1 C s
35 1.109505 2 C s 68 1.101145 3 O s
Vector 318 Occ=0.000000D+00 E= 5.032277D+00
MO Center= 1.2D+00, 8.8D-02, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.787247 6 C dyz 162 -0.748036 6 C pz
132 -0.697415 5 C py 146 -0.669097 5 C dyz
190 0.545384 7 C py 263 -0.515465 13 H s
293 0.509797 16 H s 201 -0.473581 7 C dxy
268 0.472902 13 H pz 138 0.457134 5 C s
Vector 319 Occ=0.000000D+00 E= 5.039499D+00
MO Center= -1.5D+00, -6.0D-01, 7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.922769 11 H s 253 -0.924072 12 H s
37 0.905240 2 C py 38 0.730522 2 C pz
247 0.664695 11 H py 223 0.656343 9 H s
233 -0.655294 10 H s 258 0.642838 12 H pz
8 0.629356 1 C py 244 -0.548787 11 H s
Vector 320 Occ=0.000000D+00 E= 5.041926D+00
MO Center= 1.4D+00, -2.3D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768507 5 C px 160 -0.732712 6 C px
138 -0.703733 5 C s 286 0.681441 15 H px
306 -0.657715 17 H px 284 0.645377 15 H s
304 -0.616917 17 H s 167 0.605686 6 C s
283 -0.569900 15 H s 303 0.551389 17 H s
Vector 321 Occ=0.000000D+00 E= 5.044730D+00
MO Center= 1.5D+00, 7.9D-01, -1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.061646 4 Si s 189 -1.029139 7 C px
43 -0.934231 2 C s 196 0.911454 7 C s
346 -0.837244 21 H px 167 -0.822217 6 C s
344 -0.772950 21 H s 14 0.758903 1 C s
138 -0.721242 5 C s 343 0.704995 21 H s
Vector 322 Occ=0.000000D+00 E= 5.066837D+00
MO Center= 9.4D-01, 9.7D-01, -1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.881055 7 C py 138 0.722533 5 C s
191 0.713631 7 C pz 201 -0.695098 7 C dxy
327 0.687986 19 H py 323 -0.678535 19 H s
333 0.665835 20 H s 338 0.649159 20 H pz
167 -0.632451 6 C s 202 -0.525488 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070416D+00
MO Center= 1.6D+00, 1.8D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.192412 4 Si s 196 -1.084325 7 C s
43 0.916481 2 C s 93 -0.910792 4 Si s
189 -0.767791 7 C px 131 -0.728685 5 C px
14 -0.712047 1 C s 160 -0.714730 6 C px
192 0.673837 7 C s 283 0.662696 15 H s
Vector 324 Occ=0.000000D+00 E= 5.073029D+00
MO Center= 1.3D-01, -4.1D-01, 4.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.447534 4 Si s 14 -1.590423 1 C s
44 -1.272034 2 C px 112 1.164892 4 Si pz
111 -0.995048 4 Si py 167 -0.853357 6 C s
175 -0.805908 6 C dyz 138 -0.769527 5 C s
162 0.768557 6 C pz 39 -0.702956 2 C s
Vector 325 Occ=0.000000D+00 E= 5.086822D+00
MO Center= -1.8D+00, -5.7D-01, 6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.012824 4 Si s 68 -1.228357 3 O s
213 0.962995 8 H s 9 -0.955832 1 C pz
44 -0.886078 2 C px 22 0.792239 1 C dyz
8 0.777263 1 C py 43 -0.765912 2 C s
20 0.704310 1 C dxz 214 -0.620657 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114900D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.926707 1 C py 9 0.748585 1 C pz
237 0.707948 10 H py 228 0.684442 9 H pz
223 0.627272 9 H s 233 -0.626026 10 H s
138 0.613546 5 C s 167 -0.604430 6 C s
244 0.596499 11 H s 254 -0.596126 12 H s
Vector 327 Occ=0.000000D+00 E= 5.143829D+00
MO Center= -9.3D-01, 4.1D-02, -7.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.387813 6 C s 138 -1.345573 5 C s
66 -1.260724 3 O py 70 1.095484 3 O py
67 -1.017503 3 O pz 62 0.968829 3 O py
245 0.943587 11 H s 255 -0.942531 12 H s
71 0.882343 3 O pz 45 0.850518 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326122D+00
MO Center= -9.6D-01, 3.3D-02, -6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.331350 4 Si s 69 2.652331 3 O px
68 2.617497 3 O s 103 1.776133 4 Si px
119 -1.457538 4 Si dxx 65 -1.421715 3 O px
73 -1.370513 3 O px 196 -1.233789 7 C s
43 -1.188978 2 C s 72 -1.037307 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708986D+00
MO Center= -1.0D+00, -6.3D-02, 5.1D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.217977 2 C s 93 3.135792 4 Si s
72 -2.404361 3 O s 109 1.615196 4 Si s
69 1.527986 3 O px 192 -1.443153 7 C s
65 -1.271798 3 O px 73 -1.115644 3 O px
67 1.037466 3 O pz 103 0.972686 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.988773D+00
MO Center= -8.6D-01, 6.8D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.653026 3 O s 93 1.630341 4 Si s
80 1.535304 3 O dyz 196 1.263353 7 C s
163 -1.045917 6 C s 134 -1.031869 5 C s
86 -0.994984 3 O dyz 78 -0.914201 3 O dxz
103 0.870895 4 Si px 43 -0.776516 2 C s
Vector 331 Occ=0.000000D+00 E= 7.015202D+00
MO Center= -8.5D-01, 7.1D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.402498 3 O dxy 78 1.138272 3 O dxz
83 -0.901571 3 O dxy 84 -0.731148 3 O dxz
104 0.617215 4 Si py 243 0.514710 11 H s
105 0.505972 4 Si pz 253 -0.507295 12 H s
54 0.441196 2 C dxy 81 0.426889 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.085036D+00
MO Center= -8.7D-01, 7.6D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.899606 3 O dyy 81 -0.884471 3 O dzz
77 0.656354 3 O dxy 85 -0.639076 3 O dyy
87 0.626080 3 O dzz 78 0.568258 3 O dxz
54 -0.518847 2 C dxy 83 -0.480574 3 O dxy
55 -0.429093 2 C dxz 84 -0.415647 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.381326D+00
MO Center= -8.6D-01, 9.1D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.857196 3 O s 109 -2.127203 4 Si s
103 1.314997 4 Si px 43 -1.141665 2 C s
78 1.127441 3 O dxz 84 -1.103992 3 O dxz
77 -0.972396 3 O dxy 83 0.947973 3 O dxy
92 -0.854562 4 Si s 64 -0.825587 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443397D+00
MO Center= -8.4D-01, 7.8D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.831327 3 O px 43 1.387922 2 C s
14 -1.306471 1 C s 103 1.217305 4 Si px
35 1.047610 2 C s 92 -1.043264 4 Si s
40 1.008538 2 C px 86 1.011484 3 O dyz
72 -1.005132 3 O s 80 -0.977924 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.725990D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.365710 4 Si s 192 -4.469267 7 C s
134 -4.015674 5 C s 163 -4.017254 6 C s
92 3.197408 4 Si s 188 -2.561452 7 C s
119 -2.377617 4 Si dxx 72 -2.312409 3 O s
122 -2.210166 4 Si dyy 124 -2.219876 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832439D+00
MO Center= -2.2D+00, -4.2D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.020236 1 C s 6 5.514420 1 C s
39 3.591643 2 C s 18 -2.693869 1 C dxx
21 -2.683195 1 C dyy 23 -2.683070 1 C dzz
35 2.324165 2 C s 14 2.198451 1 C s
29 -2.154401 1 C dzz 192 2.158615 7 C s
Vector 337 Occ=0.000000D+00 E= 8.842816D+00
MO Center= -1.2D+00, -2.6D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.455566 2 C s 10 -5.746377 1 C s
35 3.258225 2 C s 192 3.175039 7 C s
6 -3.008633 1 C s 188 2.598975 7 C s
163 -2.419709 6 C s 134 -2.325524 5 C s
56 -2.250122 2 C dyy 58 -2.221155 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857143D+00
MO Center= 1.5D+00, -2.8D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.239651 5 C s 163 -6.138109 6 C s
130 4.169683 5 C s 159 -4.121413 6 C s
142 -2.281424 5 C dxx 145 -2.285827 5 C dyy
147 -2.278419 5 C dzz 171 2.251749 6 C dxx
174 2.248499 6 C dyy 176 2.257024 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869376D+00
MO Center= 3.2D-02, 9.8D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.516527 2 C s 192 -5.572875 7 C s
188 -3.334740 7 C s 163 3.286840 6 C s
35 3.202485 2 C s 134 3.184440 5 C s
109 -3.126198 4 Si s 56 -2.348942 2 C dyy
58 -2.325485 2 C dzz 53 -2.301107 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913411D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.305166 4 Si s 93 5.292342 4 Si s
92 3.582940 4 Si s 192 3.367855 7 C s
188 2.936966 7 C s 134 2.778202 5 C s
163 2.771898 6 C s 130 2.434961 5 C s
159 2.438039 6 C s 72 -2.228306 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156841D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258136 4 Si py 98 1.106357 4 Si py
101 -1.017125 4 Si py 105 1.015546 4 Si pz
95 -0.929704 4 Si py 99 0.892922 4 Si pz
102 -0.820951 4 Si pz 167 -0.822427 6 C s
138 0.790786 5 C s 96 -0.750346 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161576D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.558317 4 Si s 196 2.087480 7 C s
112 1.818503 4 Si pz 138 -1.762497 5 C s
167 -1.770931 6 C s 14 -1.661226 1 C s
111 -1.487088 4 Si py 105 -1.288212 4 Si pz
44 -1.096997 2 C px 99 -1.086342 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173870D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.238732 4 Si s 103 -1.709239 4 Si px
97 -1.412460 4 Si px 100 1.384999 4 Si px
10 -1.338226 1 C s 109 1.219941 4 Si s
94 1.165059 4 Si px 68 -1.064245 3 O s
73 -1.026081 3 O px 72 -0.839166 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792508D+01
MO Center= -8.8D-01, 8.6D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512620 3 O s 68 7.474870 3 O s
72 -4.373634 3 O s 43 3.475449 2 C s
76 -3.328771 3 O dxx 79 -3.324153 3 O dyy
81 -3.324043 3 O dzz 82 -2.899327 3 O dxx
85 -2.913164 3 O dyy 87 -2.913497 3 O dzz
Vector 345 Occ=0.000000D+00 E= 3.506697D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.212350 1 C s 6 4.400535 1 C s
39 4.079820 2 C s 109 -3.748896 4 Si s
134 -3.668906 5 C s 163 -3.643399 6 C s
2 -3.294141 1 C s 130 -2.245032 5 C s
159 -2.231959 6 C s 18 -2.032625 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518403D+01
MO Center= 9.4D-01, 1.1D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.138341 7 C s 188 4.724216 7 C s
109 4.612868 4 Si s 184 -4.170226 7 C s
211 -3.012928 7 C dzz 209 -2.962451 7 C dyy
206 -2.867046 7 C dxx 200 -2.541335 7 C dxx
203 -2.542536 7 C dyy 205 -2.543740 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526213D+01
MO Center= -2.2D-01, -4.4D-01, 7.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.503259 6 C s 10 6.160981 1 C s
134 4.246772 5 C s 192 -3.800013 7 C s
6 3.224273 1 C s 159 2.902467 6 C s
14 2.827871 1 C s 2 -2.732253 1 C s
155 -2.704639 6 C s 196 -2.137678 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526613D+01
MO Center= 1.5D+00, -3.6D-02, 6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.132276 5 C s 163 -6.424738 6 C s
130 3.812157 5 C s 126 -3.516635 5 C s
159 -3.061635 6 C s 155 2.815699 6 C s
153 -2.651190 5 C dzz 148 -2.572486 5 C dxx
151 -2.520458 5 C dyy 142 -2.149100 5 C dxx
Vector 349 Occ=0.000000D+00 E= 3.565524D+01
MO Center= -1.4D+00, -6.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.157201 2 C s 31 -4.262811 2 C s
10 -4.059946 1 C s 35 3.951068 2 C s
53 -3.536679 2 C dxx 56 -3.511461 2 C dyy
58 -3.483660 2 C dzz 109 -3.158764 4 Si s
72 -2.753200 3 O s 50 -2.639135 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814097D+01
MO Center= -8.9D-01, 8.9D-02, -1.3D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.739212 3 O s 64 5.219569 3 O s
72 -4.939767 3 O s 60 -4.417525 3 O s
43 3.896117 2 C s 93 2.895335 4 Si s
59 2.730005 3 O s 85 -2.733514 3 O dyy
87 -2.737720 3 O dzz 82 -2.706945 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451860D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.282158 4 Si s 89 1.929110 4 Si s
90 -1.637237 4 Si s 88 -1.565714 4 Si s
109 1.118909 4 Si s 92 1.107514 4 Si s
72 -0.752004 3 O s 91 0.744498 4 Si s
119 -0.695948 4 Si dxx 122 -0.648984 4 Si dyy
center of mass
--------------
x = 0.03490841 y = 0.00222585 z = -0.00124306
moments of inertia (a.u.)
------------------
727.298973259950 -191.004847548547 215.935580745783
-191.004847548547 1467.495422673607 66.063807785501
215.935580745783 66.063807785501 1448.597565409171
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.155349 -1.231691 -1.231691 2.618730
1 0 1 0 -0.223632 0.379762 0.379762 -0.983156
1 0 0 1 0.282222 -0.523423 -0.523423 1.329068
2 2 0 0 -39.382417 -350.130090 -350.130090 660.877763
2 1 1 0 1.032246 -55.912196 -55.912196 112.856639
2 1 0 1 -1.254572 63.241817 63.241817 -127.738206
2 0 2 0 -40.076494 -134.625876 -134.625876 229.175259
2 0 1 1 -0.211892 19.485687 19.485687 -39.183266
2 0 0 2 -40.040536 -140.221648 -140.221648 240.402760
Line search:
step= 1.00 grad=-9.6D-06 hess= 2.2D-06 energy= -563.891565 mode=downhill
new step= 2.17 predicted energy= -563.891568
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.06787863 -0.55547327 0.60833998
2 C 6.0000 -1.57401789 -0.70475475 0.83203185
3 O 8.0000 -0.87344968 0.08218347 -0.12472270
4 Si 14.0000 0.78406501 0.20400024 -0.23185124
5 C 6.0000 1.49529988 0.89783399 1.36515473
6 C 6.0000 1.54436864 -1.48153111 -0.57611667
7 C 6.0000 1.08248323 1.37533185 -1.66025146
8 H 1.0000 -3.62214666 -1.15233493 1.33416192
9 H 1.0000 -3.34013717 -0.88798440 -0.39294876
10 H 1.0000 -3.36865128 0.48633897 0.71536455
11 H 1.0000 -1.28614587 -1.75701923 0.73773415
12 H 1.0000 -1.31481195 -0.38357884 1.84621115
13 H 1.0000 1.32780577 0.22915637 2.21102985
14 H 1.0000 1.04914207 1.86345198 1.60709387
15 H 1.0000 2.57345624 1.04279094 1.27474094
16 H 1.0000 1.37505356 -2.18096855 0.24413796
17 H 1.0000 2.62412605 -1.39602255 -0.71193526
18 H 1.0000 1.12889991 -1.92167667 -1.48366733
19 H 1.0000 0.61751971 2.34359296 -1.47139176
20 H 1.0000 0.66090915 0.97688285 -2.58378788
21 H 1.0000 2.14885672 1.54018479 -1.82132742
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.5476193794
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7301254266 -0.9359339664 1.2787162988
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1776.5
Time prior to 1st pass: 1776.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915542004 -9.68D+02 5.72D-05 7.50D-05 1800.5
d= 0,ls=0.0,diis 2 -563.8915660706 -1.19D-05 2.56D-05 6.28D-06 1824.7
d= 0,ls=0.0,diis 3 -563.8915653613 7.09D-07 1.03D-05 1.52D-05 1849.0
d= 0,ls=0.0,diis 4 -563.8915667066 -1.35D-06 3.71D-06 6.68D-08 1873.3
d= 0,ls=0.0,diis 5 -563.8915667109 -4.31D-09 1.97D-06 6.71D-09 1897.6
Total DFT energy = -563.891566710864
One electron energy = -1575.419839934886
Coulomb energy = 669.056767744234
Exchange-Corr. energy = -62.076113899604
Nuclear repulsion energy = 404.547619379392
Numeric. integr. density = 65.999992134329
Total iterative time = 121.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609380D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911037D+01
MO Center= -8.7D-01, 8.2D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463122 3 O s
68 0.042962 3 O s 72 -0.029149 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022160D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565321 2 C s 31 0.453081 2 C s
39 0.088214 2 C s 109 -0.025664 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.015987D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565155 1 C s 2 0.453105 1 C s
10 0.067185 1 C s 6 0.031515 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014576D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453062 5 C s
134 0.070504 5 C s 130 0.027932 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014572D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453063 6 C s
163 0.070402 6 C s 159 0.027963 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014319D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453079 7 C s
192 0.069471 7 C s 188 0.028220 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263648D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566470 4 Si s 90 0.540477 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046420 4 Si s 109 0.026062 4 Si s
92 0.025089 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623365D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684624 4 Si px 94 0.401934 4 Si px
100 0.063981 4 Si px 98 0.050388 4 Si py
99 -0.042938 4 Si pz 95 0.029589 4 Si py
109 0.029611 4 Si s 96 -0.025217 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621194D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538283 4 Si pz 98 -0.423441 4 Si py
96 0.316127 4 Si pz 95 -0.248683 4 Si py
97 0.064965 4 Si px 102 0.049608 4 Si pz
101 -0.039032 4 Si py 94 0.038140 4 Si px
109 0.025820 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621097D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.539910 4 Si py 99 0.426293 4 Si pz
95 0.317044 4 Si py 96 0.250326 4 Si pz
101 0.049427 4 Si py 102 0.039019 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000233D+00
MO Center= -9.0D-01, -6.2D-02, 5.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505833 3 O s 68 0.381365 3 O s
60 -0.172698 3 O s 35 0.145452 2 C s
93 0.129193 4 Si s 59 -0.112083 3 O s
39 0.087159 2 C s 72 -0.077540 3 O s
31 -0.065049 2 C s 91 -0.056986 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.508557D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333187 1 C s 35 0.289175 2 C s
68 -0.143909 3 O s 64 -0.134259 3 O s
10 0.130307 1 C s 2 -0.124053 1 C s
93 -0.122222 4 Si s 31 -0.101092 2 C s
92 -0.087617 4 Si s 1 -0.083194 1 C s
Vector 14 Occ=2.000000D+00 E=-7.117055D-01
MO Center= 1.1D+00, 1.4D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.245161 5 C s 159 0.244718 6 C s
188 0.223518 7 C s 92 0.187000 4 Si s
91 -0.107743 4 Si s 134 0.106150 5 C s
163 0.106022 6 C s 6 0.102558 1 C s
192 0.095337 7 C s 126 -0.089341 5 C s
Vector 15 Occ=2.000000D+00 E=-6.816292D-01
MO Center= 1.6D+00, -2.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.326929 5 C s 159 -0.321195 6 C s
126 -0.117370 5 C s 155 0.115326 6 C s
134 0.113832 5 C s 163 -0.111939 6 C s
125 -0.078049 5 C s 283 0.077421 15 H s
154 0.076690 6 C s 273 0.077017 14 H s
Vector 16 Occ=2.000000D+00 E=-6.806261D-01
MO Center= 1.2D+00, 8.4D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378547 7 C s 159 -0.185450 6 C s
130 -0.174694 5 C s 184 -0.136043 7 C s
192 0.130339 7 C s 183 -0.090451 7 C s
343 0.090370 21 H s 323 0.088373 19 H s
333 0.088325 20 H s 322 0.076795 19 H s
Vector 17 Occ=2.000000D+00 E=-6.149498D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315703 2 C s 6 -0.274738 1 C s
68 -0.137560 3 O s 93 -0.132922 4 Si s
64 -0.112079 3 O s 31 -0.106559 2 C s
243 0.099373 11 H s 253 0.099362 12 H s
2 0.096442 1 C s 10 -0.089814 1 C s
Vector 18 Occ=2.000000D+00 E=-5.147803D-01
MO Center= -7.4D-01, -2.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242430 4 Si s 65 0.232525 3 O px
92 0.223313 4 Si s 69 0.218106 3 O px
109 0.169281 4 Si s 61 0.157984 3 O px
38 0.148674 2 C pz 91 -0.147460 4 Si s
37 -0.119909 2 C py 34 0.102546 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.712928D-01
MO Center= -1.7D+00, -5.9D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183244 2 C py 38 0.147879 2 C pz
243 -0.143050 11 H s 253 0.143034 12 H s
33 0.129741 2 C py 8 0.111712 1 C py
66 0.112265 3 O py 34 0.104703 2 C pz
242 -0.101972 11 H s 252 0.101960 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315188D-01
MO Center= 8.3D-01, 1.4D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292795 4 Si s 109 0.249891 4 Si s
91 -0.149291 4 Si s 161 0.140111 6 C py
133 -0.131982 5 C pz 103 0.119012 4 Si px
165 0.107896 6 C py 138 -0.107322 5 C s
167 -0.107311 6 C s 137 -0.101944 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231353D-01
MO Center= -5.1D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.174462 2 C px 7 -0.155724 1 C px
67 0.141314 3 O pz 71 0.121257 3 O pz
32 0.118229 2 C px 66 -0.113172 3 O py
40 0.110159 2 C px 3 -0.107932 1 C px
162 0.102731 6 C pz 132 -0.098788 5 C py
Vector 22 Occ=2.000000D+00 E=-4.107861D-01
MO Center= 9.8D-01, 6.3D-01, -7.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.157778 7 C py 333 -0.150482 20 H s
323 0.148928 19 H s 191 0.128658 7 C pz
186 0.113706 7 C py 332 -0.105198 20 H s
162 0.104306 6 C pz 322 0.104162 19 H s
194 0.099570 7 C py 263 -0.098510 13 H s
Vector 23 Occ=2.000000D+00 E=-4.061072D-01
MO Center= 8.5D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.145184 14 H s 313 0.144474 18 H s
162 -0.141656 6 C pz 132 0.136628 5 C py
131 -0.108822 5 C px 160 -0.104833 6 C px
158 -0.102084 6 C pz 272 0.102539 14 H s
312 0.102041 18 H s 128 0.098777 5 C py
Vector 24 Occ=2.000000D+00 E=-4.048605D-01
MO Center= -2.0D-01, -7.6D-02, 9.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.152253 8 H s 92 -0.138350 4 Si s
189 0.131949 7 C px 343 0.125207 21 H s
7 -0.113165 1 C px 212 0.109428 8 H s
9 0.104702 1 C pz 283 0.100950 15 H s
303 0.100304 17 H s 160 0.097941 6 C px
Vector 25 Occ=2.000000D+00 E=-3.958375D-01
MO Center= 1.3D+00, -3.0D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173656 6 C px 131 0.172404 5 C px
303 -0.165434 17 H s 283 0.163458 15 H s
156 -0.124263 6 C px 127 0.123389 5 C px
164 -0.117498 6 C px 302 -0.117487 17 H s
135 0.116818 5 C px 282 0.116087 15 H s
Vector 26 Occ=2.000000D+00 E=-3.874495D-01
MO Center= 7.1D-01, 5.7D-01, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.208146 7 C px 343 0.175511 21 H s
185 0.147841 7 C px 193 0.147054 7 C px
342 0.128915 21 H s 36 -0.120106 2 C px
7 0.095866 1 C px 40 -0.094876 2 C px
131 -0.087930 5 C px 283 -0.086099 15 H s
Vector 27 Occ=2.000000D+00 E=-3.838129D-01
MO Center= 1.2D+00, 3.4D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.158458 6 C pz 132 0.150236 5 C py
190 -0.139558 7 C py 333 0.131538 20 H s
323 -0.129866 19 H s 313 -0.121425 18 H s
273 0.120678 14 H s 166 0.119813 6 C pz
263 -0.114874 13 H s 293 0.114876 16 H s
Vector 28 Occ=2.000000D+00 E=-3.746226D-01
MO Center= -1.5D+00, -2.7D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.176558 8 H s 9 0.161767 1 C pz
8 -0.131050 1 C py 212 0.123911 8 H s
92 0.122666 4 Si s 65 -0.117028 3 O px
5 0.116355 1 C pz 69 -0.114344 3 O px
13 0.108935 1 C pz 233 -0.102132 10 H s
Vector 29 Occ=2.000000D+00 E=-3.691670D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174346 1 C py 223 -0.163979 9 H s
233 0.163703 10 H s 9 0.140997 1 C pz
4 0.124390 1 C py 222 -0.120420 9 H s
232 0.120225 10 H s 12 0.119601 1 C py
66 -0.116537 3 O py 70 -0.110862 3 O py
Vector 30 Occ=2.000000D+00 E=-3.184796D-01
MO Center= -3.0D-01, 2.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.217770 3 O px 65 0.197068 3 O px
191 -0.158211 7 C pz 7 0.144610 1 C px
61 0.134564 3 O px 72 -0.132278 3 O s
105 0.131648 4 Si pz 190 0.129291 7 C py
195 -0.125244 7 C pz 36 -0.120525 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159275D-01
MO Center= 3.8D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.163135 6 C py 104 0.150591 4 Si py
133 -0.146014 5 C pz 165 -0.129929 6 C py
105 0.121304 4 Si pz 66 0.120072 3 O py
70 0.119313 3 O py 137 -0.116495 5 C pz
157 -0.107087 6 C py 101 0.100239 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.901671D-01
MO Center= 2.1D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.204896 2 C s 69 -0.174226 3 O px
65 -0.161809 3 O px 71 -0.151900 3 O pz
14 -0.149992 1 C s 67 -0.145625 3 O pz
191 -0.145811 7 C pz 195 -0.122342 7 C pz
190 0.119461 7 C py 70 0.118433 3 O py
Vector 33 Occ=2.000000D+00 E=-2.697333D-01
MO Center= -1.9D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252959 3 O py 66 0.251506 3 O py
67 0.202739 3 O pz 71 0.203742 3 O pz
62 0.173850 3 O py 63 0.140132 3 O pz
161 0.129377 6 C py 133 0.121626 5 C pz
120 -0.111359 4 Si dxy 165 0.107523 6 C py
Vector 34 Occ=0.000000D+00 E=-1.341242D-02
MO Center= 1.0D+00, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.036758 4 Si s 14 1.456441 1 C s
285 -1.079227 15 H s 305 -1.082445 17 H s
265 -0.939268 13 H s 295 -0.935532 16 H s
345 -0.910103 21 H s 110 0.814652 4 Si px
275 -0.791077 14 H s 315 -0.785421 18 H s
Vector 35 Occ=0.000000D+00 E= 3.109885D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.847307 1 C s 109 -3.945625 4 Si s
215 -1.409154 8 H s 345 1.367090 21 H s
110 -1.134599 4 Si px 285 1.110851 15 H s
305 1.116185 17 H s 196 -1.043283 7 C s
245 -0.921192 11 H s 255 -0.921135 12 H s
Vector 36 Occ=0.000000D+00 E= 9.315111D-03
MO Center= 6.7D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.863908 6 C s 138 2.822567 5 C s
275 -1.647729 14 H s 315 1.639029 18 H s
295 0.992048 16 H s 305 0.994740 17 H s
285 -0.985725 15 H s 265 -0.963906 13 H s
111 0.947367 4 Si py 245 0.791300 11 H s
Vector 37 Occ=0.000000D+00 E= 9.846584D-03
MO Center= -4.7D-01, 2.0D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.527419 1 C s 43 -2.286538 2 C s
196 2.173451 7 C s 325 -1.457693 19 H s
335 -1.459530 20 H s 265 1.284924 13 H s
295 1.257108 16 H s 138 -1.249455 5 C s
167 -1.157463 6 C s 225 -1.155532 9 H s
Vector 38 Occ=0.000000D+00 E= 2.698423D-02
MO Center= 8.0D-01, 1.4D-01, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.712353 1 C s 43 -4.605469 2 C s
109 4.437879 4 Si s 196 -4.126366 7 C s
285 -2.434051 15 H s 305 -2.421493 17 H s
245 1.252534 11 H s 255 1.257753 12 H s
325 1.195714 19 H s 335 1.189406 20 H s
Vector 39 Occ=0.000000D+00 E= 3.027145D-02
MO Center= 3.9D-02, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.814711 21 H s 215 2.308872 8 H s
112 2.205491 4 Si pz 109 2.164878 4 Si s
275 -2.083022 14 H s 315 -2.067927 18 H s
111 -1.783357 4 Si py 196 -1.788197 7 C s
14 -1.534108 1 C s 44 -1.453893 2 C px
Vector 40 Occ=0.000000D+00 E= 3.491479D-02
MO Center= -2.5D-01, -3.3D-01, 3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.652549 6 C s 138 3.587280 5 C s
245 -2.410379 11 H s 255 2.418616 12 H s
305 2.208237 17 H s 285 -2.194897 15 H s
225 -1.726590 9 H s 235 1.691830 10 H s
265 -1.286408 13 H s 295 1.263575 16 H s
Vector 41 Occ=0.000000D+00 E= 3.861054D-02
MO Center= 2.1D-01, 3.6D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.769197 19 H s 335 -2.766358 20 H s
138 2.473820 5 C s 167 -2.378368 6 C s
315 -1.907912 18 H s 275 1.859105 14 H s
255 -1.829972 12 H s 245 1.805157 11 H s
111 -1.745521 4 Si py 112 -1.433302 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.137469D-02
MO Center= 1.5D-02, -4.8D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.928202 1 C s 43 -6.804857 2 C s
44 2.773802 2 C px 265 -2.545413 13 H s
295 -2.483361 16 H s 109 -2.373265 4 Si s
275 2.208134 14 H s 315 2.180464 18 H s
245 1.829543 11 H s 255 1.804116 12 H s
Vector 43 Occ=0.000000D+00 E= 5.018793D-02
MO Center= -1.4D+00, -5.0D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.737254 4 Si s 43 -8.125999 2 C s
14 3.629874 1 C s 215 -3.645196 8 H s
196 -3.132598 7 C s 275 -2.380878 14 H s
315 -2.326241 18 H s 255 1.483100 12 H s
245 1.433560 11 H s 225 1.230845 9 H s
Vector 44 Occ=0.000000D+00 E= 5.923426D-02
MO Center= 4.9D-01, 5.4D-01, -6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.758523 4 Si s 43 -6.119750 2 C s
345 -4.250489 21 H s 14 3.593807 1 C s
167 -2.965730 6 C s 138 -2.939721 5 C s
112 2.187164 4 Si pz 295 -2.174655 16 H s
265 -2.119136 13 H s 215 2.064392 8 H s
Vector 45 Occ=0.000000D+00 E= 6.290697D-02
MO Center= 2.6D-01, -6.8D-02, 7.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.862244 17 H s 285 3.824623 15 H s
225 -2.371118 9 H s 235 2.358505 10 H s
275 -1.822466 14 H s 315 1.823583 18 H s
295 1.662333 16 H s 265 -1.644125 13 H s
168 1.375457 6 C px 139 -1.365727 5 C px
Vector 46 Occ=0.000000D+00 E= 7.116226D-02
MO Center= 1.6D-01, 6.1D-01, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.825501 20 H s 325 -3.787912 19 H s
315 -3.644867 18 H s 275 3.625810 14 H s
255 -2.173779 12 H s 245 2.155004 11 H s
138 -1.992611 5 C s 167 1.867686 6 C s
265 -1.717519 13 H s 295 1.699778 16 H s
Vector 47 Occ=0.000000D+00 E= 7.177874D-02
MO Center= 3.5D-01, -5.3D-02, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.305377 4 Si s 43 -2.623099 2 C s
72 2.411486 3 O s 110 1.974748 4 Si px
295 -1.585271 16 H s 345 -1.588243 21 H s
265 -1.485032 13 H s 106 1.391814 4 Si px
285 1.384456 15 H s 305 1.351780 17 H s
Vector 48 Occ=0.000000D+00 E= 7.342634D-02
MO Center= 1.7D+00, 1.8D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.614758 4 Si s 138 -7.220941 5 C s
167 -7.125478 6 C s 110 5.854579 4 Si px
196 -4.097004 7 C s 285 -3.989465 15 H s
305 -3.945685 17 H s 14 -3.214881 1 C s
345 -2.108270 21 H s 169 -1.948674 6 C py
Vector 49 Occ=0.000000D+00 E= 7.637664D-02
MO Center= -4.6D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.742127 11 H s 255 -4.730075 12 H s
265 4.484660 13 H s 295 -4.385003 16 H s
225 -3.043735 9 H s 235 3.049236 10 H s
167 2.615132 6 C s 45 2.301057 2 C py
138 -2.193939 5 C s 46 1.802950 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.251597D-02
MO Center= -3.8D-01, -2.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.964833 4 Si s 110 4.698388 4 Si px
43 4.371616 2 C s 14 -3.593494 1 C s
345 -2.834322 21 H s 196 -2.611318 7 C s
46 -2.504688 2 C pz 138 -2.252335 5 C s
167 -2.185946 6 C s 45 2.013158 2 C py
Vector 51 Occ=0.000000D+00 E= 9.244715D-02
MO Center= 2.3D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.462209 4 Si pz 111 -10.055364 4 Si py
109 8.366344 4 Si s 14 -7.009088 1 C s
44 -3.977426 2 C px 167 -3.975644 6 C s
196 3.954571 7 C s 138 -3.923194 5 C s
335 3.919777 20 H s 265 -3.876985 13 H s
Vector 52 Occ=0.000000D+00 E= 9.621026D-02
MO Center= 4.4D-01, -3.5D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.022504 2 C s 110 5.919093 4 Si px
109 3.672827 4 Si s 14 -3.592852 1 C s
345 -3.158056 21 H s 112 -2.911970 4 Si pz
315 -2.170580 18 H s 15 -2.101030 1 C px
111 1.949952 4 Si py 275 -1.855249 14 H s
Vector 53 Occ=0.000000D+00 E= 9.678806D-02
MO Center= -4.8D-02, 4.0D-02, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.977635 4 Si py 112 4.929819 4 Si pz
275 -3.233717 14 H s 315 3.050878 18 H s
295 2.098711 16 H s 265 -1.826777 13 H s
325 -1.813890 19 H s 335 1.816531 20 H s
225 1.090298 9 H s 235 -1.049724 10 H s
Vector 54 Occ=0.000000D+00 E= 1.008266D-01
MO Center= 7.8D-01, 4.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.800690 4 Si s 112 4.322257 4 Si pz
138 -4.143350 5 C s 167 -3.871154 6 C s
196 -3.627179 7 C s 110 3.070657 4 Si px
141 2.975923 5 C pz 265 -2.944797 13 H s
169 -2.927099 6 C py 43 -2.875953 2 C s
Vector 55 Occ=0.000000D+00 E= 1.031810D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.241551 6 C s 138 4.993706 5 C s
111 -2.995479 4 Si py 295 -2.551665 16 H s
169 -2.397197 6 C py 112 -2.366471 4 Si pz
285 -2.368881 15 H s 265 2.276546 13 H s
141 -2.207016 5 C pz 305 2.190358 17 H s
Vector 56 Occ=0.000000D+00 E= 1.123485D-01
MO Center= -5.1D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.538818 1 C s 109 11.863420 4 Si s
43 -7.641580 2 C s 15 3.064329 1 C px
44 2.948538 2 C px 245 -2.657183 11 H s
255 -2.581698 12 H s 112 2.230917 4 Si pz
315 -1.979580 18 H s 275 -1.962028 14 H s
Vector 57 Occ=0.000000D+00 E= 1.211209D-01
MO Center= -1.8D+00, -2.2D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.776240 4 Si s 14 -10.154842 1 C s
44 -8.461725 2 C px 43 8.315821 2 C s
15 -5.701359 1 C px 225 -2.902748 9 H s
235 -2.766457 10 H s 17 -2.670208 1 C pz
345 -2.395416 21 H s 265 -2.238697 13 H s
Vector 58 Occ=0.000000D+00 E= 1.238807D-01
MO Center= -7.3D-01, -4.7D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.972016 4 Si py 235 -3.594916 10 H s
225 3.416249 9 H s 16 3.352208 1 C py
112 3.317969 4 Si pz 305 2.919024 17 H s
285 -2.790615 15 H s 17 2.498249 1 C pz
45 -2.417599 2 C py 168 -2.262956 6 C px
Vector 59 Occ=0.000000D+00 E= 1.281200D-01
MO Center= 1.3D-01, -8.9D-02, 1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.201714 4 Si s 43 -11.447596 2 C s
110 4.562848 4 Si px 345 -4.257927 21 H s
285 -4.081297 15 H s 305 -4.044483 17 H s
167 -3.547659 6 C s 138 -3.483904 5 C s
255 3.375113 12 H s 245 3.337791 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357218D-01
MO Center= -9.0D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.458451 1 C s 196 -5.589804 7 C s
265 3.084595 13 H s 215 -3.062812 8 H s
295 3.046355 16 H s 245 2.892851 11 H s
255 2.906494 12 H s 110 2.409413 4 Si px
285 -2.417056 15 H s 305 -2.371335 17 H s
Vector 61 Occ=0.000000D+00 E= 1.413773D-01
MO Center= 4.7D-01, -5.7D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.126369 5 C s 167 -10.994333 6 C s
111 -5.415926 4 Si py 112 -4.607180 4 Si pz
295 2.960807 16 H s 265 -2.913708 13 H s
245 2.897034 11 H s 255 -2.910164 12 H s
335 -1.935402 20 H s 325 1.904017 19 H s
Vector 62 Occ=0.000000D+00 E= 1.467137D-01
MO Center= -2.6D-01, 6.2D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 6.585939 6 C s 138 -5.241640 5 C s
335 5.008596 20 H s 112 4.978568 4 Si pz
325 -4.943664 19 H s 275 -3.786612 14 H s
111 3.426686 4 Si py 235 -3.303691 10 H s
245 3.271690 11 H s 225 3.128655 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468314D-01
MO Center= -7.2D-01, -4.1D-01, 8.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.245499 1 C s 44 9.326900 2 C px
43 -8.944026 2 C s 109 8.390834 4 Si s
138 -7.300171 5 C s 110 6.113455 4 Si px
167 -5.308293 6 C s 315 5.018597 18 H s
111 4.744321 4 Si py 215 -4.184297 8 H s
Vector 64 Occ=0.000000D+00 E= 1.483224D-01
MO Center= 1.1D+00, 5.1D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.890788 2 C s 196 -14.346629 7 C s
14 -10.760786 1 C s 112 -7.146725 4 Si pz
111 6.439045 4 Si py 167 5.296642 6 C s
110 5.062120 4 Si px 138 4.499595 5 C s
335 3.360884 20 H s 305 -2.972913 17 H s
Vector 65 Occ=0.000000D+00 E= 1.536356D-01
MO Center= -9.5D-01, 3.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.145917 1 C s 43 -9.856181 2 C s
109 6.423568 4 Si s 110 4.880837 4 Si px
44 4.110558 2 C px 215 4.027143 8 H s
15 4.002174 1 C px 167 -3.865111 6 C s
196 -3.872514 7 C s 138 -3.805683 5 C s
Vector 66 Occ=0.000000D+00 E= 1.581900D-01
MO Center= 7.7D-01, -5.0D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.728525 2 C s 14 -12.670348 1 C s
112 -8.273113 4 Si pz 111 8.187571 4 Si py
345 -6.106971 21 H s 109 5.778202 4 Si s
295 5.690204 16 H s 265 5.645608 13 H s
245 -5.199983 11 H s 110 4.967027 4 Si px
Vector 67 Occ=0.000000D+00 E= 1.585221D-01
MO Center= 8.5D-01, -1.1D-01, 5.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.659311 14 H s 315 6.469271 18 H s
255 6.359540 12 H s 112 6.102303 4 Si pz
245 -5.020090 11 H s 140 4.565711 5 C py
111 4.271684 4 Si py 170 3.838726 6 C pz
43 -3.387795 2 C s 305 3.236791 17 H s
Vector 68 Occ=0.000000D+00 E= 1.669094D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.050376 5 C s 167 -11.058328 6 C s
169 -4.942046 6 C py 141 -4.298630 5 C pz
45 -3.705978 2 C py 140 -3.616581 5 C py
315 -3.232315 18 H s 275 3.060761 14 H s
46 -2.987216 2 C pz 170 -2.773620 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.708072D-01
MO Center= -1.2D+00, -8.7D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.819612 2 C s 109 -17.642873 4 Si s
14 -13.614737 1 C s 196 12.032772 7 C s
345 4.996356 21 H s 197 -4.078307 7 C px
275 3.994720 14 H s 112 3.603134 4 Si pz
315 3.553203 18 H s 215 3.384683 8 H s
Vector 70 Occ=0.000000D+00 E= 1.721539D-01
MO Center= 9.2D-01, 4.0D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 38.375826 4 Si s 138 -13.050308 5 C s
14 -10.013004 1 C s 196 -9.173967 7 C s
112 8.591198 4 Si pz 167 -8.008548 6 C s
140 7.294888 5 C py 111 -6.862455 4 Si py
275 -5.294624 14 H s 305 -5.153788 17 H s
Vector 71 Occ=0.000000D+00 E= 1.724139D-01
MO Center= 9.0D-01, -4.7D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 42.201681 4 Si s 167 -13.694500 6 C s
196 -10.821901 7 C s 14 -9.630876 1 C s
138 -8.869672 5 C s 112 8.574373 4 Si pz
170 -7.263795 6 C pz 111 -7.014717 4 Si py
315 -5.460702 18 H s 285 -5.208068 15 H s
Vector 72 Occ=0.000000D+00 E= 1.815271D-01
MO Center= 1.1D+00, 7.2D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.781597 4 Si s 112 18.631635 4 Si pz
167 -15.898484 6 C s 138 -15.470835 5 C s
111 -15.371206 4 Si py 14 -13.048058 1 C s
196 11.032103 7 C s 44 -8.714715 2 C px
325 6.069974 19 H s 335 5.780202 20 H s
Vector 73 Occ=0.000000D+00 E= 1.836019D-01
MO Center= 5.1D-01, 2.7D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.760444 4 Si px 197 -4.916061 7 C px
106 -3.808973 4 Si px 139 -3.391760 5 C px
168 -3.360449 6 C px 44 -2.986577 2 C px
109 2.876797 4 Si s 15 2.714113 1 C px
72 -1.573990 3 O s 225 1.437291 9 H s
Vector 74 Occ=0.000000D+00 E= 1.845100D-01
MO Center= 3.4D-01, -2.5D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.811057 17 H s 285 6.591667 15 H s
265 -4.404895 13 H s 168 4.183151 6 C px
139 -4.013363 5 C px 245 -3.816377 11 H s
295 3.805871 16 H s 255 3.627580 12 H s
45 -3.594193 2 C py 138 -3.468573 5 C s
Vector 75 Occ=0.000000D+00 E= 1.870739D-01
MO Center= 2.8D-01, -5.0D-02, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 75.945727 4 Si s 138 -24.531014 5 C s
167 -24.455798 6 C s 43 -17.354604 2 C s
112 10.997492 4 Si pz 111 -8.915451 4 Si py
169 -8.242268 6 C py 141 7.722709 5 C pz
196 -6.246126 7 C s 295 -5.971670 16 H s
Vector 76 Occ=0.000000D+00 E= 1.921304D-01
MO Center= -2.2D-01, 5.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.865460 5 C s 167 -7.492448 6 C s
335 -5.614074 20 H s 325 5.366345 19 H s
245 2.920577 11 H s 255 -2.783357 12 H s
315 2.762151 18 H s 198 -2.703525 7 C py
275 -2.694780 14 H s 45 2.584469 2 C py
Vector 77 Occ=0.000000D+00 E= 1.974165D-01
MO Center= 7.0D-01, -6.5D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.320543 16 H s 265 6.133678 13 H s
111 -4.625269 4 Si py 245 4.591554 11 H s
255 -4.562445 12 H s 138 -3.677379 5 C s
112 -3.302149 4 Si pz 167 2.957671 6 C s
45 2.643815 2 C py 170 2.585501 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.034791D-01
MO Center= -1.0D-01, -1.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.143808 1 C s 109 -28.023796 4 Si s
112 -20.702003 4 Si pz 43 -19.559751 2 C s
167 18.521150 6 C s 138 18.073012 5 C s
111 16.859766 4 Si py 44 15.815384 2 C px
196 -14.187974 7 C s 15 7.471505 1 C px
Vector 79 Occ=0.000000D+00 E= 2.092895D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.511552 11 H s 255 -5.482779 12 H s
45 4.047929 2 C py 225 -3.648962 9 H s
235 3.664267 10 H s 46 3.271812 2 C pz
295 -2.743922 16 H s 265 2.713080 13 H s
16 -2.068640 1 C py 111 -1.908915 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144649D-01
MO Center= 1.3D-01, -2.6D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.422672 4 Si pz 109 23.997058 4 Si s
196 23.742980 7 C s 111 -23.413461 4 Si py
167 -14.522186 6 C s 138 -14.354245 5 C s
44 -14.262458 2 C px 14 -13.529236 1 C s
43 -9.614150 2 C s 265 -6.661013 13 H s
Vector 81 Occ=0.000000D+00 E= 2.255517D-01
MO Center= 5.4D-01, -4.0D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.843660 4 Si py 274 -2.781643 14 H s
314 2.760163 18 H s 275 -2.598592 14 H s
225 2.561072 9 H s 235 -2.555217 10 H s
315 2.553808 18 H s 112 2.391434 4 Si pz
140 2.368189 5 C py 139 -2.289170 5 C px
Vector 82 Occ=0.000000D+00 E= 2.388208D-01
MO Center= -1.8D-01, -1.5D-03, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.640116 4 Si s 14 -25.444854 1 C s
43 23.239980 2 C s 15 -8.401946 1 C px
44 -8.090562 2 C px 196 -7.656420 7 C s
110 6.457697 4 Si px 72 -5.943815 3 O s
345 -4.849869 21 H s 112 -4.768476 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.434460D-01
MO Center= -1.0D+00, -5.0D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.341803 2 C s 14 -12.114948 1 C s
109 -9.499416 4 Si s 112 -7.784820 4 Si pz
111 7.368898 4 Si py 196 -6.389553 7 C s
167 5.654704 6 C s 138 5.062662 5 C s
110 4.372051 4 Si px 15 -3.549128 1 C px
Vector 84 Occ=0.000000D+00 E= 2.452349D-01
MO Center= 1.8D-01, -2.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 54.389811 4 Si s 43 -26.536839 2 C s
14 22.339957 1 C s 167 -13.210733 6 C s
138 -12.870521 5 C s 196 -8.242312 7 C s
110 7.703814 4 Si px 44 7.296008 2 C px
15 6.316848 1 C px 169 -5.701057 6 C py
Vector 85 Occ=0.000000D+00 E= 2.468024D-01
MO Center= -2.5D-01, 4.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.200101 4 Si py 112 10.745439 4 Si pz
138 -6.305660 5 C s 45 -5.099570 2 C py
167 4.712966 6 C s 275 -4.555363 14 H s
315 4.339514 18 H s 141 4.092993 5 C pz
46 -4.058122 2 C pz 325 -3.829408 19 H s
Vector 86 Occ=0.000000D+00 E= 2.724938D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 44.104846 4 Si s 14 -17.649368 1 C s
44 -15.468351 2 C px 167 -10.550011 6 C s
138 -10.441828 5 C s 112 5.411763 4 Si pz
72 5.215877 3 O s 15 -4.952995 1 C px
110 -4.424861 4 Si px 111 -4.398461 4 Si py
Vector 87 Occ=0.000000D+00 E= 2.948135D-01
MO Center= -2.3D+00, -3.0D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.985497 1 C s 43 -21.699219 2 C s
109 16.184490 4 Si s 10 7.431939 1 C s
167 -7.017936 6 C s 138 -6.840981 5 C s
196 6.251501 7 C s 112 5.841873 4 Si pz
111 -4.716153 4 Si py 214 -4.395352 8 H s
Vector 88 Occ=0.000000D+00 E= 3.040952D-01
MO Center= -6.2D-01, -7.6D-02, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.429707 2 C s 109 -15.309193 4 Si s
14 -13.966798 1 C s 39 9.792421 2 C s
196 7.601066 7 C s 72 -4.161441 3 O s
75 -3.340626 3 O pz 245 -3.327580 11 H s
255 -3.331351 12 H s 244 -3.266565 11 H s
Vector 89 Occ=0.000000D+00 E= 3.141971D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.951985 5 C s 167 -26.735484 6 C s
169 -7.795309 6 C py 141 -7.114448 5 C pz
111 -5.580880 4 Si py 284 -4.613965 15 H s
112 -4.584926 4 Si pz 304 4.559302 17 H s
107 -4.273078 4 Si py 140 -3.988013 5 C py
Vector 90 Occ=0.000000D+00 E= 3.207882D-01
MO Center= 2.2D-01, 8.7D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.824367 4 Si s 196 -14.845395 7 C s
14 -12.482334 1 C s 44 -8.583536 2 C px
72 -5.214061 3 O s 167 -3.980265 6 C s
93 3.677568 4 Si s 112 3.483854 4 Si pz
324 3.473214 19 H s 334 3.359963 20 H s
Vector 91 Occ=0.000000D+00 E= 3.289278D-01
MO Center= -2.5D-01, 1.9D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.201738 5 C s 245 -2.956319 11 H s
255 2.844179 12 H s 45 -2.819645 2 C py
74 2.792227 3 O py 108 -2.676694 4 Si pz
107 -2.535123 4 Si py 75 2.233593 3 O pz
112 -2.167008 4 Si pz 46 -2.129292 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.326071D-01
MO Center= 1.1D+00, 6.7D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.429028 7 C s 138 -25.049571 5 C s
167 -25.100242 6 C s 14 -22.215806 1 C s
112 19.084581 4 Si pz 109 18.038993 4 Si s
111 -15.639100 4 Si py 44 -10.731552 2 C px
199 9.735145 7 C pz 198 -7.775644 7 C py
Vector 93 Occ=0.000000D+00 E= 3.515947D-01
MO Center= -5.9D-01, 4.1D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.944574 2 C s 196 -15.949246 7 C s
14 7.358250 1 C s 112 -7.045704 4 Si pz
109 -6.843697 4 Si s 111 5.692387 4 Si py
44 5.052084 2 C px 73 3.861235 3 O px
192 -3.826269 7 C s 110 3.513467 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.591555D-01
MO Center= 4.1D-01, -1.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.256473 5 C s 167 13.157864 6 C s
93 -9.637358 4 Si s 14 -9.526266 1 C s
109 -9.454287 4 Si s 196 7.056350 7 C s
44 -4.447505 2 C px 43 4.357746 2 C s
274 -3.760758 14 H s 192 3.736827 7 C s
Vector 95 Occ=0.000000D+00 E= 3.647563D-01
MO Center= 7.4D-01, 3.6D-03, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.780920 6 C s 138 13.322592 5 C s
111 -3.814256 4 Si py 112 -3.090840 4 Si pz
325 3.039281 19 H s 335 -3.049119 20 H s
107 2.799718 4 Si py 265 -2.700710 13 H s
294 2.699830 16 H s 295 2.704180 16 H s
Vector 96 Occ=0.000000D+00 E= 3.751273D-01
MO Center= 9.4D-01, -1.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.742984 4 Si s 138 -19.128855 5 C s
167 -18.730467 6 C s 43 -15.082626 2 C s
14 -11.079288 1 C s 112 10.648838 4 Si pz
72 8.835691 3 O s 111 -8.660785 4 Si py
44 -8.323819 2 C px 106 7.223725 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.853057D-01
MO Center= -1.3D-01, 1.8D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486099 2 C s 109 -13.364826 4 Si s
72 -6.383394 3 O s 14 -4.821757 1 C s
196 3.509764 7 C s 108 -3.311672 4 Si pz
112 -3.059114 4 Si pz 107 2.840823 4 Si py
106 2.819065 4 Si px 111 2.651193 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.968623D-01
MO Center= 1.1D-02, -4.7D-02, 5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.623009 5 C s 167 -7.232537 6 C s
107 -3.825241 4 Si py 45 -3.505168 2 C py
108 -3.175788 4 Si pz 111 -2.975301 4 Si py
46 -2.821064 2 C pz 169 -2.628148 6 C py
112 -2.553784 4 Si pz 74 2.439535 3 O py
Vector 99 Occ=0.000000D+00 E= 4.068148D-01
MO Center= -9.0D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.768941 7 C s 138 13.416821 5 C s
167 13.470243 6 C s 109 -8.899784 4 Si s
112 -5.579185 4 Si pz 73 -5.478053 3 O px
110 -4.738389 4 Si px 111 4.520722 4 Si py
43 -3.597747 2 C s 344 3.402437 21 H s
Vector 100 Occ=0.000000D+00 E= 4.315919D-01
MO Center= -6.2D-01, -3.4D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.820212 2 C s 14 20.050307 1 C s
93 -14.160820 4 Si s 72 10.149509 3 O s
110 -7.829758 4 Si px 109 -7.071428 4 Si s
196 6.765776 7 C s 10 6.024681 1 C s
106 5.720542 4 Si px 44 4.959155 2 C px
Vector 101 Occ=0.000000D+00 E= 4.406241D-01
MO Center= 9.4D-01, 1.7D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 21.640162 4 Si s 109 18.567914 4 Si s
72 -10.529365 3 O s 43 -9.312386 2 C s
14 8.625619 1 C s 110 7.507053 4 Si px
106 -6.862766 4 Si px 73 -6.117980 3 O px
138 -4.452005 5 C s 167 -4.463772 6 C s
Vector 102 Occ=0.000000D+00 E= 4.465818D-01
MO Center= -1.4D+00, -2.9D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.242946 6 C s 138 6.044907 5 C s
134 -4.693603 5 C s 163 4.612083 6 C s
107 2.723235 4 Si py 295 2.658674 16 H s
111 -2.613307 4 Si py 265 -2.613549 13 H s
255 2.510546 12 H s 245 -2.479365 11 H s
Vector 103 Occ=0.000000D+00 E= 4.513975D-01
MO Center= -1.1D+00, 9.7D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.635056 7 C s 43 -12.808762 2 C s
109 12.190284 4 Si s 112 9.839552 4 Si pz
167 -8.359065 6 C s 138 -8.245629 5 C s
111 -8.169247 4 Si py 39 -6.664127 2 C s
72 6.387531 3 O s 14 5.466943 1 C s
Vector 104 Occ=0.000000D+00 E= 4.663602D-01
MO Center= 1.3D-01, 7.4D-02, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.578932 4 Si py 134 4.330307 5 C s
163 -4.279937 6 C s 112 3.951994 4 Si pz
245 -3.652986 11 H s 255 3.645926 12 H s
45 -3.379735 2 C py 138 -3.080651 5 C s
167 2.923404 6 C s 46 -2.680964 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.028755D-01
MO Center= -3.8D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.823300 4 Si py 112 2.715583 4 Si pz
325 -1.921326 19 H s 335 1.898437 20 H s
305 1.813496 17 H s 285 -1.746887 15 H s
244 -1.715242 11 H s 254 1.718633 12 H s
168 -1.675567 6 C px 139 1.649406 5 C px
Vector 106 Occ=0.000000D+00 E= 5.056742D-01
MO Center= 1.4D+00, 2.2D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.250007 1 C s 109 -9.193061 4 Si s
196 -8.791549 7 C s 43 -8.278870 2 C s
138 7.432634 5 C s 167 7.314716 6 C s
112 -6.046927 4 Si pz 44 5.829369 2 C px
111 5.143683 4 Si py 108 -3.088860 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.136834D-01
MO Center= 4.6D-01, 3.4D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.260962 2 C s 10 -3.728429 1 C s
109 2.820770 4 Si s 197 2.621976 7 C px
43 2.586063 2 C s 335 2.541487 20 H s
315 -2.309991 18 H s 14 -2.239587 1 C s
72 -2.183613 3 O s 139 -2.143339 5 C px
Vector 108 Occ=0.000000D+00 E= 5.145329D-01
MO Center= 1.3D+00, 1.8D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.144938 6 C pz 140 3.094796 5 C py
198 -2.751263 7 C py 295 -2.484897 16 H s
324 2.393617 19 H s 167 -2.322841 6 C s
325 2.290525 19 H s 265 2.262761 13 H s
274 -2.259242 14 H s 294 -2.147262 16 H s
Vector 109 Occ=0.000000D+00 E= 5.161978D-01
MO Center= 2.5D-01, -3.2D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.126383 4 Si s 10 10.914433 1 C s
192 -8.356989 7 C s 72 -7.826688 3 O s
138 6.918888 5 C s 167 6.673431 6 C s
39 -5.342951 2 C s 196 -4.737797 7 C s
14 4.590815 1 C s 163 -4.005180 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234515D-01
MO Center= 8.4D-01, 3.3D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.875453 4 Si s 138 -9.570128 5 C s
111 -8.900339 4 Si py 14 -8.673655 1 C s
112 7.853613 4 Si pz 163 6.219107 6 C s
107 5.485949 4 Si py 93 -4.513626 4 Si s
44 -4.020890 2 C px 10 -3.183512 1 C s
Vector 111 Occ=0.000000D+00 E= 5.235484D-01
MO Center= 1.0D+00, -1.2D-03, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.592410 6 C s 112 -8.073728 4 Si pz
109 -7.404564 4 Si s 14 5.974872 1 C s
108 5.697427 4 Si pz 134 -5.606142 5 C s
138 -4.407126 5 C s 265 3.105933 13 H s
93 3.006843 4 Si s 137 2.939505 5 C pz
Vector 112 Occ=0.000000D+00 E= 5.332355D-01
MO Center= 3.7D-01, -2.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.766210 6 C s 134 7.654294 5 C s
138 4.057548 5 C s 167 -3.933053 6 C s
305 3.870385 17 H s 285 -3.771380 15 H s
107 -3.027468 4 Si py 111 2.744699 4 Si py
168 -2.738198 6 C px 139 2.677975 5 C px
Vector 113 Occ=0.000000D+00 E= 5.399008D-01
MO Center= -1.4D+00, -1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.116245 1 C s 43 -13.096105 2 C s
109 -12.121769 4 Si s 10 6.774918 1 C s
44 6.736728 2 C px 72 5.666337 3 O s
112 -4.876468 4 Si pz 93 -4.332972 4 Si s
111 3.943381 4 Si py 134 -3.479616 5 C s
Vector 114 Occ=0.000000D+00 E= 5.464411D-01
MO Center= 3.5D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.843282 6 C s 138 3.599837 5 C s
111 -2.600510 4 Si py 314 -2.339059 18 H s
274 2.324180 14 H s 134 -2.301519 5 C s
163 2.298905 6 C s 45 1.918185 2 C py
325 1.861900 19 H s 169 -1.838946 6 C py
Vector 115 Occ=0.000000D+00 E= 5.535124D-01
MO Center= -1.2D+00, -4.4D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.345164 4 Si s 14 -8.594847 1 C s
39 -7.327961 2 C s 192 -6.961171 7 C s
112 6.855483 4 Si pz 93 5.789683 4 Si s
111 -5.486403 4 Si py 196 5.499198 7 C s
138 -4.917985 5 C s 44 -4.733605 2 C px
Vector 116 Occ=0.000000D+00 E= 5.620100D-01
MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.147758 4 Si s 192 -9.255069 7 C s
10 6.969015 1 C s 39 -6.577619 2 C s
14 -3.667641 1 C s 163 -3.373016 6 C s
134 -3.295262 5 C s 112 3.081298 4 Si pz
188 2.922334 7 C s 109 -2.659993 4 Si s
Vector 117 Occ=0.000000D+00 E= 5.667498D-01
MO Center= 7.1D-01, 8.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.758373 4 Si s 167 -9.008695 6 C s
138 -8.909009 5 C s 93 7.216171 4 Si s
39 -6.519240 2 C s 14 -6.325118 1 C s
192 6.096846 7 C s 44 -4.598776 2 C px
15 -2.902157 1 C px 73 -2.912833 3 O px
Vector 118 Occ=0.000000D+00 E= 5.704398D-01
MO Center= -7.2D-01, -5.1D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.081046 4 Si s 196 -9.594052 7 C s
192 7.529499 7 C s 134 7.207929 5 C s
93 -7.000442 4 Si s 163 6.185161 6 C s
112 -5.365772 4 Si pz 14 5.062895 1 C s
111 5.015556 4 Si py 39 -4.356837 2 C s
Vector 119 Occ=0.000000D+00 E= 5.713143D-01
MO Center= 1.9D-01, 2.7D-04, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.410887 4 Si s 163 4.271466 6 C s
315 -3.208600 18 H s 275 2.966354 14 H s
112 -2.647051 4 Si pz 255 -2.370120 12 H s
325 -2.367552 19 H s 198 2.293227 7 C py
46 1.932325 2 C pz 196 -1.856941 7 C s
Vector 120 Occ=0.000000D+00 E= 5.728665D-01
MO Center= -4.2D-01, -1.2D-02, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.330328 10 H s 295 2.330619 16 H s
225 2.314764 9 H s 265 -2.314958 13 H s
109 1.645378 4 Si s 12 -1.584730 1 C py
170 -1.508412 6 C pz 166 1.481839 6 C pz
136 1.392717 5 C py 167 -1.375796 6 C s
Vector 121 Occ=0.000000D+00 E= 5.821623D-01
MO Center= -8.8D-01, -3.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.794296 4 Si s 163 6.670422 6 C s
138 -6.041016 5 C s 93 -5.990883 4 Si s
111 -5.817231 4 Si py 192 5.301352 7 C s
10 3.751595 1 C s 43 -3.477334 2 C s
295 -3.070327 16 H s 169 -2.876929 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828424D-01
MO Center= -1.6D-01, 2.5D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.668793 4 Si s 93 -11.616250 4 Si s
192 10.182185 7 C s 134 9.723761 5 C s
167 -9.172190 6 C s 112 7.702410 4 Si pz
138 -7.451684 5 C s 163 7.253494 6 C s
10 6.900595 1 C s 43 -6.603576 2 C s
Vector 123 Occ=0.000000D+00 E= 5.874793D-01
MO Center= -1.3D-01, -4.0D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.119355 1 C s 43 -9.629978 2 C s
163 7.623063 6 C s 134 7.492423 5 C s
196 -6.883423 7 C s 44 6.281451 2 C px
10 5.138206 1 C s 93 -3.710025 4 Si s
192 -3.472859 7 C s 109 3.435817 4 Si s
Vector 124 Occ=0.000000D+00 E= 5.939313D-01
MO Center= 4.5D-01, -1.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.446229 6 C s 138 5.218043 5 C s
163 -3.619529 6 C s 134 3.594585 5 C s
244 2.718724 11 H s 304 2.710172 17 H s
254 -2.682985 12 H s 284 -2.592946 15 H s
295 2.503665 16 H s 265 -2.464201 13 H s
Vector 125 Occ=0.000000D+00 E= 6.031391D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.223637 2 C s 14 14.548816 1 C s
109 11.295361 4 Si s 196 -9.283826 7 C s
134 8.627937 5 C s 163 8.507130 6 C s
93 -8.431972 4 Si s 44 7.551439 2 C px
110 4.211334 4 Si px 112 -3.919914 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.161619D-01
MO Center= 7.2D-01, -4.1D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.604700 5 C s 163 -8.716410 6 C s
138 7.562135 5 C s 167 -6.972745 6 C s
304 3.391042 17 H s 284 -3.371864 15 H s
107 -3.269502 4 Si py 130 -2.914720 5 C s
108 -2.819266 4 Si pz 159 2.634466 6 C s
Vector 127 Occ=0.000000D+00 E= 6.180299D-01
MO Center= 4.6D-01, 3.3D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.255053 2 C s 163 -6.908371 6 C s
192 6.807485 7 C s 14 -6.345654 1 C s
196 5.929097 7 C s 39 5.722949 2 C s
134 -5.273139 5 C s 167 -5.242642 6 C s
138 -3.898827 5 C s 109 -3.797435 4 Si s
Vector 128 Occ=0.000000D+00 E= 6.267786D-01
MO Center= -5.6D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.030617 4 Si s 93 -11.939259 4 Si s
196 -10.847330 7 C s 72 7.531856 3 O s
39 -4.539091 2 C s 43 -4.032943 2 C s
163 3.743771 6 C s 73 3.620259 3 O px
134 3.631124 5 C s 199 -3.083830 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.506087D-01
MO Center= -1.9D-01, -4.1D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.191406 4 Si s 43 -24.288972 2 C s
167 -20.177606 6 C s 39 -19.185965 2 C s
72 14.469001 3 O s 138 -14.463747 5 C s
93 -12.566429 4 Si s 192 10.342401 7 C s
112 10.003133 4 Si pz 14 9.837149 1 C s
Vector 130 Occ=0.000000D+00 E= 6.514876D-01
MO Center= 4.1D-01, 1.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.528032 5 C s 109 -8.467295 4 Si s
167 -7.640647 6 C s 163 -7.019712 6 C s
134 6.680441 5 C s 43 5.097942 2 C s
39 4.291075 2 C s 274 -3.941717 14 H s
141 -3.659009 5 C pz 93 3.521955 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.572133D-01
MO Center= -4.5D-01, -9.3D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.943843 2 C s 196 -12.639939 7 C s
93 -12.440742 4 Si s 39 9.952761 2 C s
109 -9.821986 4 Si s 10 9.641889 1 C s
138 7.489546 5 C s 112 -6.435813 4 Si pz
167 6.187246 6 C s 73 6.115356 3 O px
Vector 132 Occ=0.000000D+00 E= 6.706433D-01
MO Center= -8.2D-01, -1.6D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.740946 4 Si s 14 -8.860964 1 C s
138 -5.616948 5 C s 167 -5.551406 6 C s
196 -3.523337 7 C s 93 -3.011099 4 Si s
224 2.416762 9 H s 234 2.419799 10 H s
108 -2.212813 4 Si pz 163 2.111828 6 C s
Vector 133 Occ=0.000000D+00 E= 6.858812D-01
MO Center= 9.2D-01, 1.0D-01, -8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.329623 5 C s 167 -8.734687 6 C s
134 3.476222 5 C s 163 -3.474876 6 C s
264 -2.856702 13 H s 141 -2.837333 5 C pz
169 -2.842975 6 C py 294 2.744794 16 H s
111 -2.142805 4 Si py 335 -2.150139 20 H s
Vector 134 Occ=0.000000D+00 E= 7.041319D-01
MO Center= 8.1D-01, 3.8D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.882671 4 Si s 14 -14.954243 1 C s
196 10.497481 7 C s 138 -10.321430 5 C s
167 -10.350198 6 C s 112 8.498257 4 Si pz
44 -8.285777 2 C px 111 -6.895759 4 Si py
108 4.950724 4 Si pz 10 -4.536782 1 C s
Vector 135 Occ=0.000000D+00 E= 7.057729D-01
MO Center= 1.2D+00, -6.0D-03, 3.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.325156 6 C s 107 -2.273643 4 Si py
108 -2.189061 4 Si pz 111 2.183467 4 Si py
138 -1.669873 5 C s 164 1.581856 6 C px
135 -1.525930 5 C px 109 -1.488657 4 Si s
112 1.300436 4 Si pz 166 1.090047 6 C pz
Vector 136 Occ=0.000000D+00 E= 7.144812D-01
MO Center= 9.6D-01, 2.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.369430 4 Si s 196 -14.773663 7 C s
138 -11.787235 5 C s 167 -11.684589 6 C s
43 5.405528 2 C s 334 3.922816 20 H s
324 3.878998 19 H s 93 -3.762538 4 Si s
110 3.530158 4 Si px 274 3.540411 14 H s
Vector 137 Occ=0.000000D+00 E= 7.335362D-01
MO Center= -1.6D+00, -4.2D-01, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.428665 2 C s 39 -17.262705 2 C s
14 -16.134514 1 C s 10 11.685938 1 C s
109 -5.262405 4 Si s 72 4.470206 3 O s
196 4.361802 7 C s 35 4.166713 2 C s
15 -3.829752 1 C px 40 3.738236 2 C px
Vector 138 Occ=0.000000D+00 E= 7.486829D-01
MO Center= -8.9D-03, 2.4D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.753703 2 C s 109 -10.018717 4 Si s
196 -10.015761 7 C s 14 -8.138284 1 C s
112 -8.111008 4 Si pz 111 6.713883 4 Si py
138 6.631388 5 C s 167 6.594695 6 C s
192 4.054399 7 C s 110 3.611114 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.657712D-01
MO Center= 5.4D-01, -3.0D-01, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.406294 6 C s 138 9.265418 5 C s
163 4.869623 6 C s 134 -4.821695 5 C s
284 -2.047101 15 H s 304 2.041667 17 H s
159 -1.905629 6 C s 130 1.894146 5 C s
314 1.633282 18 H s 274 -1.592928 14 H s
Vector 140 Occ=0.000000D+00 E= 7.760352D-01
MO Center= 6.8D-01, 2.5D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.316509 7 C s 72 -12.070029 3 O s
93 11.410979 4 Si s 109 -9.381804 4 Si s
10 -8.683794 1 C s 39 7.742120 2 C s
106 -6.317540 4 Si px 138 -5.554853 5 C s
110 5.020544 4 Si px 167 -4.925285 6 C s
Vector 141 Occ=0.000000D+00 E= 7.776756D-01
MO Center= 6.9D-01, -2.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.365227 6 C s 138 7.831405 5 C s
111 -3.591780 4 Si py 112 -2.750688 4 Si pz
107 1.701868 4 Si py 314 1.670074 18 H s
274 -1.523265 14 H s 294 1.499759 16 H s
304 1.466336 17 H s 264 -1.437648 13 H s
Vector 142 Occ=0.000000D+00 E= 8.151857D-01
MO Center= -4.4D-01, 9.4D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.997641 4 Si s 167 10.958425 6 C s
196 -10.204835 7 C s 14 9.902872 1 C s
138 9.841602 5 C s 73 -9.654641 3 O px
72 -8.295478 3 O s 109 -8.015423 4 Si s
10 -7.472085 1 C s 43 -7.286186 2 C s
Vector 143 Occ=0.000000D+00 E= 8.207933D-01
MO Center= -1.2D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.021617 5 C s 167 -7.565994 6 C s
112 -2.339835 4 Si pz 111 -2.138729 4 Si py
264 -2.146309 13 H s 294 1.959617 16 H s
284 -1.684573 15 H s 304 1.632552 17 H s
141 -1.513236 5 C pz 169 -1.415526 6 C py
Vector 144 Occ=0.000000D+00 E= 8.563920D-01
MO Center= 5.0D-01, 4.4D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.327597 2 C s 43 14.556878 2 C s
72 -11.432487 3 O s 14 -10.354006 1 C s
35 -6.196095 2 C s 10 -5.327383 1 C s
75 -4.787100 3 O pz 74 4.011277 3 O py
53 -3.345459 2 C dxx 56 -3.167662 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.590389D-01
MO Center= -1.1D+00, 1.7D-02, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.532726 2 C s 107 2.416346 4 Si py
43 1.925006 2 C s 108 1.888370 4 Si pz
138 -1.896185 5 C s 167 1.602577 6 C s
14 -1.369649 1 C s 72 -1.307542 3 O s
163 0.988021 6 C s 75 -0.946078 3 O pz
Vector 146 Occ=0.000000D+00 E= 8.673353D-01
MO Center= 6.9D-01, 8.7D-02, 4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.802879 6 C s 196 -4.007064 7 C s
138 3.935334 5 C s 10 -3.586254 1 C s
43 -3.257157 2 C s 112 -3.271796 4 Si pz
39 3.031045 2 C s 111 2.956768 4 Si py
108 2.482436 4 Si pz 109 -2.480107 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.699433D-01
MO Center= 6.3D-01, 9.3D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.724198 5 C s 112 -1.626754 4 Si pz
196 -1.382661 7 C s 108 1.049232 4 Si pz
39 1.039179 2 C s 109 -0.955779 4 Si s
10 -0.935487 1 C s 274 -0.675054 14 H s
141 -0.663809 5 C pz 329 0.636319 19 H px
Vector 148 Occ=0.000000D+00 E= 8.962891D-01
MO Center= 8.9D-01, -1.9D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.435074 5 C s 167 -2.282288 6 C s
112 -1.412524 4 Si pz 111 -1.403432 4 Si py
244 0.909713 11 H s 45 0.886388 2 C py
245 0.781440 11 H s 254 -0.736270 12 H s
141 -0.708452 5 C pz 335 -0.707307 20 H s
Vector 149 Occ=0.000000D+00 E= 9.003718D-01
MO Center= 4.1D-01, 9.6D-02, 3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.449684 2 C s 72 -4.405739 3 O s
14 -3.326714 1 C s 106 -3.194927 4 Si px
196 -3.140963 7 C s 109 2.793142 4 Si s
112 -1.951249 4 Si pz 75 -1.936200 3 O pz
111 1.893846 4 Si py 110 1.837185 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.238869D-01
MO Center= -5.5D-01, 4.9D-02, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.992219 4 Si py 108 3.381923 4 Si pz
134 -2.614994 5 C s 163 2.550478 6 C s
74 -1.604459 3 O py 45 1.416671 2 C py
75 -1.340003 3 O pz 138 -1.300028 5 C s
194 -1.254954 7 C py 167 1.247400 6 C s
Vector 151 Occ=0.000000D+00 E= 9.387910D-01
MO Center= 5.9D-01, -2.8D-01, 3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.738503 2 C s 109 -9.774717 4 Si s
72 -9.716466 3 O s 93 7.817880 4 Si s
196 -6.633871 7 C s 138 5.595854 5 C s
167 5.619455 6 C s 192 -4.322885 7 C s
108 -3.910988 4 Si pz 44 3.692762 2 C px
Vector 152 Occ=0.000000D+00 E= 9.553076D-01
MO Center= -1.4D+00, -4.3D-01, 4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.315738 2 C s 43 5.037506 2 C s
93 4.872299 4 Si s 109 4.824318 4 Si s
138 -4.547609 5 C s 167 -4.433511 6 C s
14 -4.410990 1 C s 72 -3.648244 3 O s
10 -3.389744 1 C s 73 3.277192 3 O px
Vector 153 Occ=0.000000D+00 E= 1.024113D+00
MO Center= -8.2D-01, -6.1D-02, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.664171 4 Si s 43 -10.261494 2 C s
93 6.555616 4 Si s 72 4.910980 3 O s
39 -4.752943 2 C s 167 -3.981464 6 C s
138 -3.948859 5 C s 196 -3.720971 7 C s
68 -3.446438 3 O s 44 -2.723554 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028646D+00
MO Center= -1.6D+00, -4.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.693958 5 C s 163 -2.602258 6 C s
45 1.539095 2 C py 167 1.520606 6 C s
138 -1.400719 5 C s 223 1.378196 9 H s
233 -1.371886 10 H s 46 1.231640 2 C pz
12 1.095309 1 C py 243 -1.075643 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047951D+00
MO Center= -8.7D-01, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.168340 6 C s 134 4.052460 5 C s
41 -3.002272 2 C py 107 -2.886895 4 Si py
42 -2.405615 2 C pz 108 -2.234787 4 Si pz
254 1.557312 12 H s 244 -1.529938 11 H s
74 1.435230 3 O py 159 1.285742 6 C s
Vector 156 Occ=0.000000D+00 E= 1.057893D+00
MO Center= 2.8D-01, -6.3D-03, 9.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.644216 2 C s 192 -5.441196 7 C s
72 -5.377311 3 O s 43 4.070670 2 C s
109 -3.584270 4 Si s 134 3.335741 5 C s
163 3.322692 6 C s 108 -2.993245 4 Si pz
107 2.372181 4 Si py 106 -1.964331 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078184D+00
MO Center= 5.4D-01, -7.9D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.164784 5 C s 167 -3.016098 6 C s
163 -2.657796 6 C s 107 -2.636238 4 Si py
134 2.482646 5 C s 108 -2.175479 4 Si pz
273 -1.385343 14 H s 313 1.359035 18 H s
140 -1.339289 5 C py 12 -1.332043 1 C py
Vector 158 Occ=0.000000D+00 E= 1.088369D+00
MO Center= -1.0D+00, -7.7D-02, 9.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.191851 4 Si s 93 4.765499 4 Si s
39 4.725572 2 C s 68 -3.578830 3 O s
196 -3.538707 7 C s 192 3.352439 7 C s
108 3.136427 4 Si pz 110 2.742355 4 Si px
107 -2.561873 4 Si py 75 -2.036662 3 O pz
Vector 159 Occ=0.000000D+00 E= 1.100004D+00
MO Center= 7.0D-01, 1.5D-01, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.883596 6 C pz 136 1.854004 5 C py
167 1.852541 6 C s 138 -1.698322 5 C s
194 -1.679342 7 C py 323 1.667028 19 H s
333 -1.619772 20 H s 325 -1.603050 19 H s
335 1.586348 20 H s 198 1.553645 7 C py
Vector 160 Occ=0.000000D+00 E= 1.103378D+00
MO Center= -2.2D-01, -1.8D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.215942 4 Si s 93 5.982308 4 Si s
196 -3.928058 7 C s 72 3.325090 3 O s
167 -3.113787 6 C s 138 -3.078364 5 C s
106 2.793825 4 Si px 122 -2.392805 4 Si dyy
124 -2.320368 4 Si dzz 119 -2.129496 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.105659D+00
MO Center= 6.6D-01, -1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.704354 1 C s 43 -7.335519 2 C s
109 5.888253 4 Si s 68 -3.587468 3 O s
44 2.994280 2 C px 72 2.412919 3 O s
138 -2.348487 5 C s 15 2.195251 1 C px
167 -2.148310 6 C s 108 -2.136446 4 Si pz
Vector 162 Occ=0.000000D+00 E= 1.113066D+00
MO Center= -3.8D-01, 1.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.736862 4 Si s 72 -5.063583 3 O s
110 4.422854 4 Si px 93 4.050070 4 Si s
196 -3.793853 7 C s 39 3.585205 2 C s
106 -2.882507 4 Si px 43 2.774984 2 C s
10 -2.520330 1 C s 134 2.036491 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119406D+00
MO Center= 1.2D+00, 6.5D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.954240 5 C s 163 -1.940394 6 C s
194 -1.542852 7 C py 195 -1.274335 7 C pz
130 -0.944589 5 C s 159 0.940951 6 C s
111 -0.833074 4 Si py 153 -0.803274 5 C dzz
182 0.785268 6 C dzz 180 0.768019 6 C dyy
Vector 164 Occ=0.000000D+00 E= 1.134728D+00
MO Center= 3.1D-02, 1.7D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.542879 4 Si s 93 6.377315 4 Si s
106 -3.466118 4 Si px 72 -3.443631 3 O s
138 -2.837688 5 C s 167 -2.777061 6 C s
134 2.724044 5 C s 163 2.648800 6 C s
110 2.579020 4 Si px 43 -2.314943 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142344D+00
MO Center= -3.7D-01, -3.2D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.796853 5 C px 164 -1.801284 6 C px
12 -1.606830 1 C py 45 -1.547072 2 C py
13 -1.336298 1 C pz 46 -1.258377 2 C pz
305 -1.261559 17 H s 285 1.213579 15 H s
168 1.140103 6 C px 139 -1.103968 5 C px
Vector 166 Occ=0.000000D+00 E= 1.149289D+00
MO Center= -1.0D-01, -2.1D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.169339 2 C s 72 -7.247522 3 O s
109 -5.935299 4 Si s 43 5.264259 2 C s
192 -4.587415 7 C s 167 4.003357 6 C s
35 -3.932830 2 C s 138 3.941662 5 C s
196 -3.892165 7 C s 40 3.330865 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162479D+00
MO Center= -1.4D+00, -5.1D-01, 6.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.416599 1 C py 13 1.946811 1 C pz
138 1.898683 5 C s 167 -1.835567 6 C s
104 1.337027 4 Si py 223 1.267141 9 H s
233 -1.269457 10 H s 54 1.219927 2 C dxy
105 1.116551 4 Si pz 225 -1.118763 9 H s
Vector 168 Occ=0.000000D+00 E= 1.165025D+00
MO Center= 1.1D+00, 3.3D-01, -3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.713562 5 C s 163 -1.504594 6 C s
138 1.337625 5 C s 324 1.172737 19 H s
334 -1.165157 20 H s 167 -1.158656 6 C s
107 -1.106159 4 Si py 108 -1.004499 4 Si pz
41 0.987879 2 C py 137 -0.978579 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.168858D+00
MO Center= 1.4D-02, 1.4D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.564268 4 Si s 109 4.109377 4 Si s
43 3.302626 2 C s 68 3.265527 3 O s
10 2.881937 1 C s 72 -2.436181 3 O s
39 -1.917891 2 C s 112 -1.788273 4 Si pz
92 -1.671309 4 Si s 122 -1.508736 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.177881D+00
MO Center= -3.7D-01, -7.7D-03, 1.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.480124 4 Si s 109 13.159446 4 Si s
72 -11.584568 3 O s 14 -10.984451 1 C s
43 6.564032 2 C s 68 5.889273 3 O s
73 -5.786312 3 O px 44 -4.874865 2 C px
106 -4.508843 4 Si px 92 -4.012477 4 Si s
Vector 171 Occ=0.000000D+00 E= 1.190163D+00
MO Center= 8.8D-01, -2.9D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.384287 5 C s 163 -5.339644 6 C s
111 2.899206 4 Si py 165 -2.626818 6 C py
137 -2.603128 5 C pz 112 2.444896 4 Si pz
104 -2.186089 4 Si py 105 -1.860607 4 Si pz
107 -1.709545 4 Si py 141 1.632014 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200775D+00
MO Center= 2.9D-01, 2.1D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.546772 2 C s 72 -8.432627 3 O s
93 7.261802 4 Si s 14 4.133498 1 C s
196 -3.950393 7 C s 112 -3.819441 4 Si pz
43 3.424567 2 C s 111 3.137193 4 Si py
35 -2.672148 2 C s 44 2.627870 2 C px
Vector 173 Occ=0.000000D+00 E= 1.210934D+00
MO Center= 8.7D-01, -2.4D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.790410 6 C s 138 -2.428086 5 C s
314 -1.268858 18 H s 274 1.246810 14 H s
168 -1.180740 6 C px 45 1.141371 2 C py
139 1.068170 5 C px 178 -1.067893 6 C dxy
150 -1.001901 5 C dxz 163 -0.991964 6 C s
Vector 174 Occ=0.000000D+00 E= 1.214324D+00
MO Center= 8.2D-01, 7.8D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.821790 4 Si s 72 -6.834159 3 O s
106 -4.542617 4 Si px 73 -3.827773 3 O px
109 3.391565 4 Si s 110 2.763308 4 Si px
112 -2.414319 4 Si pz 192 2.305071 7 C s
111 2.195396 4 Si py 124 -2.029181 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229320D+00
MO Center= 2.2D-01, -1.5D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.306714 5 C s 163 -3.278865 6 C s
107 -2.364168 4 Si py 108 -1.741590 4 Si pz
164 -1.182377 6 C px 177 1.157786 6 C dxx
148 -1.139157 5 C dxx 120 -1.058215 4 Si dxy
135 1.059975 5 C px 74 1.005672 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237412D+00
MO Center= 7.1D-01, -1.8D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.315288 4 Si s 93 5.283132 4 Si s
14 -5.235987 1 C s 72 -5.190644 3 O s
39 5.152350 2 C s 43 4.459403 2 C s
10 -3.012432 1 C s 112 2.557689 4 Si pz
138 -2.350387 5 C s 167 -2.309479 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248668D+00
MO Center= -1.3D+00, -4.6D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.189554 1 C s 10 7.407710 1 C s
43 -7.334366 2 C s 68 6.720422 3 O s
39 -5.094090 2 C s 192 3.502615 7 C s
11 2.586707 1 C px 109 2.403390 4 Si s
44 2.245136 2 C px 42 2.096729 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265683D+00
MO Center= -2.8D-01, -5.1D-02, 5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.095635 4 Si py 134 2.660370 5 C s
163 -2.535393 6 C s 112 2.366270 4 Si pz
275 -1.257720 14 H s 315 1.240214 18 H s
70 1.215708 3 O py 107 -1.201035 4 Si py
108 -1.168049 4 Si pz 71 1.064019 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.267307D+00
MO Center= -3.5D-01, 2.2D-01, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.613132 2 C s 14 -8.581534 1 C s
39 4.876816 2 C s 44 -4.191904 2 C px
138 -3.235599 5 C s 167 -3.249908 6 C s
72 -2.693209 3 O s 196 2.649901 7 C s
73 2.505370 3 O px 15 -2.144546 1 C px
Vector 180 Occ=0.000000D+00 E= 1.294788D+00
MO Center= -2.7D-01, -1.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.140266 2 C s 196 -6.461492 7 C s
10 -5.371390 1 C s 39 5.352846 2 C s
72 -5.095258 3 O s 109 -4.648404 4 Si s
14 -4.250969 1 C s 134 3.228481 5 C s
163 3.031657 6 C s 11 -2.726709 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304950D+00
MO Center= -1.9D-01, -3.4D-01, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.501862 6 C s 134 6.422117 5 C s
104 -3.665492 4 Si py 165 -3.670752 6 C py
137 -3.414321 5 C pz 105 -3.093880 4 Si pz
255 2.876258 12 H s 245 -2.820694 11 H s
111 2.387210 4 Si py 265 -2.367461 13 H s
Vector 182 Occ=0.000000D+00 E= 1.316517D+00
MO Center= 9.5D-01, 7.2D-01, -8.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.820221 7 C s 163 -7.345460 6 C s
134 -7.018754 5 C s 112 -5.356921 4 Si pz
72 5.226701 3 O s 195 5.023526 7 C pz
105 4.971607 4 Si pz 111 4.416516 4 Si py
123 4.252255 4 Si dyz 104 -4.159324 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335788D+00
MO Center= -2.7D-02, -1.8D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.583554 5 C s 163 -4.356168 6 C s
165 -2.130744 6 C py 104 -2.085458 4 Si py
137 -2.059405 5 C pz 105 -1.766973 4 Si pz
178 1.503040 6 C dxy 150 1.466986 5 C dxz
130 -1.286033 5 C s 159 1.225812 6 C s
Vector 184 Occ=0.000000D+00 E= 1.349070D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.651763 4 Si s 10 -6.349136 1 C s
109 4.741610 4 Si s 14 -4.588740 1 C s
167 -4.136154 6 C s 138 -4.068547 5 C s
11 -3.989352 1 C px 72 -3.089553 3 O s
73 -3.047807 3 O px 43 2.974896 2 C s
Vector 185 Occ=0.000000D+00 E= 1.367063D+00
MO Center= -1.1D+00, -1.3D-01, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.981329 1 C s 109 6.600731 4 Si s
93 5.260538 4 Si s 39 -5.120920 2 C s
14 -4.230635 1 C s 40 4.166675 2 C px
192 -3.937560 7 C s 138 -3.237469 5 C s
44 -2.515143 2 C px 167 -2.488026 6 C s
Vector 186 Occ=0.000000D+00 E= 1.369294D+00
MO Center= 1.0D+00, -7.3D-02, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.916089 6 C s 134 4.576019 5 C s
167 -3.248338 6 C s 138 2.610845 5 C s
107 -2.175120 4 Si py 108 -1.984444 4 Si pz
137 -1.925821 5 C pz 165 -1.544346 6 C py
179 1.527407 6 C dxz 149 1.397408 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398411D+00
MO Center= -3.9D-02, -1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.428413 4 Si s 39 8.458060 2 C s
72 -8.372984 3 O s 163 -4.737935 6 C s
134 -4.542866 5 C s 192 -3.349196 7 C s
40 -3.208350 2 C px 68 3.153867 3 O s
119 -3.109691 4 Si dxx 24 -2.815743 1 C dxx
Vector 188 Occ=0.000000D+00 E= 1.401851D+00
MO Center= -3.8D-01, -1.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.892232 5 C s 167 -3.717768 6 C s
134 2.568600 5 C s 163 -2.456341 6 C s
244 1.790479 11 H s 254 -1.773125 12 H s
136 -1.711040 5 C py 166 -1.515660 6 C pz
207 1.452450 7 C dxy 107 -1.248595 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.408044D+00
MO Center= 3.2D-01, 2.3D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.477173 4 Si s 109 -8.816831 4 Si s
192 -8.201743 7 C s 72 -6.460454 3 O s
10 5.458919 1 C s 167 4.486421 6 C s
138 4.065157 5 C s 196 -3.124287 7 C s
43 3.051136 2 C s 134 -3.049954 5 C s
Vector 190 Occ=0.000000D+00 E= 1.413885D+00
MO Center= -2.3D-01, 2.2D-02, -2.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.437485 4 Si s 10 -8.679002 1 C s
134 -5.124461 5 C s 163 -5.058463 6 C s
6 4.806421 1 C s 72 -4.384004 3 O s
192 -3.991126 7 C s 39 -3.816558 2 C s
29 3.403932 1 C dzz 14 -3.356531 1 C s
Vector 191 Occ=0.000000D+00 E= 1.419671D+00
MO Center= 3.1D-01, 3.2D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.012293 5 C s 167 -4.835568 6 C s
163 -4.036002 6 C s 134 3.881875 5 C s
107 -3.044321 4 Si py 108 -2.544456 4 Si pz
136 -1.852348 5 C py 333 -1.850802 20 H s
207 1.804441 7 C dxy 323 1.801755 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434531D+00
MO Center= 1.1D+00, -2.6D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.340794 4 Si s 138 -4.849837 5 C s
167 -4.585997 6 C s 43 -4.020604 2 C s
196 3.720839 7 C s 112 2.796504 4 Si pz
314 2.318814 18 H s 274 2.292300 14 H s
166 2.248151 6 C pz 111 -2.232886 4 Si py
Vector 193 Occ=0.000000D+00 E= 1.437933D+00
MO Center= 2.2D-01, 5.8D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.053215 5 C s 163 -3.504802 6 C s
138 2.036406 5 C s 167 -2.044257 6 C s
130 -1.523586 5 C s 151 -1.505962 5 C dyy
207 -1.486277 7 C dxy 136 -1.459297 5 C py
182 1.420835 6 C dzz 159 1.373698 6 C s
Vector 194 Occ=0.000000D+00 E= 1.438763D+00
MO Center= 5.0D-02, 2.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.669351 7 C s 93 -2.949704 4 Si s
196 2.944311 7 C s 163 2.790074 6 C s
193 -2.280185 7 C px 10 2.255630 1 C s
106 -1.997795 4 Si px 103 1.892663 4 Si px
72 -1.827871 3 O s 134 1.834819 5 C s
Vector 195 Occ=0.000000D+00 E= 1.449254D+00
MO Center= 6.3D-01, 2.3D-01, -2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -2.021078 7 C py 167 -1.986544 6 C s
293 -1.982592 16 H s 323 1.985836 19 H s
333 -1.923004 20 H s 163 -1.901811 6 C s
263 1.908340 13 H s 138 1.881794 5 C s
134 1.862748 5 C s 324 1.744767 19 H s
Vector 196 Occ=0.000000D+00 E= 1.451344D+00
MO Center= 9.1D-01, -1.2D-02, 6.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.528435 4 Si s 39 -4.252170 2 C s
43 3.426211 2 C s 196 2.912048 7 C s
72 -2.556486 3 O s 134 -2.274695 5 C s
193 2.276423 7 C px 163 -2.257248 6 C s
192 2.063404 7 C s 344 -1.992262 21 H s
Vector 197 Occ=0.000000D+00 E= 1.463368D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.209636 9 H s 233 -3.213072 10 H s
12 1.989538 1 C py 41 1.884813 2 C py
243 1.858347 11 H s 253 -1.858202 12 H s
29 -1.797860 1 C dzz 27 1.781976 1 C dyy
134 -1.790719 5 C s 240 1.702254 10 H py
Vector 198 Occ=0.000000D+00 E= 1.465427D+00
MO Center= 1.2D+00, -1.7D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.714143 6 C px 135 2.660532 5 C px
303 2.362422 17 H s 283 -2.317872 15 H s
304 1.736177 17 H s 284 -1.698530 15 H s
313 -1.700288 18 H s 273 1.668979 14 H s
285 1.475551 15 H s 305 -1.450494 17 H s
Vector 199 Occ=0.000000D+00 E= 1.468007D+00
MO Center= -1.8D+00, -5.5D-01, 7.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.718277 1 C s 43 -4.869145 2 C s
39 -4.557380 2 C s 192 3.540334 7 C s
6 -2.897324 1 C s 27 -2.818798 1 C dyy
29 -2.571558 1 C dzz 138 2.354662 5 C s
167 2.265300 6 C s 214 -2.170290 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481375D+00
MO Center= 1.8D-02, -2.1D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313018 2 C py 243 2.298211 11 H s
253 -2.261148 12 H s 104 1.949593 4 Si py
42 1.873165 2 C pz 244 1.758256 11 H s
254 -1.660957 12 H s 105 1.560108 4 Si pz
177 1.453152 6 C dxx 137 1.397941 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.487524D+00
MO Center= -1.0D+00, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.885210 2 C s 134 3.989180 5 C s
163 3.820155 6 C s 196 -3.400115 7 C s
40 3.213972 2 C px 39 -3.007155 2 C s
109 2.627580 4 Si s 130 -1.961487 5 C s
57 -1.880401 2 C dyz 159 -1.854604 6 C s
Vector 202 Occ=0.000000D+00 E= 1.515076D+00
MO Center= -1.1D+00, -4.9D-01, 6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.339241 4 Si s 39 -10.816632 2 C s
43 -9.756155 2 C s 93 6.077843 4 Si s
192 -4.936468 7 C s 167 -3.346976 6 C s
138 -3.114718 5 C s 112 3.087843 4 Si pz
254 3.022038 12 H s 244 2.921517 11 H s
Vector 203 Occ=0.000000D+00 E= 1.517794D+00
MO Center= 7.0D-01, -1.2D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.773509 6 C s 134 11.327665 5 C s
159 3.474806 6 C s 130 -3.386715 5 C s
177 3.148250 6 C dxx 148 -2.993700 5 C dxx
182 2.795102 6 C dzz 151 -2.723263 5 C dyy
104 -2.506647 4 Si py 180 2.225404 6 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525096D+00
MO Center= 4.2D-01, 2.0D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.451147 4 Si s 72 -11.443094 3 O s
43 6.572205 2 C s 192 -5.914945 7 C s
14 -5.070755 1 C s 106 -5.038927 4 Si px
39 3.981338 2 C s 73 -3.462205 3 O px
6 -3.106253 1 C s 109 2.986123 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545806D+00
MO Center= 2.8D-01, -6.9D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.655098 2 C s 109 -8.159283 4 Si s
134 -7.339832 5 C s 163 -6.934708 6 C s
10 6.574527 1 C s 112 -4.310403 4 Si pz
93 4.287279 4 Si s 111 3.480496 4 Si py
14 -3.459432 1 C s 6 -2.882344 1 C s
Vector 206 Occ=0.000000D+00 E= 1.563340D+00
MO Center= -1.1D+00, -2.7D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.669835 4 Si s 39 -16.177536 2 C s
43 -12.353746 2 C s 192 12.408597 7 C s
93 -12.077571 4 Si s 72 9.956587 3 O s
14 9.653009 1 C s 10 9.171153 1 C s
167 -9.158383 6 C s 138 -9.064994 5 C s
Vector 207 Occ=0.000000D+00 E= 1.584166D+00
MO Center= 2.7D-01, 5.0D-01, -6.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.513444 7 C s 109 15.106546 4 Si s
188 -5.999789 7 C s 93 -5.471930 4 Si s
209 -4.766523 7 C dyy 206 -4.674642 7 C dxx
211 -4.611851 7 C dzz 138 -4.580469 5 C s
167 -4.156216 6 C s 43 -3.618564 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585443D+00
MO Center= -5.0D-01, -1.1D-01, 2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.434585 5 C s 163 -2.914290 6 C s
167 -2.462666 6 C s 243 2.385930 11 H s
253 -2.393358 12 H s 25 2.062316 1 C dxy
54 1.927245 2 C dxy 26 1.872067 1 C dxz
55 1.685382 2 C dxz 138 1.632833 5 C s
Vector 209 Occ=0.000000D+00 E= 1.596921D+00
MO Center= 3.7D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.472200 4 Si s 93 -16.604850 4 Si s
134 13.945978 5 C s 163 13.884316 6 C s
72 6.173955 3 O s 10 5.730246 1 C s
130 -5.528974 5 C s 159 -5.494310 6 C s
138 -5.046632 5 C s 167 -5.037003 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616932D+00
MO Center= -1.8D+00, -3.0D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.410286 4 Si s 39 -6.879194 2 C s
43 -6.514027 2 C s 10 -6.077228 1 C s
14 -5.584516 1 C s 163 -3.944289 6 C s
134 -3.887775 5 C s 196 -3.769269 7 C s
72 3.420348 3 O s 254 3.433242 12 H s
Vector 211 Occ=0.000000D+00 E= 1.624887D+00
MO Center= 3.4D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.838563 7 C s 39 -10.582584 2 C s
163 -7.580567 6 C s 134 -7.523589 5 C s
93 6.656428 4 Si s 112 6.519812 4 Si pz
138 -6.007342 5 C s 167 -6.033177 6 C s
111 -5.344658 4 Si py 14 -4.902330 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633603D+00
MO Center= 9.5D-01, -2.7D-01, 3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.243196 5 C s 167 -9.031499 6 C s
134 4.702201 5 C s 163 -4.604218 6 C s
284 -2.737958 15 H s 304 2.715389 17 H s
264 -2.698058 13 H s 294 2.652505 16 H s
274 -2.514608 14 H s 314 2.471848 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657885D+00
MO Center= 1.1D-01, -4.2D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.135281 2 C s 109 13.747057 4 Si s
167 -8.986141 6 C s 138 -8.800075 5 C s
35 -7.947484 2 C s 10 -7.415733 1 C s
56 -5.434482 2 C dyy 93 -5.371462 4 Si s
58 -5.184045 2 C dzz 53 -4.699160 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681273D+00
MO Center= -1.6D-01, -3.6D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.562843 2 C s 93 12.472510 4 Si s
72 -7.632836 3 O s 10 -7.401026 1 C s
138 7.304928 5 C s 167 6.611030 6 C s
134 -5.967779 5 C s 196 -5.978541 7 C s
35 -5.545516 2 C s 163 -5.169644 6 C s
Vector 215 Occ=0.000000D+00 E= 1.684380D+00
MO Center= 1.0D+00, -1.2D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.010163 6 C s 134 7.408007 5 C s
167 7.033696 6 C s 159 6.692269 6 C s
130 -6.222036 5 C s 138 -6.096110 5 C s
182 4.270131 6 C dzz 177 4.225255 6 C dxx
180 4.081728 6 C dyy 153 -4.022755 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688943D+00
MO Center= 3.8D-01, 4.6D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.661667 4 Si s 39 10.934967 2 C s
72 -10.486032 3 O s 196 10.266028 7 C s
35 -5.166726 2 C s 10 -5.122501 1 C s
14 -4.781609 1 C s 188 4.705976 7 C s
56 -3.298598 2 C dyy 58 -3.176944 2 C dzz
Vector 217 Occ=0.000000D+00 E= 1.729383D+00
MO Center= 3.6D-01, 8.4D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.961888 4 Si s 39 -7.383159 2 C s
68 5.744234 3 O s 192 5.258922 7 C s
72 -4.978748 3 O s 106 -4.837008 4 Si px
73 -3.976082 3 O px 103 3.886145 4 Si px
188 -3.476367 7 C s 138 2.952809 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763263D+00
MO Center= -3.3D-01, 4.0D-02, -5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.247595 1 C s 192 -6.306770 7 C s
39 5.800576 2 C s 93 5.734477 4 Si s
10 -5.305776 1 C s 43 -5.154815 2 C s
72 -4.596677 3 O s 109 -4.617760 4 Si s
44 4.467317 2 C px 188 3.537299 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890239D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.617405 4 Si s 68 -8.092346 3 O s
39 7.635853 2 C s 103 -6.576218 4 Si px
72 -5.718520 3 O s 69 -3.836049 3 O px
10 -3.734803 1 C s 119 2.907702 4 Si dxx
188 2.562589 7 C s 192 -2.572412 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897452D+00
MO Center= -5.9D-02, 2.0D-03, -3.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.166984 5 C s 163 -5.083360 6 C s
130 -2.264798 5 C s 159 2.209665 6 C s
148 -1.849060 5 C dxx 177 1.849166 6 C dxx
151 -1.639021 5 C dyy 182 1.634628 6 C dzz
153 -1.602583 5 C dzz 180 1.509408 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973619D+00
MO Center= -3.7D-01, 3.3D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.919521 4 Si s 196 3.679512 7 C s
39 -3.473376 2 C s 134 -3.490659 5 C s
163 -3.436197 6 C s 73 -2.659623 3 O px
14 -2.542998 1 C s 44 -2.232985 2 C px
112 1.860652 4 Si pz 109 1.701740 4 Si s
Vector 222 Occ=0.000000D+00 E= 1.991015D+00
MO Center= 6.0D-01, 1.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.085600 6 C s 134 3.057610 5 C s
104 -2.011784 4 Si py 120 -1.966467 4 Si dxy
105 -1.632141 4 Si pz 121 -1.519060 4 Si dxz
114 1.134934 4 Si dxy 138 1.121356 5 C s
167 -1.102380 6 C s 124 -1.031584 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.083098D+00
MO Center= 1.5D-01, 7.1D-04, 1.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.390935 2 C s 14 -5.371315 1 C s
93 -5.128856 4 Si s 68 -3.435783 3 O s
123 3.224473 4 Si dyz 109 2.774700 4 Si s
10 2.536580 1 C s 40 2.364842 2 C px
138 -2.176735 5 C s 167 -2.164790 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111242D+00
MO Center= -2.7D-01, 1.3D-02, -2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.104736 4 Si dxy 121 1.708564 4 Si dxz
54 1.251161 2 C dxy 56 1.085032 2 C dyy
293 -1.045385 16 H s 55 1.033449 2 C dxz
263 1.035098 13 H s 58 -1.013874 2 C dzz
83 0.997086 3 O dxy 130 -0.997356 5 C s
Vector 225 Occ=0.000000D+00 E= 2.147944D+00
MO Center= 5.3D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.675447 4 Si s 121 -3.104888 4 Si dxz
120 2.475196 4 Si dxy 72 -1.962454 3 O s
68 -1.894327 3 O s 71 -1.485236 3 O pz
14 1.421328 1 C s 115 1.425359 4 Si dxz
181 1.324314 6 C dyz 35 1.239882 2 C s
Vector 226 Occ=0.000000D+00 E= 2.187373D+00
MO Center= 8.2D-02, 1.2D-02, -1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.712160 4 Si dyy 124 -1.683984 4 Si dzz
120 1.408053 4 Si dxy 121 1.271682 4 Si dxz
177 -1.181409 6 C dxx 148 1.168383 5 C dxx
70 1.129971 3 O py 283 -1.074154 15 H s
303 1.062604 17 H s 71 0.926768 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314850D+00
MO Center= -6.7D-01, -1.3D-02, -3.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.189088 3 O s 39 -4.481702 2 C s
43 -4.044518 2 C s 196 2.276022 7 C s
40 -1.989711 2 C px 93 1.927811 4 Si s
42 1.797279 2 C pz 14 1.710742 1 C s
123 1.558622 4 Si dyz 103 1.530181 4 Si px
Vector 228 Occ=0.000000D+00 E= 2.514309D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.653467 4 Si s 72 6.405045 3 O s
109 5.947691 4 Si s 39 -4.331087 2 C s
43 -4.016182 2 C s 92 3.614813 4 Si s
68 -3.328941 3 O s 69 -3.147849 3 O px
73 2.441036 3 O px 138 -2.284154 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612150D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.075563 5 C s 167 -4.041822 6 C s
243 -2.431050 11 H s 253 2.437016 12 H s
223 2.366229 9 H s 233 -2.365334 10 H s
111 -2.038338 4 Si py 41 -1.881055 2 C py
12 1.703647 1 C py 112 -1.650024 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.623813D+00
MO Center= 1.3D+00, 1.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.051677 5 C s 303 1.871848 17 H s
107 -1.854837 4 Si py 167 -1.859336 6 C s
283 -1.825213 15 H s 108 -1.472181 4 Si pz
333 1.365624 20 H s 323 -1.342702 19 H s
263 1.315813 13 H s 168 1.299454 6 C px
Vector 231 Occ=0.000000D+00 E= 2.652290D+00
MO Center= 7.4D-01, 1.1D-01, -9.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.707574 4 Si s 43 11.382839 2 C s
14 -6.512772 1 C s 167 5.332695 6 C s
138 5.192043 5 C s 39 4.649162 2 C s
112 -4.578878 4 Si pz 196 -4.326612 7 C s
111 3.768542 4 Si py 72 -3.254203 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767697D+00
MO Center= -1.2D-01, -2.2D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.650440 4 Si s 39 6.092298 2 C s
72 -5.189200 3 O s 92 5.051660 4 Si s
109 4.042710 4 Si s 119 -3.912329 4 Si dxx
124 -3.723896 4 Si dzz 122 -3.565507 4 Si dyy
192 -3.378920 7 C s 196 -3.386493 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784241D+00
MO Center= -5.9D-01, -2.1D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.347972 4 Si s 92 3.680389 4 Si s
72 -3.576348 3 O s 134 -3.577103 5 C s
163 -3.593199 6 C s 213 -3.319783 8 H s
122 -3.266889 4 Si dyy 124 -3.141932 4 Si dzz
73 -3.025915 3 O px 119 -2.667733 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.823714D+00
MO Center= 8.2D-01, 7.5D-01, -8.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.684479 19 H s 333 -2.687916 20 H s
194 -1.903678 7 C py 293 -1.904498 16 H s
263 1.894863 13 H s 195 -1.542716 7 C pz
295 1.511591 16 H s 265 -1.480083 13 H s
166 1.186699 6 C pz 325 -1.191958 19 H s
Vector 235 Occ=0.000000D+00 E= 2.829284D+00
MO Center= 1.1D+00, -1.2D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.091141 14 H s 313 -3.077987 18 H s
166 -1.475105 6 C pz 135 1.437176 5 C px
136 -1.415010 5 C py 130 -1.367786 5 C s
163 -1.371540 6 C s 164 -1.372098 6 C px
159 1.328962 6 C s 134 1.314649 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839843D+00
MO Center= 9.0D-01, 5.1D-01, -5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.302036 2 C s 43 4.839251 2 C s
343 -3.591668 21 H s 93 -2.866772 4 Si s
73 2.614394 3 O px 193 2.450951 7 C px
109 -2.343879 4 Si s 213 2.291100 8 H s
14 -2.125161 1 C s 68 -1.980129 3 O s
Vector 237 Occ=0.000000D+00 E= 2.853600D+00
MO Center= 1.7D+00, -3.1D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.253154 4 Si s 72 -4.944409 3 O s
39 4.081462 2 C s 303 2.667883 17 H s
283 2.645991 15 H s 68 2.356317 3 O s
119 -2.235562 4 Si dxx 103 2.068191 4 Si px
43 2.012472 2 C s 293 -1.727386 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878273D+00
MO Center= -5.1D-01, -6.2D-02, 5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.993022 4 Si s 43 8.558841 2 C s
14 -7.964183 1 C s 109 -7.346118 4 Si s
72 -3.724295 3 O s 130 2.550999 5 C s
159 2.509893 6 C s 134 -2.295018 5 C s
163 -2.235390 6 C s 273 -2.148458 14 H s
Vector 239 Occ=0.000000D+00 E= 2.882659D+00
MO Center= -1.5D+00, -6.1D-01, 7.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.552656 11 H s 253 -2.488991 12 H s
233 -1.873866 10 H s 223 1.741123 9 H s
245 -1.493037 11 H s 41 1.484424 2 C py
255 1.459745 12 H s 111 1.289867 4 Si py
45 -1.279393 2 C py 42 1.203445 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.937702D+00
MO Center= -1.4D+00, -5.2D-02, 2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.700887 4 Si s 14 6.382123 1 C s
43 -5.419600 2 C s 223 3.005285 9 H s
233 3.001060 10 H s 73 -2.984227 3 O px
72 -2.526487 3 O s 10 -2.470659 1 C s
35 2.303276 2 C s 39 -2.311190 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971836D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.918176 4 Si s 43 5.451640 2 C s
112 -3.800995 4 Si pz 111 3.108981 4 Si py
44 2.745781 2 C px 243 2.757421 11 H s
253 2.749583 12 H s 14 2.238703 1 C s
72 -1.853764 3 O s 167 1.848183 6 C s
Vector 242 Occ=0.000000D+00 E= 3.088777D+00
MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.038509 4 Si s 72 -7.033246 3 O s
68 6.205576 3 O s 43 5.881917 2 C s
10 -3.768403 1 C s 14 -3.413500 1 C s
223 2.043886 9 H s 233 2.043246 10 H s
106 -1.955949 4 Si px 243 1.687117 11 H s
Vector 243 Occ=0.000000D+00 E= 3.119109D+00
MO Center= 1.3D+00, -2.1D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.437400 6 C s 163 -3.310278 6 C s
138 -3.047617 5 C s 104 -2.770165 4 Si py
313 2.515704 18 H s 134 2.440270 5 C s
293 2.435888 16 H s 273 -1.996689 14 H s
303 1.984682 17 H s 263 -1.609436 13 H s
Vector 244 Occ=0.000000D+00 E= 3.120707D+00
MO Center= 1.2D+00, 7.0D-01, -4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.640712 7 C s 138 -3.702951 5 C s
192 -2.920632 7 C s 333 2.888641 20 H s
105 -2.813132 4 Si pz 134 2.577658 5 C s
323 2.589444 19 H s 263 -2.168590 13 H s
93 -2.108974 4 Si s 343 1.930365 21 H s
Vector 245 Occ=0.000000D+00 E= 3.170303D+00
MO Center= 1.1D+00, 2.4D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.830416 4 Si s 43 2.358066 2 C s
10 1.604784 1 C s 192 -1.545738 7 C s
130 1.400667 5 C s 159 1.382370 6 C s
263 -1.388562 13 H s 273 -1.370201 14 H s
313 -1.364826 18 H s 109 -1.355448 4 Si s
Vector 246 Occ=0.000000D+00 E= 3.189065D+00
MO Center= 1.3D+00, -3.4D-02, 2.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.214871 16 H s 263 2.145105 13 H s
283 1.397099 15 H s 313 1.391156 18 H s
166 1.318721 6 C pz 303 -1.315794 17 H s
273 -1.290564 14 H s 333 -1.266779 20 H s
181 -1.236976 6 C dyz 136 1.212288 5 C py
Vector 247 Occ=0.000000D+00 E= 3.198078D+00
MO Center= -7.4D-01, -1.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.691887 15 H s 303 -2.542993 17 H s
138 1.820559 5 C s 167 -1.747003 6 C s
130 -1.681369 5 C s 159 1.585609 6 C s
233 -1.535348 10 H s 223 1.509134 9 H s
148 -1.353005 5 C dxx 177 1.274346 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.208058D+00
MO Center= 1.2D+00, 5.3D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.078851 21 H s 188 -2.670676 7 C s
196 2.228990 7 C s 206 -2.125816 7 C dxx
273 -2.062331 14 H s 313 -2.039966 18 H s
303 -1.979595 17 H s 283 -1.762003 15 H s
323 1.760250 19 H s 333 1.760747 20 H s
Vector 249 Occ=0.000000D+00 E= 3.217111D+00
MO Center= -2.5D+00, -5.0D-01, 5.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912928 2 C s 213 -2.414486 8 H s
109 -2.374475 4 Si s 93 -2.106532 4 Si s
10 1.836627 1 C s 14 -1.229865 1 C s
28 -1.147271 1 C dyz 39 1.086151 2 C s
196 1.082632 7 C s 343 0.990043 21 H s
Vector 250 Occ=0.000000D+00 E= 3.223685D+00
MO Center= -8.2D-01, 6.3D-02, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.176385 17 H s 283 -2.138184 15 H s
138 -2.125111 5 C s 167 2.121947 6 C s
159 -2.011304 6 C s 130 1.986580 5 C s
313 1.683745 18 H s 263 -1.627892 13 H s
293 1.624170 16 H s 273 -1.612177 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239986D+00
MO Center= 5.9D-01, 4.5D-02, 5.0D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.507053 4 Si s 68 3.954113 3 O s
273 2.258062 14 H s 72 -2.216242 3 O s
313 2.155409 18 H s 93 1.610137 4 Si s
112 1.558143 4 Si pz 14 -1.394540 1 C s
343 1.364672 21 H s 111 -1.279127 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.244568D+00
MO Center= 1.3D+00, -2.9D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.100690 13 H s 293 -2.086778 16 H s
303 1.088302 17 H s 283 -0.980958 15 H s
182 0.973412 6 C dzz 152 0.860689 5 C dyz
153 -0.831166 5 C dzz 181 -0.773215 6 C dyz
151 -0.757792 5 C dyy 313 -0.747555 18 H s
Vector 253 Occ=0.000000D+00 E= 3.278410D+00
MO Center= -2.7D-01, 6.0D-02, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.186116 3 O s 43 6.089770 2 C s
72 -6.058934 3 O s 14 -3.410269 1 C s
93 3.145841 4 Si s 39 3.015617 2 C s
323 2.066797 19 H s 333 2.000208 20 H s
40 1.942661 2 C px 188 -1.751525 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283813D+00
MO Center= 1.4D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.072223 12 H s 243 1.049391 11 H s
333 0.943129 20 H s 323 -0.890564 19 H s
313 -0.859020 18 H s 273 0.854647 14 H s
163 0.798871 6 C s 134 -0.789039 5 C s
41 0.768160 2 C py 263 0.664395 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314221D+00
MO Center= 9.9D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.756144 4 Si s 93 3.456829 4 Si s
103 2.762865 4 Si px 119 -2.140883 4 Si dxx
68 1.923677 3 O s 72 -1.819745 3 O s
69 1.789624 3 O px 192 -1.682160 7 C s
10 1.604493 1 C s 92 1.440812 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.326174D+00
MO Center= 1.3D-02, -5.8D-02, 6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.932443 13 H s 293 -0.924126 16 H s
243 0.816878 11 H s 253 -0.816274 12 H s
166 0.793869 6 C pz 136 0.771043 5 C py
111 0.755460 4 Si py 41 0.706648 2 C py
163 0.673973 6 C s 56 -0.636794 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.391847D+00
MO Center= 1.5D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.195693 15 H s 303 2.202831 17 H s
138 2.069704 5 C s 167 -2.028803 6 C s
130 1.637886 5 C s 159 -1.633986 6 C s
263 -1.291455 13 H s 293 1.267971 16 H s
164 -1.076355 6 C px 135 1.058218 5 C px
Vector 258 Occ=0.000000D+00 E= 3.397903D+00
MO Center= 9.1D-01, 3.8D-01, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.954475 7 C s 10 -2.379063 1 C s
68 -2.310411 3 O s 188 2.044545 7 C s
343 -2.000085 21 H s 167 -1.966874 6 C s
138 -1.841603 5 C s 39 1.765147 2 C s
323 -1.666705 19 H s 333 -1.649333 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406209D+00
MO Center= 7.6D-01, 6.7D-02, 3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.580731 1 C s 121 1.347161 4 Si dxz
313 1.193072 18 H s 93 -1.171449 4 Si s
40 1.104128 2 C px 133 1.088781 5 C pz
167 -1.092673 6 C s 263 -1.080393 13 H s
138 1.071531 5 C s 161 1.042858 6 C py
Vector 260 Occ=0.000000D+00 E= 3.409205D+00
MO Center= 3.0D-01, 2.1D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.268459 1 C s 93 -3.253729 4 Si s
40 2.980474 2 C px 43 2.184431 2 C s
11 2.136977 1 C px 14 -1.805818 1 C s
109 1.549982 4 Si s 193 1.209151 7 C px
120 -1.176299 4 Si dxy 343 -1.112319 21 H s
Vector 261 Occ=0.000000D+00 E= 3.475897D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.186948 1 C dxy 41 -1.107641 2 C py
243 -0.985726 11 H s 253 0.987394 12 H s
26 0.968810 1 C dxz 42 -0.938131 2 C pz
137 0.845878 5 C pz 165 0.838091 6 C py
19 -0.820442 1 C dxy 120 0.812056 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486662D+00
MO Center= -9.6D-01, -2.7D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.954668 2 C s 10 -5.317004 1 C s
109 -5.105144 4 Si s 43 4.573204 2 C s
72 -3.926167 3 O s 93 3.653038 4 Si s
11 -3.205606 1 C px 14 -2.190026 1 C s
167 2.018493 6 C s 138 1.978240 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522909D+00
MO Center= -1.7D+00, -3.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.578218 3 O s 39 -3.014764 2 C s
10 2.979427 1 C s 93 -2.417958 4 Si s
42 1.961173 2 C pz 134 1.638703 5 C s
38 1.589485 2 C pz 41 -1.547575 2 C py
253 -1.506772 12 H s 243 -1.469398 11 H s
Vector 264 Occ=0.000000D+00 E= 3.525494D+00
MO Center= 8.8D-01, 4.1D-02, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.436166 6 C s 134 -3.080381 5 C s
104 1.640500 4 Si py 167 1.624245 6 C s
138 -1.536341 5 C s 136 1.286964 5 C py
165 1.179071 6 C py 149 -1.166790 5 C dxy
124 1.156933 4 Si dzz 105 1.104590 4 Si pz
Vector 265 Occ=0.000000D+00 E= 3.536510D+00
MO Center= 1.5D-01, -1.4D-02, 5.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.196642 7 C s 196 3.029473 7 C s
134 -2.834168 5 C s 163 -2.708335 6 C s
43 -2.359161 2 C s 123 2.107267 4 Si dyz
105 1.825348 4 Si pz 14 1.558269 1 C s
39 -1.464772 2 C s 138 -1.422636 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557541D+00
MO Center= -1.3D+00, -3.7D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.780670 2 C s 68 -4.679155 3 O s
192 -3.456008 7 C s 196 -2.667347 7 C s
57 -2.559702 2 C dyz 35 -2.224386 2 C s
42 -2.115166 2 C pz 138 1.911609 5 C s
167 1.797336 6 C s 41 1.698345 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567043D+00
MO Center= 8.7D-02, -3.0D-01, 3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.205926 6 C s 134 3.164933 5 C s
167 -2.034382 6 C s 104 -1.912275 4 Si py
138 1.885927 5 C s 105 -1.524941 4 Si pz
41 -1.301937 2 C py 165 -1.165098 6 C py
107 -1.095176 4 Si py 12 1.079661 1 C py
Vector 268 Occ=0.000000D+00 E= 3.568878D+00
MO Center= 6.0D-01, 2.3D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.959343 13 H s 293 -1.949009 16 H s
162 1.454653 6 C pz 132 1.329539 5 C py
223 -1.226901 9 H s 233 1.209834 10 H s
134 1.191105 5 C s 163 -1.173227 6 C s
190 -1.169164 7 C py 333 -1.170557 20 H s
Vector 269 Occ=0.000000D+00 E= 3.579473D+00
MO Center= -1.4D+00, -1.0D-01, 4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.761597 7 C s 68 2.083653 3 O s
28 -2.021522 1 C dyz 13 1.855816 1 C pz
55 1.746859 2 C dxz 223 1.709537 9 H s
213 -1.473633 8 H s 109 1.443797 4 Si s
54 -1.398087 2 C dxy 9 1.376452 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580405D+00
MO Center= 4.2D-01, 1.3D-01, 9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.774797 19 H s 273 1.675188 14 H s
131 1.344470 5 C px 313 -1.325070 18 H s
233 1.312208 10 H s 333 1.209381 20 H s
253 -1.145619 12 H s 195 1.131998 7 C pz
8 -1.116970 1 C py 207 -1.110730 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.581956D+00
MO Center= 3.0D-01, 6.8D-02, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.155241 21 H s 72 1.750062 3 O s
189 -1.661510 7 C px 43 1.500774 2 C s
93 -1.450279 4 Si s 193 -1.364375 7 C px
303 -1.244131 17 H s 68 -1.136908 3 O s
206 -1.108872 7 C dxx 14 -1.096559 1 C s
Vector 272 Occ=0.000000D+00 E= 3.597073D+00
MO Center= -6.8D-01, -4.1D-01, 4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.282118 9 H s 233 -2.239777 10 H s
8 1.842108 1 C py 303 1.818350 17 H s
283 -1.752955 15 H s 9 1.508729 1 C pz
160 -1.462777 6 C px 131 1.437948 5 C px
12 1.397960 1 C py 134 1.397715 5 C s
Vector 273 Occ=0.000000D+00 E= 3.600696D+00
MO Center= 7.5D-01, 6.6D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.472658 7 C s 109 4.141354 4 Si s
39 -3.348927 2 C s 43 -3.174354 2 C s
72 2.602915 3 O s 14 1.949307 1 C s
208 -1.542693 7 C dxz 195 1.525992 7 C pz
10 1.497291 1 C s 189 1.471144 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616594D+00
MO Center= 2.9D-01, -2.7D-02, 6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.630509 8 H s 14 2.428391 1 C s
163 1.885755 6 C s 134 1.762289 5 C s
6 -1.662801 1 C s 189 -1.441945 7 C px
343 1.310640 21 H s 28 1.263936 1 C dyz
323 -1.249923 19 H s 39 1.220885 2 C s
Vector 275 Occ=0.000000D+00 E= 3.622163D+00
MO Center= 6.2D-02, 1.2D-01, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.829708 20 H s 323 1.775915 19 H s
253 1.669837 12 H s 134 1.558790 5 C s
243 -1.559337 11 H s 190 -1.551273 7 C py
54 -1.496132 2 C dxy 163 -1.446130 6 C s
293 1.427797 16 H s 162 -1.379420 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.630749D+00
MO Center= 7.3D-02, -1.4D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.540765 2 C s 72 -2.390744 3 O s
263 -2.181900 13 H s 132 -1.801179 5 C py
213 1.772001 8 H s 233 -1.749295 10 H s
293 -1.749766 16 H s 273 1.701450 14 H s
162 1.532285 6 C pz 41 1.511468 2 C py
Vector 277 Occ=0.000000D+00 E= 3.630826D+00
MO Center= -1.1D+00, -4.1D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.340203 12 H s 243 3.164983 11 H s
37 2.046622 2 C py 42 1.942140 2 C pz
38 1.890438 2 C pz 223 1.886727 9 H s
58 1.812072 2 C dzz 41 1.684437 2 C py
56 -1.497761 2 C dyy 323 1.471582 19 H s
Vector 278 Occ=0.000000D+00 E= 3.642726D+00
MO Center= -1.8D-01, -1.4D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.717273 19 H s 207 1.563890 7 C dxy
55 1.435405 2 C dxz 223 -1.411034 9 H s
283 -1.363338 15 H s 243 -1.234471 11 H s
333 -1.228579 20 H s 93 1.162927 4 Si s
26 1.045520 1 C dxz 56 1.050180 2 C dyy
Vector 279 Occ=0.000000D+00 E= 3.643522D+00
MO Center= -8.6D-02, -9.2D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.027853 4 Si s 253 -1.753508 12 H s
233 -1.744454 10 H s 35 1.707604 2 C s
6 1.669584 1 C s 192 -1.615425 7 C s
73 -1.508994 3 O px 208 -1.515632 7 C dxz
112 1.495491 4 Si pz 243 -1.449562 11 H s
Vector 280 Occ=0.000000D+00 E= 3.649573D+00
MO Center= 4.7D-03, -2.5D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.182808 4 Si s 138 -2.151187 5 C s
167 -2.129878 6 C s 263 1.796888 13 H s
293 1.760122 16 H s 14 -1.687769 1 C s
57 -1.604435 2 C dyz 123 -1.552317 4 Si dyz
213 1.515308 8 H s 163 1.400132 6 C s
Vector 281 Occ=0.000000D+00 E= 3.657057D+00
MO Center= 5.6D-01, -1.7D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.310010 4 Si s 93 -3.426193 4 Si s
134 2.915560 5 C s 163 2.905956 6 C s
68 -2.513566 3 O s 72 2.307652 3 O s
192 2.131091 7 C s 138 -2.077451 5 C s
167 -2.072250 6 C s 39 -2.056299 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713628D+00
MO Center= -1.1D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.222604 4 Si s 43 -4.445145 2 C s
39 -4.142374 2 C s 68 -3.655053 3 O s
112 2.363822 4 Si pz 213 -2.328203 8 H s
44 -2.031399 2 C px 35 1.994603 2 C s
283 1.958936 15 H s 303 1.958778 17 H s
Vector 283 Occ=0.000000D+00 E= 3.780596D+00
MO Center= -9.9D-01, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.982240 4 Si s 68 4.651832 3 O s
43 -4.023911 2 C s 72 -2.274671 3 O s
14 2.157534 1 C s 163 1.979302 6 C s
134 1.953225 5 C s 39 1.866457 2 C s
93 1.811560 4 Si s 40 -1.536533 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808165D+00
MO Center= -1.7D+00, 2.3D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.563455 4 Si py 138 -0.557228 5 C s
238 -0.554949 10 H pz 227 -0.525982 9 H py
112 0.507955 4 Si pz 167 0.469705 6 C s
217 0.455574 8 H py 241 0.417597 10 H pz
230 0.393074 9 H py 336 -0.387270 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819710D+00
MO Center= 8.7D-01, -1.1D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.882176 5 C s 167 -0.853779 6 C s
107 -0.570975 4 Si py 134 0.547902 5 C s
41 -0.543636 2 C py 108 -0.462535 4 Si pz
163 -0.458029 6 C s 42 -0.448718 2 C pz
253 0.438143 12 H s 243 -0.435589 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828460D+00
MO Center= 1.6D-01, 5.1D-01, -6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.605660 5 C s 111 0.579598 4 Si py
163 -0.497685 6 C s 45 -0.482877 2 C py
41 -0.443293 2 C py 112 0.438749 4 Si pz
336 0.437398 20 H px 107 -0.431112 4 Si py
244 -0.426736 11 H s 254 0.428452 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843871D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.017645 4 Si s 196 2.245329 7 C s
112 2.233069 4 Si pz 167 -2.151231 6 C s
68 2.121781 3 O s 138 -2.104828 5 C s
40 -1.903901 2 C px 111 -1.835633 4 Si py
14 -1.273447 1 C s 44 -1.220987 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947355D+00
MO Center= -7.1D-01, -8.2D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.400306 5 C s 167 -1.347256 6 C s
248 0.715883 11 H pz 257 0.694654 12 H py
260 -0.623194 12 H py 111 -0.610808 4 Si py
251 -0.610749 11 H pz 41 0.578134 2 C py
112 -0.517364 4 Si pz 37 -0.486966 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966336D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.848269 2 C s 14 -1.520385 1 C s
109 -1.466573 4 Si s 39 0.941255 2 C s
11 0.802589 1 C px 112 -0.776165 4 Si pz
93 -0.770832 4 Si s 167 0.714271 6 C s
111 0.647686 4 Si py 138 0.649328 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971416D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.884071 5 C s 167 -0.808167 6 C s
163 -0.628464 6 C s 134 0.624891 5 C s
243 -0.571093 11 H s 253 0.570982 12 H s
307 0.507122 17 H py 288 0.487188 15 H pz
164 0.479440 6 C px 178 0.474163 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998324D+00
MO Center= 6.3D-02, -1.5D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.917805 5 C s 163 -0.907001 6 C s
173 -0.425349 6 C dxz 181 -0.410890 6 C dyz
143 -0.404896 5 C dxy 170 0.397270 6 C pz
223 -0.395926 9 H s 233 0.385283 10 H s
140 0.380499 5 C py 179 0.379778 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013134D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.701140 1 C s 43 -4.059957 2 C s
93 3.797513 4 Si s 39 2.475461 2 C s
10 -1.916437 1 C s 72 -1.755079 3 O s
11 -1.744056 1 C px 40 -1.507161 2 C px
44 1.493895 2 C px 35 -1.379754 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027758D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.827356 11 H s 254 -0.816649 12 H s
41 0.756637 2 C py 45 0.688005 2 C py
243 0.667101 11 H s 253 -0.658675 12 H s
42 0.610247 2 C pz 226 -0.570186 9 H px
46 0.560626 2 C pz 236 0.561029 10 H px
Vector 294 Occ=0.000000D+00 E= 4.060121D+00
MO Center= 5.0D-01, 7.5D-01, -8.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.439402 6 C s 134 3.242342 5 C s
167 -2.564044 6 C s 138 2.398688 5 C s
107 -2.146805 4 Si py 108 -1.614856 4 Si pz
159 0.793203 6 C s 130 -0.755989 5 C s
169 -0.731022 6 C py 141 -0.665041 5 C pz
Vector 295 Occ=0.000000D+00 E= 4.076205D+00
MO Center= -1.4D+00, -5.3D-01, 4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.641900 7 C s 72 2.608337 3 O s
93 -2.317580 4 Si s 134 -2.031769 5 C s
196 1.960287 7 C s 108 1.940136 4 Si pz
163 -1.736875 6 C s 14 1.568911 1 C s
138 -1.468506 5 C s 43 -1.395800 2 C s
Vector 296 Occ=0.000000D+00 E= 4.078982D+00
MO Center= -2.6D-01, -2.6D-01, 3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.567837 4 Si py 259 -0.537798 12 H px
12 -0.489120 1 C py 249 0.479065 11 H px
256 0.477426 12 H px 246 -0.446321 11 H px
229 -0.425232 9 H px 54 0.416492 2 C dxy
234 0.415464 10 H s 55 0.400482 2 C dxz
Vector 297 Occ=0.000000D+00 E= 4.081693D+00
MO Center= 4.6D-01, -3.4D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.092385 7 C s 196 2.985788 7 C s
109 2.778217 4 Si s 39 -2.491185 2 C s
138 -1.939608 5 C s 167 -1.947158 6 C s
108 1.746580 4 Si pz 14 -1.698691 1 C s
107 -1.462192 4 Si py 93 1.339566 4 Si s
Vector 298 Occ=0.000000D+00 E= 4.087567D+00
MO Center= 6.5D-01, 3.6D-02, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.986102 4 Si s 14 -2.798542 1 C s
138 -2.653358 5 C s 167 -2.557709 6 C s
106 1.946154 4 Si px 43 1.879917 2 C s
93 -1.771944 4 Si s 72 1.598636 3 O s
73 1.300111 3 O px 112 1.040375 4 Si pz
Vector 299 Occ=0.000000D+00 E= 4.130234D+00
MO Center= -1.6D+00, -5.0D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.033003 1 C s 196 -1.646801 7 C s
109 -1.630914 4 Si s 44 1.609193 2 C px
112 -1.427881 4 Si pz 111 1.210799 4 Si py
72 1.111445 3 O s 39 -1.009354 2 C s
167 1.009382 6 C s 108 -0.994877 4 Si pz
Vector 300 Occ=0.000000D+00 E= 4.131129D+00
MO Center= -2.6D+00, -5.0D-01, 8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.757814 1 C pz 134 -0.737182 5 C s
163 0.687444 6 C s 220 -0.643817 8 H py
217 0.625224 8 H py 107 0.608219 4 Si py
12 0.576012 1 C py 241 -0.553839 10 H pz
238 0.538567 10 H pz 26 -0.511258 1 C dxz
Vector 301 Occ=0.000000D+00 E= 4.141497D+00
MO Center= 1.4D+00, 2.9D-02, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.492140 4 Si s 14 -1.491517 1 C s
138 -1.116612 5 C s 167 -1.094794 6 C s
106 0.974895 4 Si px 44 -0.922768 2 C px
39 0.866943 2 C s 108 0.868515 4 Si pz
93 -0.817985 4 Si s 40 0.754629 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150996D+00
MO Center= 1.3D+00, 7.4D-01, -8.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.943753 7 C py 107 -0.780046 4 Si py
195 0.753682 7 C pz 108 -0.699454 4 Si pz
350 -0.606162 21 H py 347 0.581135 21 H py
135 -0.575427 5 C px 164 0.533829 6 C px
351 -0.496196 21 H pz 348 0.474638 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.157921D+00
MO Center= 6.2D-01, -4.7D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.041562 6 C px 135 -0.854919 5 C px
274 -0.656741 14 H s 314 0.588464 18 H s
136 0.530835 5 C py 299 -0.497577 16 H px
253 0.488343 12 H s 269 0.466588 13 H px
296 0.462453 16 H px 319 -0.454652 18 H px
Vector 304 Occ=0.000000D+00 E= 4.159269D+00
MO Center= 3.0D-01, 5.3D-01, -4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.145147 4 Si s 193 -1.031739 7 C px
93 0.946460 4 Si s 10 -0.876007 1 C s
39 0.692418 2 C s 135 0.667851 5 C px
166 -0.646685 6 C pz 43 -0.632002 2 C s
44 -0.593371 2 C px 344 0.591042 21 H s
Vector 305 Occ=0.000000D+00 E= 4.168848D+00
MO Center= 1.4D+00, 4.8D-01, -5.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.162558 3 O s 93 -5.800767 4 Si s
106 3.907922 4 Si px 39 -3.106182 2 C s
73 1.801750 3 O px 109 1.741038 4 Si s
10 1.610995 1 C s 110 -1.404401 4 Si px
68 -1.235616 3 O s 43 -1.220412 2 C s
Vector 306 Occ=0.000000D+00 E= 4.204755D+00
MO Center= -1.3D+00, -6.1D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.081500 2 C s 43 2.705940 2 C s
68 -2.639315 3 O s 93 -2.206417 4 Si s
109 -2.161986 4 Si s 14 -2.017404 1 C s
42 -1.464534 2 C pz 41 1.195208 2 C py
10 -1.019300 1 C s 73 0.803864 3 O px
Vector 307 Occ=0.000000D+00 E= 4.209022D+00
MO Center= 1.2D+00, -4.1D-02, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.998688 6 C pz 136 0.861276 5 C py
137 -0.838004 5 C pz 138 -0.789657 5 C s
167 0.732928 6 C s 194 -0.688724 7 C py
165 -0.622249 6 C py 195 -0.550288 7 C pz
311 -0.510622 17 H pz 264 0.471600 13 H s
Vector 308 Occ=0.000000D+00 E= 4.252088D+00
MO Center= -1.1D+00, -1.4D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.724792 4 Si s 10 -2.402559 1 C s
109 2.177850 4 Si s 72 -1.750805 3 O s
163 -1.709556 6 C s 134 -1.692365 5 C s
14 -1.171857 1 C s 40 -1.158794 2 C px
108 0.939087 4 Si pz 11 -0.901368 1 C px
Vector 309 Occ=0.000000D+00 E= 4.262990D+00
MO Center= -2.0D-01, -2.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.177567 4 Si s 72 -2.255059 3 O s
39 1.458424 2 C s 10 1.288775 1 C s
43 1.291375 2 C s 68 -1.256942 3 O s
196 -0.880745 7 C s 92 -0.854499 4 Si s
40 0.844929 2 C px 109 0.811533 4 Si s
Vector 310 Occ=0.000000D+00 E= 4.274659D+00
MO Center= 1.2D+00, 9.5D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.542443 7 C s 14 3.430289 1 C s
134 -2.850572 5 C s 109 -2.040472 4 Si s
43 -1.863978 2 C s 195 1.465673 7 C pz
137 1.393910 5 C pz 44 1.298386 2 C px
112 -1.174692 4 Si pz 194 -1.049692 7 C py
Vector 311 Occ=0.000000D+00 E= 4.275532D+00
MO Center= 1.5D+00, -5.7D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.025285 6 C s 134 -2.980869 5 C s
165 1.770377 6 C py 138 -1.391675 5 C s
136 1.238889 5 C py 167 1.232032 6 C s
104 1.213101 4 Si py 14 -1.109427 1 C s
192 -1.095284 7 C s 137 0.983024 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.335471D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.189906 4 Si s 40 -3.030765 2 C px
109 2.914175 4 Si s 10 -1.604526 1 C s
72 -1.608523 3 O s 134 -1.519267 5 C s
138 -1.440028 5 C s 163 -1.433425 6 C s
167 -1.414682 6 C s 43 -1.374615 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471876D+00
MO Center= 1.6D+00, -3.5D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.915402 5 C s 167 -4.810525 6 C s
130 1.521655 5 C s 159 -1.506276 6 C s
264 -1.329444 13 H s 294 1.314775 16 H s
284 -1.282879 15 H s 304 1.271112 17 H s
165 1.249614 6 C py 274 -1.255461 14 H s
Vector 314 Occ=0.000000D+00 E= 4.478825D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.364270 7 C s 112 2.832929 4 Si pz
167 -2.788614 6 C s 138 -2.757555 5 C s
111 -2.317129 4 Si py 192 -2.254224 7 C s
188 2.206661 7 C s 14 -2.164029 1 C s
43 1.995194 2 C s 206 1.796625 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.498243D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.334856 4 Si s 93 -5.196263 4 Si s
167 -5.164125 6 C s 138 -5.118033 5 C s
134 2.888383 5 C s 163 2.889126 6 C s
196 -2.561316 7 C s 130 -1.912542 5 C s
159 -1.921464 6 C s 43 1.795818 2 C s
Vector 316 Occ=0.000000D+00 E= 4.514963D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.660925 4 Si s 14 -3.710208 1 C s
138 -2.273477 5 C s 167 -2.274703 6 C s
93 -2.250371 4 Si s 43 -1.848557 2 C s
72 1.589771 3 O s 73 1.563619 3 O px
244 1.385709 11 H s 254 1.390733 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879187D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.827509 2 C s 109 -3.361246 4 Si s
14 -2.172273 1 C s 7 -1.494069 1 C px
36 -1.326896 2 C px 24 -1.235568 1 C dxx
53 1.200589 2 C dxx 6 -1.173764 1 C s
35 1.105004 2 C s 68 1.097685 3 O s
Vector 318 Occ=0.000000D+00 E= 5.031953D+00
MO Center= 1.2D+00, 1.1D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.781787 6 C dyz 162 -0.743669 6 C pz
132 -0.692381 5 C py 146 -0.664552 5 C dyz
190 0.552794 7 C py 263 -0.514612 13 H s
293 0.509937 16 H s 201 -0.484067 7 C dxy
268 0.471557 13 H pz 191 0.453189 7 C pz
Vector 319 Occ=0.000000D+00 E= 5.039829D+00
MO Center= -1.5D+00, -6.1D-01, 7.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.927765 11 H s 253 -0.928978 12 H s
37 0.909383 2 C py 38 0.734423 2 C pz
247 0.667276 11 H py 223 0.661183 9 H s
233 -0.660247 10 H s 258 0.645582 12 H pz
8 0.635496 1 C py 244 -0.553210 11 H s
Vector 320 Occ=0.000000D+00 E= 5.042546D+00
MO Center= 1.4D+00, -2.3D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.774541 5 C px 160 -0.743051 6 C px
138 -0.690681 5 C s 286 0.684105 15 H px
306 -0.664886 17 H px 284 0.645796 15 H s
304 -0.622011 17 H s 167 0.605254 6 C s
283 -0.574005 15 H s 303 0.559051 17 H s
Vector 321 Occ=0.000000D+00 E= 5.045728D+00
MO Center= 1.5D+00, 7.7D-01, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.023932 7 C px 109 -1.009368 4 Si s
43 0.958405 2 C s 196 -0.918298 7 C s
346 0.829195 21 H px 14 -0.795939 1 C s
167 0.798647 6 C s 344 0.766513 21 H s
138 0.709050 5 C s 343 -0.698807 21 H s
Vector 322 Occ=0.000000D+00 E= 5.066433D+00
MO Center= 9.4D-01, 9.5D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.873593 7 C py 138 0.719182 5 C s
191 0.708370 7 C pz 201 -0.693587 7 C dxy
327 0.682404 19 H py 323 -0.669461 19 H s
333 0.660116 20 H s 338 0.646051 20 H pz
167 -0.631074 6 C s 202 -0.527177 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070727D+00
MO Center= 1.6D+00, 2.1D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.353506 4 Si s 196 -1.027246 7 C s
93 -0.917025 4 Si s 43 0.897489 2 C s
14 -0.802326 1 C s 189 -0.796542 7 C px
167 -0.717660 6 C s 131 -0.714073 5 C px
160 -0.701146 6 C px 192 0.704562 7 C s
Vector 324 Occ=0.000000D+00 E= 5.073340D+00
MO Center= 1.0D-01, -4.1D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.379520 4 Si s 14 -1.553269 1 C s
44 -1.290117 2 C px 112 1.235177 4 Si pz
111 -1.047043 4 Si py 167 -0.840504 6 C s
175 -0.787146 6 C dyz 138 -0.767656 5 C s
162 0.751910 6 C pz 132 -0.690682 5 C py
Vector 325 Occ=0.000000D+00 E= 5.087338D+00
MO Center= -1.8D+00, -5.7D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.059563 4 Si s 68 -1.230327 3 O s
213 0.969138 8 H s 9 -0.961134 1 C pz
44 -0.893400 2 C px 22 0.797000 1 C dyz
8 0.781932 1 C py 43 -0.751776 2 C s
20 0.705969 1 C dxz 214 -0.620054 8 H s
Vector 326 Occ=0.000000D+00 E= 5.115307D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.925921 1 C py 9 0.748252 1 C pz
237 0.706903 10 H py 228 0.683410 9 H pz
223 0.627454 9 H s 233 -0.626332 10 H s
138 0.622508 5 C s 167 -0.614143 6 C s
244 0.596338 11 H s 254 -0.595963 12 H s
Vector 327 Occ=0.000000D+00 E= 5.144109D+00
MO Center= -9.3D-01, 4.1D-02, -7.5D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.390318 6 C s 138 -1.350324 5 C s
66 -1.259775 3 O py 70 1.094365 3 O py
67 -1.017369 3 O pz 62 0.968043 3 O py
245 0.944113 11 H s 255 -0.943041 12 H s
71 0.882111 3 O pz 45 0.852506 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326301D+00
MO Center= -9.6D-01, 3.5D-02, -6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.312711 4 Si s 69 2.648271 3 O px
68 2.613723 3 O s 103 1.769422 4 Si px
119 -1.453209 4 Si dxx 65 -1.423675 3 O px
73 -1.370835 3 O px 196 -1.218063 7 C s
43 -1.204110 2 C s 72 -1.025372 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708759D+00
MO Center= -1.0D+00, -6.1D-02, 4.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.220440 2 C s 93 3.101894 4 Si s
72 -2.389044 3 O s 109 1.633158 4 Si s
69 1.520150 3 O px 192 -1.452046 7 C s
65 -1.268418 3 O px 73 -1.108551 3 O px
67 1.038963 3 O pz 103 0.962941 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.989326D+00
MO Center= -8.5D-01, 7.0D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.657331 3 O s 93 1.631845 4 Si s
80 1.535114 3 O dyz 196 1.265225 7 C s
163 -1.042339 6 C s 134 -1.028979 5 C s
86 -0.995416 3 O dyz 78 -0.915262 3 O dxz
103 0.869790 4 Si px 43 -0.777163 2 C s
Vector 331 Occ=0.000000D+00 E= 7.015511D+00
MO Center= -8.5D-01, 7.3D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.406185 3 O dxy 78 1.140871 3 O dxz
83 -0.904162 3 O dxy 84 -0.733042 3 O dxz
104 0.620058 4 Si py 243 0.513933 11 H s
105 0.508075 4 Si pz 253 -0.506970 12 H s
54 0.437875 2 C dxy 81 0.422262 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.084989D+00
MO Center= -8.7D-01, 7.7D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.901731 3 O dyy 81 -0.886834 3 O dzz
77 0.648788 3 O dxy 85 -0.640345 3 O dyy
87 0.627628 3 O dzz 78 0.562371 3 O dxz
54 -0.519580 2 C dxy 83 -0.475211 3 O dxy
55 -0.429989 2 C dxz 84 -0.411449 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.380255D+00
MO Center= -8.5D-01, 9.3D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.853742 3 O s 109 -2.120582 4 Si s
103 1.326565 4 Si px 43 -1.121533 2 C s
78 1.119174 3 O dxz 84 -1.094253 3 O dxz
77 -0.966427 3 O dxy 83 0.940714 3 O dxy
92 -0.863250 4 Si s 64 -0.826233 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443608D+00
MO Center= -8.4D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.824992 3 O px 43 1.408623 2 C s
14 -1.310991 1 C s 103 1.199826 4 Si px
35 1.058895 2 C s 92 -1.033327 4 Si s
86 1.021817 3 O dyz 40 1.011700 2 C px
72 -1.006935 3 O s 80 -0.987508 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.726057D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.378227 4 Si s 192 -4.474253 7 C s
134 -4.023928 5 C s 163 -4.025639 6 C s
92 3.192815 4 Si s 188 -2.563000 7 C s
119 -2.377766 4 Si dxx 72 -2.313791 3 O s
122 -2.211216 4 Si dyy 124 -2.221034 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832897D+00
MO Center= -2.2D+00, -4.3D-01, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.174267 1 C s 6 5.587118 1 C s
39 3.326968 2 C s 18 -2.735698 1 C dxx
21 -2.727115 1 C dyy 23 -2.726952 1 C dzz
14 2.228797 1 C s 35 2.215322 2 C s
29 -2.198724 1 C dzz 27 -2.185093 1 C dyy
Vector 337 Occ=0.000000D+00 E= 8.842876D+00
MO Center= -1.1D+00, -2.5D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.543267 2 C s 10 -5.588008 1 C s
35 3.315565 2 C s 192 3.238736 7 C s
6 -2.862481 1 C s 188 2.644759 7 C s
163 -2.456767 6 C s 134 -2.369913 5 C s
56 -2.278556 2 C dyy 58 -2.250018 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857163D+00
MO Center= 1.5D+00, -2.8D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.243705 5 C s 163 -6.146007 6 C s
130 4.167790 5 C s 159 -4.121587 6 C s
142 -2.280808 5 C dxx 145 -2.285276 5 C dyy
147 -2.277848 5 C dzz 171 2.252345 6 C dxx
174 2.249165 6 C dyy 176 2.257644 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869314D+00
MO Center= 1.9D-02, 9.1D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.540582 2 C s 192 -5.552170 7 C s
188 -3.316789 7 C s 163 3.285934 6 C s
35 3.223565 2 C s 134 3.181651 5 C s
109 -3.127882 4 Si s 56 -2.357858 2 C dyy
58 -2.334661 2 C dzz 53 -2.311132 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913396D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.255325 4 Si s 93 5.305242 4 Si s
92 3.585429 4 Si s 192 3.358221 7 C s
188 2.935948 7 C s 134 2.769756 5 C s
163 2.761636 6 C s 130 2.435770 5 C s
159 2.437628 6 C s 72 -2.226398 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156849D+01
MO Center= 7.9D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.257835 4 Si py 98 1.106020 4 Si py
101 -1.016829 4 Si py 105 1.016110 4 Si pz
95 -0.929406 4 Si py 99 0.893379 4 Si pz
102 -0.821379 4 Si pz 167 -0.824014 6 C s
138 0.794436 5 C s 96 -0.750719 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161607D+01
MO Center= 7.9D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.547395 4 Si s 196 2.071342 7 C s
112 1.818615 4 Si pz 138 -1.755694 5 C s
167 -1.763400 6 C s 14 -1.658932 1 C s
111 -1.486886 4 Si py 105 -1.289383 4 Si pz
44 -1.092252 2 C px 99 -1.085483 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173778D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.239340 4 Si s 103 -1.706390 4 Si px
97 -1.411532 4 Si px 100 1.383683 4 Si px
10 -1.341639 1 C s 109 1.193648 4 Si s
94 1.164405 4 Si px 68 -1.063950 3 O s
73 -1.017865 3 O px 72 -0.828899 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792531D+01
MO Center= -8.8D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512824 3 O s 68 7.472131 3 O s
72 -4.361477 3 O s 43 3.480934 2 C s
76 -3.328862 3 O dxx 79 -3.324095 3 O dyy
81 -3.323985 3 O dzz 87 -2.913515 3 O dzz
82 -2.898774 3 O dxx 85 -2.913175 3 O dyy
Vector 345 Occ=0.000000D+00 E= 3.506741D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.225126 1 C s 6 4.407933 1 C s
39 4.059089 2 C s 109 -3.683750 4 Si s
134 -3.661370 5 C s 163 -3.638573 6 C s
2 -3.300467 1 C s 130 -2.239665 5 C s
159 -2.227857 6 C s 18 -2.036445 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518395D+01
MO Center= 9.5D-01, 1.1D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.168276 7 C s 188 4.739153 7 C s
109 4.570704 4 Si s 184 -4.183488 7 C s
211 -3.022288 7 C dzz 209 -2.971694 7 C dyy
206 -2.876258 7 C dxx 200 -2.549353 7 C dxx
203 -2.550681 7 C dyy 205 -2.551894 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526190D+01
MO Center= -2.4D-01, -4.1D-01, 4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.391924 6 C s 10 6.198558 1 C s
134 4.432846 5 C s 192 -3.735181 7 C s
6 3.241018 1 C s 14 2.852167 1 C s
159 2.847812 6 C s 2 -2.746873 1 C s
155 -2.654378 6 C s 196 -2.134978 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526625D+01
MO Center= 1.5D+00, -7.0D-02, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.050908 5 C s 163 -6.559779 6 C s
130 3.774417 5 C s 126 -3.481602 5 C s
159 -3.118911 6 C s 155 2.869609 6 C s
153 -2.625052 5 C dzz 148 -2.547121 5 C dxx
151 -2.494200 5 C dyy 180 2.161541 6 C dyy
Vector 349 Occ=0.000000D+00 E= 3.565572D+01
MO Center= -1.4D+00, -6.4D-01, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.156369 2 C s 31 -4.264709 2 C s
10 -4.035780 1 C s 35 3.955407 2 C s
53 -3.538994 2 C dxx 56 -3.511109 2 C dyy
58 -3.483548 2 C dzz 109 -3.149830 4 Si s
72 -2.748101 3 O s 50 -2.640272 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814021D+01
MO Center= -8.8D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.735517 3 O s 64 5.219784 3 O s
72 -4.925918 3 O s 60 -4.417458 3 O s
43 3.902713 2 C s 93 2.868833 4 Si s
59 2.729989 3 O s 85 -2.733432 3 O dyy
87 -2.737642 3 O dzz 82 -2.706167 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451860D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.284901 4 Si s 89 1.929112 4 Si s
90 -1.637249 4 Si s 88 -1.565715 4 Si s
92 1.107325 4 Si s 109 1.112766 4 Si s
72 -0.752664 3 O s 91 0.744391 4 Si s
119 -0.696447 4 Si dxx 122 -0.649249 4 Si dyy
center of mass
--------------
x = 0.03691087 y = 0.00307499 z = -0.00214956
moments of inertia (a.u.)
------------------
728.056519539995 -190.906480404573 215.791625649039
-190.906480404573 1466.307651909818 66.190274875235
215.791625649039 66.190274875235 1447.412201478341
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.159936 -1.285095 -1.285095 2.730125
1 0 1 0 -0.223872 0.356031 0.356031 -0.935934
1 0 0 1 0.282396 -0.498160 -0.498160 1.278716
2 2 0 0 -39.382561 -349.628258 -349.628258 659.873955
2 1 1 0 1.029610 -55.880549 -55.880549 112.790707
2 1 0 1 -1.250588 63.196830 63.196830 -127.644248
2 0 2 0 -40.076440 -134.741327 -134.741327 229.406215
2 0 1 1 -0.210379 19.525464 19.525464 -39.261307
2 0 0 2 -40.040864 -140.337212 -140.337212 240.633559
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797450 -1.049692 1.149596 -0.000278 0.000048 -0.000077
2 C -2.974463 -1.331793 1.572312 0.000543 -0.000071 0.000162
3 O -1.650581 0.155304 -0.235692 -0.000315 -0.000033 -0.000004
4 Si 1.481668 0.385505 -0.438135 0.000313 -0.000122 0.000183
5 C 2.825707 1.696660 2.579768 -0.000034 0.000122 0.000124
6 C 2.918434 -2.799688 -1.088703 -0.000045 -0.000152 -0.000109
7 C 2.045597 2.599000 -3.137420 0.000220 0.000140 -0.000156
8 H -6.844865 -2.177597 2.521200 0.000148 0.000106 -0.000128
9 H -6.311944 -1.678047 -0.742565 -0.000047 0.000057 0.000140
10 H -6.365828 0.919047 1.351843 -0.000039 -0.000142 -0.000030
11 H -2.430463 -3.320285 1.394115 -0.000118 0.000188 0.000107
12 H -2.484634 -0.724859 3.488833 -0.000114 -0.000154 -0.000179
13 H 2.509189 0.433043 4.178241 0.000089 0.000011 -0.000125
14 H 1.982591 3.521414 3.036967 0.000086 -0.000131 -0.000060
15 H 4.863127 1.970589 2.408911 -0.000227 -0.000032 -0.000015
16 H 2.598474 -4.121433 0.461354 0.000080 0.000118 -0.000038
17 H 4.958879 -2.638100 -1.345363 -0.000226 0.000018 0.000027
18 H 2.133312 -3.631442 -2.803725 0.000084 0.000090 0.000116
19 H 1.166943 4.428749 -2.780527 0.000085 -0.000076 0.000016
20 H 1.248937 1.846041 -4.882651 0.000107 -0.000010 0.000073
21 H 4.060750 2.910527 -3.441810 -0.000313 0.000028 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 45.55 |
----------------------------------------
| WALL | 0.04 | 45.61 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -563.89156671 -9.5D-06 0.00030 0.00008 0.00760 0.01944 1980.5
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.51787 0.00023
2 Stretch 1 8 1.09100 -0.00022
3 Stretch 1 9 1.08962 -0.00014
4 Stretch 1 10 1.08963 -0.00013
5 Stretch 2 3 1.42318 -0.00006
6 Stretch 2 11 1.09500 -0.00022
7 Stretch 2 12 1.09494 -0.00024
8 Stretch 3 4 1.66543 0.00022
9 Stretch 4 5 1.88087 -0.00011
10 Stretch 4 6 1.88085 -0.00011
11 Stretch 4 7 1.87120 0.00014
12 Stretch 5 13 1.09119 -0.00012
13 Stretch 5 14 1.09088 -0.00016
14 Stretch 5 15 1.09161 -0.00023
15 Stretch 6 16 1.09119 -0.00012
16 Stretch 6 17 1.09162 -0.00023
17 Stretch 6 18 1.09087 -0.00016
18 Stretch 7 19 1.09059 -0.00010
19 Stretch 7 20 1.09060 -0.00010
20 Stretch 7 21 1.09100 -0.00030
21 Bend 1 2 3 109.33026 -0.00003
22 Bend 1 2 11 109.91084 -0.00002
23 Bend 1 2 12 109.91574 -0.00002
24 Bend 2 1 8 110.37432 -0.00006
25 Bend 2 1 9 110.56842 0.00006
26 Bend 2 1 10 110.56216 0.00006
27 Bend 2 3 4 125.00178 -0.00002
28 Bend 3 2 11 110.12428 0.00004
29 Bend 3 2 12 110.11791 0.00004
30 Bend 3 4 5 110.40831 -0.00001
31 Bend 3 4 6 110.39787 -0.00001
32 Bend 3 4 7 104.69127 0.00001
33 Bend 4 5 13 111.96844 -0.00001
34 Bend 4 5 14 111.11174 0.00001
35 Bend 4 5 15 110.61829 -0.00003
36 Bend 4 6 16 111.96922 -0.00001
37 Bend 4 6 17 110.63524 -0.00003
38 Bend 4 6 18 111.09429 0.00001
39 Bend 4 7 19 110.82888 -0.00002
40 Bend 4 7 20 110.85949 -0.00002
41 Bend 4 7 21 111.29503 0.00007
42 Bend 5 4 6 109.45926 0.00001
43 Bend 5 4 7 110.91169 -0.00001
44 Bend 6 4 7 110.90274 -0.00001
45 Bend 8 1 9 108.50954 -0.00001
46 Bend 8 1 10 108.51130 -0.00001
47 Bend 9 1 10 108.24369 -0.00005
48 Bend 11 2 12 107.42204 -0.00002
49 Bend 13 5 14 107.92258 0.00003
50 Bend 13 5 15 107.28869 0.00000
51 Bend 14 5 15 107.74467 0.00001
52 Bend 16 6 17 107.29043 0.00001
53 Bend 16 6 18 107.91837 0.00003
54 Bend 17 6 18 107.74713 0.00001
55 Bend 19 7 20 107.83095 0.00003
56 Bend 19 7 21 107.94668 -0.00004
57 Bend 20 7 21 107.93928 -0.00004
58 Torsion 1 2 3 4 179.97905 -0.00000
59 Torsion 2 3 4 5 -60.27125 0.00000
60 Torsion 2 3 4 6 60.89879 0.00001
61 Torsion 2 3 4 7 -179.69419 0.00001
62 Torsion 3 2 1 8 -179.97341 0.00000
63 Torsion 3 2 1 9 59.95589 0.00001
64 Torsion 3 2 1 10 -59.90457 -0.00001
65 Torsion 3 4 5 13 64.22855 0.00002
66 Torsion 3 4 5 14 -56.53183 -0.00001
67 Torsion 3 4 5 15 -176.15740 0.00000
68 Torsion 3 4 6 16 -64.07265 -0.00002
69 Torsion 3 4 6 17 176.29910 -0.00000
70 Torsion 3 4 6 18 56.67066 0.00001
71 Torsion 3 4 7 19 59.36521 0.00000
72 Torsion 3 4 7 20 -60.34204 -0.00001
73 Torsion 3 4 7 21 179.50597 -0.00000
74 Torsion 4 3 2 11 -59.16323 -0.00002
75 Torsion 4 3 2 12 59.11926 0.00002
76 Torsion 5 4 6 16 57.66013 -0.00002
77 Torsion 5 4 6 17 -61.96813 -0.00000
78 Torsion 5 4 6 18 178.40344 0.00001
79 Torsion 5 4 7 19 -59.71884 0.00001
80 Torsion 5 4 7 20 -179.42609 -0.00001
81 Torsion 5 4 7 21 60.42192 0.00000
82 Torsion 6 4 5 13 -57.49795 0.00003
83 Torsion 6 4 5 14 -178.25833 -0.00001
84 Torsion 6 4 5 15 62.11609 0.00000
85 Torsion 6 4 7 19 178.43230 -0.00000
86 Torsion 6 4 7 20 58.72504 -0.00002
87 Torsion 6 4 7 21 -61.42694 -0.00001
88 Torsion 7 4 5 13 179.81290 0.00003
89 Torsion 7 4 5 14 59.05252 -0.00000
90 Torsion 7 4 5 15 -60.57305 0.00001
91 Torsion 7 4 6 16 -179.64540 -0.00003
92 Torsion 7 4 6 17 60.72635 -0.00000
93 Torsion 7 4 6 18 -58.90209 0.00001
94 Torsion 8 1 2 11 59.03905 -0.00002
95 Torsion 8 1 2 12 -58.99067 0.00002
96 Torsion 9 1 2 11 -61.03164 -0.00001
97 Torsion 9 1 2 12 -179.06137 0.00003
98 Torsion 10 1 2 11 179.10789 -0.00003
99 Torsion 10 1 2 12 61.07817 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=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 1983.7
Time prior to 1st pass: 1983.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915677107 -9.68D+02 1.02D-05 3.75D-06 2007.9
d= 0,ls=0.0,diis 2 -563.8915681612 -4.51D-07 3.73D-06 6.39D-07 2032.1
Total DFT energy = -563.891568161174
One electron energy = -1575.405724961541
Coulomb energy = 669.048146206591
Exchange-Corr. energy = -62.074960814195
Nuclear repulsion energy = 404.540971407971
Numeric. integr. density = 65.999992940677
Total iterative time = 48.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609380D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911022D+01
MO Center= -8.7D-01, 8.2D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463121 3 O s
68 0.042968 3 O s 72 -0.029158 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022171D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453082 2 C s
39 0.088209 2 C s 109 -0.025629 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016000D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453105 1 C s
10 0.067180 1 C s 6 0.031502 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014593D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565164 5 C s 126 0.453063 5 C s
134 0.070498 5 C s 130 0.027910 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014588D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565164 6 C s 155 0.453064 6 C s
163 0.070396 6 C s 159 0.027941 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014330D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565160 7 C s 184 0.453079 7 C s
192 0.069467 7 C s 188 0.028201 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263642D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566471 4 Si s 90 0.540477 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046416 4 Si s 109 0.026072 4 Si s
92 0.025087 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623358D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684582 4 Si px 94 0.401909 4 Si px
100 0.063979 4 Si px 98 0.050655 4 Si py
99 -0.043288 4 Si pz 95 0.029745 4 Si py
109 0.029662 4 Si s 96 -0.025422 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621186D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538302 4 Si pz 98 -0.423349 4 Si py
96 0.316139 4 Si pz 95 -0.248629 4 Si py
97 0.065403 4 Si px 102 0.049610 4 Si pz
101 -0.039023 4 Si py 94 0.038398 4 Si px
109 0.025842 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621093D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.539958 4 Si py 99 0.426234 4 Si pz
95 0.317072 4 Si py 96 0.250291 4 Si pz
101 0.049431 4 Si py 102 0.039014 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000207D+00
MO Center= -9.0D-01, -6.2D-02, 5.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505803 3 O s 68 0.381400 3 O s
60 -0.172692 3 O s 35 0.145512 2 C s
93 0.129149 4 Si s 59 -0.112079 3 O s
39 0.087014 2 C s 72 -0.077473 3 O s
31 -0.065045 2 C s 91 -0.057012 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.509195D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333250 1 C s 35 0.289223 2 C s
68 -0.143962 3 O s 64 -0.134316 3 O s
10 0.130282 1 C s 2 -0.124076 1 C s
93 -0.122252 4 Si s 31 -0.101106 2 C s
92 -0.087534 4 Si s 1 -0.083211 1 C s
Vector 14 Occ=2.000000D+00 E=-7.116745D-01
MO Center= 1.1D+00, 1.4D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.245087 5 C s 159 0.244652 6 C s
188 0.223705 7 C s 92 0.187065 4 Si s
91 -0.107774 4 Si s 134 0.106186 5 C s
163 0.106062 6 C s 6 0.102440 1 C s
192 0.095482 7 C s 126 -0.089314 5 C s
Vector 15 Occ=2.000000D+00 E=-6.815816D-01
MO Center= 1.6D+00, -2.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.326894 5 C s 159 -0.321264 6 C s
126 -0.117352 5 C s 155 0.115345 6 C s
134 0.113828 5 C s 163 -0.111973 6 C s
125 -0.078036 5 C s 283 0.077410 15 H s
154 0.076702 6 C s 273 0.077018 14 H s
Vector 16 Occ=2.000000D+00 E=-6.805892D-01
MO Center= 1.2D+00, 8.4D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378433 7 C s 159 -0.185491 6 C s
130 -0.174943 5 C s 184 -0.136000 7 C s
192 0.130298 7 C s 183 -0.090421 7 C s
343 0.090341 21 H s 323 0.088360 19 H s
333 0.088312 20 H s 322 0.076761 19 H s
Vector 17 Occ=2.000000D+00 E=-6.149071D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315691 2 C s 6 -0.274715 1 C s
68 -0.137542 3 O s 93 -0.133039 4 Si s
64 -0.112042 3 O s 31 -0.106550 2 C s
243 0.099386 11 H s 253 0.099372 12 H s
2 0.096431 1 C s 10 -0.089822 1 C s
Vector 18 Occ=2.000000D+00 E=-5.147560D-01
MO Center= -7.4D-01, -2.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242529 4 Si s 65 0.232494 3 O px
92 0.223234 4 Si s 69 0.218095 3 O px
109 0.168893 4 Si s 61 0.157960 3 O px
38 0.148665 2 C pz 91 -0.147445 4 Si s
37 -0.119929 2 C py 34 0.102536 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.713204D-01
MO Center= -1.7D+00, -5.9D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183196 2 C py 38 0.147870 2 C pz
243 -0.143013 11 H s 253 0.143005 12 H s
33 0.129694 2 C py 8 0.111811 1 C py
66 0.112189 3 O py 34 0.104687 2 C pz
242 -0.101922 11 H s 252 0.101914 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315615D-01
MO Center= 8.3D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292651 4 Si s 109 0.250199 4 Si s
91 -0.149210 4 Si s 161 0.140065 6 C py
133 -0.132005 5 C pz 103 0.119025 4 Si px
138 -0.107348 5 C s 165 0.107849 6 C py
167 -0.107370 6 C s 137 -0.101941 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231126D-01
MO Center= -5.1D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.174880 2 C px 7 -0.156117 1 C px
67 0.141616 3 O pz 71 0.121515 3 O pz
32 0.118517 2 C px 66 -0.113449 3 O py
40 0.110453 2 C px 3 -0.108216 1 C px
162 0.102453 6 C pz 132 -0.098582 5 C py
Vector 22 Occ=2.000000D+00 E=-4.107489D-01
MO Center= 9.8D-01, 6.3D-01, -7.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.157844 7 C py 333 -0.150540 20 H s
323 0.148999 19 H s 191 0.128699 7 C pz
186 0.113751 7 C py 332 -0.105218 20 H s
162 0.104221 6 C pz 322 0.104190 19 H s
194 0.099622 7 C py 263 -0.098459 13 H s
Vector 23 Occ=2.000000D+00 E=-4.060577D-01
MO Center= 8.5D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.145373 14 H s 313 0.144670 18 H s
162 -0.142068 6 C pz 132 0.137085 5 C py
131 -0.108420 5 C px 160 -0.104444 6 C px
158 -0.102371 6 C pz 272 0.102671 14 H s
312 0.102178 18 H s 128 0.099092 5 C py
Vector 24 Occ=2.000000D+00 E=-4.048722D-01
MO Center= -2.1D-01, -7.9D-02, 9.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.152462 8 H s 92 0.138744 4 Si s
189 -0.131401 7 C px 343 -0.124747 21 H s
7 0.112849 1 C px 212 -0.109569 8 H s
9 -0.105071 1 C pz 283 -0.101450 15 H s
303 -0.100793 17 H s 160 -0.098509 6 C px
Vector 25 Occ=2.000000D+00 E=-3.958155D-01
MO Center= 1.3D+00, -3.0D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173584 6 C px 131 0.172366 5 C px
303 -0.165417 17 H s 283 0.163470 15 H s
156 -0.124203 6 C px 127 0.123353 5 C px
164 -0.117456 6 C px 302 -0.117447 17 H s
135 0.116797 5 C px 282 0.116068 15 H s
Vector 26 Occ=2.000000D+00 E=-3.874452D-01
MO Center= 7.1D-01, 5.7D-01, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.208170 7 C px 343 0.175606 21 H s
185 0.147837 7 C px 193 0.147067 7 C px
342 0.128964 21 H s 36 -0.119878 2 C px
7 0.095581 1 C px 40 -0.094732 2 C px
131 -0.087736 5 C px 283 -0.085998 15 H s
Vector 27 Occ=2.000000D+00 E=-3.837565D-01
MO Center= 1.2D+00, 3.4D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.158494 6 C pz 132 0.150267 5 C py
190 -0.139491 7 C py 333 0.131475 20 H s
323 -0.129845 19 H s 313 -0.121473 18 H s
273 0.120747 14 H s 166 0.119847 6 C pz
263 -0.114895 13 H s 293 0.114906 16 H s
Vector 28 Occ=2.000000D+00 E=-3.745874D-01
MO Center= -1.5D+00, -2.7D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.176401 8 H s 9 0.161633 1 C pz
8 -0.130985 1 C py 212 0.123759 8 H s
92 0.122910 4 Si s 65 -0.117182 3 O px
5 0.116247 1 C pz 69 -0.114500 3 O px
13 0.108857 1 C pz 233 -0.102130 10 H s
Vector 29 Occ=2.000000D+00 E=-3.691700D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174234 1 C py 223 -0.163911 9 H s
233 0.163617 10 H s 9 0.140950 1 C pz
4 0.124301 1 C py 222 -0.120358 9 H s
232 0.120151 10 H s 12 0.119533 1 C py
66 -0.116529 3 O py 70 -0.110870 3 O py
Vector 30 Occ=2.000000D+00 E=-3.185331D-01
MO Center= -3.0D-01, 2.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.217792 3 O px 65 0.197042 3 O px
191 -0.158232 7 C pz 7 0.144474 1 C px
61 0.134544 3 O px 72 -0.132160 3 O s
105 0.131659 4 Si pz 190 0.129327 7 C py
195 -0.125235 7 C pz 36 -0.120410 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159267D-01
MO Center= 3.8D-01, -1.8D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.163094 6 C py 104 0.150545 4 Si py
133 -0.145988 5 C pz 165 -0.129900 6 C py
105 0.121310 4 Si pz 66 0.119988 3 O py
70 0.119247 3 O py 137 -0.116476 5 C pz
157 -0.107059 6 C py 101 0.100213 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.901714D-01
MO Center= 2.1D-01, 2.3D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205066 2 C s 69 -0.174214 3 O px
65 -0.161782 3 O px 71 -0.152041 3 O pz
14 -0.150084 1 C s 67 -0.145769 3 O pz
191 -0.145768 7 C pz 195 -0.122305 7 C pz
190 0.119432 7 C py 70 0.118584 3 O py
Vector 33 Occ=2.000000D+00 E=-2.697230D-01
MO Center= -1.9D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252963 3 O py 66 0.251494 3 O py
71 0.203789 3 O pz 67 0.202770 3 O pz
62 0.173838 3 O py 63 0.140151 3 O pz
161 0.129320 6 C py 133 0.121585 5 C pz
120 -0.111417 4 Si dxy 165 0.107460 6 C py
Vector 34 Occ=0.000000D+00 E=-1.342494D-02
MO Center= 1.0D+00, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.047830 4 Si s 14 1.455328 1 C s
285 -1.079069 15 H s 305 -1.082428 17 H s
265 -0.939218 13 H s 295 -0.935647 16 H s
345 -0.910414 21 H s 110 0.817566 4 Si px
275 -0.792052 14 H s 315 -0.785594 18 H s
Vector 35 Occ=0.000000D+00 E= 3.098215D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.846016 1 C s 109 -3.954695 4 Si s
215 -1.409075 8 H s 345 1.366878 21 H s
110 -1.137702 4 Si px 285 1.110822 15 H s
305 1.116187 17 H s 196 -1.040640 7 C s
245 -0.920916 11 H s 255 -0.920841 12 H s
Vector 36 Occ=0.000000D+00 E= 9.301121D-03
MO Center= 6.7D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.865697 6 C s 138 2.816674 5 C s
275 -1.647329 14 H s 315 1.637556 18 H s
305 0.992705 17 H s 285 -0.985585 15 H s
295 0.990305 16 H s 265 -0.964896 13 H s
111 0.944027 4 Si py 245 0.791545 11 H s
Vector 37 Occ=0.000000D+00 E= 9.839374D-03
MO Center= -4.7D-01, 2.0D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.529261 1 C s 43 -2.287290 2 C s
196 2.169568 7 C s 325 -1.457990 19 H s
335 -1.459637 20 H s 265 1.284575 13 H s
295 1.257417 16 H s 138 -1.247286 5 C s
167 -1.157729 6 C s 225 -1.154956 9 H s
Vector 38 Occ=0.000000D+00 E= 2.697556D-02
MO Center= 8.0D-01, 1.4D-01, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.713725 1 C s 43 -4.602703 2 C s
109 4.432075 4 Si s 196 -4.124801 7 C s
285 -2.432161 15 H s 305 -2.419945 17 H s
245 1.250677 11 H s 255 1.256303 12 H s
325 1.195632 19 H s 335 1.189386 20 H s
Vector 39 Occ=0.000000D+00 E= 3.026225D-02
MO Center= 3.7D-02, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.810580 21 H s 215 2.307770 8 H s
112 2.209784 4 Si pz 109 2.197370 4 Si s
275 -2.082921 14 H s 315 -2.067702 18 H s
196 -1.795792 7 C s 111 -1.786768 4 Si py
14 -1.523092 1 C s 44 -1.454497 2 C px
Vector 40 Occ=0.000000D+00 E= 3.490171D-02
MO Center= -2.5D-01, -3.3D-01, 3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.648979 6 C s 138 3.586714 5 C s
245 -2.410086 11 H s 255 2.417833 12 H s
305 2.206882 17 H s 285 -2.193317 15 H s
225 -1.724783 9 H s 235 1.690729 10 H s
265 -1.285557 13 H s 295 1.263705 16 H s
Vector 41 Occ=0.000000D+00 E= 3.859781D-02
MO Center= 2.1D-01, 3.6D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.768889 19 H s 335 -2.766764 20 H s
138 2.478837 5 C s 167 -2.370992 6 C s
315 -1.905818 18 H s 275 1.860512 14 H s
255 -1.828715 12 H s 245 1.805011 11 H s
111 -1.741054 4 Si py 112 -1.436451 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.136355D-02
MO Center= 1.5D-02, -4.9D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.934602 1 C s 43 -6.810534 2 C s
44 2.774321 2 C px 265 -2.544572 13 H s
295 -2.483683 16 H s 109 -2.376524 4 Si s
275 2.206004 14 H s 315 2.178633 18 H s
245 1.829683 11 H s 255 1.805164 12 H s
Vector 43 Occ=0.000000D+00 E= 5.015716D-02
MO Center= -1.4D+00, -5.0D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.768574 4 Si s 43 -8.108136 2 C s
215 -3.643223 8 H s 14 3.607865 1 C s
196 -3.138318 7 C s 275 -2.384858 14 H s
315 -2.328255 18 H s 255 1.479616 12 H s
245 1.430628 11 H s 225 1.231317 9 H s
Vector 44 Occ=0.000000D+00 E= 5.923184D-02
MO Center= 4.9D-01, 5.4D-01, -6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.777559 4 Si s 43 -6.120896 2 C s
345 -4.252813 21 H s 14 3.597031 1 C s
167 -2.969982 6 C s 138 -2.944675 5 C s
112 2.185220 4 Si pz 295 -2.173518 16 H s
265 -2.118911 13 H s 215 2.062488 8 H s
Vector 45 Occ=0.000000D+00 E= 6.289853D-02
MO Center= 2.7D-01, -6.9D-02, 7.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.864230 17 H s 285 3.821495 15 H s
225 -2.368282 9 H s 235 2.356174 10 H s
275 -1.822720 14 H s 315 1.822821 18 H s
295 1.660738 16 H s 265 -1.645336 13 H s
168 1.376709 6 C px 139 -1.364685 5 C px
Vector 46 Occ=0.000000D+00 E= 7.114978D-02
MO Center= 1.6D-01, 6.1D-01, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.826774 20 H s 325 -3.786485 19 H s
275 3.626786 14 H s 315 -3.640647 18 H s
255 -2.170473 12 H s 245 2.154961 11 H s
138 -1.957677 5 C s 167 1.898300 6 C s
265 -1.710617 13 H s 295 1.707189 16 H s
Vector 47 Occ=0.000000D+00 E= 7.178389D-02
MO Center= 3.3D-01, -6.0D-02, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.871572 4 Si s 43 2.647202 2 C s
72 -2.433111 3 O s 110 -1.887378 4 Si px
295 1.568489 16 H s 345 1.554283 21 H s
265 1.472835 13 H s 285 -1.440753 15 H s
106 -1.405563 4 Si px 305 -1.410988 17 H s
Vector 48 Occ=0.000000D+00 E= 7.342325D-02
MO Center= 1.7D+00, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.721700 4 Si s 138 -7.263982 5 C s
167 -7.147872 6 C s 110 5.896414 4 Si px
196 -4.113994 7 C s 285 -3.974996 15 H s
305 -3.921734 17 H s 14 -3.214283 1 C s
345 -2.135011 21 H s 169 -1.965183 6 C py
Vector 49 Occ=0.000000D+00 E= 7.636101D-02
MO Center= -4.6D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.739795 11 H s 255 -4.726380 12 H s
265 4.482483 13 H s 295 -4.382737 16 H s
225 -3.044371 9 H s 235 3.049140 10 H s
167 2.611917 6 C s 45 2.300517 2 C py
138 -2.190553 5 C s 46 1.800965 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.250123D-02
MO Center= -3.8D-01, -2.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.980335 4 Si s 110 4.714996 4 Si px
43 4.384258 2 C s 14 -3.594029 1 C s
345 -2.844638 21 H s 196 -2.625127 7 C s
46 -2.506012 2 C pz 138 -2.255546 5 C s
167 -2.188821 6 C s 45 2.013253 2 C py
Vector 51 Occ=0.000000D+00 E= 9.242420D-02
MO Center= 2.2D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.453788 4 Si pz 111 -10.042453 4 Si py
109 8.398790 4 Si s 14 -7.039659 1 C s
44 -3.981216 2 C px 167 -3.979684 6 C s
196 3.950964 7 C s 138 -3.930273 5 C s
335 3.919312 20 H s 265 -3.876993 13 H s
Vector 52 Occ=0.000000D+00 E= 9.619033D-02
MO Center= 4.5D-01, -3.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.007168 2 C s 110 5.928535 4 Si px
109 3.701778 4 Si s 14 -3.579583 1 C s
345 -3.154063 21 H s 112 -2.931285 4 Si pz
315 -2.167872 18 H s 15 -2.093647 1 C px
111 1.979566 4 Si py 275 -1.860004 14 H s
Vector 53 Occ=0.000000D+00 E= 9.676208D-02
MO Center= -5.0D-02, 3.9D-02, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.958162 4 Si py 112 4.934534 4 Si pz
275 -3.231331 14 H s 315 3.046330 18 H s
295 2.091899 16 H s 265 -1.830862 13 H s
325 -1.815839 19 H s 335 1.810243 20 H s
225 1.086895 9 H s 235 -1.050717 10 H s
Vector 54 Occ=0.000000D+00 E= 1.008246D-01
MO Center= 7.8D-01, 4.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.796850 4 Si s 112 4.322631 4 Si pz
138 -4.145640 5 C s 167 -3.866218 6 C s
196 -3.630532 7 C s 110 3.060462 4 Si px
141 2.972978 5 C pz 265 -2.940509 13 H s
169 -2.923951 6 C py 43 -2.884070 2 C s
Vector 55 Occ=0.000000D+00 E= 1.031656D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.241823 6 C s 138 4.997189 5 C s
111 -2.997901 4 Si py 295 -2.548092 16 H s
169 -2.397212 6 C py 112 -2.367857 4 Si pz
285 -2.366805 15 H s 265 2.273488 13 H s
141 -2.208036 5 C pz 305 2.188694 17 H s
Vector 56 Occ=0.000000D+00 E= 1.123188D-01
MO Center= -5.1D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.526765 1 C s 109 11.928551 4 Si s
43 -7.642612 2 C s 15 3.063022 1 C px
44 2.945816 2 C px 245 -2.656395 11 H s
255 -2.581536 12 H s 112 2.240036 4 Si pz
315 -1.982215 18 H s 275 -1.966233 14 H s
Vector 57 Occ=0.000000D+00 E= 1.211201D-01
MO Center= -1.8D+00, -2.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.797704 4 Si s 14 -10.167697 1 C s
44 -8.465690 2 C px 43 8.315886 2 C s
15 -5.699986 1 C px 225 -2.900043 9 H s
235 -2.765440 10 H s 17 -2.668887 1 C pz
345 -2.399906 21 H s 265 -2.234740 13 H s
Vector 58 Occ=0.000000D+00 E= 1.238397D-01
MO Center= -7.3D-01, -4.6D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.980255 4 Si py 235 -3.594498 10 H s
225 3.418185 9 H s 16 3.350070 1 C py
112 3.323794 4 Si pz 305 2.914338 17 H s
285 -2.788916 15 H s 17 2.499420 1 C pz
45 -2.413511 2 C py 168 -2.262925 6 C px
Vector 59 Occ=0.000000D+00 E= 1.281054D-01
MO Center= 1.3D-01, -9.1D-02, 1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.223421 4 Si s 43 -11.438303 2 C s
110 4.580781 4 Si px 345 -4.255803 21 H s
285 -4.083636 15 H s 305 -4.048319 17 H s
167 -3.550455 6 C s 138 -3.495261 5 C s
255 3.376741 12 H s 245 3.339443 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357088D-01
MO Center= -9.1D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.456019 1 C s 196 -5.591490 7 C s
265 3.088825 13 H s 215 -3.063536 8 H s
295 3.052022 16 H s 245 2.882414 11 H s
255 2.895666 12 H s 110 2.404880 4 Si px
285 -2.408519 15 H s 305 -2.362797 17 H s
Vector 61 Occ=0.000000D+00 E= 1.413532D-01
MO Center= 4.7D-01, -5.7D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.118453 5 C s 167 -10.995138 6 C s
111 -5.419768 4 Si py 112 -4.604665 4 Si pz
295 2.953075 16 H s 245 2.901961 11 H s
255 -2.915840 12 H s 265 -2.908259 13 H s
335 -1.934573 20 H s 325 1.903493 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466853D-01
MO Center= -2.6D-01, 5.7D-01, -3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 6.319674 6 C s 138 -5.566495 5 C s
325 -5.027184 19 H s 335 4.987787 20 H s
112 4.800105 4 Si pz 111 3.639810 4 Si py
275 -3.614642 14 H s 235 -3.304077 10 H s
245 3.273536 11 H s 225 3.169573 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468224D-01
MO Center= -7.3D-01, -3.7D-01, 1.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.364990 1 C s 44 9.386013 2 C px
43 -8.976770 2 C s 109 8.321154 4 Si s
138 -7.035619 5 C s 110 6.139869 4 Si px
167 -5.572583 6 C s 315 4.914952 18 H s
111 4.578178 4 Si py 215 -4.216089 8 H s
Vector 64 Occ=0.000000D+00 E= 1.483141D-01
MO Center= 1.1D+00, 5.1D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.849636 2 C s 196 -14.374593 7 C s
14 -10.664331 1 C s 112 -7.177715 4 Si pz
111 6.450145 4 Si py 167 5.241653 6 C s
110 5.097778 4 Si px 138 4.472361 5 C s
335 3.342493 20 H s 305 -2.978688 17 H s
Vector 65 Occ=0.000000D+00 E= 1.536223D-01
MO Center= -9.5D-01, 3.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.223601 1 C s 43 -9.919324 2 C s
109 6.404273 4 Si s 110 4.885642 4 Si px
44 4.136423 2 C px 15 4.018899 1 C px
215 4.018469 8 H s 167 -3.865140 6 C s
196 -3.862118 7 C s 138 -3.805473 5 C s
Vector 66 Occ=0.000000D+00 E= 1.581780D-01
MO Center= 7.7D-01, -5.1D-01, 3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.696156 2 C s 14 -12.642450 1 C s
111 8.220540 4 Si py 112 -8.240118 4 Si pz
345 -6.099627 21 H s 109 5.774369 4 Si s
295 5.689520 16 H s 265 5.634333 13 H s
245 -5.234961 11 H s 110 4.968414 4 Si px
Vector 67 Occ=0.000000D+00 E= 1.585092D-01
MO Center= 8.4D-01, -1.0D-01, 5.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.655860 14 H s 315 6.436075 18 H s
255 6.381356 12 H s 112 6.202810 4 Si pz
245 -4.996336 11 H s 140 4.571611 5 C py
111 4.162318 4 Si py 170 3.810378 6 C pz
43 -3.548478 2 C s 305 3.227652 17 H s
Vector 68 Occ=0.000000D+00 E= 1.668699D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.100073 5 C s 167 -10.984700 6 C s
169 -4.924696 6 C py 141 -4.308047 5 C pz
45 -3.697314 2 C py 140 -3.642600 5 C py
315 -3.226722 18 H s 275 3.084861 14 H s
46 -2.989760 2 C pz 170 -2.765428 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.707362D-01
MO Center= -1.2D+00, -8.9D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.781203 2 C s 109 -18.072685 4 Si s
14 -13.501104 1 C s 196 12.141968 7 C s
345 4.968132 21 H s 197 -4.058138 7 C px
275 4.010016 14 H s 315 3.576873 18 H s
112 3.533062 4 Si pz 215 3.389205 8 H s
Vector 70 Occ=0.000000D+00 E= 1.721248D-01
MO Center= 9.1D-01, 4.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 40.729886 4 Si s 138 -13.581475 5 C s
14 -10.639697 1 C s 196 -9.652490 7 C s
112 9.139103 4 Si pz 167 -8.842591 6 C s
140 7.354442 5 C py 111 -7.304206 4 Si py
275 -5.244003 14 H s 305 -5.237834 17 H s
Vector 71 Occ=0.000000D+00 E= 1.724068D-01
MO Center= 9.1D-01, -4.8D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 40.059701 4 Si s 167 -13.281001 6 C s
196 -10.251436 7 C s 14 -9.177597 1 C s
112 8.123819 4 Si pz 138 -8.164373 5 C s
170 -7.252728 6 C pz 111 -6.691207 4 Si py
315 -5.497872 18 H s 198 5.150954 7 C py
Vector 72 Occ=0.000000D+00 E= 1.814631D-01
MO Center= 1.1D+00, 7.3D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.765365 4 Si s 112 18.617261 4 Si pz
167 -15.901187 6 C s 138 -15.474221 5 C s
111 -15.360182 4 Si py 14 -13.031483 1 C s
196 11.037109 7 C s 44 -8.708745 2 C px
325 6.067295 19 H s 335 5.791288 20 H s
Vector 73 Occ=0.000000D+00 E= 1.836111D-01
MO Center= 5.0D-01, 2.7D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.770064 4 Si px 197 -4.913901 7 C px
106 -3.803767 4 Si px 139 -3.387033 5 C px
168 -3.355701 6 C px 44 -3.035129 2 C px
109 2.972892 4 Si s 15 2.699978 1 C px
72 -1.572635 3 O s 112 1.477664 4 Si pz
Vector 74 Occ=0.000000D+00 E= 1.844789D-01
MO Center= 3.4D-01, -2.4D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.818835 17 H s 285 6.589167 15 H s
265 -4.409621 13 H s 168 4.190417 6 C px
139 -4.015194 5 C px 245 -3.797462 11 H s
295 3.776117 16 H s 109 3.651438 4 Si s
255 3.622318 12 H s 45 -3.591271 2 C py
Vector 75 Occ=0.000000D+00 E= 1.870072D-01
MO Center= 2.9D-01, -5.3D-02, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 75.864493 4 Si s 138 -24.479988 5 C s
167 -24.472510 6 C s 43 -17.330235 2 C s
112 10.942829 4 Si pz 111 -8.888771 4 Si py
169 -8.259415 6 C py 141 7.707733 5 C pz
196 -6.241434 7 C s 295 -5.985846 16 H s
Vector 76 Occ=0.000000D+00 E= 1.921003D-01
MO Center= -2.2D-01, 5.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.914905 5 C s 167 -7.443210 6 C s
335 -5.620025 20 H s 325 5.370734 19 H s
245 2.939544 11 H s 255 -2.797806 12 H s
315 2.762717 18 H s 198 -2.712001 7 C py
275 -2.681184 14 H s 45 2.603549 2 C py
Vector 77 Occ=0.000000D+00 E= 1.973655D-01
MO Center= 7.0D-01, -6.5D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.310983 16 H s 265 6.130192 13 H s
111 -4.608214 4 Si py 245 4.588934 11 H s
255 -4.559894 12 H s 138 -3.685365 5 C s
112 -3.306096 4 Si pz 167 2.990501 6 C s
45 2.644456 2 C py 170 2.587021 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.034367D-01
MO Center= -1.0D-01, -1.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.144352 1 C s 109 -28.019359 4 Si s
112 -20.637936 4 Si pz 43 -19.595108 2 C s
167 18.504159 6 C s 138 18.062899 5 C s
111 16.805941 4 Si py 44 15.797408 2 C px
196 -14.139159 7 C s 15 7.467560 1 C px
Vector 79 Occ=0.000000D+00 E= 2.092611D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.508994 11 H s 255 -5.481323 12 H s
45 4.047641 2 C py 225 -3.648091 9 H s
235 3.663101 10 H s 46 3.271761 2 C pz
295 -2.743439 16 H s 265 2.714873 13 H s
16 -2.069516 1 C py 111 -1.896027 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144459D-01
MO Center= 1.3D-01, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.433084 4 Si pz 109 23.911442 4 Si s
196 23.777620 7 C s 111 -23.417520 4 Si py
167 -14.509288 6 C s 44 -14.305232 2 C px
138 -14.347606 5 C s 14 -13.633831 1 C s
43 -9.525221 2 C s 265 -6.655676 13 H s
Vector 81 Occ=0.000000D+00 E= 2.254908D-01
MO Center= 5.4D-01, -4.1D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.857433 4 Si py 274 -2.778974 14 H s
314 2.757939 18 H s 275 -2.594770 14 H s
225 2.560774 9 H s 235 -2.555693 10 H s
315 2.552992 18 H s 112 2.360668 4 Si pz
140 2.367540 5 C py 139 -2.286602 5 C px
Vector 82 Occ=0.000000D+00 E= 2.388011D-01
MO Center= -1.7D-01, -8.4D-04, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.636599 4 Si s 14 -25.430948 1 C s
43 23.229016 2 C s 15 -8.394727 1 C px
44 -8.080490 2 C px 196 -7.670407 7 C s
110 6.468678 4 Si px 72 -5.943385 3 O s
345 -4.853211 21 H s 112 -4.775011 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.434063D-01
MO Center= -1.0D+00, -5.0D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.183415 2 C s 14 -12.012349 1 C s
109 -9.084512 4 Si s 112 -7.755673 4 Si pz
111 7.310631 4 Si py 196 -6.409753 7 C s
167 5.529329 6 C s 138 4.959963 5 C s
110 4.438384 4 Si px 44 3.586253 2 C px
Vector 84 Occ=0.000000D+00 E= 2.451725D-01
MO Center= 1.6D-01, -2.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 54.596180 4 Si s 43 -26.788762 2 C s
14 22.453091 1 C s 167 -13.251287 6 C s
138 -13.003331 5 C s 196 -8.191621 7 C s
110 7.679258 4 Si px 44 7.249177 2 C px
15 6.350396 1 C px 169 -5.680404 6 C py
Vector 85 Occ=0.000000D+00 E= 2.467956D-01
MO Center= -2.4D-01, 4.5D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.233867 4 Si py 112 10.696614 4 Si pz
138 -6.158611 5 C s 45 -5.097124 2 C py
167 4.842206 6 C s 275 -4.539148 14 H s
315 4.357013 18 H s 46 -4.065775 2 C pz
141 4.044189 5 C pz 325 -3.818403 19 H s
Vector 86 Occ=0.000000D+00 E= 2.724388D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 44.058567 4 Si s 14 -17.670529 1 C s
44 -15.473504 2 C px 167 -10.536959 6 C s
138 -10.432641 5 C s 112 5.402814 4 Si pz
72 5.214069 3 O s 15 -4.959900 1 C px
110 -4.430145 4 Si px 111 -4.401697 4 Si py
Vector 87 Occ=0.000000D+00 E= 2.947736D-01
MO Center= -2.3D+00, -3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.864578 1 C s 43 -21.481558 2 C s
109 16.105876 4 Si s 10 7.407886 1 C s
167 -7.040090 6 C s 138 -6.875931 5 C s
196 6.327818 7 C s 112 5.857499 4 Si pz
111 -4.729751 4 Si py 214 -4.387369 8 H s
Vector 88 Occ=0.000000D+00 E= 3.040991D-01
MO Center= -6.3D-01, -8.1D-02, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.567100 2 C s 109 -15.417985 4 Si s
14 -14.149116 1 C s 39 9.799829 2 C s
196 7.569924 7 C s 72 -4.153075 3 O s
75 -3.334668 3 O pz 245 -3.318661 11 H s
255 -3.322105 12 H s 244 -3.267286 11 H s
Vector 89 Occ=0.000000D+00 E= 3.141823D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.954938 5 C s 167 -26.732181 6 C s
169 -7.793442 6 C py 141 -7.113248 5 C pz
111 -5.572280 4 Si py 284 -4.615141 15 H s
112 -4.583363 4 Si pz 304 4.556911 17 H s
107 -4.271731 4 Si py 140 -3.986962 5 C py
Vector 90 Occ=0.000000D+00 E= 3.208169D-01
MO Center= 2.1D-01, 8.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.793399 4 Si s 196 -14.720919 7 C s
14 -12.517276 1 C s 44 -8.598382 2 C px
72 -5.221730 3 O s 167 -4.041898 6 C s
93 3.687822 4 Si s 112 3.529021 4 Si pz
324 3.462002 19 H s 111 -3.379702 4 Si py
Vector 91 Occ=0.000000D+00 E= 3.289425D-01
MO Center= -2.6D-01, 1.9D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.180218 5 C s 245 -2.957170 11 H s
255 2.843359 12 H s 45 -2.819995 2 C py
74 2.794080 3 O py 108 -2.672741 4 Si pz
107 -2.523221 4 Si py 75 2.230915 3 O pz
112 -2.174326 4 Si pz 46 -2.128134 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.325526D-01
MO Center= 1.1D+00, 6.7D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.506942 7 C s 138 -25.041185 5 C s
167 -25.098864 6 C s 14 -22.214133 1 C s
112 19.085647 4 Si pz 109 17.978825 4 Si s
111 -15.643444 4 Si py 44 -10.720947 2 C px
199 9.746926 7 C pz 198 -7.784447 7 C py
Vector 93 Occ=0.000000D+00 E= 3.515789D-01
MO Center= -5.9D-01, 4.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.962601 2 C s 196 -15.902975 7 C s
14 7.315774 1 C s 112 -7.034212 4 Si pz
109 -6.862490 4 Si s 111 5.683997 4 Si py
44 5.040331 2 C px 73 3.854099 3 O px
192 -3.815420 7 C s 110 3.506438 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.591161D-01
MO Center= 4.1D-01, -1.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.241604 5 C s 167 13.141757 6 C s
93 -9.633773 4 Si s 14 -9.563095 1 C s
109 -9.421750 4 Si s 196 7.068628 7 C s
44 -4.468985 2 C px 43 4.350089 2 C s
274 -3.760856 14 H s 192 3.738344 7 C s
Vector 95 Occ=0.000000D+00 E= 3.647110D-01
MO Center= 7.4D-01, 3.0D-03, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.756883 6 C s 138 13.317203 5 C s
111 -3.806711 4 Si py 112 -3.093289 4 Si pz
325 3.038626 19 H s 335 -3.049368 20 H s
107 2.805207 4 Si py 265 -2.697044 13 H s
294 2.698658 16 H s 295 2.703617 16 H s
Vector 96 Occ=0.000000D+00 E= 3.751325D-01
MO Center= 9.4D-01, -1.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.758478 4 Si s 138 -19.116011 5 C s
167 -18.757061 6 C s 43 -15.108161 2 C s
14 -11.064020 1 C s 112 10.643693 4 Si pz
72 8.857370 3 O s 111 -8.667855 4 Si py
44 -8.328423 2 C px 106 7.222534 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.852972D-01
MO Center= -1.3D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.409482 2 C s 109 -13.117292 4 Si s
72 -6.348153 3 O s 14 -4.849493 1 C s
196 3.511823 7 C s 108 -3.298515 4 Si pz
112 -3.004540 4 Si pz 106 2.845780 4 Si px
107 2.828782 4 Si py 111 2.604648 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.968887D-01
MO Center= 1.2D-02, -4.7D-02, 5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.608473 5 C s 167 -7.233534 6 C s
107 -3.828767 4 Si py 45 -3.503736 2 C py
108 -3.174413 4 Si pz 111 -2.975086 4 Si py
46 -2.818962 2 C pz 169 -2.630234 6 C py
112 -2.544050 4 Si pz 74 2.440263 3 O py
Vector 99 Occ=0.000000D+00 E= 4.068162D-01
MO Center= -9.0D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.763300 7 C s 138 13.423830 5 C s
167 13.482327 6 C s 109 -8.933296 4 Si s
112 -5.584797 4 Si pz 73 -5.481829 3 O px
110 -4.749051 4 Si px 111 4.526195 4 Si py
43 -3.599354 2 C s 344 3.399210 21 H s
Vector 100 Occ=0.000000D+00 E= 4.315706D-01
MO Center= -6.3D-01, -3.4D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.851219 2 C s 14 20.119256 1 C s
93 -14.090015 4 Si s 72 10.111721 3 O s
110 -7.805906 4 Si px 109 -7.070221 4 Si s
196 6.713110 7 C s 10 6.025177 1 C s
106 5.699779 4 Si px 44 4.985089 2 C px
Vector 101 Occ=0.000000D+00 E= 4.406298D-01
MO Center= 9.4D-01, 1.8D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 21.703447 4 Si s 109 18.584418 4 Si s
72 -10.567723 3 O s 43 -9.248166 2 C s
14 8.581342 1 C s 110 7.535691 4 Si px
106 -6.881754 4 Si px 73 -6.129141 3 O px
138 -4.459689 5 C s 167 -4.471987 6 C s
Vector 102 Occ=0.000000D+00 E= 4.465364D-01
MO Center= -1.4D+00, -2.9D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.247645 6 C s 138 6.050192 5 C s
134 -4.692840 5 C s 163 4.611793 6 C s
107 2.719498 4 Si py 295 2.657653 16 H s
111 -2.613160 4 Si py 265 -2.613183 13 H s
255 2.513877 12 H s 245 -2.483879 11 H s
Vector 103 Occ=0.000000D+00 E= 4.514258D-01
MO Center= -1.1D+00, 9.7D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.662590 7 C s 43 -12.781093 2 C s
109 12.132506 4 Si s 112 9.850839 4 Si pz
167 -8.353129 6 C s 138 -8.236104 5 C s
111 -8.179040 4 Si py 39 -6.661911 2 C s
72 6.405051 3 O s 14 5.449105 1 C s
Vector 104 Occ=0.000000D+00 E= 4.663612D-01
MO Center= 1.3D-01, 7.5D-02, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.582705 4 Si py 134 4.339365 5 C s
163 -4.289649 6 C s 112 3.951089 4 Si pz
245 -3.649068 11 H s 255 3.642116 12 H s
45 -3.380683 2 C py 138 -3.077964 5 C s
167 2.924699 6 C s 46 -2.682918 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.027834D-01
MO Center= -3.9D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.828778 4 Si py 112 2.684601 4 Si pz
325 -1.913877 19 H s 335 1.889778 20 H s
305 1.800802 17 H s 285 -1.738298 15 H s
244 -1.718729 11 H s 254 1.720894 12 H s
168 -1.666384 6 C px 139 1.639585 5 C px
Vector 106 Occ=0.000000D+00 E= 5.057119D-01
MO Center= 1.4D+00, 2.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.278771 1 C s 109 -9.207709 4 Si s
196 -8.764649 7 C s 43 -8.305676 2 C s
138 7.411691 5 C s 167 7.296117 6 C s
112 -6.066345 4 Si pz 44 5.837991 2 C px
111 5.141235 4 Si py 108 -3.070502 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.136080D-01
MO Center= 4.6D-01, 3.4D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.239893 2 C s 10 -3.655671 1 C s
109 2.781583 4 Si s 197 2.632992 7 C px
43 2.572974 2 C s 335 2.521530 20 H s
315 -2.298008 18 H s 72 -2.257975 3 O s
14 -2.188083 1 C s 139 -2.136836 5 C px
Vector 108 Occ=0.000000D+00 E= 5.144968D-01
MO Center= 1.3D+00, 1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.153633 6 C pz 140 3.089131 5 C py
198 -2.747423 7 C py 295 -2.479358 16 H s
324 2.388850 19 H s 167 -2.308564 6 C s
265 2.265952 13 H s 274 -2.262801 14 H s
325 2.266929 19 H s 294 -2.146602 16 H s
Vector 109 Occ=0.000000D+00 E= 5.161684D-01
MO Center= 2.4D-01, -3.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.134199 4 Si s 10 10.973009 1 C s
192 -8.325659 7 C s 72 -7.797600 3 O s
138 6.965294 5 C s 167 6.728526 6 C s
39 -5.404865 2 C s 196 -4.770994 7 C s
14 4.720607 1 C s 163 -4.002402 6 C s
Vector 110 Occ=0.000000D+00 E= 5.233951D-01
MO Center= 7.5D-01, 4.4D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.603636 4 Si s 14 -10.128103 1 C s
112 9.979007 4 Si pz 111 -9.254897 4 Si py
138 -7.657696 5 C s 163 6.117214 6 C s
93 -5.192807 4 Si s 134 4.723324 5 C s
44 -4.685603 2 C px 107 4.372304 4 Si py
Vector 111 Occ=0.000000D+00 E= 5.235542D-01
MO Center= 1.1D+00, -1.2D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.153451 6 C s 138 -7.199007 5 C s
108 5.166028 4 Si pz 112 -5.190197 4 Si pz
134 -4.344655 5 C s 107 4.273560 4 Si py
109 -3.596507 4 Si s 14 2.945830 1 C s
265 2.861136 13 H s 275 2.875071 14 H s
Vector 112 Occ=0.000000D+00 E= 5.332136D-01
MO Center= 3.8D-01, -2.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.751676 6 C s 134 7.639772 5 C s
138 4.057322 5 C s 167 -3.933793 6 C s
305 3.873309 17 H s 285 -3.775194 15 H s
107 -3.021945 4 Si py 111 2.737748 4 Si py
168 -2.746039 6 C px 139 2.686789 5 C px
Vector 113 Occ=0.000000D+00 E= 5.398696D-01
MO Center= -1.4D+00, -1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.015759 1 C s 43 -13.055048 2 C s
109 -12.038557 4 Si s 10 6.734997 1 C s
44 6.692687 2 C px 72 5.666428 3 O s
112 -4.803541 4 Si pz 93 -4.337895 4 Si s
111 3.884709 4 Si py 134 -3.457545 5 C s
Vector 114 Occ=0.000000D+00 E= 5.463910D-01
MO Center= 3.5D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.842723 6 C s 138 3.609072 5 C s
111 -2.600110 4 Si py 314 -2.336548 18 H s
134 -2.314558 5 C s 274 2.322333 14 H s
163 2.308508 6 C s 45 1.915897 2 C py
325 1.867728 19 H s 169 -1.840829 6 C py
Vector 115 Occ=0.000000D+00 E= 5.534600D-01
MO Center= -1.2D+00, -4.4D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.357205 4 Si s 14 -8.662799 1 C s
39 -7.342059 2 C s 192 -6.973964 7 C s
112 6.857691 4 Si pz 93 5.853369 4 Si s
111 -5.490434 4 Si py 196 5.505519 7 C s
138 -4.915436 5 C s 44 -4.765600 2 C px
Vector 116 Occ=0.000000D+00 E= 5.619809D-01
MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.153933 4 Si s 192 -9.201348 7 C s
10 6.975407 1 C s 39 -6.624653 2 C s
14 -3.688735 1 C s 163 -3.335862 6 C s
134 -3.261252 5 C s 112 3.088230 4 Si pz
188 2.904632 7 C s 167 -2.619195 6 C s
Vector 117 Occ=0.000000D+00 E= 5.666584D-01
MO Center= 7.2D-01, 8.6D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.879075 4 Si s 167 -9.012675 6 C s
138 -8.912387 5 C s 93 7.122924 4 Si s
39 -6.488465 2 C s 14 -6.305049 1 C s
192 6.196272 7 C s 44 -4.578255 2 C px
15 -2.905930 1 C px 73 -2.891174 3 O px
Vector 118 Occ=0.000000D+00 E= 5.704047D-01
MO Center= -7.2D-01, -5.1D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.909881 4 Si s 196 -9.601230 7 C s
192 7.505963 7 C s 134 7.199185 5 C s
93 -7.065806 4 Si s 163 6.166847 6 C s
112 -5.400293 4 Si pz 14 5.139528 1 C s
111 5.048173 4 Si py 39 -4.319424 2 C s
Vector 119 Occ=0.000000D+00 E= 5.712764D-01
MO Center= 1.7D-01, 7.1D-03, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.382222 4 Si s 163 4.271458 6 C s
315 -3.192186 18 H s 275 2.951851 14 H s
112 -2.667464 4 Si pz 255 -2.368701 12 H s
325 -2.375032 19 H s 198 2.297429 7 C py
46 1.931653 2 C pz 196 -1.866221 7 C s
Vector 120 Occ=0.000000D+00 E= 5.728240D-01
MO Center= -4.0D-01, -2.0D-02, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.333862 16 H s 235 -2.313214 10 H s
265 -2.316626 13 H s 225 2.297390 9 H s
109 1.652826 4 Si s 12 -1.572516 1 C py
170 -1.523668 6 C pz 166 1.490919 6 C pz
136 1.402809 5 C py 315 -1.392022 18 H s
Vector 121 Occ=0.000000D+00 E= 5.821067D-01
MO Center= -9.0D-01, -3.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.052568 4 Si s 163 6.486212 6 C s
138 -5.848212 5 C s 111 -5.726491 4 Si py
93 -5.678135 4 Si s 192 5.014742 7 C s
10 3.565562 1 C s 43 -3.287997 2 C s
295 -3.063949 16 H s 169 -2.820556 6 C py
Vector 122 Occ=0.000000D+00 E= 5.827969D-01
MO Center= -1.2D-01, 2.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.170898 4 Si s 93 -11.815108 4 Si s
192 10.319388 7 C s 134 9.819059 5 C s
167 -9.283886 6 C s 112 7.743896 4 Si pz
138 -7.660330 5 C s 163 7.484982 6 C s
10 7.028446 1 C s 43 -6.707344 2 C s
Vector 123 Occ=0.000000D+00 E= 5.874685D-01
MO Center= -1.3D-01, -4.0D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.075147 1 C s 43 -9.603438 2 C s
163 7.573893 6 C s 134 7.443430 5 C s
196 -6.905990 7 C s 44 6.269100 2 C px
10 5.094170 1 C s 93 -3.617583 4 Si s
192 -3.525036 7 C s 109 3.337170 4 Si s
Vector 124 Occ=0.000000D+00 E= 5.938878D-01
MO Center= 4.5D-01, -1.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.449911 6 C s 138 5.223653 5 C s
163 -3.627437 6 C s 134 3.599075 5 C s
244 2.714562 11 H s 304 2.710554 17 H s
254 -2.678657 12 H s 284 -2.595595 15 H s
295 2.506896 16 H s 265 -2.467797 13 H s
Vector 125 Occ=0.000000D+00 E= 6.030279D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.222554 2 C s 14 14.540505 1 C s
109 11.298422 4 Si s 196 -9.272715 7 C s
134 8.619794 5 C s 163 8.497581 6 C s
93 -8.410722 4 Si s 44 7.548399 2 C px
110 4.222148 4 Si px 112 -3.918792 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.160858D-01
MO Center= 7.2D-01, -4.1D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.600453 5 C s 163 -8.697667 6 C s
138 7.553263 5 C s 167 -6.959029 6 C s
304 3.386121 17 H s 284 -3.366835 15 H s
107 -3.265904 4 Si py 130 -2.913749 5 C s
108 -2.817298 4 Si pz 159 2.629104 6 C s
Vector 127 Occ=0.000000D+00 E= 6.179175D-01
MO Center= 4.6D-01, 3.3D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.261018 2 C s 163 -6.939703 6 C s
192 6.809086 7 C s 14 -6.356424 1 C s
196 5.960712 7 C s 39 5.707025 2 C s
134 -5.291226 5 C s 167 -5.249246 6 C s
138 -3.896039 5 C s 109 -3.837388 4 Si s
Vector 128 Occ=0.000000D+00 E= 6.267313D-01
MO Center= -6.0D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.007093 4 Si s 93 -11.939522 4 Si s
196 -10.826023 7 C s 72 7.539691 3 O s
39 -4.530079 2 C s 43 -4.022393 2 C s
163 3.721930 6 C s 73 3.628003 3 O px
134 3.606264 5 C s 199 -3.075456 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.506369D-01
MO Center= -1.9D-01, -4.1D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.202664 4 Si s 43 -24.204126 2 C s
167 -20.180107 6 C s 39 -19.082870 2 C s
72 14.453958 3 O s 138 -14.436090 5 C s
93 -12.646930 4 Si s 192 10.304636 7 C s
112 9.975136 4 Si pz 14 9.864393 1 C s
Vector 130 Occ=0.000000D+00 E= 6.514819D-01
MO Center= 4.1D-01, 1.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.543108 5 C s 109 -8.516290 4 Si s
167 -7.617484 6 C s 163 -7.016501 6 C s
134 6.663623 5 C s 43 5.124028 2 C s
39 4.297091 2 C s 274 -3.940572 14 H s
141 -3.662511 5 C pz 93 3.546585 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.572033D-01
MO Center= -4.5D-01, -9.2D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.117773 2 C s 196 -12.780784 7 C s
93 -12.356870 4 Si s 109 -10.154879 4 Si s
39 10.050464 2 C s 10 9.608326 1 C s
138 7.657245 5 C s 112 -6.558003 4 Si pz
167 6.382664 6 C s 73 6.110980 3 O px
Vector 132 Occ=0.000000D+00 E= 6.705740D-01
MO Center= -8.2D-01, -1.5D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.679242 4 Si s 14 -8.893977 1 C s
138 -5.569799 5 C s 167 -5.506660 6 C s
196 -3.574030 7 C s 93 -3.031446 4 Si s
224 2.410379 9 H s 234 2.413597 10 H s
108 -2.211888 4 Si pz 163 2.129366 6 C s
Vector 133 Occ=0.000000D+00 E= 6.858317D-01
MO Center= 9.2D-01, 1.0D-01, -8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.313382 5 C s 167 -8.735290 6 C s
134 3.475326 5 C s 163 -3.477113 6 C s
264 -2.854490 13 H s 141 -2.833326 5 C pz
169 -2.842614 6 C py 294 2.744767 16 H s
111 -2.138896 4 Si py 335 -2.148464 20 H s
Vector 134 Occ=0.000000D+00 E= 7.040926D-01
MO Center= 8.2D-01, 3.8D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.761888 4 Si s 14 -14.937172 1 C s
196 10.435619 7 C s 138 -10.246131 5 C s
167 -10.274078 6 C s 112 8.451734 4 Si pz
44 -8.270208 2 C px 111 -6.855910 4 Si py
108 4.945716 4 Si pz 10 -4.535224 1 C s
Vector 135 Occ=0.000000D+00 E= 7.057212D-01
MO Center= 1.2D+00, -5.6D-03, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.341558 6 C s 107 -2.267741 4 Si py
108 -2.190577 4 Si pz 111 2.190073 4 Si py
138 -1.670618 5 C s 164 1.583119 6 C px
135 -1.527239 5 C px 109 -1.502869 4 Si s
112 1.296555 4 Si pz 166 1.091612 6 C pz
Vector 136 Occ=0.000000D+00 E= 7.144036D-01
MO Center= 9.6D-01, 2.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.402291 4 Si s 196 -14.783794 7 C s
138 -11.791624 5 C s 167 -11.683980 6 C s
43 5.354027 2 C s 334 3.922766 20 H s
324 3.878889 19 H s 93 -3.761726 4 Si s
110 3.531836 4 Si px 274 3.537992 14 H s
Vector 137 Occ=0.000000D+00 E= 7.333527D-01
MO Center= -1.6D+00, -4.2D-01, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.423070 2 C s 39 -17.284178 2 C s
14 -16.152169 1 C s 10 11.689572 1 C s
109 -5.157721 4 Si s 72 4.481493 3 O s
196 4.377779 7 C s 35 4.171631 2 C s
15 -3.835759 1 C px 40 3.733586 2 C px
Vector 138 Occ=0.000000D+00 E= 7.487554D-01
MO Center= -1.1D-02, 2.4D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.723576 2 C s 109 -10.010404 4 Si s
196 -9.995989 7 C s 14 -8.135915 1 C s
112 -8.101854 4 Si pz 111 6.706353 4 Si py
138 6.631889 5 C s 167 6.596852 6 C s
192 4.072763 7 C s 110 3.594507 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.656548D-01
MO Center= 5.4D-01, -3.0D-01, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.412363 6 C s 138 9.272457 5 C s
163 4.869328 6 C s 134 -4.822595 5 C s
284 -2.046690 15 H s 304 2.041455 17 H s
159 -1.905912 6 C s 130 1.894687 5 C s
314 1.633649 18 H s 274 -1.593798 14 H s
Vector 140 Occ=0.000000D+00 E= 7.759830D-01
MO Center= 6.8D-01, 2.5D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.316938 7 C s 72 -12.071133 3 O s
93 11.368396 4 Si s 109 -9.377864 4 Si s
10 -8.669960 1 C s 39 7.758906 2 C s
106 -6.310603 4 Si px 138 -5.567047 5 C s
110 5.033334 4 Si px 43 4.940629 2 C s
Vector 141 Occ=0.000000D+00 E= 7.775784D-01
MO Center= 7.0D-01, -2.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.366697 6 C s 138 7.826003 5 C s
111 -3.592717 4 Si py 112 -2.748966 4 Si pz
107 1.704649 4 Si py 314 1.670020 18 H s
274 -1.522171 14 H s 294 1.499426 16 H s
304 1.465587 17 H s 264 -1.436386 13 H s
Vector 142 Occ=0.000000D+00 E= 8.152486D-01
MO Center= -4.4D-01, 9.4D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.020809 4 Si s 167 10.964445 6 C s
196 -10.187571 7 C s 14 9.939260 1 C s
138 9.844921 5 C s 73 -9.671323 3 O px
72 -8.297595 3 O s 109 -8.056496 4 Si s
10 -7.476714 1 C s 43 -7.318430 2 C s
Vector 143 Occ=0.000000D+00 E= 8.207675D-01
MO Center= -1.2D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.017934 5 C s 167 -7.559454 6 C s
112 -2.340448 4 Si pz 111 -2.134967 4 Si py
264 -2.144891 13 H s 294 1.957859 16 H s
284 -1.681201 15 H s 304 1.629746 17 H s
141 -1.512206 5 C pz 169 -1.413745 6 C py
Vector 144 Occ=0.000000D+00 E= 8.564766D-01
MO Center= 5.0D-01, 4.2D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.279655 2 C s 43 14.513925 2 C s
72 -11.408095 3 O s 14 -10.325626 1 C s
35 -6.179617 2 C s 10 -5.342772 1 C s
75 -4.771653 3 O pz 74 4.007349 3 O py
53 -3.334396 2 C dxx 56 -3.157980 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.589051D-01
MO Center= -1.1D+00, 2.0D-02, 6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.776075 2 C s 107 2.405403 4 Si py
43 2.074894 2 C s 108 1.892725 4 Si pz
138 -1.860001 5 C s 167 1.608951 6 C s
14 -1.475061 1 C s 72 -1.425584 3 O s
163 1.001326 6 C s 75 -0.994961 3 O pz
Vector 146 Occ=0.000000D+00 E= 8.671778D-01
MO Center= 6.9D-01, 8.3D-02, 5.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.784319 6 C s 196 -3.988311 7 C s
138 3.922589 5 C s 10 -3.567530 1 C s
43 -3.317656 2 C s 112 -3.273676 4 Si pz
39 2.955514 2 C s 111 2.955706 4 Si py
108 2.483939 4 Si pz 109 -2.452198 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.697832D-01
MO Center= 6.3D-01, 9.3D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.712639 5 C s 112 -1.617918 4 Si pz
196 -1.365755 7 C s 108 1.043117 4 Si pz
39 1.021889 2 C s 109 -0.941222 4 Si s
10 -0.924772 1 C s 274 -0.672441 14 H s
141 -0.661183 5 C pz 329 0.635297 19 H px
Vector 148 Occ=0.000000D+00 E= 8.962168D-01
MO Center= 8.9D-01, -1.9D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.433197 5 C s 167 -2.284833 6 C s
111 -1.404772 4 Si py 112 -1.407556 4 Si pz
244 0.907796 11 H s 45 0.884979 2 C py
245 0.778970 11 H s 254 -0.737483 12 H s
141 -0.707706 5 C pz 335 -0.705354 20 H s
Vector 149 Occ=0.000000D+00 E= 9.003008D-01
MO Center= 4.1D-01, 9.6D-02, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.456480 2 C s 72 -4.417046 3 O s
14 -3.340109 1 C s 106 -3.203814 4 Si px
196 -3.136536 7 C s 109 2.799706 4 Si s
112 -1.948332 4 Si pz 75 -1.938031 3 O pz
111 1.886039 4 Si py 110 1.843503 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.238079D-01
MO Center= -5.4D-01, 5.0D-02, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.996339 4 Si py 108 3.383563 4 Si pz
134 -2.614702 5 C s 163 2.551181 6 C s
74 -1.606848 3 O py 45 1.417362 2 C py
75 -1.341061 3 O pz 138 -1.300397 5 C s
194 -1.256199 7 C py 167 1.245460 6 C s
Vector 151 Occ=0.000000D+00 E= 9.387119D-01
MO Center= 5.9D-01, -2.8D-01, 3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.752301 2 C s 109 -9.787284 4 Si s
72 -9.730661 3 O s 93 7.821367 4 Si s
196 -6.622229 7 C s 138 5.601629 5 C s
167 5.624199 6 C s 192 -4.323070 7 C s
108 -3.914427 4 Si pz 44 3.692959 2 C px
Vector 152 Occ=0.000000D+00 E= 9.552549D-01
MO Center= -1.4D+00, -4.3D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.347167 2 C s 43 5.049918 2 C s
93 4.885134 4 Si s 109 4.814899 4 Si s
138 -4.537479 5 C s 14 -4.420698 1 C s
167 -4.426153 6 C s 72 -3.666499 3 O s
10 -3.402521 1 C s 73 3.273033 3 O px
Vector 153 Occ=0.000000D+00 E= 1.024059D+00
MO Center= -8.2D-01, -6.1D-02, 5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.631357 4 Si s 43 -10.246953 2 C s
93 6.559842 4 Si s 72 4.897954 3 O s
39 -4.743389 2 C s 167 -3.966915 6 C s
138 -3.932930 5 C s 196 -3.729236 7 C s
68 -3.442879 3 O s 44 -2.719953 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028555D+00
MO Center= -1.6D+00, -4.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.701323 5 C s 163 -2.611507 6 C s
45 1.534646 2 C py 167 1.515995 6 C s
138 -1.400238 5 C s 223 1.379945 9 H s
233 -1.373964 10 H s 46 1.228870 2 C pz
12 1.101520 1 C py 243 -1.080273 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047849D+00
MO Center= -8.7D-01, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.151370 6 C s 134 4.038460 5 C s
41 -3.000580 2 C py 107 -2.881219 4 Si py
42 -2.405297 2 C pz 108 -2.232541 4 Si pz
254 1.558470 12 H s 244 -1.532071 11 H s
74 1.435640 3 O py 159 1.280372 6 C s
Vector 156 Occ=0.000000D+00 E= 1.057873D+00
MO Center= 2.7D-01, -6.3D-03, 9.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.650072 2 C s 192 -5.434293 7 C s
72 -5.383638 3 O s 43 4.079847 2 C s
109 -3.595539 4 Si s 134 3.331266 5 C s
163 3.320433 6 C s 108 -2.986162 4 Si pz
107 2.367939 4 Si py 106 -1.970698 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078166D+00
MO Center= 5.4D-01, -7.9D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.159449 5 C s 167 -3.012020 6 C s
163 -2.653913 6 C s 107 -2.631914 4 Si py
134 2.480884 5 C s 108 -2.173559 4 Si pz
273 -1.384822 14 H s 313 1.359187 18 H s
12 -1.332369 1 C py 140 -1.337758 5 C py
Vector 158 Occ=0.000000D+00 E= 1.088283D+00
MO Center= -1.0D+00, -7.7D-02, 9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.213518 4 Si s 93 4.755963 4 Si s
39 4.718052 2 C s 68 -3.585768 3 O s
196 -3.563636 7 C s 192 3.358536 7 C s
108 3.135612 4 Si pz 110 2.740349 4 Si px
107 -2.563284 4 Si py 75 -2.036237 3 O pz
Vector 159 Occ=0.000000D+00 E= 1.099899D+00
MO Center= 7.0D-01, 1.5D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.881656 6 C pz 136 1.850620 5 C py
167 1.849303 6 C s 138 -1.702682 5 C s
194 -1.682835 7 C py 323 1.666582 19 H s
333 -1.621093 20 H s 325 -1.603274 19 H s
335 1.587120 20 H s 198 1.555584 7 C py
Vector 160 Occ=0.000000D+00 E= 1.103282D+00
MO Center= -2.4D-01, -2.0D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.050127 4 Si s 93 5.942230 4 Si s
196 -3.877146 7 C s 72 3.214853 3 O s
167 -3.049843 6 C s 138 -3.005663 5 C s
106 2.755617 4 Si px 122 -2.360065 4 Si dyy
124 -2.285600 4 Si dzz 119 -2.093196 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.105597D+00
MO Center= 6.7D-01, -1.5D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.684024 1 C s 43 -7.367061 2 C s
109 6.048360 4 Si s 68 -3.529379 3 O s
44 2.975049 2 C px 72 2.575524 3 O s
138 -2.450689 5 C s 167 -2.255375 6 C s
15 2.167909 1 C px 108 -2.164979 4 Si pz
Vector 162 Occ=0.000000D+00 E= 1.113106D+00
MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.776596 4 Si s 72 -5.064773 3 O s
110 4.439071 4 Si px 93 4.050137 4 Si s
196 -3.797130 7 C s 39 3.623872 2 C s
106 -2.888525 4 Si px 43 2.705315 2 C s
10 -2.509440 1 C s 134 2.040365 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119348D+00
MO Center= 1.2D+00, 6.5D-01, -7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.957186 5 C s 163 -1.943395 6 C s
194 -1.536060 7 C py 195 -1.268570 7 C pz
130 -0.944058 5 C s 159 0.940382 6 C s
111 -0.828593 4 Si py 153 -0.802386 5 C dzz
182 0.784829 6 C dzz 180 0.766828 6 C dyy
Vector 164 Occ=0.000000D+00 E= 1.134668D+00
MO Center= 3.9D-02, 1.7D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.520544 4 Si s 93 6.363723 4 Si s
72 -3.462907 3 O s 106 -3.474306 4 Si px
138 -2.827520 5 C s 167 -2.768540 6 C s
134 2.735858 5 C s 163 2.660935 6 C s
110 2.585835 4 Si px 43 -2.297058 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142186D+00
MO Center= -3.7D-01, -3.2D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.793404 5 C px 164 -1.797423 6 C px
12 -1.617822 1 C py 45 -1.544663 2 C py
13 -1.345198 1 C pz 46 -1.256816 2 C pz
305 -1.258178 17 H s 285 1.210671 15 H s
168 1.137140 6 C px 139 -1.101522 5 C px
Vector 166 Occ=0.000000D+00 E= 1.149266D+00
MO Center= -1.0D-01, -2.1D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.161684 2 C s 72 -7.239107 3 O s
109 -5.945590 4 Si s 43 5.275711 2 C s
192 -4.591597 7 C s 167 4.001130 6 C s
35 -3.932595 2 C s 138 3.939529 5 C s
196 -3.875715 7 C s 40 3.330023 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162400D+00
MO Center= -1.4D+00, -5.1D-01, 5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.407597 1 C py 13 1.939365 1 C pz
138 1.908997 5 C s 167 -1.846258 6 C s
104 1.334598 4 Si py 223 1.261451 9 H s
233 -1.263968 10 H s 54 1.218007 2 C dxy
107 -1.119911 4 Si py 105 1.113798 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.164934D+00
MO Center= 1.1D+00, 3.3D-01, -3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.716091 5 C s 163 -1.509519 6 C s
138 1.317652 5 C s 324 1.172079 19 H s
334 -1.165429 20 H s 167 -1.140483 6 C s
107 -1.097802 4 Si py 41 0.998189 2 C py
108 -0.997015 4 Si pz 137 -0.982251 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.168809D+00
MO Center= 6.8D-03, 1.4D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.472786 4 Si s 109 4.066751 4 Si s
43 3.242218 2 C s 68 3.244721 3 O s
10 2.896833 1 C s 72 -2.348459 3 O s
39 -1.946194 2 C s 112 -1.791249 4 Si pz
92 -1.649477 4 Si s 122 -1.498859 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.177909D+00
MO Center= -3.7D-01, -6.9D-03, 1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.483841 4 Si s 109 13.182906 4 Si s
72 -11.572004 3 O s 14 -10.997336 1 C s
43 6.569133 2 C s 68 5.909610 3 O s
73 -5.782663 3 O px 44 -4.877729 2 C px
106 -4.500910 4 Si px 92 -4.017678 4 Si s
Vector 171 Occ=0.000000D+00 E= 1.190135D+00
MO Center= 8.8D-01, -2.9D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.381370 5 C s 163 -5.335208 6 C s
111 2.897291 4 Si py 165 -2.625482 6 C py
137 -2.602718 5 C pz 112 2.441779 4 Si pz
104 -2.187663 4 Si py 105 -1.861573 4 Si pz
107 -1.707060 4 Si py 141 1.633285 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200690D+00
MO Center= 2.9D-01, 2.1D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.559622 2 C s 72 -8.468498 3 O s
93 7.309578 4 Si s 14 4.132625 1 C s
196 -3.986218 7 C s 112 -3.839163 4 Si pz
43 3.436999 2 C s 111 3.152986 4 Si py
35 -2.675194 2 C s 44 2.630043 2 C px
Vector 173 Occ=0.000000D+00 E= 1.210912D+00
MO Center= 8.6D-01, -2.4D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.782634 6 C s 138 -2.425868 5 C s
314 -1.274153 18 H s 274 1.251399 14 H s
168 -1.180788 6 C px 45 1.140446 2 C py
139 1.068731 5 C px 178 -1.062015 6 C dxy
163 -1.030128 6 C s 150 -0.997183 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.214273D+00
MO Center= 8.2D-01, 7.8D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.814801 4 Si s 72 -6.831952 3 O s
106 -4.550023 4 Si px 73 -3.831263 3 O px
109 3.369577 4 Si s 110 2.766786 4 Si px
112 -2.426947 4 Si pz 192 2.296062 7 C s
111 2.205438 4 Si py 124 -2.026373 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229398D+00
MO Center= 2.2D-01, -1.5D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.307048 5 C s 163 -3.276750 6 C s
107 -2.359290 4 Si py 108 -1.736836 4 Si pz
164 -1.183401 6 C px 177 1.154763 6 C dxx
148 -1.136419 5 C dxx 120 -1.059625 4 Si dxy
135 1.059405 5 C px 74 1.007432 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237391D+00
MO Center= 7.1D-01, -1.8D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.305301 4 Si s 93 5.290629 4 Si s
14 -5.245268 1 C s 72 -5.208338 3 O s
39 5.165451 2 C s 43 4.494085 2 C s
10 -3.024111 1 C s 112 2.532735 4 Si pz
138 -2.340596 5 C s 167 -2.298880 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248599D+00
MO Center= -1.3D+00, -4.6D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.185710 1 C s 10 7.391823 1 C s
43 -7.338964 2 C s 68 6.721945 3 O s
39 -5.099485 2 C s 192 3.517494 7 C s
11 2.582782 1 C px 109 2.442844 4 Si s
44 2.244194 2 C px 42 2.096505 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265663D+00
MO Center= -2.8D-01, -5.1D-02, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.100984 4 Si py 134 2.677596 5 C s
163 -2.550290 6 C s 112 2.364442 4 Si pz
275 -1.259104 14 H s 315 1.241136 18 H s
70 1.212469 3 O py 107 -1.199013 4 Si py
108 -1.172682 4 Si pz 71 1.064890 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.267209D+00
MO Center= -3.5D-01, 2.1D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.607907 2 C s 14 -8.568223 1 C s
39 4.870380 2 C s 44 -4.186230 2 C px
138 -3.226271 5 C s 167 -3.239112 6 C s
72 -2.701744 3 O s 196 2.644831 7 C s
73 2.501680 3 O px 15 -2.141892 1 C px
Vector 180 Occ=0.000000D+00 E= 1.294853D+00
MO Center= -2.7D-01, -1.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.127776 2 C s 196 -6.452947 7 C s
10 -5.389279 1 C s 39 5.334310 2 C s
72 -5.083240 3 O s 109 -4.632077 4 Si s
14 -4.254637 1 C s 134 3.224446 5 C s
163 3.028836 6 C s 11 -2.734214 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304939D+00
MO Center= -1.9D-01, -3.4D-01, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.492215 6 C s 134 6.414122 5 C s
104 -3.660012 4 Si py 165 -3.669201 6 C py
137 -3.412558 5 C pz 105 -3.088249 4 Si pz
255 2.874875 12 H s 245 -2.820117 11 H s
111 2.382036 4 Si py 265 -2.363596 13 H s
Vector 182 Occ=0.000000D+00 E= 1.316476D+00
MO Center= 9.5D-01, 7.2D-01, -8.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.814037 7 C s 163 -7.354394 6 C s
134 -7.033132 5 C s 112 -5.338533 4 Si pz
72 5.251916 3 O s 195 5.020715 7 C pz
105 4.974236 4 Si pz 111 4.400419 4 Si py
123 4.252904 4 Si dyz 104 -4.159524 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335675D+00
MO Center= -2.3D-02, -1.8D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.572909 5 C s 163 -4.350769 6 C s
165 -2.131844 6 C py 104 -2.085284 4 Si py
137 -2.059007 5 C pz 105 -1.764879 4 Si pz
178 1.503433 6 C dxy 150 1.467118 5 C dxz
130 -1.284702 5 C s 159 1.225866 6 C s
Vector 184 Occ=0.000000D+00 E= 1.348975D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.651035 4 Si s 10 -6.327886 1 C s
109 4.785084 4 Si s 14 -4.616571 1 C s
167 -4.151769 6 C s 138 -4.085950 5 C s
11 -3.978266 1 C px 72 -3.085580 3 O s
73 -3.042496 3 O px 43 2.989556 2 C s
Vector 185 Occ=0.000000D+00 E= 1.367014D+00
MO Center= -1.1D+00, -1.3D-01, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.992371 1 C s 109 6.602051 4 Si s
93 5.236463 4 Si s 39 -5.105785 2 C s
14 -4.229115 1 C s 40 4.166906 2 C px
192 -3.956824 7 C s 138 -3.239669 5 C s
44 -2.519844 2 C px 11 2.462880 1 C px
Vector 186 Occ=0.000000D+00 E= 1.369149D+00
MO Center= 1.0D+00, -7.1D-02, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.903536 6 C s 134 4.554528 5 C s
167 -3.240648 6 C s 138 2.581272 5 C s
107 -2.164969 4 Si py 108 -1.981255 4 Si pz
137 -1.924495 5 C pz 165 -1.536400 6 C py
179 1.523753 6 C dxz 149 1.395176 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398343D+00
MO Center= -4.6D-02, -1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.359970 4 Si s 39 8.458273 2 C s
72 -8.347887 3 O s 163 -4.710030 6 C s
134 -4.517556 5 C s 192 -3.304609 7 C s
40 -3.220099 2 C px 68 3.153598 3 O s
119 -3.099221 4 Si dxx 24 -2.825829 1 C dxx
Vector 188 Occ=0.000000D+00 E= 1.401752D+00
MO Center= -3.8D-01, -1.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.891449 5 C s 167 -3.719326 6 C s
134 2.570746 5 C s 163 -2.463024 6 C s
244 1.790712 11 H s 254 -1.773879 12 H s
136 -1.710342 5 C py 166 -1.514419 6 C pz
207 1.450913 7 C dxy 107 -1.248086 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407947D+00
MO Center= 3.2D-01, 2.3D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.461917 4 Si s 109 -8.794296 4 Si s
192 -8.194935 7 C s 72 -6.472090 3 O s
10 5.493351 1 C s 167 4.472401 6 C s
138 4.059327 5 C s 196 -3.124660 7 C s
43 3.055837 2 C s 134 -3.025572 5 C s
Vector 190 Occ=0.000000D+00 E= 1.413705D+00
MO Center= -2.2D-01, 2.6D-02, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.522568 4 Si s 10 -8.638778 1 C s
134 -5.143695 5 C s 163 -5.075350 6 C s
6 4.779812 1 C s 72 -4.432168 3 O s
192 -4.027354 7 C s 39 -3.794745 2 C s
29 3.385813 1 C dzz 14 -3.351331 1 C s
Vector 191 Occ=0.000000D+00 E= 1.419644D+00
MO Center= 3.1D-01, 3.2D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.010405 5 C s 167 -4.838855 6 C s
163 -4.034418 6 C s 134 3.882101 5 C s
107 -3.047986 4 Si py 108 -2.545598 4 Si pz
136 -1.850824 5 C py 333 -1.848949 20 H s
207 1.803979 7 C dxy 323 1.800423 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434455D+00
MO Center= 1.1D+00, -2.6D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.348607 4 Si s 138 -4.854838 5 C s
167 -4.588392 6 C s 43 -4.032879 2 C s
196 3.742403 7 C s 112 2.808098 4 Si pz
314 2.312780 18 H s 274 2.285712 14 H s
111 -2.241993 4 Si py 166 2.244316 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.437762D+00
MO Center= 2.2D-01, 5.6D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.045562 5 C s 163 -3.515865 6 C s
167 -2.054198 6 C s 138 2.038628 5 C s
130 -1.524960 5 C s 151 -1.510211 5 C dyy
207 -1.483072 7 C dxy 136 -1.453195 5 C py
182 1.423683 6 C dzz 159 1.380946 6 C s
Vector 194 Occ=0.000000D+00 E= 1.438602D+00
MO Center= 4.9D-02, 2.2D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.679596 7 C s 93 -3.015258 4 Si s
196 2.915832 7 C s 163 2.801597 6 C s
193 -2.289010 7 C px 10 2.256853 1 C s
106 -1.997538 4 Si px 103 1.896989 4 Si px
134 1.880280 5 C s 72 -1.810546 3 O s
Vector 195 Occ=0.000000D+00 E= 1.449171D+00
MO Center= 6.2D-01, 2.3D-01, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.028586 7 C py 323 -1.995458 19 H s
167 1.985381 6 C s 293 1.984780 16 H s
333 1.928592 20 H s 263 -1.904724 13 H s
163 1.886815 6 C s 138 -1.874751 5 C s
134 -1.839757 5 C s 324 -1.751849 19 H s
Vector 196 Occ=0.000000D+00 E= 1.451226D+00
MO Center= 9.1D-01, -1.4D-02, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.514366 4 Si s 39 -4.240628 2 C s
43 3.423771 2 C s 196 2.935570 7 C s
72 -2.566163 3 O s 134 -2.276416 5 C s
193 2.272395 7 C px 163 -2.250789 6 C s
192 2.061634 7 C s 344 -1.990671 21 H s
Vector 197 Occ=0.000000D+00 E= 1.463275D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.209085 9 H s 233 -3.218729 10 H s
12 1.994123 1 C py 41 1.885893 2 C py
243 1.864578 11 H s 253 -1.863976 12 H s
27 1.797944 1 C dyy 29 -1.805862 1 C dzz
134 -1.757127 5 C s 240 1.699160 10 H py
Vector 198 Occ=0.000000D+00 E= 1.465301D+00
MO Center= 1.2D+00, -1.7D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.718652 6 C px 135 2.666054 5 C px
303 2.389516 17 H s 283 -2.345621 15 H s
304 1.727407 17 H s 284 -1.690978 15 H s
313 -1.659071 18 H s 273 1.628922 14 H s
285 1.492952 15 H s 305 -1.468246 17 H s
Vector 199 Occ=0.000000D+00 E= 1.467901D+00
MO Center= -1.8D+00, -5.5D-01, 7.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.752317 1 C s 43 -4.861278 2 C s
39 -4.585378 2 C s 192 3.528064 7 C s
6 -2.900938 1 C s 27 -2.826282 1 C dyy
29 -2.573425 1 C dzz 138 2.350005 5 C s
167 2.259297 6 C s 214 -2.173248 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481264D+00
MO Center= 1.8D-02, -2.1D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313276 2 C py 243 2.295779 11 H s
253 -2.258862 12 H s 104 1.952502 4 Si py
42 1.874186 2 C pz 244 1.755093 11 H s
254 -1.657939 12 H s 105 1.562991 4 Si pz
177 1.447721 6 C dxx 137 1.402280 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.487361D+00
MO Center= -1.0D+00, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.946502 2 C s 134 3.977677 5 C s
163 3.811402 6 C s 196 -3.405621 7 C s
40 3.217978 2 C px 39 -2.952288 2 C s
109 2.598173 4 Si s 130 -1.957366 5 C s
57 -1.882708 2 C dyz 159 -1.851344 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514907D+00
MO Center= -1.1D+00, -4.9D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.336776 4 Si s 39 -10.875392 2 C s
43 -9.812707 2 C s 93 6.000365 4 Si s
192 -4.898296 7 C s 167 -3.335181 6 C s
138 -3.120875 5 C s 112 3.087637 4 Si pz
254 3.027254 12 H s 244 2.933333 11 H s
Vector 203 Occ=0.000000D+00 E= 1.517730D+00
MO Center= 7.0D-01, -1.2D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.770240 6 C s 134 11.339669 5 C s
159 3.471726 6 C s 130 -3.387729 5 C s
177 3.144406 6 C dxx 148 -2.998078 5 C dxx
182 2.794667 6 C dzz 151 -2.722447 5 C dyy
104 -2.515121 4 Si py 180 2.220887 6 C dyy
Vector 204 Occ=0.000000D+00 E= 1.524999D+00
MO Center= 4.3D-01, 2.0D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.472210 4 Si s 72 -11.450743 3 O s
43 6.519572 2 C s 192 -5.961216 7 C s
14 -5.057461 1 C s 106 -5.049779 4 Si px
39 3.939154 2 C s 73 -3.480133 3 O px
6 -3.088833 1 C s 109 3.050789 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545623D+00
MO Center= 2.8D-01, -6.8D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.678730 2 C s 109 -8.212077 4 Si s
134 -7.332401 5 C s 163 -6.930885 6 C s
10 6.574176 1 C s 93 4.308105 4 Si s
112 -4.307257 4 Si pz 14 -3.477917 1 C s
111 3.478223 4 Si py 6 -2.887497 1 C s
Vector 206 Occ=0.000000D+00 E= 1.563262D+00
MO Center= -1.1D+00, -2.6D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.594620 4 Si s 39 -16.128263 2 C s
192 12.412643 7 C s 43 -12.291006 2 C s
93 -12.006387 4 Si s 72 9.917580 3 O s
14 9.643708 1 C s 10 9.144798 1 C s
167 -9.143610 6 C s 138 -9.050693 5 C s
Vector 207 Occ=0.000000D+00 E= 1.584229D+00
MO Center= 2.7D-01, 5.0D-01, -7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.469417 7 C s 109 15.056745 4 Si s
188 -5.974083 7 C s 93 -5.377773 4 Si s
209 -4.764809 7 C dyy 206 -4.662041 7 C dxx
138 -4.618417 5 C s 211 -4.579190 7 C dzz
167 -4.121467 6 C s 43 -3.618059 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585276D+00
MO Center= -5.0D-01, -1.0D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.464631 5 C s 163 -2.841619 6 C s
167 -2.539905 6 C s 253 -2.395278 12 H s
243 2.381370 11 H s 25 2.039284 1 C dxy
54 1.908383 2 C dxy 26 1.896244 1 C dxz
192 1.835223 7 C s 109 1.718579 4 Si s
Vector 209 Occ=0.000000D+00 E= 1.596837D+00
MO Center= 4.2D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.643691 4 Si s 93 -16.679462 4 Si s
134 13.972654 5 C s 163 13.911987 6 C s
72 6.234406 3 O s 10 5.760648 1 C s
130 -5.542949 5 C s 159 -5.509122 6 C s
138 -5.117327 5 C s 167 -5.108166 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616724D+00
MO Center= -1.8D+00, -3.0D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.373516 4 Si s 39 -6.801906 2 C s
43 -6.460626 2 C s 10 -6.050907 1 C s
14 -5.573384 1 C s 163 -3.899268 6 C s
196 -3.864313 7 C s 134 -3.842876 5 C s
254 3.420009 12 H s 72 3.392462 3 O s
Vector 211 Occ=0.000000D+00 E= 1.624750D+00
MO Center= 3.3D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.859507 7 C s 39 -10.617051 2 C s
163 -7.597534 6 C s 134 -7.539260 5 C s
93 6.667413 4 Si s 112 6.533925 4 Si pz
138 -6.034503 5 C s 167 -6.061449 6 C s
111 -5.356326 4 Si py 14 -4.942790 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633345D+00
MO Center= 9.6D-01, -2.7D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.258015 5 C s 167 -9.049216 6 C s
134 4.676730 5 C s 163 -4.580574 6 C s
284 -2.741623 15 H s 304 2.719108 17 H s
264 -2.701200 13 H s 294 2.655777 16 H s
274 -2.517354 14 H s 314 2.474656 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657571D+00
MO Center= 1.1D-01, -4.2D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.090018 2 C s 109 13.716997 4 Si s
167 -8.987010 6 C s 138 -8.803283 5 C s
35 -7.921770 2 C s 10 -7.388201 1 C s
56 -5.419028 2 C dyy 93 -5.433450 4 Si s
58 -5.168981 2 C dzz 53 -4.689558 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681203D+00
MO Center= -1.7D-01, -4.3D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.718352 2 C s 93 12.576764 4 Si s
72 -7.734445 3 O s 10 -7.472394 1 C s
138 7.250448 5 C s 167 6.577282 6 C s
134 -5.958373 5 C s 196 -5.878044 7 C s
35 -5.613832 2 C s 163 -5.180735 6 C s
Vector 215 Occ=0.000000D+00 E= 1.684384D+00
MO Center= 1.0D+00, -1.2D-01, 7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.021564 6 C s 134 7.425378 5 C s
167 7.000517 6 C s 159 6.683605 6 C s
130 -6.218920 5 C s 138 -6.075825 5 C s
182 4.266909 6 C dzz 177 4.222250 6 C dxx
180 4.084874 6 C dyy 153 -4.029294 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688800D+00
MO Center= 3.8D-01, 4.6D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.479790 4 Si s 39 10.854280 2 C s
72 -10.409103 3 O s 196 10.281411 7 C s
35 -5.137178 2 C s 10 -5.059090 1 C s
14 -4.803844 1 C s 188 4.733637 7 C s
56 -3.280563 2 C dyy 58 -3.157336 2 C dzz
Vector 217 Occ=0.000000D+00 E= 1.729418D+00
MO Center= 3.6D-01, 8.4D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.992517 4 Si s 39 -7.369810 2 C s
68 5.744912 3 O s 192 5.264848 7 C s
72 -4.992346 3 O s 106 -4.836465 4 Si px
73 -3.975749 3 O px 103 3.887953 4 Si px
188 -3.474994 7 C s 138 2.946270 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763292D+00
MO Center= -3.4D-01, 4.0D-02, -5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.263571 1 C s 192 -6.291206 7 C s
39 5.803091 2 C s 93 5.760934 4 Si s
10 -5.317724 1 C s 43 -5.168994 2 C s
72 -4.616553 3 O s 109 -4.623746 4 Si s
44 4.471892 2 C px 188 3.520365 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890175D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.635010 4 Si s 68 -8.098803 3 O s
39 7.645016 2 C s 103 -6.578718 4 Si px
72 -5.733299 3 O s 69 -3.836862 3 O px
10 -3.736530 1 C s 119 2.907771 4 Si dxx
192 -2.583045 7 C s 188 2.569044 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897426D+00
MO Center= -5.9D-02, 1.9D-03, -3.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.169749 5 C s 163 -5.087502 6 C s
130 -2.263797 5 C s 159 2.209278 6 C s
148 -1.849258 5 C dxx 177 1.849847 6 C dxx
151 -1.638562 5 C dyy 182 1.634435 6 C dzz
153 -1.602297 5 C dzz 180 1.509478 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973528D+00
MO Center= -3.7D-01, 3.3D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.941751 4 Si s 196 3.676087 7 C s
134 -3.492558 5 C s 39 -3.451673 2 C s
163 -3.440837 6 C s 73 -2.661494 3 O px
14 -2.535129 1 C s 44 -2.226480 2 C px
112 1.851262 4 Si pz 72 -1.693114 3 O s
Vector 222 Occ=0.000000D+00 E= 1.991163D+00
MO Center= 6.0D-01, 1.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.087436 6 C s 134 3.061286 5 C s
104 -2.012553 4 Si py 120 -1.965246 4 Si dxy
105 -1.633180 4 Si pz 121 -1.519107 4 Si dxz
114 1.134559 4 Si dxy 138 1.121307 5 C s
167 -1.101471 6 C s 124 -1.031502 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.082925D+00
MO Center= 1.5D-01, 1.1D-03, 1.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.396528 2 C s 14 -5.373276 1 C s
93 -5.125763 4 Si s 68 -3.432688 3 O s
123 3.224366 4 Si dyz 109 2.768714 4 Si s
10 2.534343 1 C s 40 2.364501 2 C px
138 -2.172741 5 C s 167 -2.161021 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111077D+00
MO Center= -2.7D-01, 1.4D-02, -2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.108078 4 Si dxy 121 1.710953 4 Si dxz
54 1.250598 2 C dxy 56 1.082680 2 C dyy
293 -1.046511 16 H s 55 1.033644 2 C dxz
263 1.036394 13 H s 58 -1.012081 2 C dzz
83 0.996899 3 O dxy 130 -0.998031 5 C s
Vector 225 Occ=0.000000D+00 E= 2.147950D+00
MO Center= 5.3D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.674224 4 Si s 121 -3.105456 4 Si dxz
120 2.475125 4 Si dxy 72 -1.960201 3 O s
68 -1.882414 3 O s 71 -1.483069 3 O pz
14 1.423116 1 C s 115 1.425845 4 Si dxz
181 1.325486 6 C dyz 35 1.236183 2 C s
Vector 226 Occ=0.000000D+00 E= 2.187289D+00
MO Center= 8.2D-02, 1.2D-02, -9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.712005 4 Si dyy 124 -1.683834 4 Si dzz
120 1.408307 4 Si dxy 121 1.270884 4 Si dxz
177 -1.179659 6 C dxx 148 1.166386 5 C dxx
70 1.129947 3 O py 283 -1.072910 15 H s
303 1.061633 17 H s 71 0.926509 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314740D+00
MO Center= -6.7D-01, -1.4D-02, -2.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.189813 3 O s 39 -4.510091 2 C s
43 -4.062545 2 C s 196 2.279317 7 C s
40 -1.990553 2 C px 93 1.913456 4 Si s
42 1.801481 2 C pz 14 1.715555 1 C s
123 1.556966 4 Si dyz 103 1.528522 4 Si px
Vector 228 Occ=0.000000D+00 E= 2.514628D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.655319 4 Si s 72 6.403723 3 O s
109 5.962641 4 Si s 39 -4.319301 2 C s
43 -4.005027 2 C s 92 3.620400 4 Si s
68 -3.343104 3 O s 69 -3.149719 3 O px
73 2.445406 3 O px 138 -2.290297 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612486D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.071882 5 C s 167 -4.038780 6 C s
243 -2.432182 11 H s 253 2.438037 12 H s
223 2.365923 9 H s 233 -2.365145 10 H s
111 -2.036296 4 Si py 41 -1.882398 2 C py
12 1.703954 1 C py 112 -1.648758 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.624175D+00
MO Center= 1.3D+00, 1.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.049448 5 C s 303 1.871972 17 H s
107 -1.853003 4 Si py 167 -1.857426 6 C s
283 -1.825647 15 H s 108 -1.470872 4 Si pz
333 1.364512 20 H s 323 -1.341685 19 H s
263 1.315991 13 H s 168 1.298990 6 C px
Vector 231 Occ=0.000000D+00 E= 2.652371D+00
MO Center= 7.4D-01, 1.1D-01, -9.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.707576 4 Si s 43 11.388336 2 C s
14 -6.516708 1 C s 167 5.335774 6 C s
138 5.195466 5 C s 39 4.669360 2 C s
112 -4.575421 4 Si pz 196 -4.328815 7 C s
111 3.765925 4 Si py 72 -3.263027 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767726D+00
MO Center= -1.1D-01, -2.2D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.728455 4 Si s 39 6.076753 2 C s
72 -5.208147 3 O s 92 5.066497 4 Si s
109 4.050916 4 Si s 119 -3.923874 4 Si dxx
124 -3.739763 4 Si dzz 122 -3.582180 4 Si dyy
192 -3.388451 7 C s 196 -3.391847 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784395D+00
MO Center= -6.1D-01, -2.1D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.288151 4 Si s 92 3.654584 4 Si s
163 -3.581685 6 C s 72 -3.559480 3 O s
134 -3.565657 5 C s 213 -3.332337 8 H s
122 -3.249863 4 Si dyy 124 -3.123953 4 Si dzz
73 -3.027141 3 O px 119 -2.650980 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.824175D+00
MO Center= 8.3D-01, 7.7D-01, -8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.699177 19 H s 333 -2.702646 20 H s
194 -1.912293 7 C py 263 1.888590 13 H s
293 -1.896552 16 H s 195 -1.549724 7 C pz
295 1.499430 16 H s 265 -1.468696 13 H s
198 1.176532 7 C py 325 -1.181199 19 H s
Vector 235 Occ=0.000000D+00 E= 2.829325D+00
MO Center= 1.1D+00, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.097434 14 H s 313 -3.083466 18 H s
166 -1.496861 6 C pz 136 -1.435486 5 C py
135 1.428188 5 C px 164 -1.364143 6 C px
130 -1.348074 5 C s 163 -1.346435 6 C s
159 1.308001 6 C s 134 1.289624 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839978D+00
MO Center= 9.0D-01, 5.1D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.303476 2 C s 43 4.837720 2 C s
343 -3.587136 21 H s 93 -2.861267 4 Si s
73 2.613511 3 O px 193 2.450038 7 C px
109 -2.339910 4 Si s 213 2.294158 8 H s
14 -2.127368 1 C s 68 -1.973709 3 O s
Vector 237 Occ=0.000000D+00 E= 2.853686D+00
MO Center= 1.7D+00, -3.1D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.306094 4 Si s 72 -4.962533 3 O s
39 4.077001 2 C s 303 2.663037 17 H s
283 2.641084 15 H s 68 2.361524 3 O s
119 -2.242570 4 Si dxx 103 2.063935 4 Si px
43 2.052791 2 C s 293 -1.734330 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878486D+00
MO Center= -5.0D-01, -5.9D-02, 5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.998827 4 Si s 43 8.536393 2 C s
14 -7.939393 1 C s 109 -7.369179 4 Si s
72 -3.715684 3 O s 130 2.554458 5 C s
159 2.515849 6 C s 134 -2.294263 5 C s
163 -2.238197 6 C s 273 -2.152221 14 H s
Vector 239 Occ=0.000000D+00 E= 2.882821D+00
MO Center= -1.5D+00, -6.1D-01, 7.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.550689 11 H s 253 -2.492029 12 H s
233 -1.867019 10 H s 223 1.742043 9 H s
41 1.486637 2 C py 245 -1.490166 11 H s
255 1.458342 12 H s 111 1.289716 4 Si py
45 -1.280465 2 C py 42 1.205088 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.937837D+00
MO Center= -1.4D+00, -5.4D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.658143 4 Si s 14 6.404929 1 C s
43 -5.457516 2 C s 223 3.011318 9 H s
233 3.006957 10 H s 73 -2.983026 3 O px
72 -2.508919 3 O s 10 -2.465519 1 C s
35 2.306178 2 C s 39 -2.303081 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971812D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.934056 4 Si s 43 5.430144 2 C s
112 -3.805267 4 Si pz 111 3.112485 4 Si py
44 2.755060 2 C px 243 2.751331 11 H s
253 2.743535 12 H s 14 2.265515 1 C s
72 -1.849335 3 O s 167 1.854249 6 C s
Vector 242 Occ=0.000000D+00 E= 3.088764D+00
MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.042343 4 Si s 72 -7.032417 3 O s
68 6.211592 3 O s 43 5.878721 2 C s
10 -3.768754 1 C s 14 -3.401602 1 C s
223 2.044001 9 H s 233 2.043343 10 H s
106 -1.957077 4 Si px 243 1.685153 11 H s
Vector 243 Occ=0.000000D+00 E= 3.118941D+00
MO Center= 1.4D+00, -1.8D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.354182 6 C s 163 -3.261850 6 C s
138 -3.196328 5 C s 104 -2.710382 4 Si py
134 2.547627 5 C s 313 2.486837 18 H s
293 2.380299 16 H s 273 -2.056221 14 H s
303 1.948385 17 H s 263 -1.694031 13 H s
Vector 244 Occ=0.000000D+00 E= 3.120836D+00
MO Center= 1.2D+00, 6.8D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.685565 7 C s 138 -3.572753 5 C s
192 -2.948543 7 C s 333 2.889607 20 H s
105 -2.753300 4 Si pz 323 2.637811 19 H s
134 2.477779 5 C s 93 -2.132430 4 Si s
263 -2.092451 13 H s 167 -2.014566 6 C s
Vector 245 Occ=0.000000D+00 E= 3.170206D+00
MO Center= 1.1D+00, 2.4D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.832734 4 Si s 43 2.361754 2 C s
10 1.606532 1 C s 192 -1.547925 7 C s
130 1.397112 5 C s 263 -1.389240 13 H s
159 1.378876 6 C s 273 -1.369330 14 H s
109 -1.362066 4 Si s 293 -1.357802 16 H s
Vector 246 Occ=0.000000D+00 E= 3.188938D+00
MO Center= 1.3D+00, -3.6D-02, 5.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.215538 16 H s 263 2.146432 13 H s
283 1.407688 15 H s 313 1.386311 18 H s
303 -1.324656 17 H s 166 1.316311 6 C pz
273 -1.284031 14 H s 333 -1.261590 20 H s
181 -1.236432 6 C dyz 136 1.209914 5 C py
Vector 247 Occ=0.000000D+00 E= 3.197790D+00
MO Center= -7.5D-01, -1.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.680779 15 H s 303 -2.530853 17 H s
138 1.818465 5 C s 167 -1.743501 6 C s
130 -1.672733 5 C s 159 1.575998 6 C s
233 -1.537459 10 H s 223 1.511002 9 H s
148 -1.347387 5 C dxx 177 1.268022 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.207617D+00
MO Center= 1.2D+00, 5.4D-01, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.080472 21 H s 188 -2.668398 7 C s
196 2.242222 7 C s 206 -2.127172 7 C dxx
273 -2.057950 14 H s 313 -2.035157 18 H s
303 -1.978651 17 H s 283 -1.757919 15 H s
323 1.762352 19 H s 333 1.762596 20 H s
Vector 249 Occ=0.000000D+00 E= 3.216906D+00
MO Center= -2.5D+00, -5.1D-01, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.925799 2 C s 213 -2.412165 8 H s
109 -2.364842 4 Si s 93 -2.105246 4 Si s
10 1.842555 1 C s 14 -1.243153 1 C s
28 -1.145750 1 C dyz 39 1.090036 2 C s
196 1.068801 7 C s 343 0.964230 21 H s
Vector 250 Occ=0.000000D+00 E= 3.223431D+00
MO Center= -8.1D-01, 6.3D-02, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.185789 17 H s 283 -2.147456 15 H s
138 -2.133419 5 C s 167 2.131052 6 C s
159 -2.011154 6 C s 130 1.986512 5 C s
313 1.684098 18 H s 263 -1.624136 13 H s
273 -1.612803 14 H s 293 1.620466 16 H s
Vector 251 Occ=0.000000D+00 E= 3.239796D+00
MO Center= 6.0D-01, 4.6D-02, 2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.510091 4 Si s 68 3.936544 3 O s
273 2.255095 14 H s 72 -2.205251 3 O s
313 2.153790 18 H s 93 1.611504 4 Si s
112 1.558630 4 Si pz 14 -1.390377 1 C s
343 1.353306 21 H s 111 -1.279472 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.244390D+00
MO Center= 1.3D+00, -2.9D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.109084 13 H s 293 -2.094754 16 H s
303 1.070179 17 H s 182 0.977129 6 C dzz
283 -0.965190 15 H s 152 0.859967 5 C dyz
153 -0.837390 5 C dzz 181 -0.773737 6 C dyz
151 -0.763116 5 C dyy 130 -0.753144 5 C s
Vector 253 Occ=0.000000D+00 E= 3.278341D+00
MO Center= -2.8D-01, 5.8D-02, -6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.191256 3 O s 43 6.089951 2 C s
72 -6.066638 3 O s 14 -3.416459 1 C s
93 3.150095 4 Si s 39 3.020040 2 C s
323 2.061454 19 H s 333 1.996161 20 H s
40 1.945378 2 C px 188 -1.748678 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283732D+00
MO Center= 1.4D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.068360 12 H s 243 1.046388 11 H s
333 0.940745 20 H s 323 -0.889941 19 H s
273 0.855460 14 H s 313 -0.859222 18 H s
163 0.798849 6 C s 134 -0.789093 5 C s
41 0.766497 2 C py 263 0.666213 13 H s
Vector 255 Occ=0.000000D+00 E= 3.313983D+00
MO Center= 9.9D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.751098 4 Si s 93 3.475216 4 Si s
103 2.765609 4 Si px 119 -2.144412 4 Si dxx
68 1.937748 3 O s 72 -1.840677 3 O s
69 1.792681 3 O px 192 -1.686106 7 C s
10 1.601901 1 C s 92 1.437594 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.326000D+00
MO Center= 1.8D-02, -5.6D-02, 6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.928896 13 H s 293 -0.920730 16 H s
243 0.808375 11 H s 253 -0.807575 12 H s
166 0.794193 6 C pz 136 0.771427 5 C py
111 0.752629 4 Si py 41 0.700346 2 C py
163 0.669375 6 C s 313 0.638269 18 H s
Vector 257 Occ=0.000000D+00 E= 3.391827D+00
MO Center= 1.4D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.200788 15 H s 303 2.206576 17 H s
138 2.080788 5 C s 167 -2.037584 6 C s
130 1.641454 5 C s 159 -1.636782 6 C s
263 -1.297425 13 H s 293 1.273473 16 H s
164 -1.075476 6 C px 289 1.061790 15 H px
Vector 258 Occ=0.000000D+00 E= 3.397703D+00
MO Center= 9.0D-01, 3.8D-01, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.963896 7 C s 10 -2.410050 1 C s
68 -2.326687 3 O s 188 2.041772 7 C s
343 -2.000362 21 H s 167 -1.971357 6 C s
138 -1.847117 5 C s 39 1.740671 2 C s
323 -1.670533 19 H s 333 -1.654191 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406153D+00
MO Center= 7.8D-01, 2.4D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.357375 1 C s 121 1.318288 4 Si dxz
313 1.189591 18 H s 133 1.097572 5 C pz
138 1.082277 5 C s 167 -1.086330 6 C s
263 -1.073422 13 H s 161 1.057822 6 C py
273 -1.037106 14 H s 93 -1.007070 4 Si s
Vector 260 Occ=0.000000D+00 E= 3.409566D+00
MO Center= 2.8D-01, 2.5D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.340421 1 C s 93 -3.323094 4 Si s
40 3.031221 2 C px 43 2.208743 2 C s
11 2.173687 1 C px 14 -1.836408 1 C s
109 1.591949 4 Si s 193 1.235284 7 C px
343 -1.150559 21 H s 120 -1.123288 4 Si dxy
Vector 261 Occ=0.000000D+00 E= 3.476027D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.188874 1 C dxy 41 -1.109408 2 C py
243 -0.989509 11 H s 253 0.990583 12 H s
26 0.970058 1 C dxz 42 -0.939181 2 C pz
137 0.844816 5 C pz 165 0.837246 6 C py
19 -0.820470 1 C dxy 120 0.811036 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486653D+00
MO Center= -9.5D-01, -2.7D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.947157 2 C s 10 -5.295220 1 C s
109 -5.102921 4 Si s 43 4.574791 2 C s
72 -3.912993 3 O s 93 3.624381 4 Si s
11 -3.196498 1 C px 14 -2.194114 1 C s
167 2.019788 6 C s 138 1.979415 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522682D+00
MO Center= -1.7D+00, -3.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.593613 3 O s 39 -3.043803 2 C s
10 3.008169 1 C s 93 -2.448109 4 Si s
42 1.972266 2 C pz 134 1.653760 5 C s
38 1.600763 2 C pz 41 -1.556319 2 C py
253 -1.510824 12 H s 243 -1.472801 11 H s
Vector 264 Occ=0.000000D+00 E= 3.525314D+00
MO Center= 8.8D-01, 4.2D-02, -7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.425649 6 C s 134 -3.072843 5 C s
104 1.635956 4 Si py 167 1.616337 6 C s
138 -1.529705 5 C s 136 1.287058 5 C py
165 1.176971 6 C py 149 -1.167316 5 C dxy
124 1.155656 4 Si dzz 105 1.103339 4 Si pz
Vector 265 Occ=0.000000D+00 E= 3.536562D+00
MO Center= 1.3D-01, -1.7D-02, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.187842 7 C s 196 3.029940 7 C s
134 -2.820590 5 C s 163 -2.697073 6 C s
43 -2.337394 2 C s 123 2.100105 4 Si dyz
105 1.816304 4 Si pz 14 1.550765 1 C s
39 -1.485149 2 C s 138 -1.416290 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557472D+00
MO Center= -1.3D+00, -3.7D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.752739 2 C s 68 -4.668189 3 O s
192 -3.456949 7 C s 196 -2.674659 7 C s
57 -2.550039 2 C dyz 35 -2.210897 2 C s
42 -2.105822 2 C pz 138 1.917081 5 C s
167 1.806376 6 C s 41 1.691813 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567124D+00
MO Center= 7.7D-02, -3.1D-01, 3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.136492 6 C s 134 3.096013 5 C s
167 -1.964765 6 C s 104 -1.868026 4 Si py
138 1.819323 5 C s 105 -1.489007 4 Si pz
41 -1.314786 2 C py 12 1.103892 1 C py
165 -1.108642 6 C py 25 1.060620 1 C dxy
Vector 268 Occ=0.000000D+00 E= 3.568544D+00
MO Center= 6.4D-01, 2.5D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.922179 13 H s 293 -1.912742 16 H s
162 1.432774 6 C pz 134 1.374782 5 C s
163 -1.358041 6 C s 132 1.308020 5 C py
138 1.215505 5 C s 167 -1.219276 6 C s
137 -1.191534 5 C pz 223 -1.177621 9 H s
Vector 269 Occ=0.000000D+00 E= 3.579336D+00
MO Center= -1.3D+00, -6.7D-02, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.806567 7 C s 68 2.032856 3 O s
28 -2.000974 1 C dyz 13 1.834878 1 C pz
55 1.713574 2 C dxz 223 1.697405 9 H s
213 -1.483836 8 H s 343 1.456690 21 H s
109 1.406069 4 Si s 9 1.378582 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580184D+00
MO Center= 4.1D-01, 1.3D-01, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.762701 19 H s 273 1.665379 14 H s
131 1.352880 5 C px 233 1.320241 10 H s
313 -1.314219 18 H s 333 1.184114 20 H s
253 -1.153055 12 H s 8 -1.123526 1 C py
195 1.124912 7 C pz 207 -1.111544 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.581832D+00
MO Center= 2.3D-01, 3.3D-02, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.103160 21 H s 72 1.735854 3 O s
189 -1.622485 7 C px 43 1.536872 2 C s
93 -1.428584 4 Si s 193 -1.319458 7 C px
303 -1.261490 17 H s 68 -1.206074 3 O s
14 -1.139522 1 C s 206 -1.065459 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.596920D+00
MO Center= -6.9D-01, -4.1D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.283700 9 H s 233 -2.241671 10 H s
8 1.842502 1 C py 303 1.811971 17 H s
283 -1.747190 15 H s 9 1.509100 1 C pz
160 -1.457120 6 C px 131 1.432671 5 C px
12 1.404004 1 C py 134 1.408387 5 C s
Vector 273 Occ=0.000000D+00 E= 3.600503D+00
MO Center= 7.5D-01, 6.7D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.470242 7 C s 109 4.132219 4 Si s
39 -3.378789 2 C s 43 -3.164303 2 C s
72 2.634827 3 O s 14 1.931770 1 C s
208 -1.547716 7 C dxz 195 1.526370 7 C pz
10 1.505681 1 C s 189 1.471990 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616515D+00
MO Center= 2.9D-01, -3.0D-02, 6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.620717 8 H s 14 2.429722 1 C s
163 1.877056 6 C s 134 1.757711 5 C s
6 -1.664912 1 C s 189 -1.428357 7 C px
343 1.293448 21 H s 28 1.262393 1 C dyz
323 -1.246580 19 H s 181 1.201039 6 C dyz
Vector 275 Occ=0.000000D+00 E= 3.622068D+00
MO Center= 1.0D-01, 1.4D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.865410 20 H s 323 1.814198 19 H s
253 1.612269 12 H s 190 -1.578044 7 C py
134 1.539355 5 C s 243 -1.505938 11 H s
54 -1.473138 2 C dxy 293 1.442580 16 H s
163 -1.430302 6 C s 162 -1.395477 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.630513D+00
MO Center= 1.9D-02, -1.3D-01, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.435492 2 C s 72 -2.301326 3 O s
263 -2.174044 13 H s 233 -1.799768 10 H s
132 -1.789360 5 C py 213 1.734622 8 H s
273 1.674229 14 H s 293 -1.679757 16 H s
41 1.626516 2 C py 243 1.629602 11 H s
Vector 277 Occ=0.000000D+00 E= 3.630571D+00
MO Center= -1.0D+00, -4.3D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -3.298719 12 H s 243 3.071678 11 H s
37 1.975800 2 C py 42 1.976231 2 C pz
223 1.941445 9 H s 38 1.887361 2 C pz
58 1.806933 2 C dzz 41 1.582792 2 C py
39 -1.447983 2 C s 56 -1.419145 2 C dyy
Vector 278 Occ=0.000000D+00 E= 3.642676D+00
MO Center= -1.9D-01, -1.5D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.718285 19 H s 207 1.572275 7 C dxy
55 1.450683 2 C dxz 223 -1.451743 9 H s
283 -1.350729 15 H s 243 -1.233685 11 H s
93 1.201216 4 Si s 333 -1.175954 20 H s
6 1.060787 1 C s 35 1.060960 2 C s
Vector 279 Occ=0.000000D+00 E= 3.643440D+00
MO Center= -1.2D-01, -9.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.939268 4 Si s 233 -1.764754 10 H s
253 -1.696498 12 H s 35 1.663679 2 C s
6 1.651976 1 C s 192 -1.539022 7 C s
208 -1.519681 7 C dxz 112 1.486281 4 Si pz
73 -1.459934 3 O px 243 -1.425008 11 H s
Vector 280 Occ=0.000000D+00 E= 3.649564D+00
MO Center= 1.7D-02, -2.5D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.171680 4 Si s 138 -2.143379 5 C s
167 -2.121589 6 C s 263 1.767215 13 H s
293 1.731211 16 H s 14 -1.680840 1 C s
57 -1.608272 2 C dyz 123 -1.561703 4 Si dyz
213 1.542649 8 H s 163 1.383505 6 C s
Vector 281 Occ=0.000000D+00 E= 3.657087D+00
MO Center= 5.6D-01, -1.6D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.303223 4 Si s 93 -3.458973 4 Si s
134 2.902546 5 C s 163 2.893134 6 C s
68 -2.519052 3 O s 72 2.322546 3 O s
192 2.161312 7 C s 138 -2.080529 5 C s
167 -2.075396 6 C s 39 -2.062259 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713530D+00
MO Center= -1.2D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.216142 4 Si s 43 -4.454124 2 C s
39 -4.163131 2 C s 68 -3.642439 3 O s
112 2.366147 4 Si pz 213 -2.340962 8 H s
44 -2.029742 2 C px 35 2.004857 2 C s
283 1.955153 15 H s 303 1.955015 17 H s
Vector 283 Occ=0.000000D+00 E= 3.780181D+00
MO Center= -9.9D-01, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.987068 4 Si s 68 4.666732 3 O s
43 -4.020256 2 C s 72 -2.269958 3 O s
14 2.157432 1 C s 163 1.982344 6 C s
134 1.956629 5 C s 39 1.860829 2 C s
93 1.806778 4 Si s 40 -1.540413 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808278D+00
MO Center= -1.7D+00, 2.4D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.563680 4 Si py 138 -0.560296 5 C s
238 -0.554432 10 H pz 227 -0.525563 9 H py
112 0.507869 4 Si pz 167 0.473355 6 C s
217 0.455122 8 H py 241 0.417070 10 H pz
230 0.392529 9 H py 336 -0.387474 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819807D+00
MO Center= 8.7D-01, -1.1D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.881389 5 C s 167 -0.853168 6 C s
107 -0.570472 4 Si py 134 0.547202 5 C s
41 -0.542080 2 C py 108 -0.462172 4 Si pz
163 -0.458649 6 C s 42 -0.447368 2 C pz
253 0.435717 12 H s 243 -0.433244 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828604D+00
MO Center= 1.5D-01, 5.1D-01, -6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.609774 5 C s 111 0.578521 4 Si py
163 -0.502578 6 C s 45 -0.483495 2 C py
41 -0.445042 2 C py 112 0.438437 4 Si pz
336 0.437889 20 H px 107 -0.434198 4 Si py
244 -0.426609 11 H s 254 0.428324 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843910D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.005398 4 Si s 112 2.229901 4 Si pz
196 2.238948 7 C s 167 -2.146099 6 C s
68 2.111376 3 O s 138 -2.100373 5 C s
40 -1.899655 2 C px 111 -1.832827 4 Si py
14 -1.281673 1 C s 44 -1.222828 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947350D+00
MO Center= -7.1D-01, -8.2D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.399526 5 C s 167 -1.347240 6 C s
248 0.715007 11 H pz 257 0.693835 12 H py
260 -0.621877 12 H py 111 -0.609853 4 Si py
251 -0.609791 11 H pz 41 0.578965 2 C py
112 -0.516369 4 Si pz 37 -0.484127 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966203D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.843722 2 C s 14 -1.518200 1 C s
109 -1.456282 4 Si s 39 0.942584 2 C s
11 0.801499 1 C px 93 -0.782151 4 Si s
112 -0.773801 4 Si pz 167 0.707908 6 C s
111 0.645558 4 Si py 138 0.643869 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971327D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.887049 5 C s 167 -0.813350 6 C s
163 -0.626184 6 C s 134 0.622889 5 C s
243 -0.569084 11 H s 253 0.568960 12 H s
307 0.506710 17 H py 288 0.487028 15 H pz
164 0.478197 6 C px 178 0.473441 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998171D+00
MO Center= 6.9D-02, -1.5D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.919019 5 C s 163 -0.908216 6 C s
173 -0.425892 6 C dxz 181 -0.410630 6 C dyz
143 -0.405336 5 C dxy 170 0.397308 6 C pz
223 -0.396114 9 H s 233 0.385650 10 H s
140 0.380561 5 C py 179 0.380440 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013158D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.704852 1 C s 43 -4.060601 2 C s
93 3.794509 4 Si s 39 2.474154 2 C s
10 -1.920998 1 C s 11 -1.747078 1 C px
72 -1.753021 3 O s 40 -1.508871 2 C px
44 1.496341 2 C px 35 -1.377026 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027718D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.827419 11 H s 254 -0.817555 12 H s
41 0.757810 2 C py 45 0.687495 2 C py
243 0.667224 11 H s 253 -0.660058 12 H s
42 0.612078 2 C pz 226 -0.570370 9 H px
46 0.560274 2 C pz 236 0.561011 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059982D+00
MO Center= 4.9D-01, 7.5D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.435076 6 C s 134 3.238763 5 C s
167 -2.560393 6 C s 138 2.396445 5 C s
107 -2.142470 4 Si py 108 -1.611953 4 Si pz
159 0.793510 6 C s 130 -0.756288 5 C s
169 -0.729376 6 C py 141 -0.663771 5 C pz
Vector 295 Occ=0.000000D+00 E= 4.075830D+00
MO Center= -1.5D+00, -5.3D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.615497 3 O s 192 2.578509 7 C s
93 -2.344242 4 Si s 134 -2.004125 5 C s
108 1.897307 4 Si pz 196 1.895236 7 C s
163 -1.710760 6 C s 14 1.624681 1 C s
73 1.411163 3 O px 138 -1.414915 5 C s
Vector 296 Occ=0.000000D+00 E= 4.078727D+00
MO Center= -2.5D-01, -2.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.565746 4 Si py 259 -0.534414 12 H px
12 -0.488718 1 C py 249 0.478512 11 H px
256 0.474866 12 H px 246 -0.443852 11 H px
229 -0.423589 9 H px 54 0.416610 2 C dxy
234 0.413234 10 H s 55 0.397117 2 C dxz
Vector 297 Occ=0.000000D+00 E= 4.081447D+00
MO Center= 5.0D-01, -3.4D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.147858 7 C s 196 3.017965 7 C s
109 2.855222 4 Si s 39 -2.482555 2 C s
138 -2.005255 5 C s 167 -2.009493 6 C s
108 1.792217 4 Si pz 14 -1.707220 1 C s
107 -1.496133 4 Si py 112 1.284888 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.087535D+00
MO Center= 6.7D-01, 3.4D-02, -6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.939759 4 Si s 14 -2.767702 1 C s
138 -2.630415 5 C s 167 -2.535379 6 C s
106 1.957875 4 Si px 43 1.883364 2 C s
93 -1.789503 4 Si s 72 1.610073 3 O s
73 1.319710 3 O px 112 1.030109 4 Si pz
Vector 299 Occ=0.000000D+00 E= 4.129946D+00
MO Center= -1.6D+00, -5.1D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.032343 1 C s 109 -1.645264 4 Si s
196 -1.634049 7 C s 44 1.606603 2 C px
112 -1.421323 4 Si pz 111 1.208210 4 Si py
72 1.111247 3 O s 167 1.010168 6 C s
39 -1.004727 2 C s 108 -1.003930 4 Si pz
Vector 300 Occ=0.000000D+00 E= 4.130792D+00
MO Center= -2.6D+00, -4.9D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.767917 1 C pz 134 -0.739911 5 C s
163 0.688427 6 C s 220 -0.643034 8 H py
107 0.622133 4 Si py 217 0.623955 8 H py
12 0.567547 1 C py 241 -0.560506 10 H pz
238 0.545326 10 H pz 26 -0.515245 1 C dxz
Vector 301 Occ=0.000000D+00 E= 4.141102D+00
MO Center= 1.4D+00, 3.0D-02, 2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.485831 4 Si s 14 -1.480439 1 C s
138 -1.112566 5 C s 167 -1.090958 6 C s
106 0.981689 4 Si px 44 -0.914258 2 C px
39 0.865768 2 C s 108 0.859988 4 Si pz
93 -0.821065 4 Si s 40 0.756626 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150477D+00
MO Center= 1.3D+00, 7.5D-01, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.947988 7 C py 107 -0.779325 4 Si py
195 0.757183 7 C pz 108 -0.698604 4 Si pz
350 -0.608808 21 H py 347 0.583777 21 H py
135 -0.566328 5 C px 164 0.525586 6 C px
351 -0.498291 21 H pz 348 0.476721 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.157676D+00
MO Center= 6.3D-01, -4.8D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.049094 6 C px 135 -0.861795 5 C px
274 -0.656397 14 H s 314 0.588243 18 H s
136 0.531649 5 C py 299 -0.502426 16 H px
253 0.488387 12 H s 269 0.470301 13 H px
296 0.467020 16 H px 319 -0.454791 18 H px
Vector 304 Occ=0.000000D+00 E= 4.158994D+00
MO Center= 3.0D-01, 5.3D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.107855 4 Si s 193 -1.033087 7 C px
93 0.975478 4 Si s 10 -0.889059 1 C s
39 0.703728 2 C s 135 0.672163 5 C px
166 -0.644430 6 C pz 43 -0.629612 2 C s
344 0.593986 21 H s 44 -0.585470 2 C px
Vector 305 Occ=0.000000D+00 E= 4.168548D+00
MO Center= 1.4D+00, 4.8D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.167177 3 O s 93 -5.797442 4 Si s
106 3.914312 4 Si px 39 -3.101913 2 C s
73 1.802038 3 O px 109 1.763959 4 Si s
10 1.608039 1 C s 110 -1.405593 4 Si px
68 -1.238536 3 O s 43 -1.221663 2 C s
Vector 306 Occ=0.000000D+00 E= 4.204348D+00
MO Center= -1.3D+00, -6.1D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.095943 2 C s 43 2.712984 2 C s
68 -2.639558 3 O s 93 -2.197864 4 Si s
109 -2.166534 4 Si s 14 -2.019613 1 C s
42 -1.465420 2 C pz 41 1.195978 2 C py
10 -1.025491 1 C s 73 0.803774 3 O px
Vector 307 Occ=0.000000D+00 E= 4.208633D+00
MO Center= 1.2D+00, -4.3D-02, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.998670 6 C pz 136 0.861333 5 C py
137 -0.837901 5 C pz 138 -0.791420 5 C s
167 0.734611 6 C s 194 -0.687297 7 C py
165 -0.622171 6 C py 195 -0.549473 7 C pz
311 -0.510299 17 H pz 264 0.471865 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251835D+00
MO Center= -1.1D+00, -1.4D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.708498 4 Si s 10 -2.404987 1 C s
109 2.179023 4 Si s 72 -1.734993 3 O s
163 -1.711390 6 C s 134 -1.695349 5 C s
14 -1.172619 1 C s 40 -1.162346 2 C px
108 0.939068 4 Si pz 11 -0.901437 1 C px
Vector 309 Occ=0.000000D+00 E= 4.262754D+00
MO Center= -1.9D-01, -2.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.185533 4 Si s 72 -2.255461 3 O s
39 1.459973 2 C s 10 1.283343 1 C s
43 1.284049 2 C s 68 -1.253251 3 O s
196 -0.877831 7 C s 92 -0.857748 4 Si s
40 0.840836 2 C px 109 0.822808 4 Si s
Vector 310 Occ=0.000000D+00 E= 4.274508D+00
MO Center= 1.2D+00, 9.4D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.562327 7 C s 14 3.447154 1 C s
134 -2.802393 5 C s 109 -2.041715 4 Si s
43 -1.871815 2 C s 195 1.469407 7 C pz
137 1.378606 5 C pz 44 1.304203 2 C px
112 -1.175717 4 Si pz 194 -1.060479 7 C py
Vector 311 Occ=0.000000D+00 E= 4.275425D+00
MO Center= 1.5D+00, -5.7D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.016626 6 C s 134 -3.027491 5 C s
165 1.763078 6 C py 138 -1.394300 5 C s
136 1.242643 5 C py 167 1.246623 6 C s
104 1.209970 4 Si py 14 -1.052416 1 C s
192 -1.038734 7 C s 137 1.005665 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.335201D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.191114 4 Si s 40 -3.033518 2 C px
109 2.918713 4 Si s 10 -1.609977 1 C s
72 -1.613847 3 O s 134 -1.519252 5 C s
138 -1.441995 5 C s 163 -1.435070 6 C s
167 -1.417135 6 C s 43 -1.376953 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471301D+00
MO Center= 1.6D+00, -3.5D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.915025 5 C s 167 -4.810176 6 C s
130 1.520245 5 C s 159 -1.504655 6 C s
264 -1.329650 13 H s 294 1.314822 16 H s
284 -1.282778 15 H s 304 1.270883 17 H s
165 1.250639 6 C py 274 -1.255965 14 H s
Vector 314 Occ=0.000000D+00 E= 4.478361D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.360097 7 C s 112 2.835701 4 Si pz
167 -2.804877 6 C s 138 -2.772274 5 C s
111 -2.319460 4 Si py 192 -2.250501 7 C s
188 2.203269 7 C s 14 -2.169743 1 C s
43 2.004096 2 C s 206 1.794232 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.497701D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.346978 4 Si s 93 -5.203374 4 Si s
167 -5.161842 6 C s 138 -5.115959 5 C s
134 2.886674 5 C s 163 2.887978 6 C s
196 -2.578525 7 C s 130 -1.910379 5 C s
159 -1.919501 6 C s 43 1.785379 2 C s
Vector 316 Occ=0.000000D+00 E= 4.514560D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.648105 4 Si s 14 -3.712378 1 C s
138 -2.258990 5 C s 167 -2.259994 6 C s
93 -2.239382 4 Si s 43 -1.856617 2 C s
72 1.593446 3 O s 73 1.562205 3 O px
244 1.387826 11 H s 254 1.392764 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879273D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822790 2 C s 109 -3.360740 4 Si s
14 -2.170122 1 C s 7 -1.495362 1 C px
36 -1.329123 2 C px 24 -1.237281 1 C dxx
53 1.201433 2 C dxx 6 -1.176527 1 C s
35 1.105830 2 C s 68 1.100791 3 O s
Vector 318 Occ=0.000000D+00 E= 5.031379D+00
MO Center= 1.2D+00, 1.0D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.782866 6 C dyz 162 -0.743996 6 C pz
132 -0.692929 5 C py 146 -0.665092 5 C dyz
190 0.550014 7 C py 263 -0.513544 13 H s
293 0.508804 16 H s 201 -0.482056 7 C dxy
268 0.471722 13 H pz 191 0.450947 7 C pz
Vector 319 Occ=0.000000D+00 E= 5.039185D+00
MO Center= -1.5D+00, -6.0D-01, 7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.918990 11 H s 253 -0.920196 12 H s
37 0.903069 2 C py 38 0.729338 2 C pz
247 0.664249 11 H py 223 0.655847 9 H s
233 -0.654910 10 H s 258 0.642442 12 H pz
8 0.628221 1 C py 244 -0.551730 11 H s
Vector 320 Occ=0.000000D+00 E= 5.041808D+00
MO Center= 1.4D+00, -2.3D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.767177 5 C px 160 -0.734869 6 C px
138 -0.699304 5 C s 286 0.679495 15 H px
306 -0.659350 17 H px 284 0.643376 15 H s
304 -0.618742 17 H s 167 0.612009 6 C s
283 -0.566746 15 H s 303 0.551069 17 H s
Vector 321 Occ=0.000000D+00 E= 5.044936D+00
MO Center= 1.5D+00, 7.7D-01, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.025071 7 C px 109 -1.017469 4 Si s
43 0.954968 2 C s 196 -0.916119 7 C s
346 0.830385 21 H px 167 0.802249 6 C s
14 -0.790948 1 C s 344 0.766899 21 H s
138 0.711017 5 C s 343 -0.698905 21 H s
Vector 322 Occ=0.000000D+00 E= 5.065872D+00
MO Center= 9.4D-01, 9.5D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.873485 7 C py 138 0.720460 5 C s
191 0.708125 7 C pz 201 -0.694084 7 C dxy
327 0.683426 19 H py 323 -0.668979 19 H s
333 0.658935 20 H s 338 0.646623 20 H pz
167 -0.633171 6 C s 202 -0.527146 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070004D+00
MO Center= 1.6D+00, 2.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.300361 4 Si s 196 -1.042708 7 C s
93 -0.915977 4 Si s 43 0.902131 2 C s
189 -0.790025 7 C px 14 -0.772824 1 C s
131 -0.719479 5 C px 160 -0.706377 6 C px
167 -0.697491 6 C s 192 0.690303 7 C s
Vector 324 Occ=0.000000D+00 E= 5.072604D+00
MO Center= 1.2D-01, -4.1D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.419149 4 Si s 14 -1.571340 1 C s
44 -1.290594 2 C px 112 1.222360 4 Si pz
111 -1.037412 4 Si py 167 -0.852255 6 C s
175 -0.793004 6 C dyz 138 -0.777736 5 C s
162 0.756308 6 C pz 132 -0.693417 5 C py
Vector 325 Occ=0.000000D+00 E= 5.086594D+00
MO Center= -1.8D+00, -5.7D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.056380 4 Si s 68 -1.232836 3 O s
213 0.967911 8 H s 9 -0.960321 1 C pz
44 -0.892254 2 C px 22 0.796434 1 C dyz
8 0.781397 1 C py 43 -0.754691 2 C s
20 0.705965 1 C dxz 214 -0.620531 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114797D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.926585 1 C py 9 0.748764 1 C pz
237 0.708032 10 H py 228 0.684398 9 H pz
223 0.627372 9 H s 233 -0.626363 10 H s
138 0.612097 5 C s 167 -0.603813 6 C s
244 0.596550 11 H s 254 -0.596134 12 H s
Vector 327 Occ=0.000000D+00 E= 5.144089D+00
MO Center= -9.3D-01, 4.3D-02, -7.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.394597 6 C s 138 -1.355017 5 C s
66 -1.260722 3 O py 70 1.094690 3 O py
67 -1.018318 3 O pz 62 0.968873 3 O py
245 0.945201 11 H s 255 -0.944117 12 H s
71 0.882552 3 O pz 45 0.850165 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326339D+00
MO Center= -9.6D-01, 3.5D-02, -6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.315197 4 Si s 69 2.648560 3 O px
68 2.614662 3 O s 103 1.770513 4 Si px
119 -1.453945 4 Si dxx 65 -1.422974 3 O px
73 -1.370667 3 O px 196 -1.220563 7 C s
43 -1.203442 2 C s 72 -1.025645 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708531D+00
MO Center= -1.0D+00, -6.1D-02, 4.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.225915 2 C s 93 3.110317 4 Si s
72 -2.394740 3 O s 109 1.626573 4 Si s
69 1.523851 3 O px 192 -1.453422 7 C s
65 -1.269565 3 O px 73 -1.111029 3 O px
67 1.038342 3 O pz 103 0.965745 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.989360D+00
MO Center= -8.5D-01, 7.0D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.656801 3 O s 93 1.632961 4 Si s
80 1.535155 3 O dyz 196 1.264238 7 C s
163 -1.043268 6 C s 134 -1.030106 5 C s
86 -0.995341 3 O dyz 78 -0.915513 3 O dxz
103 0.869866 4 Si px 43 -0.776789 2 C s
Vector 331 Occ=0.000000D+00 E= 7.015595D+00
MO Center= -8.5D-01, 7.3D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.406206 3 O dxy 78 1.140548 3 O dxz
83 -0.904180 3 O dxy 84 -0.732853 3 O dxz
104 0.619761 4 Si py 243 0.513630 11 H s
105 0.507750 4 Si pz 253 -0.506854 12 H s
54 0.438077 2 C dxy 81 0.422447 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.085035D+00
MO Center= -8.7D-01, 7.7D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.901640 3 O dyy 81 -0.886773 3 O dzz
77 0.649098 3 O dxy 85 -0.640224 3 O dyy
87 0.627561 3 O dzz 78 0.562645 3 O dxz
54 -0.519804 2 C dxy 83 -0.475404 3 O dxy
55 -0.430236 2 C dxz 84 -0.411612 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.380546D+00
MO Center= -8.6D-01, 9.3D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.854565 3 O s 109 -2.113750 4 Si s
103 1.323599 4 Si px 43 -1.130349 2 C s
78 1.121111 3 O dxz 84 -1.096378 3 O dxz
77 -0.967929 3 O dxy 83 0.942400 3 O dxy
92 -0.860759 4 Si s 64 -0.826143 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443769D+00
MO Center= -8.4D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.826834 3 O px 43 1.407866 2 C s
14 -1.309853 1 C s 103 1.204475 4 Si px
35 1.054736 2 C s 92 -1.036438 4 Si s
86 1.019245 3 O dyz 40 1.011198 2 C px
72 -1.010024 3 O s 80 -0.985046 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.725980D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.377919 4 Si s 192 -4.475654 7 C s
134 -4.023704 5 C s 163 -4.025393 6 C s
92 3.191838 4 Si s 188 -2.564232 7 C s
119 -2.377325 4 Si dxx 72 -2.314648 3 O s
122 -2.210896 4 Si dyy 124 -2.220655 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832521D+00
MO Center= -2.2D+00, -4.3D-01, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.119428 1 C s 6 5.564118 1 C s
39 3.432665 2 C s 18 -2.722055 1 C dxx
21 -2.712664 1 C dyy 23 -2.712507 1 C dzz
35 2.260329 2 C s 14 2.221848 1 C s
29 -2.183682 1 C dzz 27 -2.169932 1 C dyy
Vector 337 Occ=0.000000D+00 E= 8.842893D+00
MO Center= -1.2D+00, -2.5D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.484483 2 C s 10 -5.640894 1 C s
35 3.286237 2 C s 192 3.235771 7 C s
6 -2.914901 1 C s 188 2.640186 7 C s
163 -2.454004 6 C s 134 -2.368373 5 C s
56 -2.261045 2 C dyy 58 -2.232477 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857004D+00
MO Center= 1.5D+00, -2.8D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.241137 5 C s 163 -6.144333 6 C s
130 4.167715 5 C s 159 -4.121719 6 C s
142 -2.280666 5 C dxx 145 -2.285165 5 C dyy
147 -2.277750 5 C dzz 171 2.252379 6 C dxx
174 2.249241 6 C dyy 176 2.257709 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869173D+00
MO Center= 2.0D-02, 9.0D-02, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.547816 2 C s 192 -5.547615 7 C s
188 -3.312754 7 C s 163 3.286327 6 C s
35 3.223049 2 C s 134 3.182740 5 C s
109 -3.116240 4 Si s 56 -2.359661 2 C dyy
58 -2.336315 2 C dzz 53 -2.312248 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913284D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.267415 4 Si s 93 5.305041 4 Si s
92 3.586002 4 Si s 192 3.363822 7 C s
188 2.938585 7 C s 134 2.765951 5 C s
163 2.758053 6 C s 130 2.432505 5 C s
159 2.434435 6 C s 72 -2.223908 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156847D+01
MO Center= 7.9D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258314 4 Si py 98 1.105940 4 Si py
101 -1.016825 4 Si py 105 1.016693 4 Si pz
95 -0.929339 4 Si py 99 0.893478 4 Si pz
102 -0.821526 4 Si pz 167 -0.823816 6 C s
138 0.794685 5 C s 96 -0.750802 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161608D+01
MO Center= 7.8D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.549577 4 Si s 196 2.073659 7 C s
112 1.819149 4 Si pz 138 -1.757894 5 C s
167 -1.765500 6 C s 14 -1.660911 1 C s
111 -1.487240 4 Si py 105 -1.289087 4 Si pz
44 -1.093171 2 C px 99 -1.085476 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173802D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.240050 4 Si s 103 -1.706921 4 Si px
97 -1.411676 4 Si px 100 1.383969 4 Si px
10 -1.341227 1 C s 109 1.198701 4 Si s
94 1.164491 4 Si px 68 -1.064399 3 O s
73 -1.019076 3 O px 72 -0.830437 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792538D+01
MO Center= -8.8D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512863 3 O s 68 7.472515 3 O s
72 -4.363023 3 O s 43 3.480030 2 C s
76 -3.328857 3 O dxx 79 -3.324106 3 O dyy
81 -3.323992 3 O dzz 87 -2.913510 3 O dzz
82 -2.898829 3 O dxx 85 -2.913162 3 O dyy
Vector 345 Occ=0.000000D+00 E= 3.506666D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.218159 1 C s 6 4.405440 1 C s
39 4.070060 2 C s 109 -3.693196 4 Si s
134 -3.661631 5 C s 163 -3.639321 6 C s
2 -3.298520 1 C s 130 -2.238478 5 C s
159 -2.226952 6 C s 18 -2.035304 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518339D+01
MO Center= 9.5D-01, 1.1D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.166395 7 C s 188 4.736849 7 C s
109 4.582635 4 Si s 184 -4.182683 7 C s
211 -3.022296 7 C dzz 209 -2.971732 7 C dyy
206 -2.876592 7 C dxx 200 -2.548905 7 C dxx
203 -2.550221 7 C dyy 205 -2.551424 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526164D+01
MO Center= -2.4D-01, -4.1D-01, 4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.395842 6 C s 10 6.193660 1 C s
134 4.430070 5 C s 192 -3.739733 7 C s
6 3.240989 1 C s 14 2.850657 1 C s
159 2.848435 6 C s 2 -2.746160 1 C s
155 -2.655935 6 C s 196 -2.137579 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526589D+01
MO Center= 1.5D+00, -6.9D-02, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.051367 5 C s 163 -6.555249 6 C s
130 3.774490 5 C s 126 -3.482429 5 C s
159 -3.117025 6 C s 155 2.868372 6 C s
153 -2.625949 5 C dzz 148 -2.548315 5 C dxx
151 -2.495212 5 C dyy 180 2.160808 6 C dyy
Vector 349 Occ=0.000000D+00 E= 3.565555D+01
MO Center= -1.4D+00, -6.4D-01, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.153325 2 C s 31 -4.263597 2 C s
10 -4.053248 1 C s 35 3.953183 2 C s
53 -3.537706 2 C dxx 56 -3.511046 2 C dyy
58 -3.483460 2 C dzz 109 -3.144859 4 Si s
72 -2.747138 3 O s 50 -2.639661 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814059D+01
MO Center= -8.9D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.736092 3 O s 64 5.219830 3 O s
72 -4.927235 3 O s 60 -4.417476 3 O s
43 3.901488 2 C s 93 2.871993 4 Si s
59 2.729994 3 O s 85 -2.733423 3 O dyy
87 -2.737632 3 O dzz 82 -2.706260 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451860D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.284885 4 Si s 89 1.929112 4 Si s
90 -1.637246 4 Si s 88 -1.565715 4 Si s
109 1.113135 4 Si s 92 1.107249 4 Si s
72 -0.752705 3 O s 91 0.744405 4 Si s
119 -0.696439 4 Si dxx 122 -0.649238 4 Si dyy
center of mass
--------------
x = 0.03654423 y = 0.00304714 z = -0.00210105
moments of inertia (a.u.)
------------------
728.039208299607 -190.888620289071 215.753704121839
-190.888620289071 1466.308809750740 66.168697293387
215.753704121839 66.168697293387 1447.434143999766
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.158064 -1.275844 -1.275844 2.709752
1 0 1 0 -0.223667 0.356881 0.356881 -0.937429
1 0 0 1 0.281993 -0.499684 -0.499684 1.281362
2 2 0 0 -39.384371 -349.636980 -349.636980 659.889590
2 1 1 0 1.028961 -55.874084 -55.874084 112.777130
2 1 0 1 -1.249721 63.184011 63.184011 -127.617742
2 0 2 0 -40.077443 -134.744875 -134.744875 229.412306
2 0 1 1 -0.209827 19.516387 19.516387 -39.242601
2 0 0 2 -40.042010 -140.333508 -140.333508 240.625006
Line search:
step= 1.00 grad=-2.5D-06 hess= 1.0D-06 energy= -563.891568 mode=accept
new step= 1.00 predicted energy= -563.891568
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 -3.06795830 -0.55545756 0.60831920
2 C 6.0000 -1.57445145 -0.70490103 0.83211761
3 O 8.0000 -0.87356527 0.08208476 -0.12453888
4 Si 14.0000 0.78360249 0.20402527 -0.23186849
5 C 6.0000 1.49544796 0.89790144 1.36506408
6 C 6.0000 1.54448372 -1.48145070 -0.57612125
7 C 6.0000 1.08194146 1.37522939 -1.66015374
8 H 1.0000 -3.62293024 -1.15232058 1.33399333
9 H 1.0000 -3.33957981 -0.88790717 -0.39334140
10 H 1.0000 -3.36810464 0.48669010 0.71542320
11 H 1.0000 -1.28615004 -1.75731186 0.73747288
12 H 1.0000 -1.31478686 -0.38353665 1.84644995
13 H 1.0000 1.32809519 0.22949579 2.21136984
14 H 1.0000 1.04930059 1.86369826 1.60727282
15 H 1.0000 2.57387420 1.04291096 1.27440526
16 H 1.0000 1.37534097 -2.18130217 0.24400862
17 H 1.0000 2.62450398 -1.39574106 -0.71206861
18 H 1.0000 1.12900168 -1.92193856 -1.48375621
19 H 1.0000 0.61722825 2.34380827 -1.47164039
20 H 1.0000 0.66048322 0.97710578 -2.58401603
21 H 1.0000 2.14896973 1.53932139 -1.82039135
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.5409714080
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7097520697 -0.9374293832 1.2813616570
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 2040.6
Time prior to 1st pass: 2040.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915681566 -9.68D+02 4.14D-06 7.78D-07 2064.8
d= 0,ls=0.0,diis 2 -563.8915680119 1.45D-07 2.30D-06 2.41D-06 2089.2
Total DFT energy = -563.891568011925
One electron energy = -1575.407785203317
Coulomb energy = 669.050455486584
Exchange-Corr. energy = -62.075209703163
Nuclear repulsion energy = 404.540971407971
Numeric. integr. density = 65.999992940736
Total iterative time = 48.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609379D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911038D+01
MO Center= -8.7D-01, 8.2D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463121 3 O s
68 0.042966 3 O s 72 -0.029156 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022166D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453082 2 C s
39 0.088211 2 C s 109 -0.025631 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.015995D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453105 1 C s
10 0.067182 1 C s 6 0.031503 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014580D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453063 5 C s
134 0.070503 5 C s 130 0.027911 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014575D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453064 6 C s
163 0.070400 6 C s 159 0.027942 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014323D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453079 7 C s
192 0.069468 7 C s 188 0.028202 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263641D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566471 4 Si s 90 0.540477 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046416 4 Si s 109 0.026070 4 Si s
92 0.025087 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623357D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684578 4 Si px 94 0.401907 4 Si px
100 0.063978 4 Si px 98 0.050678 4 Si py
99 -0.043319 4 Si pz 95 0.029759 4 Si py
109 0.029659 4 Si s 96 -0.025441 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621185D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538329 4 Si pz 98 -0.423309 4 Si py
96 0.316154 4 Si pz 95 -0.248606 4 Si py
97 0.065441 4 Si px 102 0.049612 4 Si pz
101 -0.039020 4 Si py 94 0.038420 4 Si px
109 0.025840 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621092D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.539987 4 Si py 99 0.426197 4 Si pz
95 0.317089 4 Si py 96 0.250269 4 Si pz
101 0.049434 4 Si py 102 0.039010 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000263D+00
MO Center= -9.0D-01, -6.2D-02, 5.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505843 3 O s 68 0.381424 3 O s
60 -0.172703 3 O s 35 0.145470 2 C s
93 0.129169 4 Si s 59 -0.112086 3 O s
39 0.087001 2 C s 72 -0.077497 3 O s
31 -0.065031 2 C s 91 -0.057010 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.509076D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333234 1 C s 35 0.289253 2 C s
68 -0.143956 3 O s 64 -0.134302 3 O s
10 0.130283 1 C s 2 -0.124072 1 C s
93 -0.122271 4 Si s 31 -0.101118 2 C s
92 -0.087513 4 Si s 1 -0.083208 1 C s
Vector 14 Occ=2.000000D+00 E=-7.116384D-01
MO Center= 1.1D+00, 1.4D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.245008 5 C s 159 0.244583 6 C s
188 0.223833 7 C s 92 0.187093 4 Si s
91 -0.107793 4 Si s 134 0.106159 5 C s
163 0.106040 6 C s 6 0.102416 1 C s
192 0.095523 7 C s 126 -0.089289 5 C s
Vector 15 Occ=2.000000D+00 E=-6.815354D-01
MO Center= 1.6D+00, -2.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.326870 5 C s 159 -0.321243 6 C s
126 -0.117347 5 C s 155 0.115342 6 C s
134 0.113825 5 C s 163 -0.111967 6 C s
125 -0.078033 5 C s 283 0.077411 15 H s
154 0.076699 6 C s 273 0.077025 14 H s
Vector 16 Occ=2.000000D+00 E=-6.805591D-01
MO Center= 1.2D+00, 8.4D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378338 7 C s 159 -0.185555 6 C s
130 -0.175029 5 C s 184 -0.135968 7 C s
192 0.130260 7 C s 183 -0.090400 7 C s
343 0.090318 21 H s 323 0.088349 19 H s
333 0.088302 20 H s 322 0.076749 19 H s
Vector 17 Occ=2.000000D+00 E=-6.149036D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315650 2 C s 6 -0.274724 1 C s
68 -0.137528 3 O s 93 -0.133058 4 Si s
64 -0.112019 3 O s 31 -0.106538 2 C s
243 0.099373 11 H s 253 0.099359 12 H s
2 0.096437 1 C s 10 -0.089828 1 C s
Vector 18 Occ=2.000000D+00 E=-5.147698D-01
MO Center= -7.4D-01, -2.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242520 4 Si s 65 0.232539 3 O px
92 0.223148 4 Si s 69 0.218132 3 O px
109 0.168793 4 Si s 61 0.157991 3 O px
38 0.148669 2 C pz 91 -0.147402 4 Si s
37 -0.119934 2 C py 34 0.102540 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.713167D-01
MO Center= -1.7D+00, -5.9D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183184 2 C py 38 0.147862 2 C pz
243 -0.143007 11 H s 253 0.142998 12 H s
33 0.129686 2 C py 8 0.111792 1 C py
66 0.112245 3 O py 34 0.104680 2 C pz
242 -0.101916 11 H s 252 0.101907 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315349D-01
MO Center= 8.3D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292721 4 Si s 109 0.250078 4 Si s
91 -0.149256 4 Si s 161 0.140043 6 C py
133 -0.131973 5 C pz 103 0.119012 4 Si px
138 -0.107316 5 C s 165 0.107835 6 C py
167 -0.107350 6 C s 137 -0.101921 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231054D-01
MO Center= -5.2D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.174994 2 C px 7 -0.156240 1 C px
67 0.141730 3 O pz 71 0.121612 3 O pz
32 0.118594 2 C px 66 -0.113537 3 O py
40 0.110521 2 C px 3 -0.108304 1 C px
162 0.102258 6 C pz 132 -0.098368 5 C py
Vector 22 Occ=2.000000D+00 E=-4.107260D-01
MO Center= 9.8D-01, 6.4D-01, -7.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.157885 7 C py 333 -0.150587 20 H s
323 0.149049 19 H s 191 0.128730 7 C pz
186 0.113779 7 C py 332 -0.105249 20 H s
162 0.104158 6 C pz 322 0.104224 19 H s
194 0.099653 7 C py 263 -0.098409 13 H s
Vector 23 Occ=2.000000D+00 E=-4.060299D-01
MO Center= 8.6D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.145460 14 H s 313 0.144754 18 H s
162 -0.142263 6 C pz 132 0.137291 5 C py
131 -0.108211 5 C px 160 -0.104234 6 C px
158 -0.102510 6 C pz 272 0.102735 14 H s
312 0.102242 18 H s 128 0.099237 5 C py
Vector 24 Occ=2.000000D+00 E=-4.048457D-01
MO Center= -2.1D-01, -7.9D-02, 9.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.152511 8 H s 92 0.138803 4 Si s
189 -0.131365 7 C px 343 -0.124727 21 H s
7 0.112666 1 C px 212 -0.109605 8 H s
9 -0.105206 1 C pz 283 -0.101557 15 H s
303 -0.100905 17 H s 160 -0.098642 6 C px
Vector 25 Occ=2.000000D+00 E=-3.957786D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173538 6 C px 131 0.172321 5 C px
303 -0.165390 17 H s 283 0.163444 15 H s
156 -0.124170 6 C px 127 0.123321 5 C px
164 -0.117433 6 C px 302 -0.117426 17 H s
135 0.116774 5 C px 282 0.116048 15 H s
Vector 26 Occ=2.000000D+00 E=-3.874208D-01
MO Center= 7.2D-01, 5.7D-01, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.208187 7 C px 343 0.175632 21 H s
185 0.147849 7 C px 193 0.147088 7 C px
342 0.128982 21 H s 36 -0.119780 2 C px
7 0.095514 1 C px 40 -0.094667 2 C px
131 -0.087803 5 C px 283 -0.086069 15 H s
Vector 27 Occ=2.000000D+00 E=-3.837271D-01
MO Center= 1.2D+00, 3.3D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.158518 6 C pz 132 0.150290 5 C py
190 -0.139426 7 C py 333 0.131423 20 H s
323 -0.129794 19 H s 313 -0.121495 18 H s
273 0.120775 14 H s 166 0.119868 6 C pz
263 -0.114947 13 H s 293 0.114953 16 H s
Vector 28 Occ=2.000000D+00 E=-3.745768D-01
MO Center= -1.5D+00, -2.7D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.176382 8 H s 9 0.161637 1 C pz
8 -0.130988 1 C py 212 0.123747 8 H s
92 0.122969 4 Si s 65 -0.117168 3 O px
5 0.116249 1 C pz 69 -0.114487 3 O px
13 0.108861 1 C pz 233 -0.102146 10 H s
Vector 29 Occ=2.000000D+00 E=-3.691640D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174190 1 C py 223 -0.163876 9 H s
233 0.163582 10 H s 9 0.140916 1 C pz
4 0.124270 1 C py 222 -0.120332 9 H s
232 0.120125 10 H s 12 0.119503 1 C py
66 -0.116570 3 O py 70 -0.110912 3 O py
Vector 30 Occ=2.000000D+00 E=-3.185373D-01
MO Center= -3.0D-01, 2.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.217934 3 O px 65 0.197177 3 O px
191 -0.158072 7 C pz 7 0.144600 1 C px
61 0.134638 3 O px 72 -0.132160 3 O s
105 0.131531 4 Si pz 190 0.129200 7 C py
195 -0.125107 7 C pz 36 -0.120509 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159061D-01
MO Center= 3.8D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.162974 6 C py 104 0.150484 4 Si py
133 -0.145879 5 C pz 165 -0.129814 6 C py
105 0.121271 4 Si pz 66 0.120158 3 O py
70 0.119414 3 O py 137 -0.116395 5 C pz
157 -0.106980 6 C py 101 0.100173 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.901720D-01
MO Center= 2.1D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205085 2 C s 69 -0.173984 3 O px
65 -0.161580 3 O px 71 -0.151919 3 O pz
14 -0.150129 1 C s 67 -0.145636 3 O pz
191 -0.145917 7 C pz 195 -0.122427 7 C pz
190 0.119553 7 C py 70 0.118496 3 O py
Vector 33 Occ=2.000000D+00 E=-2.697406D-01
MO Center= -1.9D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252829 3 O py 66 0.251369 3 O py
67 0.202671 3 O pz 71 0.203682 3 O pz
62 0.173753 3 O py 63 0.140083 3 O pz
161 0.129446 6 C py 133 0.121701 5 C pz
120 -0.111410 4 Si dxy 165 0.107563 6 C py
Vector 34 Occ=0.000000D+00 E=-1.341847D-02
MO Center= 1.0D+00, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.040391 4 Si s 14 1.457234 1 C s
285 -1.078649 15 H s 305 -1.081918 17 H s
265 -0.938717 13 H s 295 -0.935142 16 H s
345 -0.910095 21 H s 110 0.817175 4 Si px
275 -0.791188 14 H s 315 -0.785555 18 H s
Vector 35 Occ=0.000000D+00 E= 3.102238D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.846385 1 C s 109 -3.953947 4 Si s
215 -1.409045 8 H s 345 1.366946 21 H s
110 -1.137978 4 Si px 285 1.110910 15 H s
305 1.116300 17 H s 196 -1.041040 7 C s
245 -0.920829 11 H s 255 -0.920724 12 H s
Vector 36 Occ=0.000000D+00 E= 9.304866D-03
MO Center= 6.7D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.861390 6 C s 138 2.820897 5 C s
275 -1.646896 14 H s 315 1.638346 18 H s
295 0.990857 16 H s 305 0.993162 17 H s
285 -0.984738 15 H s 265 -0.964055 13 H s
111 0.945910 4 Si py 245 0.791752 11 H s
Vector 37 Occ=0.000000D+00 E= 9.841504D-03
MO Center= -4.7D-01, 2.0D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.528874 1 C s 43 -2.287375 2 C s
196 2.170012 7 C s 325 -1.458188 19 H s
335 -1.459643 20 H s 265 1.284626 13 H s
295 1.257686 16 H s 138 -1.246657 5 C s
167 -1.157614 6 C s 225 -1.154914 9 H s
Vector 38 Occ=0.000000D+00 E= 2.698018D-02
MO Center= 8.0D-01, 1.4D-01, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.714189 1 C s 43 -4.603726 2 C s
109 4.434200 4 Si s 196 -4.125161 7 C s
285 -2.432536 15 H s 305 -2.420101 17 H s
245 1.251232 11 H s 255 1.256640 12 H s
325 1.195590 19 H s 335 1.189362 20 H s
Vector 39 Occ=0.000000D+00 E= 3.026635D-02
MO Center= 3.6D-02, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.811757 21 H s 215 2.308420 8 H s
112 2.205557 4 Si pz 109 2.172030 4 Si s
275 -2.081347 14 H s 315 -2.066574 18 H s
196 -1.794124 7 C s 111 -1.783634 4 Si py
14 -1.521543 1 C s 44 -1.451832 2 C px
Vector 40 Occ=0.000000D+00 E= 3.490428D-02
MO Center= -2.5D-01, -3.3D-01, 3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.650664 6 C s 138 3.587233 5 C s
245 -2.409622 11 H s 255 2.417312 12 H s
305 2.206683 17 H s 285 -2.193331 15 H s
225 -1.725128 9 H s 235 1.691116 10 H s
265 -1.286228 13 H s 295 1.264125 16 H s
Vector 41 Occ=0.000000D+00 E= 3.859996D-02
MO Center= 2.1D-01, 3.6D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.769228 19 H s 335 -2.766459 20 H s
138 2.471761 5 C s 167 -2.376753 6 C s
315 -1.906757 18 H s 275 1.859015 14 H s
255 -1.829492 12 H s 245 1.805373 11 H s
111 -1.744102 4 Si py 112 -1.432080 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.136765D-02
MO Center= 1.5D-02, -4.9D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.932642 1 C s 43 -6.814248 2 C s
44 2.771805 2 C px 265 -2.546383 13 H s
295 -2.485511 16 H s 109 -2.350540 4 Si s
275 2.204509 14 H s 315 2.177541 18 H s
245 1.829655 11 H s 255 1.804912 12 H s
Vector 43 Occ=0.000000D+00 E= 5.016275D-02
MO Center= -1.4D+00, -5.0D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.733617 4 Si s 43 -8.104295 2 C s
215 -3.643204 8 H s 14 3.610671 1 C s
196 -3.136276 7 C s 275 -2.382556 14 H s
315 -2.328478 18 H s 255 1.479643 12 H s
245 1.430733 11 H s 225 1.231603 9 H s
Vector 44 Occ=0.000000D+00 E= 5.923634D-02
MO Center= 4.9D-01, 5.4D-01, -6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.760001 4 Si s 43 -6.119087 2 C s
345 -4.251793 21 H s 14 3.598879 1 C s
167 -2.965266 6 C s 138 -2.939231 5 C s
112 2.180620 4 Si pz 295 -2.172085 16 H s
265 -2.117371 13 H s 215 2.062291 8 H s
Vector 45 Occ=0.000000D+00 E= 6.290235D-02
MO Center= 2.7D-01, -6.8D-02, 7.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.861560 17 H s 285 3.824200 15 H s
225 -2.369023 9 H s 235 2.356627 10 H s
275 -1.822173 14 H s 315 1.823016 18 H s
295 1.661104 16 H s 265 -1.643474 13 H s
168 1.375381 6 C px 139 -1.365819 5 C px
Vector 46 Occ=0.000000D+00 E= 7.115155D-02
MO Center= 1.6D-01, 6.1D-01, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.824594 20 H s 325 -3.787969 19 H s
315 -3.643059 18 H s 275 3.624404 14 H s
255 -2.173582 12 H s 245 2.154525 11 H s
138 -1.989067 5 C s 167 1.867420 6 C s
265 -1.715586 13 H s 295 1.699766 16 H s
Vector 47 Occ=0.000000D+00 E= 7.178801D-02
MO Center= 3.3D-01, -6.0D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.812582 4 Si s 43 2.649559 2 C s
72 -2.435013 3 O s 110 -1.875853 4 Si px
295 1.567834 16 H s 345 1.550192 21 H s
265 1.470331 13 H s 285 -1.448953 15 H s
305 -1.417608 17 H s 106 -1.406439 4 Si px
Vector 48 Occ=0.000000D+00 E= 7.343095D-02
MO Center= 1.7D+00, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.710605 4 Si s 138 -7.254214 5 C s
167 -7.155354 6 C s 110 5.897240 4 Si px
196 -4.113247 7 C s 285 -3.966535 15 H s
305 -3.922948 17 H s 14 -3.209599 1 C s
345 -2.136400 21 H s 169 -1.967047 6 C py
Vector 49 Occ=0.000000D+00 E= 7.636367D-02
MO Center= -4.6D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.738927 11 H s 255 -4.726599 12 H s
265 4.483397 13 H s 295 -4.383004 16 H s
225 -3.043581 9 H s 235 3.048452 10 H s
167 2.612073 6 C s 45 2.299798 2 C py
138 -2.191712 5 C s 46 1.801565 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.250588D-02
MO Center= -3.8D-01, -2.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.980783 4 Si s 110 4.716570 4 Si px
43 4.386719 2 C s 14 -3.597289 1 C s
345 -2.845619 21 H s 196 -2.623872 7 C s
46 -2.505799 2 C pz 138 -2.256246 5 C s
167 -2.191349 6 C s 45 2.013511 2 C py
Vector 51 Occ=0.000000D+00 E= 9.242755D-02
MO Center= 2.2D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.446664 4 Si pz 111 -10.041874 4 Si py
109 8.383478 4 Si s 14 -7.040761 1 C s
44 -3.978534 2 C px 167 -3.977923 6 C s
196 3.951703 7 C s 138 -3.926489 5 C s
335 3.919215 20 H s 325 3.895010 19 H s
Vector 52 Occ=0.000000D+00 E= 9.619752D-02
MO Center= 4.5D-01, -3.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.011993 2 C s 110 5.928267 4 Si px
109 3.668164 4 Si s 14 -3.578194 1 C s
345 -3.154637 21 H s 112 -2.952427 4 Si pz
315 -2.172056 18 H s 15 -2.093496 1 C px
111 1.975671 4 Si py 275 -1.852035 14 H s
Vector 53 Occ=0.000000D+00 E= 9.676369D-02
MO Center= -5.0D-02, 3.9D-02, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.970014 4 Si py 112 4.922918 4 Si pz
275 -3.232907 14 H s 315 3.045810 18 H s
295 2.096083 16 H s 265 -1.829053 13 H s
325 -1.812828 19 H s 335 1.812212 20 H s
225 1.089664 9 H s 235 -1.050840 10 H s
Vector 54 Occ=0.000000D+00 E= 1.008356D-01
MO Center= 7.9D-01, 4.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.779634 4 Si s 112 4.323939 4 Si pz
138 -4.138289 5 C s 167 -3.866915 6 C s
196 -3.629090 7 C s 110 3.065423 4 Si px
141 2.971592 5 C pz 265 -2.943011 13 H s
169 -2.924498 6 C py 43 -2.872929 2 C s
Vector 55 Occ=0.000000D+00 E= 1.031738D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.242979 6 C s 138 4.996609 5 C s
111 -2.994398 4 Si py 295 -2.546864 16 H s
169 -2.396575 6 C py 112 -2.365383 4 Si pz
285 -2.366654 15 H s 265 2.273443 13 H s
141 -2.208243 5 C pz 305 2.189485 17 H s
Vector 56 Occ=0.000000D+00 E= 1.123260D-01
MO Center= -5.1D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.532400 1 C s 109 11.904618 4 Si s
43 -7.636171 2 C s 15 3.064477 1 C px
44 2.951618 2 C px 245 -2.656817 11 H s
255 -2.582449 12 H s 112 2.233031 4 Si pz
315 -1.981986 18 H s 275 -1.964771 14 H s
Vector 57 Occ=0.000000D+00 E= 1.211230D-01
MO Center= -1.8D+00, -2.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.789171 4 Si s 14 -10.161725 1 C s
44 -8.462877 2 C px 43 8.318266 2 C s
15 -5.698957 1 C px 225 -2.901079 9 H s
235 -2.765923 10 H s 17 -2.669437 1 C pz
345 -2.399521 21 H s 265 -2.235430 13 H s
Vector 58 Occ=0.000000D+00 E= 1.238435D-01
MO Center= -7.4D-01, -4.6D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.980901 4 Si py 235 -3.594887 10 H s
225 3.417897 9 H s 16 3.350440 1 C py
112 3.323172 4 Si pz 305 2.914914 17 H s
285 -2.788755 15 H s 17 2.499383 1 C pz
45 -2.413866 2 C py 168 -2.263147 6 C px
Vector 59 Occ=0.000000D+00 E= 1.281098D-01
MO Center= 1.3D-01, -9.0D-02, 1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.222378 4 Si s 43 -11.438676 2 C s
110 4.581273 4 Si px 345 -4.257296 21 H s
285 -4.083321 15 H s 305 -4.047492 17 H s
167 -3.552746 6 C s 138 -3.492637 5 C s
255 3.374923 12 H s 245 3.338518 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357158D-01
MO Center= -9.1D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.463434 1 C s 196 -5.584841 7 C s
265 3.086998 13 H s 215 -3.064388 8 H s
295 3.050290 16 H s 245 2.885635 11 H s
255 2.898920 12 H s 110 2.405568 4 Si px
285 -2.409914 15 H s 305 -2.364144 17 H s
Vector 61 Occ=0.000000D+00 E= 1.413565D-01
MO Center= 4.7D-01, -5.7D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.121879 5 C s 167 -10.992420 6 C s
111 -5.419595 4 Si py 112 -4.605474 4 Si pz
295 2.953295 16 H s 245 2.902801 11 H s
255 -2.915670 12 H s 265 -2.908358 13 H s
335 -1.934854 20 H s 325 1.903814 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466891D-01
MO Center= -2.6D-01, 5.9D-01, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 6.408188 6 C s 138 -5.462932 5 C s
325 -5.007649 19 H s 335 4.993228 20 H s
112 4.828189 4 Si pz 275 -3.655015 14 H s
111 3.599925 4 Si py 235 -3.304357 10 H s
245 3.274898 11 H s 225 3.159572 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468241D-01
MO Center= -7.3D-01, -3.8D-01, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.337518 1 C s 44 9.366196 2 C px
43 -8.991329 2 C s 109 8.380364 4 Si s
138 -7.124881 5 C s 110 6.124849 4 Si px
167 -5.533114 6 C s 315 4.937927 18 H s
111 4.598047 4 Si py 215 -4.210726 8 H s
Vector 64 Occ=0.000000D+00 E= 1.483181D-01
MO Center= 1.1D+00, 5.1D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.840427 2 C s 196 -14.371391 7 C s
14 -10.645219 1 C s 112 -7.181452 4 Si pz
111 6.454452 4 Si py 167 5.241497 6 C s
110 5.102041 4 Si px 138 4.469224 5 C s
335 3.343941 20 H s 305 -2.980762 17 H s
Vector 65 Occ=0.000000D+00 E= 1.536247D-01
MO Center= -9.5D-01, 3.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.212211 1 C s 43 -9.913962 2 C s
109 6.450425 4 Si s 110 4.891693 4 Si px
44 4.131083 2 C px 15 4.017331 1 C px
215 4.018996 8 H s 167 -3.882024 6 C s
196 -3.869194 7 C s 138 -3.821181 5 C s
Vector 66 Occ=0.000000D+00 E= 1.581869D-01
MO Center= 7.7D-01, -5.0D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.740776 2 C s 14 -12.669591 1 C s
112 -8.290908 4 Si pz 111 8.187902 4 Si py
345 -6.104482 21 H s 109 5.751460 4 Si s
295 5.694164 16 H s 265 5.645403 13 H s
245 -5.194221 11 H s 110 4.976362 4 Si px
Vector 67 Occ=0.000000D+00 E= 1.585148D-01
MO Center= 8.5D-01, -1.1D-01, 5.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.649938 14 H s 315 6.461032 18 H s
255 6.358624 12 H s 112 6.085627 4 Si pz
245 -5.031227 11 H s 140 4.558127 5 C py
111 4.271869 4 Si py 170 3.830865 6 C pz
43 -3.360398 2 C s 305 3.239183 17 H s
Vector 68 Occ=0.000000D+00 E= 1.668780D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.042156 5 C s 167 -11.039477 6 C s
169 -4.938106 6 C py 141 -4.296276 5 C pz
45 -3.703735 2 C py 140 -3.623486 5 C py
315 -3.234773 18 H s 275 3.068489 14 H s
46 -2.986739 2 C pz 170 -2.776872 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.707484D-01
MO Center= -1.2D+00, -9.1D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.795717 2 C s 109 -17.356618 4 Si s
14 -13.652931 1 C s 196 12.003270 7 C s
345 4.997715 21 H s 197 -4.075337 7 C px
275 3.962092 14 H s 112 3.692942 4 Si pz
315 3.547942 18 H s 215 3.386712 8 H s
Vector 70 Occ=0.000000D+00 E= 1.721555D-01
MO Center= 9.2D-01, 4.0D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 39.163124 4 Si s 138 -13.215439 5 C s
14 -10.144864 1 C s 196 -9.390791 7 C s
112 8.741341 4 Si pz 167 -8.244461 6 C s
140 7.321578 5 C py 111 -6.962473 4 Si py
275 -5.305749 14 H s 305 -5.156535 17 H s
Vector 71 Occ=0.000000D+00 E= 1.724112D-01
MO Center= 9.0D-01, -4.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 41.611654 4 Si s 167 -13.579737 6 C s
196 -10.670410 7 C s 14 -9.507328 1 C s
138 -8.668881 5 C s 112 8.438495 4 Si pz
170 -7.262095 6 C pz 111 -6.929855 4 Si py
315 -5.477053 18 H s 285 -5.171368 15 H s
Vector 72 Occ=0.000000D+00 E= 1.814803D-01
MO Center= 1.1D+00, 7.3D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.597647 4 Si s 112 18.587933 4 Si pz
167 -15.836287 6 C s 138 -15.418286 5 C s
111 -15.332176 4 Si py 14 -13.045927 1 C s
196 11.024388 7 C s 44 -8.695469 2 C px
325 6.067523 19 H s 335 5.785372 20 H s
Vector 73 Occ=0.000000D+00 E= 1.836175D-01
MO Center= 5.0D-01, 2.7D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.760107 4 Si px 197 -4.918179 7 C px
106 -3.802108 4 Si px 139 -3.384253 5 C px
168 -3.361431 6 C px 44 -3.040417 2 C px
109 2.863617 4 Si s 15 2.696598 1 C px
72 -1.572715 3 O s 112 1.482669 4 Si pz
Vector 74 Occ=0.000000D+00 E= 1.844869D-01
MO Center= 3.4D-01, -2.5D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.814153 17 H s 285 6.595259 15 H s
265 -4.383402 13 H s 168 4.182152 6 C px
139 -4.023633 5 C px 245 -3.801202 11 H s
295 3.797878 16 H s 255 3.614646 12 H s
45 -3.584680 2 C py 138 -3.435684 5 C s
Vector 75 Occ=0.000000D+00 E= 1.870323D-01
MO Center= 2.9D-01, -5.2D-02, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 76.007752 4 Si s 138 -24.558883 5 C s
167 -24.486573 6 C s 43 -17.318330 2 C s
112 11.006126 4 Si pz 111 -8.920121 4 Si py
169 -8.256217 6 C py 141 7.735814 5 C pz
196 -6.247399 7 C s 295 -5.976108 16 H s
Vector 76 Occ=0.000000D+00 E= 1.921061D-01
MO Center= -2.2D-01, 5.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.866469 5 C s 167 -7.491293 6 C s
335 -5.617981 20 H s 325 5.372647 19 H s
245 2.935519 11 H s 255 -2.799828 12 H s
315 2.755824 18 H s 198 -2.708287 7 C py
275 -2.689821 14 H s 45 2.598210 2 C py
Vector 77 Occ=0.000000D+00 E= 1.973760D-01
MO Center= 7.0D-01, -6.5D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.313529 16 H s 265 6.132796 13 H s
111 -4.608491 4 Si py 245 4.590754 11 H s
255 -4.562800 12 H s 138 -3.683418 5 C s
112 -3.309927 4 Si pz 167 2.986175 6 C s
45 2.645934 2 C py 170 2.587735 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.034445D-01
MO Center= -1.0D-01, -1.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.149687 1 C s 109 -28.042369 4 Si s
112 -20.636030 4 Si pz 43 -19.598409 2 C s
167 18.510849 6 C s 138 18.067914 5 C s
111 16.808484 4 Si py 44 15.798416 2 C px
196 -14.132450 7 C s 15 7.469292 1 C px
Vector 79 Occ=0.000000D+00 E= 2.092667D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.508544 11 H s 255 -5.480137 12 H s
45 4.047043 2 C py 225 -3.647907 9 H s
235 3.662922 10 H s 46 3.271361 2 C pz
295 -2.741482 16 H s 265 2.714246 13 H s
16 -2.069624 1 C py 111 -1.892882 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144676D-01
MO Center= 1.3D-01, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.442849 4 Si pz 109 23.938925 4 Si s
196 23.775657 7 C s 111 -23.428906 4 Si py
167 -14.521976 6 C s 44 -14.310571 2 C px
138 -14.356904 5 C s 14 -13.644839 1 C s
43 -9.518711 2 C s 265 -6.657244 13 H s
Vector 81 Occ=0.000000D+00 E= 2.255029D-01
MO Center= 5.4D-01, -4.0D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.842397 4 Si py 274 -2.779222 14 H s
314 2.758181 18 H s 275 -2.594594 14 H s
225 2.560511 9 H s 235 -2.554782 10 H s
315 2.551585 18 H s 112 2.378350 4 Si pz
140 2.369500 5 C py 139 -2.286645 5 C px
Vector 82 Occ=0.000000D+00 E= 2.388105D-01
MO Center= -1.8D-01, -1.7D-03, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.577342 4 Si s 14 -25.448617 1 C s
43 23.250917 2 C s 15 -8.399158 1 C px
44 -8.085924 2 C px 196 -7.657104 7 C s
110 6.462954 4 Si px 72 -5.944480 3 O s
345 -4.849724 21 H s 112 -4.782322 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.434145D-01
MO Center= -1.0D+00, -5.0D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.203408 2 C s 14 -12.026824 1 C s
109 -9.123175 4 Si s 112 -7.759824 4 Si pz
111 7.323038 4 Si py 196 -6.408441 7 C s
167 5.544527 6 C s 138 4.969983 5 C s
110 4.434240 4 Si px 44 3.583030 2 C px
Vector 84 Occ=0.000000D+00 E= 2.451892D-01
MO Center= 1.6D-01, -2.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 54.624355 4 Si s 43 -26.740708 2 C s
14 22.409401 1 C s 167 -13.301237 6 C s
138 -12.964294 5 C s 196 -8.197920 7 C s
110 7.693530 4 Si px 44 7.240004 2 C px
15 6.338135 1 C px 169 -5.714556 6 C py
Vector 85 Occ=0.000000D+00 E= 2.468002D-01
MO Center= -2.4D-01, 4.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.204891 4 Si py 112 10.728584 4 Si pz
138 -6.278457 5 C s 45 -5.098967 2 C py
167 4.722597 6 C s 275 -4.552716 14 H s
315 4.341466 18 H s 141 4.089714 5 C pz
46 -4.059451 2 C pz 325 -3.827981 19 H s
Vector 86 Occ=0.000000D+00 E= 2.724483D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 44.097347 4 Si s 14 -17.678792 1 C s
44 -15.476474 2 C px 167 -10.549273 6 C s
138 -10.442751 5 C s 112 5.413564 4 Si pz
72 5.212339 3 O s 15 -4.961342 1 C px
110 -4.424546 4 Si px 111 -4.400553 4 Si py
Vector 87 Occ=0.000000D+00 E= 2.947801D-01
MO Center= -2.3D+00, -3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.855345 1 C s 43 -21.466117 2 C s
109 16.117615 4 Si s 10 7.406715 1 C s
167 -7.044775 6 C s 138 -6.879082 5 C s
196 6.327119 7 C s 112 5.860363 4 Si pz
111 -4.730688 4 Si py 214 -4.387864 8 H s
Vector 88 Occ=0.000000D+00 E= 3.041043D-01
MO Center= -6.3D-01, -8.1D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.574326 2 C s 109 -15.423066 4 Si s
14 -14.166931 1 C s 39 9.801620 2 C s
196 7.564049 7 C s 72 -4.152298 3 O s
75 -3.334999 3 O pz 245 -3.317707 11 H s
255 -3.321717 12 H s 244 -3.266399 11 H s
Vector 89 Occ=0.000000D+00 E= 3.141936D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.953175 5 C s 167 -26.732519 6 C s
169 -7.793050 6 C py 141 -7.113012 5 C pz
111 -5.573104 4 Si py 284 -4.614512 15 H s
112 -4.581159 4 Si pz 304 4.557832 17 H s
107 -4.272621 4 Si py 140 -3.987104 5 C py
Vector 90 Occ=0.000000D+00 E= 3.208259D-01
MO Center= 2.1D-01, 8.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.821166 4 Si s 196 -14.717694 7 C s
14 -12.522282 1 C s 44 -8.603700 2 C px
72 -5.221897 3 O s 167 -4.048127 6 C s
93 3.688050 4 Si s 112 3.536385 4 Si pz
324 3.460657 19 H s 111 -3.383078 4 Si py
Vector 91 Occ=0.000000D+00 E= 3.289397D-01
MO Center= -2.6D-01, 1.9D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.171880 5 C s 245 -2.956991 11 H s
255 2.844613 12 H s 45 -2.819992 2 C py
74 2.793652 3 O py 108 -2.670420 4 Si pz
107 -2.526495 4 Si py 75 2.232210 3 O pz
112 -2.165633 4 Si pz 46 -2.129899 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.325606D-01
MO Center= 1.1D+00, 6.7D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.509247 7 C s 138 -25.049720 5 C s
167 -25.096291 6 C s 14 -22.206728 1 C s
112 19.088143 4 Si pz 109 17.975805 4 Si s
111 -15.641326 4 Si py 44 -10.718243 2 C px
199 9.747550 7 C pz 198 -7.785314 7 C py
Vector 93 Occ=0.000000D+00 E= 3.515803D-01
MO Center= -5.9D-01, 4.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.967239 2 C s 196 -15.903337 7 C s
14 7.314288 1 C s 112 -7.038177 4 Si pz
109 -6.877373 4 Si s 111 5.686687 4 Si py
44 5.041025 2 C px 73 3.855626 3 O px
192 -3.813653 7 C s 110 3.504855 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.591186D-01
MO Center= 4.1D-01, -1.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.245301 5 C s 167 13.144815 6 C s
93 -9.639721 4 Si s 14 -9.566404 1 C s
109 -9.434415 4 Si s 196 7.086442 7 C s
44 -4.470847 2 C px 43 4.350253 2 C s
274 -3.761507 14 H s 192 3.740745 7 C s
Vector 95 Occ=0.000000D+00 E= 3.647155D-01
MO Center= 7.4D-01, 3.3D-03, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.760164 6 C s 138 13.313637 5 C s
111 -3.806688 4 Si py 112 -3.093459 4 Si pz
325 3.038603 19 H s 335 -3.049422 20 H s
107 2.805066 4 Si py 265 -2.696896 13 H s
294 2.699278 16 H s 295 2.703429 16 H s
Vector 96 Occ=0.000000D+00 E= 3.751544D-01
MO Center= 9.4D-01, -1.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.778247 4 Si s 138 -19.125464 5 C s
167 -18.751708 6 C s 43 -15.101125 2 C s
14 -11.077124 1 C s 112 10.653304 4 Si pz
72 8.854324 3 O s 111 -8.670197 4 Si py
44 -8.335542 2 C px 106 7.224295 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.853006D-01
MO Center= -1.3D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.414300 2 C s 109 -13.147089 4 Si s
72 -6.351373 3 O s 14 -4.841445 1 C s
196 3.514160 7 C s 108 -3.301025 4 Si pz
112 -3.011206 4 Si pz 106 2.842295 4 Si px
107 2.831240 4 Si py 111 2.609616 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.968933D-01
MO Center= 1.2D-02, -4.7D-02, 5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.614762 5 C s 167 -7.228160 6 C s
107 -3.827590 4 Si py 45 -3.502877 2 C py
108 -3.176008 4 Si pz 111 -2.971493 4 Si py
46 -2.819277 2 C pz 169 -2.628427 6 C py
112 -2.548172 4 Si pz 74 2.439804 3 O py
Vector 99 Occ=0.000000D+00 E= 4.068137D-01
MO Center= -9.0D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.764092 7 C s 138 13.417768 5 C s
167 13.472914 6 C s 109 -8.909389 4 Si s
112 -5.579633 4 Si pz 73 -5.480410 3 O px
110 -4.751532 4 Si px 111 4.520670 4 Si py
43 -3.608835 2 C s 344 3.398504 21 H s
Vector 100 Occ=0.000000D+00 E= 4.315750D-01
MO Center= -6.3D-01, -3.4D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.846609 2 C s 14 20.116121 1 C s
93 -14.094945 4 Si s 72 10.113140 3 O s
110 -7.805817 4 Si px 109 -7.070873 4 Si s
196 6.715374 7 C s 10 6.025421 1 C s
106 5.701154 4 Si px 44 4.984879 2 C px
Vector 101 Occ=0.000000D+00 E= 4.406409D-01
MO Center= 9.4D-01, 1.8D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 21.702037 4 Si s 109 18.586783 4 Si s
72 -10.565523 3 O s 43 -9.253959 2 C s
14 8.583087 1 C s 110 7.533019 4 Si px
106 -6.880085 4 Si px 73 -6.128923 3 O px
138 -4.459334 5 C s 167 -4.470027 6 C s
Vector 102 Occ=0.000000D+00 E= 4.465439D-01
MO Center= -1.4D+00, -2.9D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.245996 6 C s 138 6.050726 5 C s
134 -4.691905 5 C s 163 4.611351 6 C s
107 2.719657 4 Si py 295 2.658041 16 H s
111 -2.612504 4 Si py 265 -2.613348 13 H s
255 2.514305 12 H s 245 -2.484294 11 H s
Vector 103 Occ=0.000000D+00 E= 4.514320D-01
MO Center= -1.1D+00, 9.7D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.665135 7 C s 43 -12.786178 2 C s
109 12.136059 4 Si s 112 9.853462 4 Si pz
167 -8.353337 6 C s 138 -8.238555 5 C s
111 -8.180187 4 Si py 39 -6.662238 2 C s
72 6.405954 3 O s 14 5.451958 1 C s
Vector 104 Occ=0.000000D+00 E= 4.663684D-01
MO Center= 1.3D-01, 7.5D-02, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.584236 4 Si py 134 4.340470 5 C s
163 -4.289946 6 C s 112 3.950312 4 Si pz
245 -3.648745 11 H s 255 3.641697 12 H s
45 -3.380439 2 C py 138 -3.077331 5 C s
167 2.927848 6 C s 46 -2.682911 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.027936D-01
MO Center= -3.9D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.829384 4 Si py 112 2.683885 4 Si pz
325 -1.914166 19 H s 335 1.889898 20 H s
305 1.800321 17 H s 285 -1.737921 15 H s
244 -1.719077 11 H s 254 1.721145 12 H s
168 -1.666014 6 C px 139 1.639239 5 C px
Vector 106 Occ=0.000000D+00 E= 5.057252D-01
MO Center= 1.4D+00, 2.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.276755 1 C s 109 -9.208894 4 Si s
196 -8.766134 7 C s 43 -8.301946 2 C s
138 7.413558 5 C s 167 7.295274 6 C s
112 -6.066754 4 Si pz 44 5.837802 2 C px
111 5.140825 4 Si py 108 -3.071582 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.136178D-01
MO Center= 4.6D-01, 3.4D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.240040 2 C s 10 -3.650846 1 C s
109 2.785637 4 Si s 197 2.633183 7 C px
43 2.573210 2 C s 335 2.521161 20 H s
315 -2.298906 18 H s 72 -2.264571 3 O s
14 -2.189718 1 C s 139 -2.136133 5 C px
Vector 108 Occ=0.000000D+00 E= 5.145119D-01
MO Center= 1.4D+00, 1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.153522 6 C pz 140 3.089434 5 C py
198 -2.747131 7 C py 295 -2.478949 16 H s
324 2.389012 19 H s 167 -2.310841 6 C s
265 2.265964 13 H s 274 -2.262523 14 H s
325 2.266048 19 H s 294 -2.146231 16 H s
Vector 109 Occ=0.000000D+00 E= 5.161798D-01
MO Center= 2.4D-01, -3.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.132772 4 Si s 10 10.975943 1 C s
192 -8.325811 7 C s 72 -7.794921 3 O s
138 6.964068 5 C s 167 6.727054 6 C s
39 -5.409659 2 C s 196 -4.771062 7 C s
14 4.722051 1 C s 163 -4.000249 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234063D-01
MO Center= 7.6D-01, 4.4D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.555955 4 Si s 14 -10.089421 1 C s
112 9.910823 4 Si pz 111 -9.260234 4 Si py
138 -7.755216 5 C s 163 6.134931 6 C s
93 -5.176045 4 Si s 44 -4.668415 2 C px
134 4.665665 5 C s 107 4.428280 4 Si py
Vector 111 Occ=0.000000D+00 E= 5.235665D-01
MO Center= 1.1D+00, -1.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.194697 6 C s 138 -7.094870 5 C s
112 -5.325235 4 Si pz 108 5.198803 4 Si pz
134 -4.406097 5 C s 107 4.216025 4 Si py
109 -3.766714 4 Si s 14 3.081738 1 C s
265 2.878416 13 H s 275 2.869797 14 H s
Vector 112 Occ=0.000000D+00 E= 5.332269D-01
MO Center= 3.8D-01, -2.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.751619 6 C s 134 7.639840 5 C s
138 4.056380 5 C s 167 -3.932601 6 C s
305 3.873217 17 H s 285 -3.775095 15 H s
107 -3.021456 4 Si py 111 2.737614 4 Si py
168 -2.746301 6 C px 139 2.687025 5 C px
Vector 113 Occ=0.000000D+00 E= 5.398795D-01
MO Center= -1.4D+00, -1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.019505 1 C s 43 -13.057758 2 C s
109 -12.032613 4 Si s 10 6.736057 1 C s
44 6.694487 2 C px 72 5.667564 3 O s
112 -4.803711 4 Si pz 93 -4.341256 4 Si s
111 3.884629 4 Si py 134 -3.454691 5 C s
Vector 114 Occ=0.000000D+00 E= 5.464043D-01
MO Center= 3.5D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.842014 6 C s 138 3.608214 5 C s
111 -2.599276 4 Si py 314 -2.336749 18 H s
134 -2.314553 5 C s 274 2.322331 14 H s
163 2.310017 6 C s 45 1.915807 2 C py
325 1.867075 19 H s 169 -1.840727 6 C py
Vector 115 Occ=0.000000D+00 E= 5.534709D-01
MO Center= -1.2D+00, -4.4D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.362463 4 Si s 14 -8.667851 1 C s
39 -7.344269 2 C s 192 -6.975558 7 C s
112 6.858302 4 Si pz 93 5.859064 4 Si s
111 -5.490631 4 Si py 196 5.504593 7 C s
138 -4.916993 5 C s 44 -4.767757 2 C px
Vector 116 Occ=0.000000D+00 E= 5.619902D-01
MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.153464 4 Si s 192 -9.201560 7 C s
10 6.974594 1 C s 39 -6.621480 2 C s
14 -3.690626 1 C s 163 -3.336982 6 C s
134 -3.262866 5 C s 112 3.088983 4 Si pz
188 2.904658 7 C s 167 -2.618025 6 C s
Vector 117 Occ=0.000000D+00 E= 5.666751D-01
MO Center= 7.2D-01, 8.6D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.862269 4 Si s 167 -9.010601 6 C s
138 -8.910188 5 C s 93 7.130764 4 Si s
39 -6.484274 2 C s 14 -6.309739 1 C s
192 6.191078 7 C s 44 -4.581205 2 C px
15 -2.906851 1 C px 73 -2.892688 3 O px
Vector 118 Occ=0.000000D+00 E= 5.704174D-01
MO Center= -7.3D-01, -5.1D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.961884 4 Si s 196 -9.610695 7 C s
192 7.515014 7 C s 134 7.188840 5 C s
93 -7.057056 4 Si s 163 6.187626 6 C s
112 -5.409156 4 Si pz 14 5.129126 1 C s
111 5.037157 4 Si py 39 -4.332089 2 C s
Vector 119 Occ=0.000000D+00 E= 5.712911D-01
MO Center= 1.7D-01, 9.0D-03, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.235276 4 Si s 163 4.240071 6 C s
315 -3.189658 18 H s 275 2.955359 14 H s
112 -2.641125 4 Si pz 255 -2.359678 12 H s
325 -2.368529 19 H s 198 2.282974 7 C py
46 1.925115 2 C pz 45 1.804825 2 C py
Vector 120 Occ=0.000000D+00 E= 5.728376D-01
MO Center= -4.0D-01, -2.3D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.333806 16 H s 235 -2.310107 10 H s
265 -2.316212 13 H s 225 2.294476 9 H s
109 1.636958 4 Si s 12 -1.570952 1 C py
170 -1.526680 6 C pz 166 1.493286 6 C pz
136 1.404367 5 C py 315 -1.399705 18 H s
Vector 121 Occ=0.000000D+00 E= 5.821163D-01
MO Center= -9.0D-01, -3.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.016021 4 Si s 163 6.474957 6 C s
138 -5.837344 5 C s 111 -5.722822 4 Si py
93 -5.667091 4 Si s 192 5.003067 7 C s
10 3.556613 1 C s 43 -3.280545 2 C s
295 -3.064699 16 H s 169 -2.817730 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828162D-01
MO Center= -1.2D-01, 2.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.201616 4 Si s 93 -11.814209 4 Si s
192 10.325678 7 C s 134 9.819743 5 C s
167 -9.290954 6 C s 112 7.749112 4 Si pz
138 -7.669782 5 C s 163 7.487143 6 C s
10 7.027175 1 C s 43 -6.700096 2 C s
Vector 123 Occ=0.000000D+00 E= 5.874807D-01
MO Center= -1.3D-01, -4.0D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.075997 1 C s 43 -9.606025 2 C s
163 7.581826 6 C s 134 7.451018 5 C s
196 -6.906883 7 C s 44 6.268497 2 C px
10 5.097786 1 C s 93 -3.627291 4 Si s
192 -3.519809 7 C s 109 3.360189 4 Si s
Vector 124 Occ=0.000000D+00 E= 5.939036D-01
MO Center= 4.5D-01, -1.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.446083 6 C s 138 5.222914 5 C s
163 -3.624921 6 C s 134 3.595426 5 C s
244 2.715173 11 H s 304 2.709394 17 H s
254 -2.678936 12 H s 284 -2.594683 15 H s
295 2.507915 16 H s 265 -2.468251 13 H s
Vector 125 Occ=0.000000D+00 E= 6.030479D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.224627 2 C s 14 14.537688 1 C s
109 11.313434 4 Si s 196 -9.277052 7 C s
134 8.623094 5 C s 163 8.500897 6 C s
93 -8.409299 4 Si s 44 7.545322 2 C px
110 4.222337 4 Si px 112 -3.917228 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.161042D-01
MO Center= 7.2D-01, -4.1D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.602303 5 C s 163 -8.698589 6 C s
138 7.554798 5 C s 167 -6.960238 6 C s
304 3.386931 17 H s 284 -3.367834 15 H s
107 -3.265850 4 Si py 130 -2.914336 5 C s
108 -2.817589 4 Si pz 159 2.629386 6 C s
Vector 127 Occ=0.000000D+00 E= 6.179309D-01
MO Center= 4.6D-01, 3.3D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.256809 2 C s 163 -6.936686 6 C s
192 6.807901 7 C s 14 -6.351241 1 C s
196 5.954924 7 C s 39 5.708979 2 C s
134 -5.287407 5 C s 167 -5.246862 6 C s
138 -3.893091 5 C s 109 -3.834690 4 Si s
Vector 128 Occ=0.000000D+00 E= 6.267418D-01
MO Center= -6.0D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.013851 4 Si s 93 -11.937615 4 Si s
196 -10.824940 7 C s 72 7.538895 3 O s
39 -4.531736 2 C s 43 -4.022706 2 C s
163 3.721043 6 C s 73 3.626566 3 O px
134 3.607498 5 C s 199 -3.075650 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.506507D-01
MO Center= -1.9D-01, -4.1D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.172652 4 Si s 43 -24.182583 2 C s
167 -20.213132 6 C s 39 -19.062942 2 C s
72 14.438179 3 O s 138 -14.369303 5 C s
93 -12.633883 4 Si s 192 10.294259 7 C s
112 9.961790 4 Si pz 14 9.856933 1 C s
Vector 130 Occ=0.000000D+00 E= 6.514980D-01
MO Center= 4.1D-01, 1.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.603603 5 C s 109 -8.683167 4 Si s
167 -7.529204 6 C s 163 -7.011745 6 C s
134 6.651457 5 C s 43 5.224936 2 C s
39 4.376864 2 C s 274 -3.945500 14 H s
141 -3.678988 5 C pz 93 3.606235 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.572130D-01
MO Center= -4.5D-01, -9.2D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.122836 2 C s 196 -12.784227 7 C s
93 -12.352979 4 Si s 109 -10.165826 4 Si s
39 10.053540 2 C s 10 9.606716 1 C s
138 7.665935 5 C s 112 -6.562103 4 Si pz
167 6.384386 6 C s 73 6.110668 3 O px
Vector 132 Occ=0.000000D+00 E= 6.705843D-01
MO Center= -8.2D-01, -1.5D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.688706 4 Si s 14 -8.891942 1 C s
138 -5.573173 5 C s 167 -5.508168 6 C s
196 -3.575438 7 C s 93 -3.036066 4 Si s
224 2.409789 9 H s 234 2.412957 10 H s
108 -2.211940 4 Si pz 163 2.131496 6 C s
Vector 133 Occ=0.000000D+00 E= 6.858493D-01
MO Center= 9.2D-01, 1.0D-01, -8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.315722 5 C s 167 -8.735293 6 C s
134 3.475607 5 C s 163 -3.478154 6 C s
264 -2.854996 13 H s 141 -2.833899 5 C pz
169 -2.842587 6 C py 294 2.745138 16 H s
111 -2.138917 4 Si py 335 -2.148545 20 H s
Vector 134 Occ=0.000000D+00 E= 7.041083D-01
MO Center= 8.2D-01, 3.8D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.770718 4 Si s 14 -14.934380 1 C s
196 10.436740 7 C s 138 -10.248583 5 C s
167 -10.275496 6 C s 112 8.454258 4 Si pz
44 -8.271000 2 C px 111 -6.857828 4 Si py
108 4.946487 4 Si pz 10 -4.535070 1 C s
Vector 135 Occ=0.000000D+00 E= 7.057409D-01
MO Center= 1.2D+00, -5.6D-03, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.336677 6 C s 107 -2.269082 4 Si py
108 -2.189422 4 Si pz 111 2.187511 4 Si py
138 -1.671114 5 C s 164 1.583109 6 C px
135 -1.527213 5 C px 109 -1.498151 4 Si s
112 1.298161 4 Si pz 166 1.091173 6 C pz
Vector 136 Occ=0.000000D+00 E= 7.144175D-01
MO Center= 9.6D-01, 2.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.402900 4 Si s 196 -14.783577 7 C s
138 -11.790765 5 C s 167 -11.683784 6 C s
43 5.352212 2 C s 334 3.922623 20 H s
324 3.878704 19 H s 93 -3.760062 4 Si s
110 3.531821 4 Si px 274 3.537650 14 H s
Vector 137 Occ=0.000000D+00 E= 7.333604D-01
MO Center= -1.6D+00, -4.2D-01, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.425920 2 C s 39 -17.283981 2 C s
14 -16.153429 1 C s 10 11.689056 1 C s
109 -5.160991 4 Si s 72 4.480742 3 O s
196 4.376861 7 C s 35 4.171570 2 C s
15 -3.835902 1 C px 40 3.733041 2 C px
Vector 138 Occ=0.000000D+00 E= 7.487606D-01
MO Center= -1.1D-02, 2.4D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.721497 2 C s 109 -10.015950 4 Si s
196 -9.996987 7 C s 14 -8.132421 1 C s
112 -8.103485 4 Si pz 111 6.707387 4 Si py
138 6.634561 5 C s 167 6.599221 6 C s
192 4.071725 7 C s 110 3.594162 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.656679D-01
MO Center= 5.4D-01, -3.0D-01, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.409117 6 C s 138 9.270800 5 C s
163 4.869107 6 C s 134 -4.822502 5 C s
284 -2.046377 15 H s 304 2.040995 17 H s
159 -1.905951 6 C s 130 1.894780 5 C s
314 1.633167 18 H s 274 -1.593435 14 H s
Vector 140 Occ=0.000000D+00 E= 7.759921D-01
MO Center= 6.8D-01, 2.5D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.315771 7 C s 72 -12.073269 3 O s
93 11.371473 4 Si s 109 -9.390655 4 Si s
10 -8.671302 1 C s 39 7.761669 2 C s
106 -6.311492 4 Si px 138 -5.559875 5 C s
110 5.032762 4 Si px 43 4.940855 2 C s
Vector 141 Occ=0.000000D+00 E= 7.775948D-01
MO Center= 7.0D-01, -2.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.366666 6 C s 138 7.830362 5 C s
111 -3.592230 4 Si py 112 -2.750543 4 Si pz
107 1.705191 4 Si py 314 1.670048 18 H s
274 -1.522844 14 H s 294 1.499656 16 H s
304 1.465614 17 H s 264 -1.436956 13 H s
Vector 142 Occ=0.000000D+00 E= 8.152557D-01
MO Center= -4.4D-01, 9.4D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.020477 4 Si s 167 10.966512 6 C s
196 -10.189163 7 C s 14 9.938932 1 C s
138 9.845571 5 C s 73 -9.671140 3 O px
72 -8.296867 3 O s 109 -8.057601 4 Si s
10 -7.475858 1 C s 43 -7.318272 2 C s
Vector 143 Occ=0.000000D+00 E= 8.207748D-01
MO Center= -1.2D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.020832 5 C s 167 -7.556385 6 C s
112 -2.342223 4 Si pz 264 -2.145198 13 H s
111 -2.133328 4 Si py 294 1.957578 16 H s
284 -1.681379 15 H s 304 1.629691 17 H s
141 -1.512900 5 C pz 169 -1.413055 6 C py
Vector 144 Occ=0.000000D+00 E= 8.564864D-01
MO Center= 5.0D-01, 4.2D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.278966 2 C s 43 14.511899 2 C s
72 -11.407212 3 O s 14 -10.325189 1 C s
35 -6.179440 2 C s 10 -5.342436 1 C s
75 -4.771595 3 O pz 74 4.007496 3 O py
53 -3.334295 2 C dxx 56 -3.157856 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.589104D-01
MO Center= -1.1D+00, 2.0D-02, 6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.782286 2 C s 107 2.404877 4 Si py
43 2.078281 2 C s 108 1.892792 4 Si pz
138 -1.859750 5 C s 167 1.610143 6 C s
14 -1.477503 1 C s 72 -1.428472 3 O s
163 1.001497 6 C s 75 -0.996193 3 O pz
Vector 146 Occ=0.000000D+00 E= 8.671877D-01
MO Center= 6.9D-01, 8.4D-02, 5.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.783585 6 C s 196 -3.987251 7 C s
138 3.921624 5 C s 10 -3.566201 1 C s
43 -3.319035 2 C s 112 -3.273153 4 Si pz
39 2.952031 2 C s 111 2.955567 4 Si py
108 2.483564 4 Si pz 109 -2.450934 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.697903D-01
MO Center= 6.3D-01, 9.3D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.713573 5 C s 112 -1.619065 4 Si pz
196 -1.366887 7 C s 108 1.044234 4 Si pz
39 1.022436 2 C s 109 -0.942532 4 Si s
10 -0.925717 1 C s 274 -0.672708 14 H s
141 -0.661400 5 C pz 329 0.635346 19 H px
Vector 148 Occ=0.000000D+00 E= 8.962285D-01
MO Center= 8.9D-01, -1.9D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.433384 5 C s 167 -2.284608 6 C s
111 -1.404896 4 Si py 112 -1.407806 4 Si pz
244 0.907849 11 H s 45 0.885133 2 C py
245 0.778994 11 H s 254 -0.737621 12 H s
141 -0.707779 5 C pz 335 -0.705457 20 H s
Vector 149 Occ=0.000000D+00 E= 9.003135D-01
MO Center= 4.1D-01, 9.6D-02, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.453249 2 C s 72 -4.415768 3 O s
14 -3.339197 1 C s 106 -3.203979 4 Si px
196 -3.136678 7 C s 109 2.801982 4 Si s
112 -1.947889 4 Si pz 75 -1.937290 3 O pz
111 1.885724 4 Si py 110 1.843466 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.238169D-01
MO Center= -5.4D-01, 5.0D-02, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.996371 4 Si py 108 3.383657 4 Si pz
134 -2.614917 5 C s 163 2.551253 6 C s
74 -1.606846 3 O py 45 1.417284 2 C py
75 -1.341048 3 O pz 138 -1.300470 5 C s
194 -1.256178 7 C py 167 1.246094 6 C s
Vector 151 Occ=0.000000D+00 E= 9.387240D-01
MO Center= 5.9D-01, -2.8D-01, 3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.752192 2 C s 109 -9.789157 4 Si s
72 -9.730126 3 O s 93 7.821693 4 Si s
196 -6.622707 7 C s 138 5.602118 5 C s
167 5.624224 6 C s 192 -4.323107 7 C s
108 -3.913963 4 Si pz 44 3.693167 2 C px
Vector 152 Occ=0.000000D+00 E= 9.552571D-01
MO Center= -1.4D+00, -4.3D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.346847 2 C s 43 5.049587 2 C s
93 4.885095 4 Si s 109 4.814612 4 Si s
138 -4.536964 5 C s 14 -4.420084 1 C s
167 -4.425561 6 C s 72 -3.666412 3 O s
10 -3.402765 1 C s 73 3.273092 3 O px
Vector 153 Occ=0.000000D+00 E= 1.024059D+00
MO Center= -8.2D-01, -6.1D-02, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.634852 4 Si s 43 -10.249044 2 C s
93 6.558567 4 Si s 72 4.900712 3 O s
39 -4.744477 2 C s 167 -3.967901 6 C s
138 -3.934184 5 C s 196 -3.729538 7 C s
68 -3.443669 3 O s 44 -2.720636 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028561D+00
MO Center= -1.6D+00, -4.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.700725 5 C s 163 -2.610878 6 C s
45 1.535040 2 C py 167 1.516528 6 C s
138 -1.400459 5 C s 223 1.379940 9 H s
233 -1.373942 10 H s 46 1.229152 2 C pz
12 1.101414 1 C py 243 -1.080144 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047850D+00
MO Center= -8.7D-01, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.151449 6 C s 134 4.038655 5 C s
41 -3.000705 2 C py 107 -2.880935 4 Si py
42 -2.405438 2 C pz 108 -2.232364 4 Si pz
254 1.558343 12 H s 244 -1.531956 11 H s
74 1.435650 3 O py 159 1.280440 6 C s
Vector 156 Occ=0.000000D+00 E= 1.057886D+00
MO Center= 2.7D-01, -6.3D-03, 9.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.650252 2 C s 192 -5.434130 7 C s
72 -5.383841 3 O s 43 4.079140 2 C s
109 -3.594606 4 Si s 134 3.331021 5 C s
163 3.320299 6 C s 108 -2.985725 4 Si pz
107 2.367675 4 Si py 106 -1.971052 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078181D+00
MO Center= 5.4D-01, -7.9D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.160096 5 C s 167 -3.012047 6 C s
163 -2.654361 6 C s 107 -2.631953 4 Si py
134 2.481436 5 C s 108 -2.173836 4 Si pz
273 -1.384562 14 H s 313 1.358992 18 H s
12 -1.332275 1 C py 140 -1.337652 5 C py
Vector 158 Occ=0.000000D+00 E= 1.088284D+00
MO Center= -1.0D+00, -7.7D-02, 9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.210560 4 Si s 93 4.752696 4 Si s
39 4.717442 2 C s 68 -3.586019 3 O s
196 -3.563517 7 C s 192 3.359001 7 C s
108 3.135858 4 Si pz 110 2.739112 4 Si px
107 -2.563563 4 Si py 75 -2.036287 3 O pz
Vector 159 Occ=0.000000D+00 E= 1.099911D+00
MO Center= 7.0D-01, 1.5D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.881787 6 C pz 136 1.850494 5 C py
167 1.849640 6 C s 138 -1.702277 5 C s
194 -1.682924 7 C py 323 1.666534 19 H s
333 -1.621160 20 H s 325 -1.603262 19 H s
335 1.587075 20 H s 198 1.555666 7 C py
Vector 160 Occ=0.000000D+00 E= 1.103287D+00
MO Center= -2.4D-01, -2.0D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.051522 4 Si s 93 5.942738 4 Si s
196 -3.878008 7 C s 72 3.215892 3 O s
167 -3.050462 6 C s 138 -3.006046 5 C s
106 2.756156 4 Si px 122 -2.360497 4 Si dyy
124 -2.286120 4 Si dzz 119 -2.093892 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.105608D+00
MO Center= 6.7D-01, -1.5D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.685350 1 C s 43 -7.368724 2 C s
109 6.042524 4 Si s 68 -3.531282 3 O s
44 2.975351 2 C px 72 2.575157 3 O s
138 -2.448412 5 C s 167 -2.252942 6 C s
15 2.168735 1 C px 108 -2.164551 4 Si pz
Vector 162 Occ=0.000000D+00 E= 1.113110D+00
MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.778123 4 Si s 72 -5.063043 3 O s
110 4.439325 4 Si px 93 4.049822 4 Si s
196 -3.798353 7 C s 39 3.625139 2 C s
106 -2.888170 4 Si px 43 2.702419 2 C s
10 -2.509363 1 C s 134 2.040848 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119356D+00
MO Center= 1.2D+00, 6.5D-01, -7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.957083 5 C s 163 -1.943360 6 C s
194 -1.535989 7 C py 195 -1.268543 7 C pz
130 -0.944019 5 C s 159 0.940336 6 C s
111 -0.828592 4 Si py 153 -0.802352 5 C dzz
182 0.784823 6 C dzz 180 0.766790 6 C dyy
Vector 164 Occ=0.000000D+00 E= 1.134676D+00
MO Center= 3.9D-02, 1.7D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.521209 4 Si s 93 6.362560 4 Si s
72 -3.461244 3 O s 106 -3.474185 4 Si px
138 -2.827894 5 C s 167 -2.768936 6 C s
134 2.735520 5 C s 163 2.660848 6 C s
110 2.586026 4 Si px 43 -2.298481 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142196D+00
MO Center= -3.7D-01, -3.2D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.793486 5 C px 164 -1.797463 6 C px
12 -1.618041 1 C py 45 -1.544513 2 C py
13 -1.345459 1 C pz 46 -1.256653 2 C pz
305 -1.258181 17 H s 285 1.210542 15 H s
168 1.137116 6 C px 139 -1.101418 5 C px
Vector 166 Occ=0.000000D+00 E= 1.149277D+00
MO Center= -1.0D-01, -2.1D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.161700 2 C s 72 -7.241563 3 O s
109 -5.943620 4 Si s 43 5.275812 2 C s
192 -4.591649 7 C s 167 4.000759 6 C s
35 -3.932431 2 C s 138 3.939235 5 C s
196 -3.875900 7 C s 40 3.330162 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162410D+00
MO Center= -1.4D+00, -5.1D-01, 5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.407009 1 C py 13 1.939004 1 C pz
138 1.910896 5 C s 167 -1.847346 6 C s
104 1.334758 4 Si py 223 1.261210 9 H s
233 -1.263717 10 H s 54 1.218034 2 C dxy
107 -1.120937 4 Si py 105 1.113956 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.164953D+00
MO Center= 1.1D+00, 3.3D-01, -3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.716843 5 C s 163 -1.509711 6 C s
138 1.315928 5 C s 324 1.172082 19 H s
334 -1.165224 20 H s 167 -1.138877 6 C s
107 -1.097125 4 Si py 41 0.999060 2 C py
108 -0.996521 4 Si pz 137 -0.982853 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.168815D+00
MO Center= 7.1D-03, 1.4D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.481314 4 Si s 109 4.072383 4 Si s
43 3.245744 2 C s 68 3.247338 3 O s
10 2.896176 1 C s 72 -2.354525 3 O s
39 -1.945849 2 C s 112 -1.791005 4 Si pz
92 -1.651157 4 Si s 122 -1.500133 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.177911D+00
MO Center= -3.7D-01, -7.1D-03, 1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.484237 4 Si s 109 13.185397 4 Si s
72 -11.571172 3 O s 14 -10.996095 1 C s
43 6.566176 2 C s 68 5.908681 3 O s
73 -5.783313 3 O px 44 -4.878040 2 C px
106 -4.502095 4 Si px 92 -4.017079 4 Si s
Vector 171 Occ=0.000000D+00 E= 1.190153D+00
MO Center= 8.8D-01, -2.9D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.381191 5 C s 163 -5.335493 6 C s
111 2.897124 4 Si py 165 -2.625433 6 C py
137 -2.602679 5 C pz 112 2.442744 4 Si pz
104 -2.187451 4 Si py 105 -1.861288 4 Si pz
107 -1.707473 4 Si py 141 1.633590 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200697D+00
MO Center= 2.9D-01, 2.1D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.559315 2 C s 72 -8.468992 3 O s
93 7.310877 4 Si s 14 4.131262 1 C s
196 -3.985318 7 C s 112 -3.838587 4 Si pz
43 3.437641 2 C s 111 3.152886 4 Si py
35 -2.675099 2 C s 44 2.629333 2 C px
Vector 173 Occ=0.000000D+00 E= 1.210926D+00
MO Center= 8.6D-01, -2.4D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.782118 6 C s 138 -2.425739 5 C s
314 -1.274085 18 H s 274 1.251309 14 H s
168 -1.180765 6 C px 45 1.140337 2 C py
139 1.068672 5 C px 178 -1.061924 6 C dxy
163 -1.029864 6 C s 150 -0.997137 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.214283D+00
MO Center= 8.2D-01, 7.8D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.813379 4 Si s 72 -6.830981 3 O s
106 -4.549681 4 Si px 73 -3.830774 3 O px
109 3.367278 4 Si s 110 2.766459 4 Si px
112 -2.427028 4 Si pz 192 2.295283 7 C s
111 2.205815 4 Si py 124 -2.026159 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229408D+00
MO Center= 2.2D-01, -1.5D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.306352 5 C s 163 -3.276061 6 C s
107 -2.359012 4 Si py 108 -1.736579 4 Si pz
164 -1.183377 6 C px 177 1.154677 6 C dxx
148 -1.136310 5 C dxx 120 -1.059575 4 Si dxy
135 1.059368 5 C px 74 1.007520 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237405D+00
MO Center= 7.1D-01, -1.8D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.308639 4 Si s 93 5.291782 4 Si s
14 -5.247325 1 C s 72 -5.209097 3 O s
39 5.165764 2 C s 43 4.495429 2 C s
10 -3.024643 1 C s 112 2.533452 4 Si pz
138 -2.341889 5 C s 167 -2.299940 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248608D+00
MO Center= -1.3D+00, -4.6D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.186133 1 C s 10 7.391398 1 C s
43 -7.339564 2 C s 68 6.721278 3 O s
39 -5.098766 2 C s 192 3.517049 7 C s
11 2.582602 1 C px 109 2.443824 4 Si s
44 2.244274 2 C px 42 2.096397 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265655D+00
MO Center= -2.8D-01, -5.1D-02, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.099265 4 Si py 134 2.675060 5 C s
163 -2.548864 6 C s 112 2.364809 4 Si pz
275 -1.258639 14 H s 315 1.240552 18 H s
70 1.212884 3 O py 107 -1.199708 4 Si py
108 -1.171421 4 Si pz 71 1.064437 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.267213D+00
MO Center= -3.5D-01, 2.1D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.605852 2 C s 14 -8.567241 1 C s
39 4.869327 2 C s 44 -4.186067 2 C px
138 -3.226005 5 C s 167 -3.239147 6 C s
72 -2.700311 3 O s 196 2.645448 7 C s
73 2.501795 3 O px 15 -2.141678 1 C px
Vector 180 Occ=0.000000D+00 E= 1.294858D+00
MO Center= -2.7D-01, -1.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.128932 2 C s 196 -6.453204 7 C s
10 -5.388350 1 C s 39 5.334339 2 C s
72 -5.082825 3 O s 109 -4.634829 4 Si s
14 -4.254305 1 C s 134 3.223310 5 C s
163 3.027734 6 C s 11 -2.733602 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304946D+00
MO Center= -1.9D-01, -3.4D-01, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.491159 6 C s 134 6.413071 5 C s
104 -3.659496 4 Si py 165 -3.668513 6 C py
137 -3.412042 5 C pz 105 -3.088020 4 Si pz
255 2.874811 12 H s 245 -2.820040 11 H s
111 2.382495 4 Si py 265 -2.363707 13 H s
Vector 182 Occ=0.000000D+00 E= 1.316488D+00
MO Center= 9.5D-01, 7.2D-01, -8.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.814391 7 C s 163 -7.354527 6 C s
134 -7.033239 5 C s 112 -5.338605 4 Si pz
72 5.252307 3 O s 195 5.020729 7 C pz
105 4.974184 4 Si pz 111 4.400532 4 Si py
123 4.253033 4 Si dyz 104 -4.159561 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335681D+00
MO Center= -2.3D-02, -1.8D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.574670 5 C s 163 -4.352578 6 C s
165 -2.132864 6 C py 104 -2.086303 4 Si py
137 -2.059928 5 C pz 105 -1.765738 4 Si pz
178 1.503736 6 C dxy 150 1.467400 5 C dxz
130 -1.285128 5 C s 159 1.226363 6 C s
Vector 184 Occ=0.000000D+00 E= 1.348976D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.647962 4 Si s 10 -6.330616 1 C s
109 4.780956 4 Si s 14 -4.615090 1 C s
167 -4.149880 6 C s 138 -4.084119 5 C s
11 -3.979316 1 C px 72 -3.084721 3 O s
73 -3.042421 3 O px 43 2.989077 2 C s
Vector 185 Occ=0.000000D+00 E= 1.367017D+00
MO Center= -1.1D+00, -1.3D-01, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.991967 1 C s 109 6.604753 4 Si s
93 5.240347 4 Si s 39 -5.104759 2 C s
14 -4.230160 1 C s 40 4.166480 2 C px
192 -3.956788 7 C s 138 -3.239686 5 C s
44 -2.519847 2 C px 167 -2.476126 6 C s
Vector 186 Occ=0.000000D+00 E= 1.369163D+00
MO Center= 1.0D+00, -7.1D-02, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.903230 6 C s 134 4.556248 5 C s
167 -3.239679 6 C s 138 2.582779 5 C s
107 -2.165620 4 Si py 108 -1.980890 4 Si pz
137 -1.924363 5 C pz 165 -1.536978 6 C py
179 1.523834 6 C dxz 149 1.395163 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398358D+00
MO Center= -4.6D-02, -1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.354986 4 Si s 39 8.460634 2 C s
72 -8.346728 3 O s 163 -4.707940 6 C s
134 -4.516026 5 C s 192 -3.302652 7 C s
40 -3.221301 2 C px 68 3.153868 3 O s
119 -3.098514 4 Si dxx 24 -2.826689 1 C dxx
Vector 188 Occ=0.000000D+00 E= 1.401763D+00
MO Center= -3.8D-01, -1.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.890577 5 C s 167 -3.719026 6 C s
134 2.570274 5 C s 163 -2.463112 6 C s
244 1.790744 11 H s 254 -1.773934 12 H s
136 -1.710184 5 C py 166 -1.514298 6 C pz
207 1.450804 7 C dxy 107 -1.247935 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407961D+00
MO Center= 3.2D-01, 2.3D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.452702 4 Si s 109 -8.792486 4 Si s
192 -8.191493 7 C s 72 -6.469928 3 O s
10 5.499335 1 C s 167 4.471993 6 C s
138 4.058700 5 C s 196 -3.124298 7 C s
43 3.053447 2 C s 134 -3.022712 5 C s
Vector 190 Occ=0.000000D+00 E= 1.413714D+00
MO Center= -2.1D-01, 2.7D-02, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.532319 4 Si s 10 -8.634308 1 C s
134 -5.147589 5 C s 163 -5.078407 6 C s
6 4.777870 1 C s 72 -4.436773 3 O s
192 -4.033823 7 C s 39 -3.792213 2 C s
29 3.384443 1 C dzz 14 -3.350965 1 C s
Vector 191 Occ=0.000000D+00 E= 1.419660D+00
MO Center= 3.1D-01, 3.2D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.011513 5 C s 167 -4.839717 6 C s
163 -4.035747 6 C s 134 3.882576 5 C s
107 -3.048374 4 Si py 108 -2.545958 4 Si pz
136 -1.850744 5 C py 333 -1.849298 20 H s
207 1.804135 7 C dxy 323 1.800627 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434478D+00
MO Center= 1.1D+00, -2.6D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.352923 4 Si s 138 -4.856179 5 C s
167 -4.589474 6 C s 43 -4.035135 2 C s
196 3.742566 7 C s 112 2.809098 4 Si pz
314 2.312653 18 H s 274 2.285387 14 H s
111 -2.242684 4 Si py 166 2.244425 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.437773D+00
MO Center= 2.2D-01, 5.6D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.045046 5 C s 163 -3.516441 6 C s
167 -2.054954 6 C s 138 2.037704 5 C s
130 -1.524712 5 C s 151 -1.509965 5 C dyy
207 -1.482896 7 C dxy 136 -1.453328 5 C py
182 1.423514 6 C dzz 159 1.381097 6 C s
Vector 194 Occ=0.000000D+00 E= 1.438615D+00
MO Center= 5.0D-02, 2.2D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.679665 7 C s 93 -3.016164 4 Si s
196 2.915726 7 C s 163 2.801614 6 C s
193 -2.290199 7 C px 10 2.255262 1 C s
106 -1.997688 4 Si px 103 1.897087 4 Si px
134 1.881038 5 C s 72 -1.810079 3 O s
Vector 195 Occ=0.000000D+00 E= 1.449190D+00
MO Center= 6.2D-01, 2.3D-01, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.028346 7 C py 323 -1.995133 19 H s
167 1.984276 6 C s 293 1.984127 16 H s
333 1.928382 20 H s 263 -1.904263 13 H s
163 1.886731 6 C s 138 -1.874969 5 C s
134 -1.840041 5 C s 324 -1.751580 19 H s
Vector 196 Occ=0.000000D+00 E= 1.451248D+00
MO Center= 9.1D-01, -1.5D-02, 6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.514459 4 Si s 39 -4.239426 2 C s
43 3.426179 2 C s 196 2.936720 7 C s
72 -2.567489 3 O s 134 -2.275444 5 C s
193 2.271707 7 C px 163 -2.250063 6 C s
192 2.061734 7 C s 344 -1.990081 21 H s
Vector 197 Occ=0.000000D+00 E= 1.463286D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.208479 9 H s 233 -3.218300 10 H s
12 1.993857 1 C py 41 1.885679 2 C py
243 1.864248 11 H s 253 -1.863625 12 H s
27 1.797584 1 C dyy 29 -1.805289 1 C dzz
134 -1.756228 5 C s 240 1.699001 10 H py
Vector 198 Occ=0.000000D+00 E= 1.465325D+00
MO Center= 1.2D+00, -1.7D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.718786 6 C px 135 2.665929 5 C px
303 2.389169 17 H s 283 -2.345067 15 H s
304 1.727953 17 H s 284 -1.691211 15 H s
313 -1.660176 18 H s 273 1.629931 14 H s
285 1.492541 15 H s 305 -1.467860 17 H s
Vector 199 Occ=0.000000D+00 E= 1.467916D+00
MO Center= -1.8D+00, -5.5D-01, 7.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.751454 1 C s 43 -4.859581 2 C s
39 -4.586753 2 C s 192 3.528830 7 C s
6 -2.900488 1 C s 27 -2.825619 1 C dyy
29 -2.573319 1 C dzz 138 2.349119 5 C s
167 2.258365 6 C s 214 -2.173306 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481275D+00
MO Center= 1.8D-02, -2.1D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313263 2 C py 243 2.295743 11 H s
253 -2.258884 12 H s 104 1.952809 4 Si py
42 1.874192 2 C pz 244 1.755165 11 H s
254 -1.657946 12 H s 105 1.563250 4 Si pz
177 1.447316 6 C dxx 137 1.402459 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.487371D+00
MO Center= -1.0D+00, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.947414 2 C s 134 3.976563 5 C s
163 3.810475 6 C s 196 -3.405136 7 C s
40 3.217419 2 C px 39 -2.950860 2 C s
109 2.597325 4 Si s 130 -1.957029 5 C s
57 -1.882712 2 C dyz 159 -1.851090 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514917D+00
MO Center= -1.1D+00, -4.9D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.335208 4 Si s 39 -10.876249 2 C s
43 -9.814008 2 C s 93 5.995039 4 Si s
192 -4.896291 7 C s 167 -3.333641 6 C s
138 -3.120103 5 C s 112 3.087344 4 Si pz
254 3.027135 12 H s 244 2.933463 11 H s
Vector 203 Occ=0.000000D+00 E= 1.517747D+00
MO Center= 7.0D-01, -1.2D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.769553 6 C s 134 11.339827 5 C s
159 3.471623 6 C s 130 -3.388000 5 C s
177 3.144254 6 C dxx 148 -2.998407 5 C dxx
182 2.794682 6 C dzz 151 -2.722608 5 C dyy
104 -2.515218 4 Si py 180 2.220651 6 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525014D+00
MO Center= 4.3D-01, 2.0D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.473532 4 Si s 72 -11.449669 3 O s
43 6.515991 2 C s 192 -5.962197 7 C s
14 -5.056949 1 C s 106 -5.049832 4 Si px
39 3.933997 2 C s 73 -3.480765 3 O px
6 -3.088524 1 C s 109 3.056338 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545637D+00
MO Center= 2.8D-01, -6.8D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.677217 2 C s 109 -8.212254 4 Si s
134 -7.330247 5 C s 163 -6.929128 6 C s
10 6.576654 1 C s 93 4.303321 4 Si s
112 -4.308201 4 Si pz 14 -3.475628 1 C s
111 3.478855 4 Si py 6 -2.888193 1 C s
Vector 206 Occ=0.000000D+00 E= 1.563271D+00
MO Center= -1.1D+00, -2.6D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.594905 4 Si s 39 -16.128285 2 C s
192 12.410719 7 C s 43 -12.292031 2 C s
93 -12.005070 4 Si s 72 9.917600 3 O s
14 9.643951 1 C s 10 9.144128 1 C s
167 -9.143414 6 C s 138 -9.050846 5 C s
Vector 207 Occ=0.000000D+00 E= 1.584244D+00
MO Center= 2.7D-01, 5.0D-01, -7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.470025 7 C s 109 15.051197 4 Si s
188 -5.974294 7 C s 93 -5.374405 4 Si s
209 -4.764903 7 C dyy 206 -4.662393 7 C dxx
138 -4.616800 5 C s 211 -4.579287 7 C dzz
167 -4.120077 6 C s 43 -3.616932 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585291D+00
MO Center= -5.0D-01, -1.0D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.462944 5 C s 163 -2.841656 6 C s
167 -2.538793 6 C s 253 -2.395351 12 H s
243 2.381639 11 H s 25 2.039399 1 C dxy
54 1.908559 2 C dxy 26 1.896375 1 C dxz
192 1.836211 7 C s 109 1.718662 4 Si s
Vector 209 Occ=0.000000D+00 E= 1.596855D+00
MO Center= 4.2D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.654621 4 Si s 93 -16.682372 4 Si s
134 13.973263 5 C s 163 13.912384 6 C s
72 6.237415 3 O s 10 5.759089 1 C s
130 -5.543287 5 C s 159 -5.509621 6 C s
138 -5.121360 5 C s 167 -5.112462 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616733D+00
MO Center= -1.8D+00, -3.0D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.373434 4 Si s 39 -6.802470 2 C s
43 -6.461380 2 C s 10 -6.052746 1 C s
14 -5.573894 1 C s 163 -3.902034 6 C s
134 -3.845517 5 C s 196 -3.860898 7 C s
254 3.420375 12 H s 72 3.391739 3 O s
Vector 211 Occ=0.000000D+00 E= 1.624764D+00
MO Center= 3.4D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.860630 7 C s 39 -10.615255 2 C s
163 -7.600364 6 C s 134 -7.541278 5 C s
93 6.672345 4 Si s 112 6.532356 4 Si pz
138 -6.030645 5 C s 167 -6.059289 6 C s
111 -5.355226 4 Si py 14 -4.940472 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633367D+00
MO Center= 9.6D-01, -2.7D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.258850 5 C s 167 -9.048213 6 C s
134 4.678564 5 C s 163 -4.581361 6 C s
284 -2.741919 15 H s 304 2.719217 17 H s
264 -2.701195 13 H s 294 2.655747 16 H s
274 -2.517300 14 H s 314 2.474712 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657584D+00
MO Center= 1.1D-01, -4.2D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.095787 2 C s 109 13.715068 4 Si s
167 -8.985113 6 C s 138 -8.801581 5 C s
35 -7.923897 2 C s 10 -7.391529 1 C s
56 -5.420458 2 C dyy 93 -5.425721 4 Si s
58 -5.170299 2 C dzz 53 -4.690617 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681214D+00
MO Center= -1.7D-01, -4.3D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.712353 2 C s 93 12.576312 4 Si s
72 -7.731959 3 O s 10 -7.469450 1 C s
138 7.253673 5 C s 167 6.581519 6 C s
134 -5.958046 5 C s 196 -5.881225 7 C s
35 -5.610942 2 C s 163 -5.181851 6 C s
Vector 215 Occ=0.000000D+00 E= 1.684400D+00
MO Center= 1.0D+00, -1.2D-01, 7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.020911 6 C s 134 7.425979 5 C s
167 6.999717 6 C s 159 6.683033 6 C s
130 -6.219414 5 C s 138 -6.077019 5 C s
182 4.266743 6 C dzz 177 4.221941 6 C dxx
180 4.085039 6 C dyy 153 -4.029090 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688814D+00
MO Center= 3.8D-01, 4.6D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.479984 4 Si s 39 10.854207 2 C s
72 -10.408337 3 O s 196 10.280018 7 C s
35 -5.136957 2 C s 10 -5.058084 1 C s
14 -4.801869 1 C s 188 4.732980 7 C s
56 -3.280264 2 C dyy 58 -3.157362 2 C dzz
Vector 217 Occ=0.000000D+00 E= 1.729426D+00
MO Center= 3.6D-01, 8.4D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.995433 4 Si s 39 -7.366915 2 C s
68 5.744869 3 O s 192 5.263375 7 C s
72 -4.994523 3 O s 106 -4.837316 4 Si px
73 -3.976335 3 O px 103 3.888483 4 Si px
188 -3.473906 7 C s 138 2.947527 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763292D+00
MO Center= -3.4D-01, 4.0D-02, -5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.263947 1 C s 192 -6.292772 7 C s
39 5.804371 2 C s 93 5.759270 4 Si s
10 -5.317373 1 C s 43 -5.168297 2 C s
72 -4.616095 3 O s 109 -4.625928 4 Si s
44 4.472443 2 C px 188 3.521401 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890176D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.634100 4 Si s 68 -8.099133 3 O s
39 7.645354 2 C s 103 -6.578745 4 Si px
72 -5.732961 3 O s 69 -3.837051 3 O px
10 -3.736299 1 C s 119 2.907785 4 Si dxx
192 -2.583445 7 C s 188 2.569087 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897414D+00
MO Center= -5.9D-02, 1.9D-03, -3.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.169782 5 C s 163 -5.087630 6 C s
130 -2.264008 5 C s 159 2.209543 6 C s
148 -1.849512 5 C dxx 177 1.850098 6 C dxx
151 -1.638679 5 C dyy 182 1.634602 6 C dzz
153 -1.602400 5 C dzz 180 1.509619 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973511D+00
MO Center= -3.7D-01, 3.3D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.943562 4 Si s 196 3.675803 7 C s
134 -3.492630 5 C s 39 -3.450970 2 C s
163 -3.441041 6 C s 73 -2.661962 3 O px
14 -2.534532 1 C s 44 -2.226211 2 C px
112 1.851036 4 Si pz 72 -1.693869 3 O s
Vector 222 Occ=0.000000D+00 E= 1.991168D+00
MO Center= 6.0D-01, 1.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.087847 6 C s 134 3.061978 5 C s
104 -2.012404 4 Si py 120 -1.964929 4 Si dxy
105 -1.633088 4 Si pz 121 -1.518895 4 Si dxz
114 1.134415 4 Si dxy 138 1.121478 5 C s
167 -1.101843 6 C s 124 -1.031526 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.082929D+00
MO Center= 1.5D-01, 1.1D-03, 1.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.396396 2 C s 14 -5.373557 1 C s
93 -5.125292 4 Si s 68 -3.432799 3 O s
123 3.224585 4 Si dyz 109 2.769683 4 Si s
10 2.534486 1 C s 40 2.364584 2 C px
138 -2.173271 5 C s 167 -2.161443 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111063D+00
MO Center= -2.7D-01, 1.4D-02, -2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.108193 4 Si dxy 121 1.711036 4 Si dxz
54 1.250717 2 C dxy 56 1.082736 2 C dyy
293 -1.046596 16 H s 55 1.033732 2 C dxz
263 1.036474 13 H s 58 -1.012145 2 C dzz
83 0.996740 3 O dxy 130 -0.998286 5 C s
Vector 225 Occ=0.000000D+00 E= 2.147955D+00
MO Center= 5.3D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.674298 4 Si s 121 -3.105469 4 Si dxz
120 2.475174 4 Si dxy 72 -1.960154 3 O s
68 -1.882799 3 O s 71 -1.483037 3 O pz
14 1.423208 1 C s 115 1.425847 4 Si dxz
181 1.325512 6 C dyz 35 1.236112 2 C s
Vector 226 Occ=0.000000D+00 E= 2.187280D+00
MO Center= 8.2D-02, 1.2D-02, -9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.712079 4 Si dyy 124 -1.683897 4 Si dzz
120 1.408565 4 Si dxy 121 1.271129 4 Si dxz
177 -1.179623 6 C dxx 148 1.166335 5 C dxx
70 1.129890 3 O py 283 -1.072943 15 H s
303 1.061665 17 H s 71 0.926475 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314714D+00
MO Center= -6.7D-01, -1.4D-02, -2.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.189852 3 O s 39 -4.510087 2 C s
43 -4.062192 2 C s 196 2.279361 7 C s
40 -1.990536 2 C px 93 1.913596 4 Si s
42 1.801461 2 C pz 14 1.715355 1 C s
123 1.557144 4 Si dyz 103 1.528585 4 Si px
Vector 228 Occ=0.000000D+00 E= 2.514605D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.655855 4 Si s 72 6.404158 3 O s
109 5.962957 4 Si s 39 -4.319581 2 C s
43 -4.005283 2 C s 92 3.620294 4 Si s
68 -3.343260 3 O s 69 -3.149786 3 O px
73 2.445526 3 O px 138 -2.290574 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612495D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.072460 5 C s 167 -4.038960 6 C s
243 -2.432160 11 H s 253 2.437998 12 H s
223 2.366110 9 H s 233 -2.365331 10 H s
111 -2.036196 4 Si py 41 -1.882432 2 C py
12 1.704056 1 C py 112 -1.648884 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.624194D+00
MO Center= 1.3D+00, 1.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.048678 5 C s 303 1.871977 17 H s
107 -1.852965 4 Si py 167 -1.856518 6 C s
283 -1.825607 15 H s 108 -1.470839 4 Si pz
333 1.364692 20 H s 323 -1.341825 19 H s
263 1.316077 13 H s 168 1.298955 6 C px
Vector 231 Occ=0.000000D+00 E= 2.652392D+00
MO Center= 7.4D-01, 1.1D-01, -9.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.708520 4 Si s 43 11.388388 2 C s
14 -6.516468 1 C s 167 5.335997 6 C s
138 5.195801 5 C s 39 4.669143 2 C s
112 -4.575757 4 Si pz 196 -4.328821 7 C s
111 3.766068 4 Si py 72 -3.262776 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767741D+00
MO Center= -1.1D-01, -2.2D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.729839 4 Si s 39 6.076608 2 C s
72 -5.208412 3 O s 92 5.067077 4 Si s
109 4.050899 4 Si s 119 -3.924199 4 Si dxx
124 -3.740102 4 Si dzz 122 -3.582530 4 Si dyy
192 -3.388546 7 C s 196 -3.392063 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784405D+00
MO Center= -6.1D-01, -2.1D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.285791 4 Si s 92 3.654164 4 Si s
163 -3.581250 6 C s 72 -3.558237 3 O s
134 -3.565232 5 C s 213 -3.332604 8 H s
122 -3.249290 4 Si dyy 124 -3.123378 4 Si dzz
73 -3.027134 3 O px 119 -2.650514 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.824188D+00
MO Center= 8.3D-01, 7.7D-01, -8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.699315 19 H s 333 -2.702778 20 H s
194 -1.912348 7 C py 263 1.888610 13 H s
293 -1.896514 16 H s 195 -1.549793 7 C pz
295 1.499373 16 H s 265 -1.468619 13 H s
198 1.176460 7 C py 325 -1.181090 19 H s
Vector 235 Occ=0.000000D+00 E= 2.829344D+00
MO Center= 1.1D+00, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.097541 14 H s 313 -3.083571 18 H s
166 -1.497062 6 C pz 136 -1.435704 5 C py
135 1.428142 5 C px 164 -1.364094 6 C px
130 -1.347796 5 C s 163 -1.346118 6 C s
159 1.307788 6 C s 134 1.289233 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839998D+00
MO Center= 9.0D-01, 5.1D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.303798 2 C s 43 4.837883 2 C s
343 -3.587017 21 H s 93 -2.859616 4 Si s
73 2.613133 3 O px 193 2.450087 7 C px
109 -2.339511 4 Si s 213 2.294109 8 H s
14 -2.127569 1 C s 68 -1.973125 3 O s
Vector 237 Occ=0.000000D+00 E= 2.853710D+00
MO Center= 1.7D+00, -3.1D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.304870 4 Si s 72 -4.961723 3 O s
39 4.076467 2 C s 303 2.663283 17 H s
283 2.641353 15 H s 68 2.361363 3 O s
119 -2.242385 4 Si dxx 103 2.064060 4 Si px
43 2.052021 2 C s 293 -1.733975 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878494D+00
MO Center= -5.0D-01, -5.9D-02, 5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.000632 4 Si s 43 8.537255 2 C s
14 -7.939263 1 C s 109 -7.370473 4 Si s
72 -3.716708 3 O s 130 2.554586 5 C s
159 2.516031 6 C s 134 -2.294634 5 C s
163 -2.238668 6 C s 273 -2.152253 14 H s
Vector 239 Occ=0.000000D+00 E= 2.882830D+00
MO Center= -1.5D+00, -6.1D-01, 7.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.550635 11 H s 253 -2.492019 12 H s
233 -1.866817 10 H s 223 1.741977 9 H s
41 1.486646 2 C py 245 -1.490052 11 H s
255 1.458258 12 H s 111 1.289548 4 Si py
45 -1.280423 2 C py 42 1.205053 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.937846D+00
MO Center= -1.4D+00, -5.4D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.659319 4 Si s 14 6.404469 1 C s
43 -5.458009 2 C s 223 3.011615 9 H s
233 3.007250 10 H s 73 -2.983495 3 O px
72 -2.509412 3 O s 10 -2.465839 1 C s
35 2.306273 2 C s 39 -2.302871 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971829D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.934295 4 Si s 43 5.429214 2 C s
112 -3.805620 4 Si pz 111 3.112692 4 Si py
44 2.755480 2 C px 243 2.751102 11 H s
253 2.743361 12 H s 14 2.266949 1 C s
72 -1.850121 3 O s 167 1.854447 6 C s
Vector 242 Occ=0.000000D+00 E= 3.088763D+00
MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.042406 4 Si s 72 -7.033114 3 O s
68 6.212985 3 O s 43 5.879249 2 C s
10 -3.768302 1 C s 14 -3.402284 1 C s
223 2.043713 9 H s 233 2.043061 10 H s
106 -1.957302 4 Si px 243 1.684998 11 H s
Vector 243 Occ=0.000000D+00 E= 3.118973D+00
MO Center= 1.4D+00, -1.8D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.355954 6 C s 163 -3.263102 6 C s
138 -3.193118 5 C s 104 -2.711718 4 Si py
134 2.545686 5 C s 313 2.487427 18 H s
293 2.381824 16 H s 273 -2.054786 14 H s
303 1.949657 17 H s 263 -1.692680 13 H s
Vector 244 Occ=0.000000D+00 E= 3.120860D+00
MO Center= 1.2D+00, 6.8D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.684842 7 C s 138 -3.575424 5 C s
192 -2.948462 7 C s 333 2.889808 20 H s
105 -2.754718 4 Si pz 323 2.637060 19 H s
134 2.479871 5 C s 93 -2.131080 4 Si s
263 -2.094076 13 H s 167 -2.010678 6 C s
Vector 245 Occ=0.000000D+00 E= 3.170247D+00
MO Center= 1.1D+00, 2.4D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.832412 4 Si s 43 2.362505 2 C s
10 1.607247 1 C s 192 -1.547787 7 C s
130 1.396618 5 C s 263 -1.388797 13 H s
159 1.378359 6 C s 273 -1.368766 14 H s
109 -1.361521 4 Si s 293 -1.357324 16 H s
Vector 246 Occ=0.000000D+00 E= 3.188976D+00
MO Center= 1.3D+00, -3.6D-02, 4.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.214618 16 H s 263 2.145463 13 H s
283 1.406332 15 H s 313 1.386856 18 H s
303 -1.323309 17 H s 166 1.316141 6 C pz
273 -1.284584 14 H s 333 -1.262066 20 H s
181 -1.236354 6 C dyz 136 1.209710 5 C py
Vector 247 Occ=0.000000D+00 E= 3.197812D+00
MO Center= -7.5D-01, -1.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.680497 15 H s 303 -2.530730 17 H s
138 1.817885 5 C s 167 -1.743054 6 C s
130 -1.672581 5 C s 159 1.575993 6 C s
233 -1.537636 10 H s 223 1.511188 9 H s
148 -1.347173 5 C dxx 177 1.267916 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.207646D+00
MO Center= 1.2D+00, 5.4D-01, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.080008 21 H s 188 -2.667982 7 C s
196 2.241335 7 C s 206 -2.126967 7 C dxx
273 -2.058070 14 H s 313 -2.035049 18 H s
303 -1.978352 17 H s 283 -1.757895 15 H s
323 1.761890 19 H s 333 1.761923 20 H s
Vector 249 Occ=0.000000D+00 E= 3.216925D+00
MO Center= -2.5D+00, -5.1D-01, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.925501 2 C s 213 -2.411883 8 H s
109 -2.365334 4 Si s 93 -2.105406 4 Si s
10 1.842251 1 C s 14 -1.242673 1 C s
28 -1.145747 1 C dyz 39 1.090246 2 C s
196 1.069071 7 C s 343 0.964834 21 H s
Vector 250 Occ=0.000000D+00 E= 3.223451D+00
MO Center= -8.1D-01, 6.3D-02, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.186175 17 H s 283 -2.147817 15 H s
138 -2.133666 5 C s 167 2.131480 6 C s
159 -2.011568 6 C s 130 1.986894 5 C s
313 1.684189 18 H s 263 -1.624699 13 H s
293 1.621047 16 H s 273 -1.612852 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239825D+00
MO Center= 6.0D-01, 4.6D-02, 2.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.510658 4 Si s 68 3.938661 3 O s
273 2.254952 14 H s 72 -2.207399 3 O s
313 2.153762 18 H s 93 1.611769 4 Si s
112 1.558568 4 Si pz 14 -1.391693 1 C s
343 1.354063 21 H s 111 -1.279376 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.244431D+00
MO Center= 1.3D+00, -2.9D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.108491 13 H s 293 -2.094122 16 H s
303 1.070885 17 H s 182 0.976734 6 C dzz
283 -0.966018 15 H s 152 0.859876 5 C dyz
153 -0.837082 5 C dzz 181 -0.773730 6 C dyz
151 -0.762877 5 C dyy 130 -0.752540 5 C s
Vector 253 Occ=0.000000D+00 E= 3.278348D+00
MO Center= -2.8D-01, 5.8D-02, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.189597 3 O s 43 6.089275 2 C s
72 -6.065452 3 O s 14 -3.415498 1 C s
93 3.148911 4 Si s 39 3.020153 2 C s
323 2.062163 19 H s 333 1.996953 20 H s
40 1.945200 2 C px 188 -1.749104 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283765D+00
MO Center= 1.4D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.068540 12 H s 243 1.046610 11 H s
333 0.940656 20 H s 323 -0.889989 19 H s
273 0.855328 14 H s 313 -0.859118 18 H s
163 0.799066 6 C s 134 -0.789341 5 C s
41 0.766683 2 C py 263 0.666829 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314025D+00
MO Center= 9.9D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.750668 4 Si s 93 3.474811 4 Si s
103 2.765342 4 Si px 119 -2.144271 4 Si dxx
68 1.937271 3 O s 72 -1.840128 3 O s
69 1.792495 3 O px 192 -1.686020 7 C s
10 1.601770 1 C s 92 1.437720 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.326031D+00
MO Center= 1.9D-02, -5.6D-02, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.928806 13 H s 293 -0.920639 16 H s
243 0.808148 11 H s 253 -0.807326 12 H s
166 0.794226 6 C pz 136 0.771414 5 C py
111 0.752522 4 Si py 41 0.700183 2 C py
163 0.669194 6 C s 313 0.638419 18 H s
Vector 257 Occ=0.000000D+00 E= 3.391882D+00
MO Center= 1.4D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.200585 15 H s 303 2.206496 17 H s
138 2.080751 5 C s 167 -2.037426 6 C s
130 1.641257 5 C s 159 -1.636659 6 C s
263 -1.297204 13 H s 293 1.273273 16 H s
164 -1.075538 6 C px 289 1.061724 15 H px
Vector 258 Occ=0.000000D+00 E= 3.397747D+00
MO Center= 9.0D-01, 3.8D-01, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.964196 7 C s 10 -2.411949 1 C s
68 -2.326955 3 O s 188 2.041564 7 C s
343 -1.999861 21 H s 167 -1.971041 6 C s
138 -1.847000 5 C s 39 1.741618 2 C s
323 -1.670437 19 H s 333 -1.654087 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406199D+00
MO Center= 7.8D-01, 2.5D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.363074 1 C s 121 1.318896 4 Si dxz
313 1.189888 18 H s 133 1.097164 5 C pz
167 -1.086866 6 C s 138 1.081386 5 C s
263 -1.073416 13 H s 161 1.057587 6 C py
273 -1.036089 14 H s 93 -1.011811 4 Si s
Vector 260 Occ=0.000000D+00 E= 3.409598D+00
MO Center= 2.8D-01, 2.5D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.338016 1 C s 93 -3.322361 4 Si s
40 3.029545 2 C px 43 2.207116 2 C s
11 2.172530 1 C px 14 -1.835577 1 C s
109 1.592241 4 Si s 193 1.234976 7 C px
343 -1.150815 21 H s 120 -1.124416 4 Si dxy
Vector 261 Occ=0.000000D+00 E= 3.476054D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.188909 1 C dxy 41 -1.109490 2 C py
243 -0.989516 11 H s 253 0.990613 12 H s
26 0.970098 1 C dxz 42 -0.939222 2 C pz
137 0.844692 5 C pz 165 0.837125 6 C py
19 -0.820487 1 C dxy 120 0.811092 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486686D+00
MO Center= -9.5D-01, -2.7D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.947375 2 C s 10 -5.294924 1 C s
109 -5.103627 4 Si s 43 4.575245 2 C s
72 -3.913241 3 O s 93 3.624440 4 Si s
11 -3.196418 1 C px 14 -2.194118 1 C s
167 2.020207 6 C s 138 1.979883 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522701D+00
MO Center= -1.7D+00, -3.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.594127 3 O s 39 -3.044921 2 C s
10 3.007662 1 C s 93 -2.447662 4 Si s
42 1.972348 2 C pz 134 1.650352 5 C s
38 1.600663 2 C pz 41 -1.556732 2 C py
253 -1.510753 12 H s 243 -1.473078 11 H s
Vector 264 Occ=0.000000D+00 E= 3.525358D+00
MO Center= 8.8D-01, 4.2D-02, -7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.423721 6 C s 134 -3.073152 5 C s
104 1.634711 4 Si py 167 1.615834 6 C s
138 -1.529321 5 C s 136 1.287139 5 C py
165 1.176318 6 C py 149 -1.167439 5 C dxy
124 1.155268 4 Si dzz 105 1.103866 4 Si pz
Vector 265 Occ=0.000000D+00 E= 3.536599D+00
MO Center= 1.3D-01, -1.7D-02, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.187573 7 C s 196 3.029165 7 C s
134 -2.820196 5 C s 163 -2.696794 6 C s
43 -2.338051 2 C s 123 2.100027 4 Si dyz
105 1.816357 4 Si pz 14 1.550782 1 C s
39 -1.483687 2 C s 138 -1.416240 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557495D+00
MO Center= -1.3D+00, -3.7D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.752301 2 C s 68 -4.667292 3 O s
192 -3.457519 7 C s 196 -2.675339 7 C s
57 -2.549779 2 C dyz 35 -2.211145 2 C s
42 -2.105566 2 C pz 138 1.917255 5 C s
167 1.806736 6 C s 41 1.691732 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567167D+00
MO Center= 7.7D-02, -3.1D-01, 3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.138858 6 C s 134 3.098523 5 C s
167 -1.966624 6 C s 104 -1.869406 4 Si py
138 1.821358 5 C s 105 -1.490275 4 Si pz
41 -1.314572 2 C py 165 -1.110252 6 C py
12 1.103519 1 C py 25 1.061221 1 C dxy
Vector 268 Occ=0.000000D+00 E= 3.568589D+00
MO Center= 6.4D-01, 2.5D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.922400 13 H s 293 -1.912970 16 H s
162 1.432668 6 C pz 134 1.370911 5 C s
163 -1.354088 6 C s 132 1.307900 5 C py
138 1.213055 5 C s 167 -1.216586 6 C s
137 -1.190219 5 C pz 223 -1.179698 9 H s
Vector 269 Occ=0.000000D+00 E= 3.579362D+00
MO Center= -1.3D+00, -6.7D-02, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.810377 7 C s 68 2.036006 3 O s
28 -2.002798 1 C dyz 13 1.833686 1 C pz
55 1.715972 2 C dxz 223 1.693961 9 H s
213 -1.485670 8 H s 343 1.457897 21 H s
109 1.408080 4 Si s 9 1.376567 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580229D+00
MO Center= 4.1D-01, 1.3D-01, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.761749 19 H s 273 1.662501 14 H s
131 1.353310 5 C px 233 1.314710 10 H s
313 -1.320071 18 H s 333 1.190508 20 H s
253 -1.153968 12 H s 8 -1.120356 1 C py
195 1.122270 7 C pz 207 -1.111681 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.581870D+00
MO Center= 2.3D-01, 3.4D-02, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.104208 21 H s 72 1.736392 3 O s
189 -1.623417 7 C px 43 1.536236 2 C s
93 -1.430266 4 Si s 193 -1.320346 7 C px
303 -1.261008 17 H s 68 -1.205971 3 O s
14 -1.138571 1 C s 206 -1.066303 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.596963D+00
MO Center= -6.9D-01, -4.1D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.282339 9 H s 233 -2.240285 10 H s
8 1.841387 1 C py 303 1.812760 17 H s
283 -1.747956 15 H s 9 1.508189 1 C pz
160 -1.458146 6 C px 131 1.433691 5 C px
12 1.402717 1 C py 134 1.408861 5 C s
Vector 273 Occ=0.000000D+00 E= 3.600541D+00
MO Center= 7.5D-01, 6.7D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.470005 7 C s 109 4.131773 4 Si s
39 -3.378682 2 C s 43 -3.163848 2 C s
72 2.634489 3 O s 14 1.931752 1 C s
208 -1.547780 7 C dxz 195 1.526191 7 C pz
10 1.505709 1 C s 189 1.472557 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616558D+00
MO Center= 2.9D-01, -3.0D-02, 6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.622531 8 H s 14 2.429745 1 C s
163 1.877182 6 C s 134 1.757749 5 C s
6 -1.665638 1 C s 189 -1.429296 7 C px
343 1.294474 21 H s 28 1.263216 1 C dyz
323 -1.246819 19 H s 39 1.197565 2 C s
Vector 275 Occ=0.000000D+00 E= 3.622107D+00
MO Center= 1.0D-01, 1.4D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.863116 20 H s 323 1.811810 19 H s
253 1.615193 12 H s 190 -1.576220 7 C py
134 1.539592 5 C s 243 -1.508759 11 H s
54 -1.474374 2 C dxy 293 1.442543 16 H s
163 -1.430589 6 C s 162 -1.395202 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.630556D+00
MO Center= -1.9D-01, -1.2D-01, 4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.141886 2 C s 243 2.121848 11 H s
72 -2.100984 3 O s 263 -2.092079 13 H s
233 -1.930530 10 H s 41 1.869641 2 C py
132 -1.735255 5 C py 253 -1.612896 12 H s
273 1.604420 14 H s 213 1.583282 8 H s
Vector 277 Occ=0.000000D+00 E= 3.630602D+00
MO Center= -8.2D-01, -4.4D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.069723 12 H s 243 -2.753017 11 H s
39 2.004447 2 C s 42 -2.002848 2 C pz
223 -2.010049 9 H s 38 -1.808844 2 C pz
37 -1.738902 2 C py 58 -1.712596 2 C dzz
293 -1.632543 16 H s 162 1.465672 6 C pz
Vector 278 Occ=0.000000D+00 E= 3.642711D+00
MO Center= -1.9D-01, -1.5D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.720223 19 H s 207 1.571941 7 C dxy
55 1.450395 2 C dxz 223 -1.448687 9 H s
283 -1.351279 15 H s 243 -1.229195 11 H s
93 1.195023 4 Si s 333 -1.179724 20 H s
6 1.056579 1 C s 26 1.052319 1 C dxz
Vector 279 Occ=0.000000D+00 E= 3.643477D+00
MO Center= -1.2D-01, -9.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.940327 4 Si s 233 -1.765530 10 H s
253 -1.697640 12 H s 35 1.666055 2 C s
6 1.654636 1 C s 192 -1.540888 7 C s
208 -1.519084 7 C dxz 112 1.487805 4 Si pz
73 -1.461553 3 O px 243 -1.427847 11 H s
Vector 280 Occ=0.000000D+00 E= 3.649602D+00
MO Center= 1.8D-02, -2.5D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.166519 4 Si s 138 -2.142226 5 C s
167 -2.120437 6 C s 263 1.768263 13 H s
293 1.732197 16 H s 14 -1.681066 1 C s
57 -1.607210 2 C dyz 123 -1.562967 4 Si dyz
213 1.542934 8 H s 163 1.381226 6 C s
Vector 281 Occ=0.000000D+00 E= 3.657128D+00
MO Center= 5.6D-01, -1.6D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.307683 4 Si s 93 -3.459537 4 Si s
134 2.903497 5 C s 163 2.894035 6 C s
68 -2.518771 3 O s 72 2.322145 3 O s
192 2.161936 7 C s 138 -2.081608 5 C s
167 -2.076445 6 C s 39 -2.061882 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713568D+00
MO Center= -1.2D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.216486 4 Si s 43 -4.454654 2 C s
39 -4.162662 2 C s 68 -3.641446 3 O s
112 2.366146 4 Si pz 213 -2.340621 8 H s
44 -2.029503 2 C px 35 2.004281 2 C s
283 1.955419 15 H s 303 1.955250 17 H s
Vector 283 Occ=0.000000D+00 E= 3.780195D+00
MO Center= -9.9D-01, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.986612 4 Si s 68 4.666943 3 O s
43 -4.019729 2 C s 72 -2.269820 3 O s
14 2.157436 1 C s 163 1.982485 6 C s
134 1.956771 5 C s 39 1.861344 2 C s
93 1.806566 4 Si s 40 -1.540575 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808286D+00
MO Center= -1.7D+00, 2.4D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.563686 4 Si py 138 -0.560184 5 C s
238 -0.554496 10 H pz 227 -0.525625 9 H py
112 0.507884 4 Si pz 167 0.473228 6 C s
217 0.455166 8 H py 241 0.417121 10 H pz
230 0.392583 9 H py 336 -0.387416 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819823D+00
MO Center= 8.7D-01, -1.1D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.881318 5 C s 167 -0.853003 6 C s
107 -0.570675 4 Si py 134 0.547553 5 C s
41 -0.542311 2 C py 108 -0.462352 4 Si pz
163 -0.458926 6 C s 42 -0.447568 2 C pz
253 0.435929 12 H s 243 -0.433460 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828615D+00
MO Center= 1.5D-01, 5.1D-01, -6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.609568 5 C s 111 0.578583 4 Si py
163 -0.502376 6 C s 45 -0.483428 2 C py
41 -0.444769 2 C py 112 0.438567 4 Si pz
336 0.437791 20 H px 107 -0.433918 4 Si py
244 -0.426561 11 H s 254 0.428279 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843931D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.005310 4 Si s 112 2.229881 4 Si pz
196 2.238958 7 C s 167 -2.146084 6 C s
68 2.111131 3 O s 138 -2.100368 5 C s
40 -1.899619 2 C px 111 -1.832804 4 Si py
14 -1.281723 1 C s 44 -1.222839 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947365D+00
MO Center= -7.1D-01, -8.2D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.399730 5 C s 167 -1.347416 6 C s
248 0.715122 11 H pz 257 0.693943 12 H py
260 -0.621989 12 H py 111 -0.609916 4 Si py
251 -0.609892 11 H pz 41 0.578910 2 C py
112 -0.516437 4 Si pz 37 -0.484283 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966224D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.843878 2 C s 14 -1.518411 1 C s
109 -1.456316 4 Si s 39 0.942237 2 C s
11 0.801621 1 C px 93 -0.782111 4 Si s
112 -0.773811 4 Si pz 167 0.707852 6 C s
111 0.645540 4 Si py 138 0.643884 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971351D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.886802 5 C s 167 -0.813086 6 C s
163 -0.626342 6 C s 134 0.623031 5 C s
243 -0.569122 11 H s 253 0.568994 12 H s
307 0.506727 17 H py 288 0.487070 15 H pz
164 0.478250 6 C px 178 0.473492 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998192D+00
MO Center= 6.8D-02, -1.5D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.918984 5 C s 163 -0.908152 6 C s
173 -0.425879 6 C dxz 181 -0.410566 6 C dyz
143 -0.405343 5 C dxy 170 0.397294 6 C pz
223 -0.396150 9 H s 233 0.385680 10 H s
140 0.380553 5 C py 179 0.380441 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013175D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.704798 1 C s 43 -4.060604 2 C s
93 3.794577 4 Si s 39 2.474238 2 C s
10 -1.921022 1 C s 11 -1.747049 1 C px
72 -1.753089 3 O s 40 -1.508882 2 C px
44 1.496301 2 C px 35 -1.377083 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027731D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.827401 11 H s 254 -0.817536 12 H s
41 0.757758 2 C py 45 0.687516 2 C py
243 0.667202 11 H s 253 -0.660034 12 H s
42 0.612038 2 C pz 226 -0.570350 9 H px
46 0.560288 2 C pz 236 0.560990 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059993D+00
MO Center= 4.9D-01, 7.5D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.435028 6 C s 134 3.238791 5 C s
167 -2.560297 6 C s 138 2.396551 5 C s
107 -2.142408 4 Si py 108 -1.611994 4 Si pz
159 0.793492 6 C s 130 -0.756285 5 C s
169 -0.729354 6 C py 141 -0.663803 5 C pz
Vector 295 Occ=0.000000D+00 E= 4.075841D+00
MO Center= -1.5D+00, -5.3D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.615465 3 O s 192 2.576740 7 C s
93 -2.344808 4 Si s 134 -2.003232 5 C s
108 1.896165 4 Si pz 196 1.893538 7 C s
163 -1.710124 6 C s 14 1.625808 1 C s
73 1.411431 3 O px 138 -1.413481 5 C s
Vector 296 Occ=0.000000D+00 E= 4.078745D+00
MO Center= -2.5D-01, -2.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.565422 4 Si py 259 -0.534429 12 H px
12 -0.488688 1 C py 249 0.478560 11 H px
256 0.474919 12 H px 246 -0.443893 11 H px
229 -0.423517 9 H px 54 0.416661 2 C dxy
234 0.413169 10 H s 55 0.397130 2 C dxz
Vector 297 Occ=0.000000D+00 E= 4.081466D+00
MO Center= 5.0D-01, -3.4D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.149118 7 C s 196 3.018929 7 C s
109 2.856019 4 Si s 39 -2.482826 2 C s
138 -2.006318 5 C s 167 -2.010460 6 C s
108 1.793116 4 Si pz 14 -1.706484 1 C s
107 -1.496827 4 Si py 112 1.285538 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.087554D+00
MO Center= 6.7D-01, 3.4D-02, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.939534 4 Si s 14 -2.767565 1 C s
138 -2.630389 5 C s 167 -2.535350 6 C s
106 1.958074 4 Si px 43 1.883468 2 C s
93 -1.790276 4 Si s 72 1.610424 3 O s
73 1.320113 3 O px 112 1.030241 4 Si pz
Vector 299 Occ=0.000000D+00 E= 4.129957D+00
MO Center= -1.6D+00, -5.1D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.031545 1 C s 109 -1.643568 4 Si s
196 -1.634635 7 C s 44 1.606194 2 C px
112 -1.421263 4 Si pz 111 1.207975 4 Si py
72 1.111275 3 O s 167 1.009497 6 C s
39 -1.003614 2 C s 108 -1.003231 4 Si pz
Vector 300 Occ=0.000000D+00 E= 4.130806D+00
MO Center= -2.6D+00, -4.9D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.767537 1 C pz 134 -0.740048 5 C s
163 0.688478 6 C s 220 -0.643182 8 H py
107 0.621518 4 Si py 217 0.624116 8 H py
12 0.568133 1 C py 241 -0.560216 10 H pz
238 0.545025 10 H pz 26 -0.515150 1 C dxz
Vector 301 Occ=0.000000D+00 E= 4.141129D+00
MO Center= 1.4D+00, 3.0D-02, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.486186 4 Si s 14 -1.481559 1 C s
138 -1.112873 5 C s 167 -1.091246 6 C s
106 0.980518 4 Si px 44 -0.914984 2 C px
39 0.866636 2 C s 108 0.860508 4 Si pz
93 -0.819944 4 Si s 40 0.756521 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150499D+00
MO Center= 1.3D+00, 7.5D-01, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.948068 7 C py 107 -0.779406 4 Si py
195 0.757246 7 C pz 108 -0.698693 4 Si pz
350 -0.608893 21 H py 347 0.583861 21 H py
135 -0.566102 5 C px 164 0.525382 6 C px
351 -0.498358 21 H pz 348 0.476788 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.157698D+00
MO Center= 6.3D-01, -4.8D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.049577 6 C px 135 -0.861368 5 C px
274 -0.656422 14 H s 314 0.587950 18 H s
136 0.532051 5 C py 299 -0.502523 16 H px
253 0.488418 12 H s 269 0.470252 13 H px
296 0.467112 16 H px 319 -0.455199 18 H px
Vector 304 Occ=0.000000D+00 E= 4.159010D+00
MO Center= 3.0D-01, 5.3D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.110057 4 Si s 193 -1.032962 7 C px
93 0.972183 4 Si s 10 -0.887929 1 C s
39 0.702800 2 C s 135 0.672753 5 C px
166 -0.644926 6 C pz 43 -0.629621 2 C s
344 0.593674 21 H s 44 -0.585934 2 C px
Vector 305 Occ=0.000000D+00 E= 4.168573D+00
MO Center= 1.4D+00, 4.8D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.167681 3 O s 93 -5.798204 4 Si s
106 3.914770 4 Si px 39 -3.102261 2 C s
73 1.802387 3 O px 109 1.764317 4 Si s
10 1.608636 1 C s 110 -1.405635 4 Si px
68 -1.238156 3 O s 43 -1.221563 2 C s
Vector 306 Occ=0.000000D+00 E= 4.204360D+00
MO Center= -1.3D+00, -6.1D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.095697 2 C s 43 2.713081 2 C s
68 -2.639636 3 O s 93 -2.198160 4 Si s
109 -2.166361 4 Si s 14 -2.019748 1 C s
42 -1.465386 2 C pz 41 1.195942 2 C py
10 -1.025262 1 C s 73 0.803915 3 O px
Vector 307 Occ=0.000000D+00 E= 4.208657D+00
MO Center= 1.2D+00, -4.3D-02, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.998695 6 C pz 136 0.861356 5 C py
137 -0.837856 5 C pz 138 -0.791368 5 C s
167 0.734599 6 C s 194 -0.687283 7 C py
165 -0.622203 6 C py 195 -0.549464 7 C pz
311 -0.510338 17 H pz 264 0.471848 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251846D+00
MO Center= -1.1D+00, -1.4D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.707401 4 Si s 10 -2.405190 1 C s
109 2.178744 4 Si s 72 -1.734130 3 O s
163 -1.711640 6 C s 134 -1.695639 5 C s
14 -1.172587 1 C s 40 -1.162499 2 C px
108 0.939152 4 Si pz 11 -0.901488 1 C px
Vector 309 Occ=0.000000D+00 E= 4.262767D+00
MO Center= -1.9D-01, -2.8D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.186629 4 Si s 72 -2.255395 3 O s
39 1.459524 2 C s 10 1.282742 1 C s
43 1.283191 2 C s 68 -1.252757 3 O s
196 -0.877440 7 C s 92 -0.857959 4 Si s
40 0.840247 2 C px 109 0.822955 4 Si s
Vector 310 Occ=0.000000D+00 E= 4.274527D+00
MO Center= 1.2D+00, 9.4D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.564327 7 C s 14 3.448843 1 C s
134 -2.797072 5 C s 109 -2.043491 4 Si s
43 -1.873005 2 C s 195 1.469559 7 C pz
137 1.376929 5 C pz 44 1.304864 2 C px
112 -1.176177 4 Si pz 194 -1.061456 7 C py
Vector 311 Occ=0.000000D+00 E= 4.275448D+00
MO Center= 1.5D+00, -5.7D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.015357 6 C s 134 -3.032425 5 C s
165 1.762196 6 C py 138 -1.394493 5 C s
136 1.243017 5 C py 167 1.247697 6 C s
104 1.209394 4 Si py 14 -1.046230 1 C s
192 -1.032415 7 C s 137 1.008092 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.335211D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.191276 4 Si s 40 -3.033571 2 C px
109 2.918726 4 Si s 10 -1.610075 1 C s
72 -1.613871 3 O s 134 -1.519343 5 C s
138 -1.441952 5 C s 163 -1.435147 6 C s
167 -1.417083 6 C s 43 -1.377062 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471335D+00
MO Center= 1.6D+00, -3.5D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.914788 5 C s 167 -4.810270 6 C s
130 1.520178 5 C s 159 -1.504716 6 C s
264 -1.329588 13 H s 294 1.314854 16 H s
284 -1.282717 15 H s 304 1.270907 17 H s
165 1.250687 6 C py 274 -1.255901 14 H s
Vector 314 Occ=0.000000D+00 E= 4.478381D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.360685 7 C s 112 2.835533 4 Si pz
167 -2.803270 6 C s 138 -2.771133 5 C s
111 -2.319238 4 Si py 192 -2.250791 7 C s
188 2.203495 7 C s 14 -2.169558 1 C s
43 2.003686 2 C s 206 1.794363 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.497735D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.345811 4 Si s 93 -5.202654 4 Si s
167 -5.161849 6 C s 138 -5.116192 5 C s
134 2.886869 5 C s 163 2.888092 6 C s
196 -2.576932 7 C s 130 -1.910515 5 C s
159 -1.919561 6 C s 43 1.786260 2 C s
Vector 316 Occ=0.000000D+00 E= 4.514565D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.650025 4 Si s 14 -3.712454 1 C s
138 -2.260319 5 C s 167 -2.261229 6 C s
93 -2.240566 4 Si s 43 -1.856335 2 C s
72 1.593755 3 O s 73 1.562413 3 O px
244 1.387786 11 H s 254 1.392724 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879290D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822707 2 C s 109 -3.360776 4 Si s
14 -2.170073 1 C s 7 -1.495380 1 C px
36 -1.329159 2 C px 24 -1.237284 1 C dxx
53 1.201426 2 C dxx 6 -1.176533 1 C s
35 1.105805 2 C s 68 1.100782 3 O s
Vector 318 Occ=0.000000D+00 E= 5.031413D+00
MO Center= 1.2D+00, 1.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.782733 6 C dyz 162 -0.743876 6 C pz
132 -0.692799 5 C py 146 -0.664941 5 C dyz
190 0.550280 7 C py 263 -0.513420 13 H s
293 0.508699 16 H s 201 -0.482273 7 C dxy
268 0.471585 13 H pz 191 0.451163 7 C pz
Vector 319 Occ=0.000000D+00 E= 5.039200D+00
MO Center= -1.5D+00, -6.1D-01, 7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.920967 11 H s 253 -0.922151 12 H s
37 0.904637 2 C py 38 0.730601 2 C pz
247 0.665228 11 H py 223 0.656762 9 H s
233 -0.655833 10 H s 258 0.643395 12 H pz
8 0.629395 1 C py 244 -0.552404 11 H s
Vector 320 Occ=0.000000D+00 E= 5.041848D+00
MO Center= 1.4D+00, -2.3D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768777 5 C px 160 -0.736491 6 C px
138 -0.697972 5 C s 286 0.680658 15 H px
306 -0.660547 17 H px 284 0.644183 15 H s
304 -0.619571 17 H s 167 0.610665 6 C s
283 -0.568223 15 H s 303 0.552576 17 H s
Vector 321 Occ=0.000000D+00 E= 5.044969D+00
MO Center= 1.5D+00, 7.7D-01, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.025366 7 C px 109 -1.018363 4 Si s
43 0.954659 2 C s 196 -0.915816 7 C s
346 0.830603 21 H px 167 0.802555 6 C s
14 -0.790643 1 C s 344 0.767051 21 H s
138 0.711294 5 C s 343 -0.699102 21 H s
Vector 322 Occ=0.000000D+00 E= 5.065896D+00
MO Center= 9.4D-01, 9.5D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.873312 7 C py 138 0.720316 5 C s
191 0.707993 7 C pz 201 -0.693931 7 C dxy
327 0.683278 19 H py 323 -0.668824 19 H s
333 0.658809 20 H s 338 0.646498 20 H pz
167 -0.633082 6 C s 202 -0.527043 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070043D+00
MO Center= 1.6D+00, 2.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.299567 4 Si s 196 -1.043181 7 C s
93 -0.915989 4 Si s 43 0.902408 2 C s
189 -0.789540 7 C px 14 -0.772754 1 C s
131 -0.719656 5 C px 160 -0.706530 6 C px
167 -0.696974 6 C s 192 0.690210 7 C s
Vector 324 Occ=0.000000D+00 E= 5.072637D+00
MO Center= 1.1D-01, -4.1D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.418438 4 Si s 14 -1.571239 1 C s
44 -1.289919 2 C px 112 1.221886 4 Si pz
111 -1.036910 4 Si py 167 -0.852270 6 C s
175 -0.792683 6 C dyz 138 -0.777916 5 C s
162 0.755992 6 C pz 132 -0.693218 5 C py
Vector 325 Occ=0.000000D+00 E= 5.086618D+00
MO Center= -1.8D+00, -5.7D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.057800 4 Si s 68 -1.232600 3 O s
213 0.967313 8 H s 9 -0.959798 1 C pz
44 -0.893261 2 C px 22 0.796004 1 C dyz
8 0.780969 1 C py 43 -0.754913 2 C s
20 0.705592 1 C dxz 214 -0.620303 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114811D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.926633 1 C py 9 0.748801 1 C pz
237 0.708048 10 H py 228 0.684412 9 H pz
223 0.627448 9 H s 233 -0.626437 10 H s
138 0.612424 5 C s 167 -0.604102 6 C s
244 0.596487 11 H s 254 -0.596073 12 H s
Vector 327 Occ=0.000000D+00 E= 5.144000D+00
MO Center= -9.3D-01, 4.3D-02, -7.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.394244 6 C s 138 -1.354774 5 C s
66 -1.260651 3 O py 70 1.094676 3 O py
67 -1.018260 3 O pz 62 0.968804 3 O py
245 0.945169 11 H s 255 -0.944087 12 H s
71 0.882541 3 O pz 45 0.850299 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326252D+00
MO Center= -9.6D-01, 3.5D-02, -6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.315269 4 Si s 69 2.648614 3 O px
68 2.614689 3 O s 103 1.770554 4 Si px
119 -1.453978 4 Si dxx 65 -1.422985 3 O px
73 -1.370690 3 O px 196 -1.220701 7 C s
43 -1.203411 2 C s 72 -1.025720 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708456D+00
MO Center= -1.0D+00, -6.1D-02, 4.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.225999 2 C s 93 3.110242 4 Si s
72 -2.394712 3 O s 109 1.626693 4 Si s
69 1.523795 3 O px 192 -1.453417 7 C s
65 -1.269541 3 O px 73 -1.110971 3 O px
67 1.038346 3 O pz 103 0.965721 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.989265D+00
MO Center= -8.5D-01, 7.0D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.656838 3 O s 93 1.632983 4 Si s
80 1.535157 3 O dyz 196 1.264251 7 C s
163 -1.043278 6 C s 134 -1.030117 5 C s
86 -0.995350 3 O dyz 78 -0.915508 3 O dxz
103 0.869883 4 Si px 43 -0.776785 2 C s
Vector 331 Occ=0.000000D+00 E= 7.015501D+00
MO Center= -8.5D-01, 7.3D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.406206 3 O dxy 78 1.140550 3 O dxz
83 -0.904187 3 O dxy 84 -0.732860 3 O dxz
104 0.619770 4 Si py 243 0.513640 11 H s
105 0.507757 4 Si pz 253 -0.506863 12 H s
54 0.438083 2 C dxy 81 0.422445 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.084942D+00
MO Center= -8.7D-01, 7.7D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.901641 3 O dyy 81 -0.886773 3 O dzz
77 0.649095 3 O dxy 85 -0.640229 3 O dyy
87 0.627566 3 O dzz 78 0.562643 3 O dxz
54 -0.519810 2 C dxy 83 -0.475405 3 O dxy
55 -0.430241 2 C dxz 84 -0.411614 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.380456D+00
MO Center= -8.6D-01, 9.3D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.854593 3 O s 109 -2.113805 4 Si s
103 1.323603 4 Si px 43 -1.130338 2 C s
78 1.121117 3 O dxz 84 -1.096392 3 O dxz
77 -0.967934 3 O dxy 83 0.942412 3 O dxy
92 -0.860738 4 Si s 64 -0.826150 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443680D+00
MO Center= -8.4D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.826858 3 O px 43 1.407863 2 C s
14 -1.309868 1 C s 103 1.204499 4 Si px
35 1.054722 2 C s 92 -1.036425 4 Si s
86 1.019249 3 O dyz 40 1.011209 2 C px
72 -1.010042 3 O s 80 -0.985041 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.726015D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.378833 4 Si s 192 -4.475863 7 C s
134 -4.022743 5 C s 163 -4.024462 6 C s
92 3.192471 4 Si s 188 -2.564259 7 C s
119 -2.377677 4 Si dxx 72 -2.315055 3 O s
122 -2.211200 4 Si dyy 124 -2.220962 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832558D+00
MO Center= -2.2D+00, -4.3D-01, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.121818 1 C s 6 5.565677 1 C s
39 3.431561 2 C s 18 -2.722869 1 C dxx
21 -2.713495 1 C dyy 23 -2.713338 1 C dzz
35 2.259671 2 C s 14 2.222920 1 C s
29 -2.184430 1 C dzz 27 -2.170682 1 C dyy
Vector 337 Occ=0.000000D+00 E= 8.842932D+00
MO Center= -1.2D+00, -2.5D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.489818 2 C s 10 -5.638371 1 C s
35 3.288665 2 C s 192 3.234437 7 C s
6 -2.912007 1 C s 188 2.639588 7 C s
163 -2.453077 6 C s 134 -2.367597 5 C s
56 -2.262584 2 C dyy 58 -2.234011 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857087D+00
MO Center= 1.5D+00, -2.8D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.241091 5 C s 163 -6.144414 6 C s
130 4.167692 5 C s 159 -4.121752 6 C s
142 -2.280650 5 C dxx 145 -2.285149 5 C dyy
147 -2.277734 5 C dzz 171 2.252399 6 C dxx
174 2.249262 6 C dyy 176 2.257729 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869218D+00
MO Center= 2.1D-02, 9.1D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.543577 2 C s 192 -5.550000 7 C s
188 -3.314748 7 C s 163 3.287325 6 C s
35 3.221032 2 C s 134 3.183880 5 C s
109 -3.116487 4 Si s 56 -2.358373 2 C dyy
58 -2.335037 2 C dzz 53 -2.311033 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913316D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.267270 4 Si s 93 5.303476 4 Si s
92 3.585502 4 Si s 192 3.362887 7 C s
188 2.937912 7 C s 134 2.767723 5 C s
163 2.759767 6 C s 130 2.433525 5 C s
159 2.435421 6 C s 72 -2.223770 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156848D+01
MO Center= 7.9D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258315 4 Si py 98 1.105940 4 Si py
101 -1.016825 4 Si py 105 1.016694 4 Si pz
95 -0.929339 4 Si py 99 0.893478 4 Si pz
102 -0.821526 4 Si pz 167 -0.823821 6 C s
138 0.794686 5 C s 96 -0.750802 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161608D+01
MO Center= 7.8D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.549650 4 Si s 196 2.073663 7 C s
112 1.819171 4 Si pz 138 -1.757922 5 C s
167 -1.765519 6 C s 14 -1.660915 1 C s
111 -1.487254 4 Si py 105 -1.289087 4 Si pz
44 -1.093181 2 C px 99 -1.085475 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173802D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.240042 4 Si s 103 -1.706921 4 Si px
97 -1.411676 4 Si px 100 1.383969 4 Si px
10 -1.341225 1 C s 109 1.198708 4 Si s
94 1.164490 4 Si px 68 -1.064399 3 O s
73 -1.019075 3 O px 72 -0.830435 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792528D+01
MO Center= -8.8D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512861 3 O s 68 7.472503 3 O s
72 -4.363012 3 O s 43 3.480016 2 C s
76 -3.328855 3 O dxx 79 -3.324104 3 O dyy
81 -3.323991 3 O dzz 87 -2.913507 3 O dzz
82 -2.898826 3 O dxx 85 -2.913158 3 O dyy
Vector 345 Occ=0.000000D+00 E= 3.506673D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.219114 1 C s 6 4.406005 1 C s
39 4.070246 2 C s 109 -3.692620 4 Si s
134 -3.660611 5 C s 163 -3.638317 6 C s
2 -3.298975 1 C s 130 -2.237996 5 C s
159 -2.226473 6 C s 18 -2.035582 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518345D+01
MO Center= 9.5D-01, 1.1D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.166877 7 C s 188 4.737059 7 C s
109 4.582924 4 Si s 184 -4.182884 7 C s
211 -3.022451 7 C dzz 209 -2.971885 7 C dyy
206 -2.876735 7 C dxx 200 -2.549028 7 C dxx
203 -2.550343 7 C dyy 205 -2.551547 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526172D+01
MO Center= -2.4D-01, -4.1D-01, 4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.390889 6 C s 10 6.193868 1 C s
134 4.437660 5 C s 192 -3.738851 7 C s
6 3.240937 1 C s 14 2.850828 1 C s
159 2.846192 6 C s 2 -2.746182 1 C s
155 -2.653826 6 C s 196 -2.137641 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526600D+01
MO Center= 1.5D+00, -7.0D-02, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.047629 5 C s 163 -6.560653 6 C s
130 3.772890 5 C s 126 -3.480923 5 C s
159 -3.119414 6 C s 155 2.870608 6 C s
153 -2.624816 5 C dzz 148 -2.547190 5 C dxx
151 -2.494073 5 C dyy 180 2.162510 6 C dyy
Vector 349 Occ=0.000000D+00 E= 3.565560D+01
MO Center= -1.4D+00, -6.4D-01, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.153224 2 C s 31 -4.263557 2 C s
10 -4.053145 1 C s 35 3.953140 2 C s
53 -3.537678 2 C dxx 56 -3.511014 2 C dyy
58 -3.483429 2 C dzz 109 -3.144740 4 Si s
72 -2.747138 3 O s 50 -2.639636 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814046D+01
MO Center= -8.9D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.736099 3 O s 64 5.219835 3 O s
72 -4.927239 3 O s 60 -4.417477 3 O s
43 3.901492 2 C s 93 2.871994 4 Si s
59 2.729994 3 O s 85 -2.733426 3 O dyy
87 -2.737635 3 O dzz 82 -2.706263 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451860D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.284885 4 Si s 89 1.929112 4 Si s
90 -1.637246 4 Si s 88 -1.565715 4 Si s
109 1.113135 4 Si s 92 1.107249 4 Si s
72 -0.752705 3 O s 91 0.744405 4 Si s
119 -0.696439 4 Si dxx 122 -0.649238 4 Si dyy
center of mass
--------------
x = 0.03654423 y = 0.00304714 z = -0.00210105
moments of inertia (a.u.)
------------------
728.039208299607 -190.888620289071 215.753704121839
-190.888620289071 1466.308809750740 66.168697293387
215.753704121839 66.168697293387 1447.434143999766
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.158476 -1.275638 -1.275638 2.709752
1 0 1 0 -0.223865 0.356782 0.356782 -0.937429
1 0 0 1 0.282270 -0.499546 -0.499546 1.281362
2 2 0 0 -39.383979 -349.636784 -349.636784 659.889590
2 1 1 0 1.029972 -55.873579 -55.873579 112.777130
2 1 0 1 -1.250921 63.183410 63.183410 -127.617742
2 0 2 0 -40.079415 -134.745860 -134.745860 229.412306
2 0 1 1 -0.210415 19.516093 19.516093 -39.242601
2 0 0 2 -40.043812 -140.334409 -140.334409 240.625006
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000189 0.000040 -0.000002
3 O -1.650799 0.155118 -0.235344 -0.000113 -0.000008 -0.000029
4 Si 1.480794 0.385552 -0.438168 0.000155 -0.000060 0.000100
5 C 2.825987 1.696788 2.579597 -0.000099 0.000026 0.000047
6 C 2.918651 -2.799536 -1.088711 -0.000113 -0.000058 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000027 0.000048 -0.000054
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000001 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000027 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000020
13 H 2.509736 0.433684 4.178883 0.000064 -0.000016 -0.000032
14 H 1.982891 3.521879 3.037305 0.000023 -0.000029 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000004 -0.000026
16 H 2.599018 -4.122063 0.461109 0.000058 0.000033 0.000007
17 H 4.959593 -2.637568 -1.345615 -0.000037 0.000026 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000018 0.000024
19 H 1.166392 4.429155 -2.780997 0.000020 -0.000012 0.000000
20 H 1.248132 1.846462 -4.883082 0.000044 -0.000010 0.000007
21 H 4.060964 2.908896 -3.440041 -0.000052 0.000019 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 46.92 |
----------------------------------------
| WALL | 0.05 | 46.99 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -563.89156801 -1.3D-06 0.00009 0.00002 0.00058 0.00177 2173.3
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 1.51756 0.00009
2 Stretch 1 8 1.09126 -0.00004
3 Stretch 1 9 1.08978 -0.00003
4 Stretch 1 10 1.08978 -0.00003
5 Stretch 2 3 1.42330 -0.00003
6 Stretch 2 11 1.09528 -0.00004
7 Stretch 2 12 1.09525 -0.00004
8 Stretch 3 4 1.66511 0.00007
9 Stretch 4 5 1.88106 -0.00004
10 Stretch 4 6 1.88103 -0.00004
11 Stretch 4 7 1.87102 0.00007
12 Stretch 5 13 1.09133 -0.00003
13 Stretch 5 14 1.09109 -0.00004
14 Stretch 5 15 1.09190 -0.00003
15 Stretch 6 16 1.09134 -0.00003
16 Stretch 6 17 1.09191 -0.00003
17 Stretch 6 18 1.09108 -0.00004
18 Stretch 7 19 1.09071 -0.00002
19 Stretch 7 20 1.09071 -0.00002
20 Stretch 7 21 1.09140 -0.00005
21 Bend 1 2 3 109.33315 -0.00000
22 Bend 1 2 11 109.93341 -0.00001
23 Bend 1 2 12 109.93831 -0.00001
24 Bend 2 1 8 110.40004 -0.00003
25 Bend 2 1 9 110.53628 0.00002
26 Bend 2 1 10 110.53204 0.00002
27 Bend 2 3 4 125.02306 -0.00001
28 Bend 3 2 11 110.09559 0.00002
29 Bend 3 2 12 110.08996 0.00002
30 Bend 3 4 5 110.42095 0.00000
31 Bend 3 4 6 110.41087 0.00000
32 Bend 3 4 7 104.69885 -0.00000
33 Bend 4 5 13 111.98670 0.00001
34 Bend 4 5 14 111.11460 0.00001
35 Bend 4 5 15 110.62553 -0.00003
36 Bend 4 6 16 111.98636 0.00001
37 Bend 4 6 17 110.64325 -0.00003
38 Bend 4 6 18 111.09741 0.00001
39 Bend 4 7 19 110.85500 0.00000
40 Bend 4 7 20 110.88516 -0.00000
41 Bend 4 7 21 111.22822 0.00002
42 Bend 5 4 6 109.44008 0.00000
43 Bend 5 4 7 110.90511 0.00000
44 Bend 6 4 7 110.89691 -0.00000
45 Bend 8 1 9 108.51834 0.00000
46 Bend 8 1 10 108.51900 0.00000
47 Bend 9 1 10 108.26499 -0.00001
48 Bend 11 2 12 107.43080 -0.00001
49 Bend 13 5 14 107.89571 0.00001
50 Bend 13 5 15 107.28830 -0.00000
51 Bend 14 5 15 107.74201 0.00000
52 Bend 16 6 17 107.28950 -0.00000
53 Bend 16 6 18 107.89223 0.00001
54 Bend 17 6 18 107.74436 0.00000
55 Bend 19 7 20 107.81255 0.00001
56 Bend 19 7 21 107.96359 -0.00001
57 Bend 20 7 21 107.95674 -0.00001
58 Torsion 1 2 3 4 179.97924 -0.00000
59 Torsion 2 3 4 5 -60.27393 0.00001
60 Torsion 2 3 4 6 60.88896 0.00001
61 Torsion 2 3 4 7 -179.69991 0.00001
62 Torsion 3 2 1 8 -179.97409 0.00000
63 Torsion 3 2 1 9 59.94834 0.00001
64 Torsion 3 2 1 10 -59.89843 -0.00001
65 Torsion 3 4 5 13 64.20947 0.00002
66 Torsion 3 4 5 14 -56.53110 -0.00000
67 Torsion 3 4 5 15 -176.15997 0.00001
68 Torsion 3 4 6 16 -64.05514 -0.00002
69 Torsion 3 4 6 17 176.30099 -0.00001
70 Torsion 3 4 6 18 56.66872 0.00000
71 Torsion 3 4 7 19 59.37419 -0.00000
72 Torsion 3 4 7 20 -60.34395 -0.00001
73 Torsion 3 4 7 21 179.50933 -0.00000
74 Torsion 4 3 2 11 -59.15130 -0.00001
75 Torsion 4 3 2 12 59.10727 0.00000
76 Torsion 5 4 6 16 57.68922 -0.00002
77 Torsion 5 4 6 17 -61.95466 -0.00000
78 Torsion 5 4 6 18 178.41308 0.00000
79 Torsion 5 4 7 19 -59.72593 -0.00000
80 Torsion 5 4 7 20 -179.44407 -0.00001
81 Torsion 5 4 7 21 60.40922 -0.00000
82 Torsion 6 4 5 13 -57.52882 0.00002
83 Torsion 6 4 5 14 -178.26939 -0.00000
84 Torsion 6 4 5 15 62.10174 0.00000
85 Torsion 6 4 7 19 178.45813 -0.00000
86 Torsion 6 4 7 20 58.73999 -0.00001
87 Torsion 6 4 7 21 -61.40673 -0.00001
88 Torsion 7 4 5 13 179.80680 0.00002
89 Torsion 7 4 5 14 59.06623 -0.00000
90 Torsion 7 4 5 15 -60.56264 0.00000
91 Torsion 7 4 6 16 -179.64152 -0.00002
92 Torsion 7 4 6 17 60.71460 -0.00000
93 Torsion 7 4 6 18 -58.91766 0.00000
94 Torsion 8 1 2 11 59.05782 -0.00001
95 Torsion 8 1 2 12 -59.00989 0.00001
96 Torsion 9 1 2 11 -61.01976 -0.00001
97 Torsion 9 1 2 12 -179.08746 0.00002
98 Torsion 10 1 2 11 179.13348 -0.00002
99 Torsion 10 1 2 12 61.06578 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -563.89156801 -1.3D-06 0.00009 0.00002 0.00058 0.00177 2173.3
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 1.51756 0.00009
2 Stretch 1 8 1.09126 -0.00004
3 Stretch 1 9 1.08978 -0.00003
4 Stretch 1 10 1.08978 -0.00003
5 Stretch 2 3 1.42330 -0.00003
6 Stretch 2 11 1.09528 -0.00004
7 Stretch 2 12 1.09525 -0.00004
8 Stretch 3 4 1.66511 0.00007
9 Stretch 4 5 1.88106 -0.00004
10 Stretch 4 6 1.88103 -0.00004
11 Stretch 4 7 1.87102 0.00007
12 Stretch 5 13 1.09133 -0.00003
13 Stretch 5 14 1.09109 -0.00004
14 Stretch 5 15 1.09190 -0.00003
15 Stretch 6 16 1.09134 -0.00003
16 Stretch 6 17 1.09191 -0.00003
17 Stretch 6 18 1.09108 -0.00004
18 Stretch 7 19 1.09071 -0.00002
19 Stretch 7 20 1.09071 -0.00002
20 Stretch 7 21 1.09140 -0.00005
21 Bend 1 2 3 109.33315 -0.00000
22 Bend 1 2 11 109.93341 -0.00001
23 Bend 1 2 12 109.93831 -0.00001
24 Bend 2 1 8 110.40004 -0.00003
25 Bend 2 1 9 110.53628 0.00002
26 Bend 2 1 10 110.53204 0.00002
27 Bend 2 3 4 125.02306 -0.00001
28 Bend 3 2 11 110.09559 0.00002
29 Bend 3 2 12 110.08996 0.00002
30 Bend 3 4 5 110.42095 0.00000
31 Bend 3 4 6 110.41087 0.00000
32 Bend 3 4 7 104.69885 -0.00000
33 Bend 4 5 13 111.98670 0.00001
34 Bend 4 5 14 111.11460 0.00001
35 Bend 4 5 15 110.62553 -0.00003
36 Bend 4 6 16 111.98636 0.00001
37 Bend 4 6 17 110.64325 -0.00003
38 Bend 4 6 18 111.09741 0.00001
39 Bend 4 7 19 110.85500 0.00000
40 Bend 4 7 20 110.88516 -0.00000
41 Bend 4 7 21 111.22822 0.00002
42 Bend 5 4 6 109.44008 0.00000
43 Bend 5 4 7 110.90511 0.00000
44 Bend 6 4 7 110.89691 -0.00000
45 Bend 8 1 9 108.51834 0.00000
46 Bend 8 1 10 108.51900 0.00000
47 Bend 9 1 10 108.26499 -0.00001
48 Bend 11 2 12 107.43080 -0.00001
49 Bend 13 5 14 107.89571 0.00001
50 Bend 13 5 15 107.28830 -0.00000
51 Bend 14 5 15 107.74201 0.00000
52 Bend 16 6 17 107.28950 -0.00000
53 Bend 16 6 18 107.89223 0.00001
54 Bend 17 6 18 107.74436 0.00000
55 Bend 19 7 20 107.81255 0.00001
56 Bend 19 7 21 107.96359 -0.00001
57 Bend 20 7 21 107.95674 -0.00001
58 Torsion 1 2 3 4 179.97924 -0.00000
59 Torsion 2 3 4 5 -60.27393 0.00001
60 Torsion 2 3 4 6 60.88896 0.00001
61 Torsion 2 3 4 7 -179.69991 0.00001
62 Torsion 3 2 1 8 -179.97409 0.00000
63 Torsion 3 2 1 9 59.94834 0.00001
64 Torsion 3 2 1 10 -59.89843 -0.00001
65 Torsion 3 4 5 13 64.20947 0.00002
66 Torsion 3 4 5 14 -56.53110 -0.00000
67 Torsion 3 4 5 15 -176.15997 0.00001
68 Torsion 3 4 6 16 -64.05514 -0.00002
69 Torsion 3 4 6 17 176.30099 -0.00001
70 Torsion 3 4 6 18 56.66872 0.00000
71 Torsion 3 4 7 19 59.37419 -0.00000
72 Torsion 3 4 7 20 -60.34395 -0.00001
73 Torsion 3 4 7 21 179.50933 -0.00000
74 Torsion 4 3 2 11 -59.15130 -0.00001
75 Torsion 4 3 2 12 59.10727 0.00000
76 Torsion 5 4 6 16 57.68922 -0.00002
77 Torsion 5 4 6 17 -61.95466 -0.00000
78 Torsion 5 4 6 18 178.41308 0.00000
79 Torsion 5 4 7 19 -59.72593 -0.00000
80 Torsion 5 4 7 20 -179.44407 -0.00001
81 Torsion 5 4 7 21 60.40922 -0.00000
82 Torsion 6 4 5 13 -57.52882 0.00002
83 Torsion 6 4 5 14 -178.26939 -0.00000
84 Torsion 6 4 5 15 62.10174 0.00000
85 Torsion 6 4 7 19 178.45813 -0.00000
86 Torsion 6 4 7 20 58.73999 -0.00001
87 Torsion 6 4 7 21 -61.40673 -0.00001
88 Torsion 7 4 5 13 179.80680 0.00002
89 Torsion 7 4 5 14 59.06623 -0.00000
90 Torsion 7 4 5 15 -60.56264 0.00000
91 Torsion 7 4 6 16 -179.64152 -0.00002
92 Torsion 7 4 6 17 60.71460 -0.00000
93 Torsion 7 4 6 18 -58.91766 0.00000
94 Torsion 8 1 2 11 59.05782 -0.00001
95 Torsion 8 1 2 12 -59.00989 0.00001
96 Torsion 9 1 2 11 -61.01976 -0.00001
97 Torsion 9 1 2 12 -179.08746 0.00002
98 Torsion 10 1 2 11 179.13348 -0.00002
99 Torsion 10 1 2 12 61.06578 0.00001
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 -3.06795830 -0.55545756 0.60831920
2 C 6.0000 -1.57445145 -0.70490103 0.83211761
3 O 8.0000 -0.87356527 0.08208476 -0.12453888
4 Si 14.0000 0.78360249 0.20402527 -0.23186849
5 C 6.0000 1.49544796 0.89790144 1.36506408
6 C 6.0000 1.54448372 -1.48145070 -0.57612125
7 C 6.0000 1.08194146 1.37522939 -1.66015374
8 H 1.0000 -3.62293024 -1.15232058 1.33399333
9 H 1.0000 -3.33957981 -0.88790717 -0.39334140
10 H 1.0000 -3.36810464 0.48669010 0.71542320
11 H 1.0000 -1.28615004 -1.75731186 0.73747288
12 H 1.0000 -1.31478686 -0.38353665 1.84644995
13 H 1.0000 1.32809519 0.22949579 2.21136984
14 H 1.0000 1.04930059 1.86369826 1.60727282
15 H 1.0000 2.57387420 1.04291096 1.27440526
16 H 1.0000 1.37534097 -2.18130217 0.24400862
17 H 1.0000 2.62450398 -1.39574106 -0.71206861
18 H 1.0000 1.12900168 -1.92193856 -1.48375621
19 H 1.0000 0.61722825 2.34380827 -1.47164039
20 H 1.0000 0.66048322 0.97710578 -2.58401603
21 H 1.0000 2.14896973 1.53932139 -1.82039135
Atomic Mass
-----------
C 12.000000
O 15.994910
Si 27.976930
H 1.007825
Effective nuclear repulsion energy (a.u.) 404.5409714080
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.7097520697 -0.9374293832 1.2813616570
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 1.51756 -0.00057
2 Stretch 1 8 1.09126 -0.00235
3 Stretch 1 9 1.08978 -0.00532
4 Stretch 1 10 1.08978 -0.00517
5 Stretch 2 3 1.42330 -0.00065
6 Stretch 2 11 1.09528 -0.00113
7 Stretch 2 12 1.09525 -0.00144
8 Stretch 3 4 1.66511 -0.01281
9 Stretch 4 5 1.88106 0.00118
10 Stretch 4 6 1.88103 0.00120
11 Stretch 4 7 1.87102 -0.01103
12 Stretch 5 13 1.09133 -0.00253
13 Stretch 5 14 1.09109 -0.00285
14 Stretch 5 15 1.09190 -0.00212
15 Stretch 6 16 1.09134 -0.00251
16 Stretch 6 17 1.09191 -0.00211
17 Stretch 6 18 1.09108 -0.00287
18 Stretch 7 19 1.09071 -0.00321
19 Stretch 7 20 1.09071 -0.00322
20 Stretch 7 21 1.09140 -0.00257
21 Bend 1 2 3 109.33315 1.10453
22 Bend 1 2 11 109.93341 0.72710
23 Bend 1 2 12 109.93831 0.76908
24 Bend 2 1 8 110.40004 -0.47203
25 Bend 2 1 9 110.53628 -0.07427
26 Bend 2 1 10 110.53204 -0.09228
27 Bend 2 3 4 125.02306 5.49383
28 Bend 3 2 11 110.09559 -0.40556
29 Bend 3 2 12 110.08996 -0.40124
30 Bend 3 4 5 110.42095 -0.61029
31 Bend 3 4 6 110.41087 -0.60416
32 Bend 3 4 7 104.69885 -5.13321
33 Bend 4 5 13 111.98670 1.20212
34 Bend 4 5 14 111.11460 0.57723
35 Bend 4 5 15 110.62553 0.05397
36 Bend 4 6 16 111.98636 1.20057
37 Bend 4 6 17 110.64325 0.06964
38 Bend 4 6 18 111.09741 0.56201
39 Bend 4 7 19 110.85500 0.33222
40 Bend 4 7 20 110.88516 0.35778
41 Bend 4 7 21 111.22822 0.61979
42 Bend 5 4 6 109.44008 0.84059
43 Bend 5 4 7 110.90511 2.77364
44 Bend 6 4 7 110.89691 2.76041
45 Bend 8 1 9 108.51834 -0.31294
46 Bend 8 1 10 108.51900 -0.32000
47 Bend 9 1 10 108.26499 1.30988
48 Bend 11 2 12 107.43080 -1.78439
49 Bend 13 5 14 107.89571 -0.44497
50 Bend 13 5 15 107.28830 -0.91496
51 Bend 14 5 15 107.74201 -0.57433
52 Bend 16 6 17 107.28950 -0.92051
53 Bend 16 6 18 107.89223 -0.44420
54 Bend 17 6 18 107.74436 -0.56815
55 Bend 19 7 20 107.81255 -0.54473
56 Bend 19 7 21 107.96359 -0.41097
57 Bend 20 7 21 107.95674 -0.41616
58 Torsion 1 2 3 4 179.97924 0.02819
59 Torsion 2 3 4 5 -60.27393 -0.25288
60 Torsion 2 3 4 6 60.88896 -0.00525
61 Torsion 2 3 4 7 -179.69991 -0.13450
62 Torsion 3 2 1 8 -179.97409 -0.01241
63 Torsion 3 2 1 9 59.94834 0.73900
64 Torsion 3 2 1 10 -59.89843 -0.78467
65 Torsion 3 4 5 13 64.20947 1.68332
66 Torsion 3 4 5 14 -56.53110 1.04905
67 Torsion 3 4 5 15 -176.15997 1.35737
68 Torsion 3 4 6 16 -64.05514 -1.70383
69 Torsion 3 4 6 17 176.30099 -1.38063
70 Torsion 3 4 6 18 56.66872 -1.08042
71 Torsion 3 4 7 19 59.37419 -0.03465
72 Torsion 3 4 7 20 -60.34395 0.19746
73 Torsion 3 4 7 21 179.50933 0.07607
74 Torsion 4 3 2 11 -59.15130 1.36542
75 Torsion 4 3 2 12 59.10727 -1.36266
76 Torsion 5 4 6 16 57.68922 -2.29768
77 Torsion 5 4 6 17 -61.95466 -1.97447
78 Torsion 5 4 6 18 178.41308 -1.67427
79 Torsion 5 4 7 19 -59.72593 2.16638
80 Torsion 5 4 7 20 -179.44407 2.39849
81 Torsion 5 4 7 21 60.40922 2.27710
82 Torsion 6 4 5 13 -57.52882 2.27339
83 Torsion 6 4 5 14 -178.26939 1.63912
84 Torsion 6 4 5 15 62.10174 1.94744
85 Torsion 6 4 7 19 178.45813 -2.23518
86 Torsion 6 4 7 20 58.73999 -2.00307
87 Torsion 6 4 7 21 -61.40673 -2.12446
88 Torsion 7 4 5 13 179.80680 -3.27489
89 Torsion 7 4 5 14 59.06623 -3.90916
90 Torsion 7 4 5 15 -60.56264 -3.60084
91 Torsion 7 4 6 16 -179.64152 3.25871
92 Torsion 7 4 6 17 60.71460 3.58192
93 Torsion 7 4 6 18 -58.91766 3.88212
94 Torsion 8 1 2 11 59.05782 -0.63643
95 Torsion 8 1 2 12 -59.00989 0.64145
96 Torsion 9 1 2 11 -61.01976 0.11498
97 Torsion 9 1 2 12 -179.08746 1.39286
98 Torsion 10 1 2 11 179.13348 -1.40868
99 Torsion 10 1 2 12 61.06578 -0.13080
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.86777 | 1.51756
3 O | 2 C | 2.68964 | 1.42330
4 Si | 3 O | 3.14660 | 1.66511
5 C | 4 Si | 3.55469 | 1.88106
6 C | 4 Si | 3.55463 | 1.88103
7 C | 4 Si | 3.53572 | 1.87102
8 H | 1 C | 2.06218 | 1.09126
9 H | 1 C | 2.05939 | 1.08978
10 H | 1 C | 2.05939 | 1.08978
11 H | 2 C | 2.06978 | 1.09528
12 H | 2 C | 2.06972 | 1.09525
13 H | 5 C | 2.06232 | 1.09133
14 H | 5 C | 2.06186 | 1.09109
15 H | 5 C | 2.06340 | 1.09190
16 H | 6 C | 2.06233 | 1.09134
17 H | 6 C | 2.06341 | 1.09191
18 H | 6 C | 2.06184 | 1.09108
19 H | 7 C | 2.06114 | 1.09071
20 H | 7 C | 2.06115 | 1.09071
21 H | 7 C | 2.06244 | 1.09140
------------------------------------------------------------------------------
number of included internuclear distances: 20
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 8 H | 110.40
2 C | 1 C | 9 H | 110.54
2 C | 1 C | 10 H | 110.53
8 H | 1 C | 9 H | 108.52
8 H | 1 C | 10 H | 108.52
9 H | 1 C | 10 H | 108.26
1 C | 2 C | 3 O | 109.33
1 C | 2 C | 11 H | 109.93
1 C | 2 C | 12 H | 109.94
3 O | 2 C | 11 H | 110.10
3 O | 2 C | 12 H | 110.09
11 H | 2 C | 12 H | 107.43
2 C | 3 O | 4 Si | 125.02
3 O | 4 Si | 5 C | 110.42
3 O | 4 Si | 6 C | 110.41
3 O | 4 Si | 7 C | 104.70
5 C | 4 Si | 6 C | 109.44
5 C | 4 Si | 7 C | 110.91
6 C | 4 Si | 7 C | 110.90
4 Si | 5 C | 13 H | 111.99
4 Si | 5 C | 14 H | 111.11
4 Si | 5 C | 15 H | 110.63
13 H | 5 C | 14 H | 107.90
13 H | 5 C | 15 H | 107.29
14 H | 5 C | 15 H | 107.74
4 Si | 6 C | 16 H | 111.99
4 Si | 6 C | 17 H | 110.64
4 Si | 6 C | 18 H | 111.10
16 H | 6 C | 17 H | 107.29
16 H | 6 C | 18 H | 107.89
17 H | 6 C | 18 H | 107.74
4 Si | 7 C | 19 H | 110.86
4 Si | 7 C | 20 H | 110.89
4 Si | 7 C | 21 H | 111.23
19 H | 7 C | 20 H | 107.81
19 H | 7 C | 21 H | 107.96
20 H | 7 C | 21 H | 107.96
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
Task times cpu: 2165.6s wall: 2173.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 2176.4
Time prior to 1st pass: 2176.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249270
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -563.8915682302 -9.68D+02 1.23D-06 1.23D-08 2200.9
d= 0,ls=0.0,diis 2 -563.8915682286 1.62D-09 8.40D-07 2.27D-08 2225.5
Total DFT energy = -563.891568228566
One electron energy = -1575.407779740578
Coulomb energy = 669.050425495983
Exchange-Corr. energy = -62.075185391941
Nuclear repulsion energy = 404.540971407971
Numeric. integr. density = 65.999992936895
Total iterative time = 49.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609379D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911039D+01
MO Center= -8.7D-01, 8.2D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552743 3 O s 60 0.463122 3 O s
68 0.042966 3 O s 72 -0.029156 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022167D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565322 2 C s 31 0.453082 2 C s
39 0.088211 2 C s 109 -0.025631 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.015996D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565156 1 C s 2 0.453105 1 C s
10 0.067182 1 C s 6 0.031503 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014582D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453063 5 C s
134 0.070502 5 C s 130 0.027911 5 C s
Vector 6 Occ=2.000000D+00 E=-1.014578D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453064 6 C s
163 0.070399 6 C s 159 0.027942 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014324D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565159 7 C s 184 0.453079 7 C s
192 0.069468 7 C s 188 0.028202 7 C s
Vector 8 Occ=2.000000D+00 E=-5.263641D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566471 4 Si s 90 0.540477 4 Si s
89 -0.304228 4 Si s 88 -0.117009 4 Si s
93 0.046416 4 Si s 109 0.026071 4 Si s
92 0.025087 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.623358D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.684577 4 Si px 94 0.401906 4 Si px
100 0.063979 4 Si px 98 0.050685 4 Si py
99 -0.043328 4 Si pz 95 0.029763 4 Si py
109 0.029658 4 Si s 96 -0.025446 4 Si pz
Vector 10 Occ=2.000000D+00 E=-3.621186D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.538327 4 Si pz 98 -0.423310 4 Si py
96 0.316153 4 Si pz 95 -0.248606 4 Si py
97 0.065453 4 Si px 102 0.049612 4 Si pz
101 -0.039020 4 Si py 94 0.038427 4 Si px
109 0.025842 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.621092D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.539986 4 Si py 99 0.426198 4 Si pz
95 0.317088 4 Si py 96 0.250270 4 Si pz
101 0.049434 4 Si py 102 0.039011 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.000270D+00
MO Center= -9.0D-01, -6.2D-02, 5.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.505845 3 O s 68 0.381424 3 O s
60 -0.172703 3 O s 35 0.145470 2 C s
93 0.129169 4 Si s 59 -0.112086 3 O s
39 0.087001 2 C s 72 -0.077498 3 O s
31 -0.065031 2 C s 91 -0.057010 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.509126D-01
MO Center= -2.1D+00, -5.1D-01, 5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.333235 1 C s 35 0.289254 2 C s
68 -0.143956 3 O s 64 -0.134303 3 O s
10 0.130282 1 C s 2 -0.124072 1 C s
93 -0.122264 4 Si s 31 -0.101118 2 C s
92 -0.087516 4 Si s 1 -0.083208 1 C s
Vector 14 Occ=2.000000D+00 E=-7.116456D-01
MO Center= 1.1D+00, 1.4D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.245018 5 C s 159 0.244591 6 C s
188 0.223820 7 C s 92 0.187090 4 Si s
91 -0.107792 4 Si s 134 0.106161 5 C s
163 0.106042 6 C s 6 0.102419 1 C s
192 0.095516 7 C s 126 -0.089292 5 C s
Vector 15 Occ=2.000000D+00 E=-6.815435D-01
MO Center= 1.6D+00, -2.9D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.326877 5 C s 159 -0.321244 6 C s
126 -0.117349 5 C s 155 0.115341 6 C s
134 0.113827 5 C s 163 -0.111968 6 C s
125 -0.078035 5 C s 283 0.077411 15 H s
154 0.076699 6 C s 273 0.077025 14 H s
Vector 16 Occ=2.000000D+00 E=-6.805655D-01
MO Center= 1.2D+00, 8.4D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.378350 7 C s 159 -0.185555 6 C s
130 -0.175014 5 C s 184 -0.135972 7 C s
192 0.130264 7 C s 183 -0.090403 7 C s
343 0.090321 21 H s 323 0.088350 19 H s
333 0.088302 20 H s 322 0.076750 19 H s
Vector 17 Occ=2.000000D+00 E=-6.149079D-01
MO Center= -2.0D+00, -5.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.315650 2 C s 6 -0.274727 1 C s
68 -0.137529 3 O s 93 -0.133061 4 Si s
64 -0.112020 3 O s 31 -0.106538 2 C s
243 0.099372 11 H s 253 0.099358 12 H s
2 0.096438 1 C s 10 -0.089827 1 C s
Vector 18 Occ=2.000000D+00 E=-5.147752D-01
MO Center= -7.4D-01, -2.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242520 4 Si s 65 0.232540 3 O px
92 0.223147 4 Si s 69 0.218132 3 O px
109 0.168794 4 Si s 61 0.157993 3 O px
38 0.148670 2 C pz 91 -0.147402 4 Si s
37 -0.119934 2 C py 34 0.102540 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.713209D-01
MO Center= -1.7D+00, -5.9D-01, 6.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.183185 2 C py 38 0.147862 2 C pz
243 -0.143006 11 H s 253 0.142997 12 H s
33 0.129686 2 C py 8 0.111791 1 C py
66 0.112247 3 O py 34 0.104681 2 C pz
242 -0.101915 11 H s 252 0.101907 12 H s
Vector 20 Occ=2.000000D+00 E=-4.315409D-01
MO Center= 8.3D-01, 1.4D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.292719 4 Si s 109 0.250081 4 Si s
91 -0.149255 4 Si s 161 0.140046 6 C py
133 -0.131976 5 C pz 103 0.119013 4 Si px
138 -0.107320 5 C s 165 0.107836 6 C py
167 -0.107351 6 C s 137 -0.101922 5 C pz
Vector 21 Occ=2.000000D+00 E=-4.231113D-01
MO Center= -5.2D-01, -2.5D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.174992 2 C px 7 -0.156237 1 C px
67 0.141730 3 O pz 71 0.121611 3 O pz
32 0.118592 2 C px 66 -0.113537 3 O py
40 0.110518 2 C px 3 -0.108302 1 C px
162 0.102261 6 C pz 132 -0.098371 5 C py
Vector 22 Occ=2.000000D+00 E=-4.107310D-01
MO Center= 9.8D-01, 6.4D-01, -7.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.157880 7 C py 333 -0.150580 20 H s
323 0.149042 19 H s 191 0.128726 7 C pz
186 0.113776 7 C py 332 -0.105245 20 H s
162 0.104165 6 C pz 322 0.104220 19 H s
194 0.099649 7 C py 263 -0.098414 13 H s
Vector 23 Occ=2.000000D+00 E=-4.060362D-01
MO Center= 8.6D-01, -2.0D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.145458 14 H s 313 0.144753 18 H s
162 -0.142268 6 C pz 132 0.137294 5 C py
131 -0.108209 5 C px 160 -0.104232 6 C px
158 -0.102513 6 C pz 272 0.102735 14 H s
312 0.102241 18 H s 128 0.099239 5 C py
Vector 24 Occ=2.000000D+00 E=-4.048513D-01
MO Center= -2.1D-01, -7.9D-02, 9.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.152507 8 H s 92 0.138813 4 Si s
189 -0.131359 7 C px 343 -0.124722 21 H s
7 0.112670 1 C px 212 -0.109603 8 H s
9 -0.105202 1 C pz 283 -0.101566 15 H s
303 -0.100913 17 H s 160 -0.098653 6 C px
Vector 25 Occ=2.000000D+00 E=-3.957855D-01
MO Center= 1.2D+00, -3.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.173542 6 C px 131 0.172325 5 C px
303 -0.165391 17 H s 283 0.163445 15 H s
156 -0.124173 6 C px 127 0.123324 5 C px
164 -0.117434 6 C px 302 -0.117427 17 H s
135 0.116775 5 C px 282 0.116049 15 H s
Vector 26 Occ=2.000000D+00 E=-3.874268D-01
MO Center= 7.2D-01, 5.7D-01, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.208195 7 C px 343 0.175638 21 H s
185 0.147855 7 C px 193 0.147092 7 C px
342 0.128986 21 H s 36 -0.119779 2 C px
7 0.095511 1 C px 40 -0.094666 2 C px
131 -0.087796 5 C px 283 -0.086061 15 H s
Vector 27 Occ=2.000000D+00 E=-3.837327D-01
MO Center= 1.2D+00, 3.3D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.158516 6 C pz 132 0.150288 5 C py
190 -0.139433 7 C py 333 0.131428 20 H s
323 -0.129799 19 H s 313 -0.121492 18 H s
273 0.120772 14 H s 166 0.119866 6 C pz
263 -0.114940 13 H s 293 0.114947 16 H s
Vector 28 Occ=2.000000D+00 E=-3.745817D-01
MO Center= -1.5D+00, -2.7D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.176388 8 H s 9 0.161645 1 C pz
8 -0.130994 1 C py 212 0.123751 8 H s
92 0.122961 4 Si s 65 -0.117169 3 O px
5 0.116255 1 C pz 69 -0.114487 3 O px
13 0.108865 1 C pz 233 -0.102149 10 H s
Vector 29 Occ=2.000000D+00 E=-3.691682D-01
MO Center= -1.9D+00, -3.2D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174194 1 C py 223 -0.163877 9 H s
233 0.163583 10 H s 9 0.140919 1 C pz
4 0.124272 1 C py 222 -0.120333 9 H s
232 0.120126 10 H s 12 0.119505 1 C py
66 -0.116576 3 O py 70 -0.110916 3 O py
Vector 30 Occ=2.000000D+00 E=-3.185428D-01
MO Center= -3.0D-01, 2.6D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.217933 3 O px 65 0.197177 3 O px
191 -0.158073 7 C pz 7 0.144601 1 C px
61 0.134639 3 O px 72 -0.132159 3 O s
105 0.131531 4 Si pz 190 0.129200 7 C py
195 -0.125106 7 C pz 36 -0.120510 2 C px
Vector 31 Occ=2.000000D+00 E=-3.159124D-01
MO Center= 3.8D-01, -1.8D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.162980 6 C py 104 0.150484 4 Si py
133 -0.145884 5 C pz 165 -0.129817 6 C py
105 0.121270 4 Si pz 66 0.120149 3 O py
70 0.119404 3 O py 137 -0.116397 5 C pz
157 -0.106984 6 C py 101 0.100173 4 Si py
Vector 32 Occ=2.000000D+00 E=-2.901786D-01
MO Center= 2.1D-01, 2.3D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.205075 2 C s 69 -0.173982 3 O px
65 -0.161579 3 O px 71 -0.151918 3 O pz
14 -0.150126 1 C s 67 -0.145637 3 O pz
191 -0.145919 7 C pz 195 -0.122427 7 C pz
190 0.119555 7 C py 70 0.118495 3 O py
Vector 33 Occ=2.000000D+00 E=-2.697474D-01
MO Center= -1.9D-01, -1.7D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.252831 3 O py 66 0.251373 3 O py
67 0.202674 3 O pz 71 0.203683 3 O pz
62 0.173756 3 O py 63 0.140085 3 O pz
161 0.129443 6 C py 133 0.121698 5 C pz
120 -0.111409 4 Si dxy 165 0.107558 6 C py
Vector 34 Occ=0.000000D+00 E=-1.341967D-02
MO Center= 1.0D+00, -3.0D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.040047 4 Si s 14 1.457713 1 C s
285 -1.078619 15 H s 305 -1.081905 17 H s
265 -0.938725 13 H s 295 -0.935101 16 H s
345 -0.910121 21 H s 110 0.817154 4 Si px
275 -0.791162 14 H s 315 -0.785519 18 H s
Vector 35 Occ=0.000000D+00 E= 3.101482D-03
MO Center= -1.3D+00, -5.1D-01, 6.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.846035 1 C s 109 -3.953583 4 Si s
215 -1.409019 8 H s 345 1.366928 21 H s
110 -1.137907 4 Si px 285 1.110872 15 H s
305 1.116247 17 H s 196 -1.040945 7 C s
245 -0.920821 11 H s 255 -0.920757 12 H s
Vector 36 Occ=0.000000D+00 E= 9.304069D-03
MO Center= 6.7D-01, -4.0D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -2.861509 6 C s 138 2.820691 5 C s
275 -1.646876 14 H s 315 1.638305 18 H s
295 0.990897 16 H s 305 0.993224 17 H s
285 -0.984707 15 H s 265 -0.964040 13 H s
111 0.945868 4 Si py 245 0.791777 11 H s
Vector 37 Occ=0.000000D+00 E= 9.840861D-03
MO Center= -4.7D-01, 2.0D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.529340 1 C s 43 -2.287985 2 C s
196 2.169986 7 C s 325 -1.458120 19 H s
335 -1.459628 20 H s 265 1.284535 13 H s
295 1.257566 16 H s 138 -1.246967 5 C s
167 -1.157563 6 C s 225 -1.154949 9 H s
Vector 38 Occ=0.000000D+00 E= 2.697951D-02
MO Center= 8.0D-01, 1.4D-01, -1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.713864 1 C s 43 -4.602854 2 C s
109 4.432368 4 Si s 196 -4.124825 7 C s
285 -2.432314 15 H s 305 -2.420059 17 H s
245 1.251210 11 H s 255 1.256477 12 H s
325 1.195553 19 H s 335 1.189376 20 H s
Vector 39 Occ=0.000000D+00 E= 3.026549D-02
MO Center= 3.6D-02, 1.5D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
345 2.811792 21 H s 215 2.308338 8 H s
112 2.205910 4 Si pz 109 2.172767 4 Si s
275 -2.081360 14 H s 315 -2.066580 18 H s
196 -1.793931 7 C s 111 -1.783916 4 Si py
14 -1.521231 1 C s 44 -1.451898 2 C px
Vector 40 Occ=0.000000D+00 E= 3.490367D-02
MO Center= -2.5D-01, -3.3D-01, 3.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.650502 6 C s 138 3.587252 5 C s
245 -2.409591 11 H s 255 2.417319 12 H s
305 2.206671 17 H s 285 -2.193368 15 H s
225 -1.725112 9 H s 235 1.691079 10 H s
265 -1.286128 13 H s 295 1.264100 16 H s
Vector 41 Occ=0.000000D+00 E= 3.859962D-02
MO Center= 2.1D-01, 3.6D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.769207 19 H s 335 -2.766355 20 H s
138 2.471932 5 C s 167 -2.376444 6 C s
315 -1.906847 18 H s 275 1.858916 14 H s
255 -1.829629 12 H s 245 1.805153 11 H s
111 -1.743894 4 Si py 112 -1.432283 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.136702D-02
MO Center= 1.5D-02, -4.9D-01, 6.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.932444 1 C s 43 -6.814409 2 C s
44 2.771617 2 C px 265 -2.546616 13 H s
295 -2.485405 16 H s 109 -2.349283 4 Si s
275 2.204454 14 H s 315 2.177334 18 H s
245 1.829758 11 H s 255 1.804879 12 H s
Vector 43 Occ=0.000000D+00 E= 5.016181D-02
MO Center= -1.4D+00, -5.0D-01, 6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.734377 4 Si s 43 -8.104903 2 C s
215 -3.643173 8 H s 14 3.611286 1 C s
196 -3.136433 7 C s 275 -2.382672 14 H s
315 -2.328470 18 H s 255 1.479625 12 H s
245 1.430647 11 H s 225 1.231561 9 H s
Vector 44 Occ=0.000000D+00 E= 5.923581D-02
MO Center= 4.9D-01, 5.4D-01, -6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.757414 4 Si s 43 -6.118364 2 C s
345 -4.251898 21 H s 14 3.599826 1 C s
167 -2.963837 6 C s 138 -2.938077 5 C s
112 2.178946 4 Si pz 295 -2.171638 16 H s
265 -2.116692 13 H s 215 2.062394 8 H s
Vector 45 Occ=0.000000D+00 E= 6.290163D-02
MO Center= 2.7D-01, -6.8D-02, 7.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.861674 17 H s 285 3.824014 15 H s
225 -2.369005 9 H s 235 2.356556 10 H s
275 -1.822158 14 H s 315 1.822974 18 H s
295 1.661258 16 H s 265 -1.643533 13 H s
168 1.375420 6 C px 139 -1.365758 5 C px
Vector 46 Occ=0.000000D+00 E= 7.115076D-02
MO Center= 1.6D-01, 6.1D-01, -7.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.824801 20 H s 325 -3.787915 19 H s
315 -3.643157 18 H s 275 3.624285 14 H s
255 -2.173406 12 H s 245 2.154507 11 H s
138 -1.989763 5 C s 167 1.866741 6 C s
265 -1.716090 13 H s 295 1.699543 16 H s
Vector 47 Occ=0.000000D+00 E= 7.178529D-02
MO Center= 3.3D-01, -6.0D-02, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.825236 4 Si s 43 2.649578 2 C s
72 -2.434443 3 O s 110 -1.878449 4 Si px
295 1.568327 16 H s 345 1.551380 21 H s
265 1.470318 13 H s 285 -1.447495 15 H s
305 -1.415906 17 H s 106 -1.406095 4 Si px
Vector 48 Occ=0.000000D+00 E= 7.342985D-02
MO Center= 1.7D+00, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 30.708424 4 Si s 138 -7.253192 5 C s
167 -7.154811 6 C s 110 5.896474 4 Si px
196 -4.113018 7 C s 285 -3.966913 15 H s
305 -3.923528 17 H s 14 -3.209579 1 C s
345 -2.135881 21 H s 169 -1.966626 6 C py
Vector 49 Occ=0.000000D+00 E= 7.636308D-02
MO Center= -4.6D-01, -7.8D-01, 9.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.738876 11 H s 255 -4.726681 12 H s
265 4.483067 13 H s 295 -4.383134 16 H s
225 -3.043586 9 H s 235 3.048569 10 H s
167 2.611296 6 C s 45 2.299756 2 C py
138 -2.192486 5 C s 46 1.801619 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.250469D-02
MO Center= -3.8D-01, -2.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.978476 4 Si s 110 4.716298 4 Si px
43 4.386414 2 C s 14 -3.596164 1 C s
345 -2.845559 21 H s 196 -2.624179 7 C s
46 -2.505789 2 C pz 138 -2.255463 5 C s
167 -2.190582 6 C s 45 2.013575 2 C py
Vector 51 Occ=0.000000D+00 E= 9.242690D-02
MO Center= 2.2D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 12.445641 4 Si pz 111 -10.041511 4 Si py
109 8.381898 4 Si s 14 -7.041871 1 C s
44 -3.978677 2 C px 167 -3.977433 6 C s
196 3.950836 7 C s 138 -3.925593 5 C s
335 3.919081 20 H s 325 3.894803 19 H s
Vector 52 Occ=0.000000D+00 E= 9.619610D-02
MO Center= 4.5D-01, -3.5D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.011319 2 C s 110 5.928149 4 Si px
109 3.666291 4 Si s 14 -3.576935 1 C s
345 -3.154865 21 H s 112 -2.953458 4 Si pz
315 -2.172349 18 H s 15 -2.093237 1 C px
111 1.975006 4 Si py 275 -1.851453 14 H s
Vector 53 Occ=0.000000D+00 E= 9.676237D-02
MO Center= -5.0D-02, 3.9D-02, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.969526 4 Si py 112 4.922984 4 Si pz
275 -3.233133 14 H s 315 3.045381 18 H s
295 2.095637 16 H s 265 -1.829338 13 H s
325 -1.812804 19 H s 335 1.812213 20 H s
225 1.089578 9 H s 235 -1.050768 10 H s
Vector 54 Occ=0.000000D+00 E= 1.008338D-01
MO Center= 7.8D-01, 4.7D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.779397 4 Si s 112 4.323589 4 Si pz
138 -4.138405 5 C s 167 -3.866356 6 C s
196 -3.628503 7 C s 110 3.065425 4 Si px
141 2.971776 5 C pz 265 -2.942970 13 H s
169 -2.924448 6 C py 43 -2.873729 2 C s
Vector 55 Occ=0.000000D+00 E= 1.031722D-01
MO Center= 1.5D+00, 4.7D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.243327 6 C s 138 4.996341 5 C s
111 -2.994991 4 Si py 295 -2.547020 16 H s
169 -2.396772 6 C py 112 -2.365324 4 Si pz
285 -2.366661 15 H s 265 2.273315 13 H s
141 -2.208085 5 C pz 305 2.189447 17 H s
Vector 56 Occ=0.000000D+00 E= 1.123246D-01
MO Center= -5.1D-01, -3.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.533857 1 C s 109 11.903657 4 Si s
43 -7.637754 2 C s 15 3.064733 1 C px
44 2.952023 2 C px 245 -2.656696 11 H s
255 -2.582276 12 H s 112 2.233060 4 Si pz
315 -1.981772 18 H s 275 -1.964640 14 H s
Vector 57 Occ=0.000000D+00 E= 1.211222D-01
MO Center= -1.8D+00, -2.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.789957 4 Si s 14 -10.160341 1 C s
44 -8.462099 2 C px 43 8.316920 2 C s
15 -5.698578 1 C px 225 -2.900929 9 H s
235 -2.765803 10 H s 17 -2.669275 1 C pz
345 -2.399777 21 H s 265 -2.235620 13 H s
Vector 58 Occ=0.000000D+00 E= 1.238426D-01
MO Center= -7.4D-01, -4.6D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.980693 4 Si py 235 -3.594751 10 H s
225 3.417885 9 H s 16 3.350352 1 C py
112 3.323136 4 Si pz 305 2.914927 17 H s
285 -2.788557 15 H s 17 2.499320 1 C pz
45 -2.413819 2 C py 168 -2.263212 6 C px
Vector 59 Occ=0.000000D+00 E= 1.281087D-01
MO Center= 1.3D-01, -9.0D-02, 1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.219562 4 Si s 43 -11.439926 2 C s
110 4.581425 4 Si px 345 -4.257380 21 H s
285 -4.083218 15 H s 305 -4.047410 17 H s
167 -3.551407 6 C s 138 -3.491946 5 C s
255 3.375126 12 H s 245 3.338527 11 H s
Vector 60 Occ=0.000000D+00 E= 1.357145D-01
MO Center= -9.1D-01, -4.3D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.462218 1 C s 196 -5.583638 7 C s
265 3.087106 13 H s 215 -3.064148 8 H s
295 3.050227 16 H s 245 2.885546 11 H s
255 2.898778 12 H s 110 2.405037 4 Si px
285 -2.409461 15 H s 305 -2.363767 17 H s
Vector 61 Occ=0.000000D+00 E= 1.413560D-01
MO Center= 4.7D-01, -5.7D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.121773 5 C s 167 -10.992034 6 C s
111 -5.419244 4 Si py 112 -4.605380 4 Si pz
295 2.953477 16 H s 245 2.902692 11 H s
255 -2.915657 12 H s 265 -2.908167 13 H s
335 -1.934769 20 H s 325 1.903488 19 H s
Vector 62 Occ=0.000000D+00 E= 1.466880D-01
MO Center= -2.6D-01, 5.8D-01, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 6.394130 6 C s 138 -5.480795 5 C s
325 -5.012073 19 H s 335 4.992007 20 H s
112 4.821486 4 Si pz 275 -3.645616 14 H s
111 3.608965 4 Si py 235 -3.304762 10 H s
245 3.275787 11 H s 225 3.161423 9 H s
Vector 63 Occ=0.000000D+00 E= 1.468230D-01
MO Center= -7.3D-01, -3.8D-01, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.342210 1 C s 44 9.368980 2 C px
43 -8.989886 2 C s 109 8.380563 4 Si s
138 -7.111921 5 C s 110 6.128325 4 Si px
167 -5.546772 6 C s 315 4.932438 18 H s
111 4.590859 4 Si py 215 -4.211988 8 H s
Vector 64 Occ=0.000000D+00 E= 1.483163D-01
MO Center= 1.1D+00, 5.1D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.844399 2 C s 196 -14.371928 7 C s
14 -10.646571 1 C s 112 -7.184041 4 Si pz
111 6.455736 4 Si py 167 5.242507 6 C s
110 5.102358 4 Si px 138 4.470760 5 C s
335 3.343374 20 H s 305 -2.980924 17 H s
Vector 65 Occ=0.000000D+00 E= 1.536239D-01
MO Center= -9.5D-01, 3.1D-01, -4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.211499 1 C s 43 -9.912136 2 C s
109 6.449311 4 Si s 110 4.891810 4 Si px
44 4.131251 2 C px 15 4.017226 1 C px
215 4.018955 8 H s 167 -3.881523 6 C s
196 -3.869172 7 C s 138 -3.821455 5 C s
Vector 66 Occ=0.000000D+00 E= 1.581857D-01
MO Center= 7.7D-01, -5.0D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.743998 2 C s 14 -12.672177 1 C s
112 -8.302070 4 Si pz 111 8.178579 4 Si py
345 -6.106421 21 H s 109 5.753758 4 Si s
295 5.694412 16 H s 265 5.648148 13 H s
245 -5.183648 11 H s 110 4.976582 4 Si px
Vector 67 Occ=0.000000D+00 E= 1.585133D-01
MO Center= 8.5D-01, -1.1D-01, 5.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.651599 14 H s 315 6.463045 18 H s
255 6.351585 12 H s 112 6.067227 4 Si pz
245 -5.041895 11 H s 140 4.558651 5 C py
111 4.289556 4 Si py 170 3.832359 6 C pz
43 -3.316348 2 C s 305 3.240789 17 H s
Vector 68 Occ=0.000000D+00 E= 1.668763D-01
MO Center= 7.1D-01, -2.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.042080 5 C s 167 -11.039784 6 C s
169 -4.938252 6 C py 141 -4.296495 5 C pz
45 -3.702943 2 C py 140 -3.623751 5 C py
315 -3.234488 18 H s 275 3.069893 14 H s
46 -2.986860 2 C pz 170 -2.777158 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.707451D-01
MO Center= -1.2D+00, -9.1D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.796565 2 C s 109 -17.348281 4 Si s
14 -13.656763 1 C s 196 12.006200 7 C s
345 4.997458 21 H s 197 -4.075338 7 C px
275 3.962571 14 H s 112 3.697784 4 Si pz
315 3.546710 18 H s 215 3.386846 8 H s
Vector 70 Occ=0.000000D+00 E= 1.721538D-01
MO Center= 9.2D-01, 4.0D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 39.100325 4 Si s 138 -13.203401 5 C s
14 -10.136353 1 C s 196 -9.371663 7 C s
112 8.731317 4 Si pz 167 -8.226280 6 C s
140 7.319604 5 C py 111 -6.954240 4 Si py
275 -5.305307 14 H s 305 -5.155053 17 H s
Vector 71 Occ=0.000000D+00 E= 1.724096D-01
MO Center= 9.0D-01, -4.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 41.670382 4 Si s 167 -13.591111 6 C s
196 -10.685929 7 C s 14 -9.519187 1 C s
138 -8.688534 5 C s 112 8.450495 4 Si pz
170 -7.262390 6 C pz 111 -6.938879 4 Si py
315 -5.476328 18 H s 285 -5.172819 15 H s
Vector 72 Occ=0.000000D+00 E= 1.814805D-01
MO Center= 1.1D+00, 7.3D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.565231 4 Si s 112 18.578765 4 Si pz
167 -15.824680 6 C s 138 -15.404976 5 C s
111 -15.325692 4 Si py 14 -13.043036 1 C s
196 11.021958 7 C s 44 -8.691379 2 C px
325 6.067272 19 H s 335 5.783862 20 H s
Vector 73 Occ=0.000000D+00 E= 1.836161D-01
MO Center= 5.0D-01, 2.7D-01, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 12.761507 4 Si px 197 -4.917601 7 C px
106 -3.801931 4 Si px 139 -3.384776 5 C px
168 -3.360370 6 C px 44 -3.041018 2 C px
109 2.880368 4 Si s 15 2.696820 1 C px
72 -1.572483 3 O s 112 1.484984 4 Si pz
Vector 74 Occ=0.000000D+00 E= 1.844856D-01
MO Center= 3.4D-01, -2.5D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -6.813699 17 H s 285 6.595322 15 H s
265 -4.386064 13 H s 168 4.183076 6 C px
139 -4.022515 5 C px 245 -3.801999 11 H s
295 3.795505 16 H s 255 3.614271 12 H s
45 -3.584934 2 C py 138 -3.443893 5 C s
Vector 75 Occ=0.000000D+00 E= 1.870309D-01
MO Center= 2.9D-01, -5.3D-02, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 76.012403 4 Si s 138 -24.560897 5 C s
167 -24.488675 6 C s 43 -17.317070 2 C s
112 11.007939 4 Si pz 111 -8.921825 4 Si py
169 -8.257255 6 C py 141 7.736045 5 C pz
196 -6.247942 7 C s 295 -5.977427 16 H s
Vector 76 Occ=0.000000D+00 E= 1.921045D-01
MO Center= -2.2D-01, 5.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.865678 5 C s 167 -7.492334 6 C s
335 -5.617957 20 H s 325 5.372524 19 H s
245 2.935149 11 H s 255 -2.799572 12 H s
315 2.755601 18 H s 198 -2.708070 7 C py
275 -2.689877 14 H s 45 2.597954 2 C py
Vector 77 Occ=0.000000D+00 E= 1.973734D-01
MO Center= 7.0D-01, -6.5D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -6.313857 16 H s 265 6.132376 13 H s
111 -4.610407 4 Si py 245 4.590584 11 H s
255 -4.562607 12 H s 138 -3.684661 5 C s
112 -3.307677 4 Si pz 167 2.984335 6 C s
45 2.645914 2 C py 170 2.587594 6 C pz
Vector 78 Occ=0.000000D+00 E= 2.034399D-01
MO Center= -1.0D-01, -1.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.150954 1 C s 109 -28.044608 4 Si s
112 -20.636088 4 Si pz 43 -19.599922 2 C s
167 18.512657 6 C s 138 18.068530 5 C s
111 16.808648 4 Si py 44 15.798749 2 C px
196 -14.131548 7 C s 15 7.469357 1 C px
Vector 79 Occ=0.000000D+00 E= 2.092650D-01
MO Center= -1.5D+00, -2.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.508819 11 H s 255 -5.480363 12 H s
45 4.047038 2 C py 225 -3.647893 9 H s
235 3.663158 10 H s 46 3.271752 2 C pz
295 -2.741810 16 H s 265 2.714719 13 H s
16 -2.069881 1 C py 111 -1.892845 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.144658D-01
MO Center= 1.3D-01, -2.6D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.444644 4 Si pz 109 23.946200 4 Si s
196 23.775318 7 C s 111 -23.429945 4 Si py
167 -14.525214 6 C s 44 -14.312015 2 C px
138 -14.359160 5 C s 14 -13.648161 1 C s
43 -9.516925 2 C s 265 -6.658875 13 H s
Vector 81 Occ=0.000000D+00 E= 2.255006D-01
MO Center= 5.4D-01, -4.0D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.840809 4 Si py 274 -2.779154 14 H s
314 2.758132 18 H s 275 -2.594714 14 H s
225 2.560449 9 H s 235 -2.554799 10 H s
315 2.551587 18 H s 112 2.379819 4 Si pz
140 2.369847 5 C py 139 -2.286604 5 C px
Vector 82 Occ=0.000000D+00 E= 2.388105D-01
MO Center= -1.8D-01, -1.6D-03, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 28.582673 4 Si s 14 -25.445712 1 C s
43 23.247514 2 C s 15 -8.398330 1 C px
44 -8.085325 2 C px 196 -7.658257 7 C s
110 6.463745 4 Si px 72 -5.944752 3 O s
345 -4.849793 21 H s 112 -4.782095 4 Si pz
Vector 83 Occ=0.000000D+00 E= 2.434117D-01
MO Center= -1.0D+00, -5.0D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.192658 2 C s 14 -12.017681 1 C s
109 -9.092952 4 Si s 112 -7.762032 4 Si pz
111 7.319791 4 Si py 196 -6.414056 7 C s
167 5.535901 6 C s 138 4.964478 5 C s
110 4.438862 4 Si px 44 3.586017 2 C px
Vector 84 Occ=0.000000D+00 E= 2.451862D-01
MO Center= 1.6D-01, -2.3D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 54.630463 4 Si s 43 -26.753639 2 C s
14 22.415153 1 C s 167 -13.301595 6 C s
138 -12.972094 5 C s 196 -8.192458 7 C s
110 7.690709 4 Si px 44 7.237538 2 C px
15 6.340123 1 C px 169 -5.712526 6 C py
Vector 85 Occ=0.000000D+00 E= 2.467988D-01
MO Center= -2.4D-01, 4.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.208269 4 Si py 112 10.725184 4 Si pz
138 -6.270084 5 C s 45 -5.098345 2 C py
167 4.731451 6 C s 275 -4.552039 14 H s
315 4.342658 18 H s 141 4.086949 5 C pz
46 -4.060696 2 C pz 325 -3.827367 19 H s
Vector 86 Occ=0.000000D+00 E= 2.724455D-01
MO Center= -1.1D+00, -5.6D-01, 6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 44.097162 4 Si s 14 -17.681430 1 C s
44 -15.477293 2 C px 167 -10.549904 6 C s
138 -10.441938 5 C s 112 5.413151 4 Si pz
72 5.211732 3 O s 15 -4.961983 1 C px
110 -4.424474 4 Si px 111 -4.400551 4 Si py
Vector 87 Occ=0.000000D+00 E= 2.947782D-01
MO Center= -2.3D+00, -3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.857368 1 C s 43 -21.468916 2 C s
109 16.117746 4 Si s 10 7.406739 1 C s
167 -7.040720 6 C s 138 -6.880056 5 C s
196 6.327071 7 C s 112 5.860878 4 Si pz
111 -4.730703 4 Si py 214 -4.387964 8 H s
Vector 88 Occ=0.000000D+00 E= 3.041024D-01
MO Center= -6.3D-01, -8.1D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.573100 2 C s 109 -15.421973 4 Si s
14 -14.165300 1 C s 39 9.801185 2 C s
196 7.563073 7 C s 72 -4.152598 3 O s
75 -3.335250 3 O pz 245 -3.317722 11 H s
255 -3.321622 12 H s 244 -3.266082 11 H s
Vector 89 Occ=0.000000D+00 E= 3.141915D-01
MO Center= 1.6D+00, -1.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 26.951017 5 C s 167 -26.734955 6 C s
169 -7.793691 6 C py 141 -7.112562 5 C pz
111 -5.574565 4 Si py 284 -4.614188 15 H s
112 -4.579444 4 Si pz 304 4.558168 17 H s
107 -4.273029 4 Si py 140 -3.986809 5 C py
Vector 90 Occ=0.000000D+00 E= 3.208221D-01
MO Center= 2.1D-01, 8.5D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.824316 4 Si s 196 -14.714603 7 C s
14 -12.519126 1 C s 44 -8.603455 2 C px
72 -5.221979 3 O s 167 -4.048785 6 C s
93 3.688948 4 Si s 112 3.538696 4 Si pz
324 3.460239 19 H s 111 -3.383925 4 Si py
Vector 91 Occ=0.000000D+00 E= 3.289376D-01
MO Center= -2.6D-01, 1.9D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.170382 5 C s 245 -2.956965 11 H s
255 2.844658 12 H s 45 -2.819985 2 C py
74 2.793708 3 O py 108 -2.670088 4 Si pz
107 -2.526539 4 Si py 75 2.232077 3 O pz
112 -2.164662 4 Si pz 46 -2.129878 2 C pz
Vector 92 Occ=0.000000D+00 E= 3.325591D-01
MO Center= 1.1D+00, 6.7D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.509408 7 C s 138 -25.052177 5 C s
167 -25.095409 6 C s 14 -22.202684 1 C s
112 19.087951 4 Si pz 109 17.975273 4 Si s
111 -15.640416 4 Si py 44 -10.716797 2 C px
199 9.747783 7 C pz 198 -7.785244 7 C py
Vector 93 Occ=0.000000D+00 E= 3.515801D-01
MO Center= -5.9D-01, 4.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.965207 2 C s 196 -15.905856 7 C s
14 7.316227 1 C s 112 -7.039785 4 Si pz
109 -6.879153 4 Si s 111 5.688197 4 Si py
44 5.041686 2 C px 73 3.855929 3 O px
192 -3.813310 7 C s 110 3.504427 4 Si px
Vector 94 Occ=0.000000D+00 E= 3.591187D-01
MO Center= 4.1D-01, -1.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 13.245204 5 C s 167 13.143289 6 C s
93 -9.640699 4 Si s 14 -9.571020 1 C s
109 -9.432037 4 Si s 196 7.090287 7 C s
44 -4.472743 2 C px 43 4.349009 2 C s
274 -3.761901 14 H s 192 3.741453 7 C s
Vector 95 Occ=0.000000D+00 E= 3.647140D-01
MO Center= 7.4D-01, 3.3D-03, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.760918 6 C s 138 13.313127 5 C s
111 -3.806137 4 Si py 112 -3.094169 4 Si pz
325 3.038592 19 H s 335 -3.049465 20 H s
107 2.805336 4 Si py 265 -2.696749 13 H s
294 2.699546 16 H s 295 2.703598 16 H s
Vector 96 Occ=0.000000D+00 E= 3.751530D-01
MO Center= 9.4D-01, -1.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 55.778895 4 Si s 138 -19.125777 5 C s
167 -18.752434 6 C s 43 -15.100974 2 C s
14 -11.077617 1 C s 112 10.653746 4 Si pz
72 8.853471 3 O s 111 -8.670725 4 Si py
44 -8.335756 2 C px 106 7.224258 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.852991D-01
MO Center= -1.3D-01, 1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.415784 2 C s 109 -13.151578 4 Si s
72 -6.351810 3 O s 14 -4.840853 1 C s
196 3.513813 7 C s 108 -3.301310 4 Si pz
112 -3.012308 4 Si pz 106 2.841939 4 Si px
107 2.831395 4 Si py 111 2.610712 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.968912D-01
MO Center= 1.2D-02, -4.7D-02, 5.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.614716 5 C s 167 -7.228137 6 C s
107 -3.827629 4 Si py 45 -3.502910 2 C py
108 -3.175989 4 Si pz 111 -2.971547 4 Si py
46 -2.819262 2 C pz 169 -2.628445 6 C py
112 -2.548203 4 Si pz 74 2.439839 3 O py
Vector 99 Occ=0.000000D+00 E= 4.068120D-01
MO Center= -9.0D-01, 1.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.764113 7 C s 138 13.418226 5 C s
167 13.473593 6 C s 109 -8.910195 4 Si s
112 -5.579786 4 Si pz 73 -5.480439 3 O px
110 -4.751527 4 Si px 111 4.520910 4 Si py
43 -3.608792 2 C s 344 3.398524 21 H s
Vector 100 Occ=0.000000D+00 E= 4.315723D-01
MO Center= -6.3D-01, -3.4D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.847439 2 C s 14 20.116578 1 C s
93 -14.093915 4 Si s 72 10.113083 3 O s
110 -7.805406 4 Si px 109 -7.067929 4 Si s
196 6.715950 7 C s 10 6.025686 1 C s
106 5.700968 4 Si px 44 4.984767 2 C px
Vector 101 Occ=0.000000D+00 E= 4.406380D-01
MO Center= 9.4D-01, 1.8D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 21.702638 4 Si s 109 18.587575 4 Si s
72 -10.565889 3 O s 43 -9.252653 2 C s
14 8.581731 1 C s 110 7.533404 4 Si px
106 -6.880301 4 Si px 73 -6.128954 3 O px
138 -4.459803 5 C s 167 -4.471518 6 C s
Vector 102 Occ=0.000000D+00 E= 4.465422D-01
MO Center= -1.4D+00, -2.9D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.246428 6 C s 138 6.050698 5 C s
134 -4.692099 5 C s 163 4.611430 6 C s
107 2.719622 4 Si py 295 2.657964 16 H s
111 -2.612885 4 Si py 265 -2.613308 13 H s
255 2.514199 12 H s 245 -2.484164 11 H s
Vector 103 Occ=0.000000D+00 E= 4.514297D-01
MO Center= -1.1D+00, 9.7D-02, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.664751 7 C s 43 -12.785232 2 C s
109 12.137126 4 Si s 112 9.853560 4 Si pz
167 -8.353675 6 C s 138 -8.239226 5 C s
111 -8.180227 4 Si py 39 -6.662041 2 C s
72 6.405958 3 O s 14 5.450577 1 C s
Vector 104 Occ=0.000000D+00 E= 4.663667D-01
MO Center= 1.3D-01, 7.5D-02, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.583916 4 Si py 134 4.340178 5 C s
163 -4.289794 6 C s 112 3.950459 4 Si pz
245 -3.648847 11 H s 255 3.641791 12 H s
45 -3.380510 2 C py 138 -3.077414 5 C s
167 2.927214 6 C s 46 -2.682926 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.027911D-01
MO Center= -3.9D-01, -2.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.829116 4 Si py 112 2.684165 4 Si pz
325 -1.914124 19 H s 335 1.889880 20 H s
305 1.800386 17 H s 285 -1.737926 15 H s
244 -1.719020 11 H s 254 1.721118 12 H s
168 -1.666073 6 C px 139 1.639277 5 C px
Vector 106 Occ=0.000000D+00 E= 5.057231D-01
MO Center= 1.4D+00, 2.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.277319 1 C s 109 -9.208768 4 Si s
196 -8.766009 7 C s 43 -8.302219 2 C s
138 7.413376 5 C s 167 7.295021 6 C s
112 -6.066957 4 Si pz 44 5.838000 2 C px
111 5.141246 4 Si py 108 -3.071403 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.136160D-01
MO Center= 4.6D-01, 3.4D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.238713 2 C s 10 -3.648498 1 C s
109 2.784507 4 Si s 197 2.633246 7 C px
43 2.572169 2 C s 335 2.521242 20 H s
315 -2.299006 18 H s 72 -2.265781 3 O s
14 -2.188257 1 C s 139 -2.135906 5 C px
Vector 108 Occ=0.000000D+00 E= 5.145092D-01
MO Center= 1.4D+00, 1.9D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 3.153458 6 C pz 140 3.089524 5 C py
198 -2.747159 7 C py 295 -2.479130 16 H s
324 2.389028 19 H s 167 -2.310281 6 C s
265 2.265869 13 H s 274 -2.262616 14 H s
325 2.266253 19 H s 294 -2.146225 16 H s
Vector 109 Occ=0.000000D+00 E= 5.161778D-01
MO Center= 2.4D-01, -3.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.133457 4 Si s 10 10.976768 1 C s
192 -8.325089 7 C s 72 -7.794764 3 O s
138 6.964371 5 C s 167 6.726988 6 C s
39 -5.410076 2 C s 196 -4.770583 7 C s
14 4.724128 1 C s 163 -4.000711 6 C s
Vector 110 Occ=0.000000D+00 E= 5.234037D-01
MO Center= 7.6D-01, 4.4D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.553780 4 Si s 14 -10.088487 1 C s
112 9.909785 4 Si pz 111 -9.259949 4 Si py
138 -7.754829 5 C s 163 6.133759 6 C s
93 -5.173520 4 Si s 44 -4.667963 2 C px
134 4.664107 5 C s 107 4.429087 4 Si py
Vector 111 Occ=0.000000D+00 E= 5.235642D-01
MO Center= 1.1D+00, -1.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.194787 6 C s 138 -7.093726 5 C s
112 -5.326708 4 Si pz 108 5.199144 4 Si pz
134 -4.406300 5 C s 107 4.215296 4 Si py
109 -3.768022 4 Si s 14 3.083509 1 C s
265 2.878485 13 H s 275 2.869746 14 H s
Vector 112 Occ=0.000000D+00 E= 5.332243D-01
MO Center= 3.8D-01, -2.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.752008 6 C s 134 7.639529 5 C s
138 4.056700 5 C s 167 -3.932421 6 C s
305 3.873144 17 H s 285 -3.775226 15 H s
107 -3.021538 4 Si py 111 2.737961 4 Si py
168 -2.746236 6 C px 139 2.687009 5 C px
Vector 113 Occ=0.000000D+00 E= 5.398762D-01
MO Center= -1.4D+00, -1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.020363 1 C s 43 -13.058506 2 C s
109 -12.030297 4 Si s 10 6.736410 1 C s
44 6.694670 2 C px 72 5.668186 3 O s
112 -4.803582 4 Si pz 93 -4.342628 4 Si s
111 3.884913 4 Si py 134 -3.453511 5 C s
Vector 114 Occ=0.000000D+00 E= 5.464013D-01
MO Center= 3.5D-01, -1.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.842000 6 C s 138 3.608667 5 C s
111 -2.599035 4 Si py 314 -2.336698 18 H s
134 -2.314594 5 C s 274 2.322324 14 H s
163 2.309412 6 C s 45 1.915775 2 C py
325 1.867023 19 H s 169 -1.840709 6 C py
Vector 115 Occ=0.000000D+00 E= 5.534678D-01
MO Center= -1.2D+00, -4.4D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.356039 4 Si s 14 -8.667315 1 C s
39 -7.343079 2 C s 192 -6.977317 7 C s
112 6.858065 4 Si pz 93 5.860308 4 Si s
111 -5.490525 4 Si py 196 5.505699 7 C s
138 -4.915440 5 C s 44 -4.767338 2 C px
Vector 116 Occ=0.000000D+00 E= 5.619886D-01
MO Center= -1.6D+00, -2.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.154694 4 Si s 192 -9.201879 7 C s
10 6.974801 1 C s 39 -6.621496 2 C s
14 -3.689514 1 C s 163 -3.338234 6 C s
134 -3.263854 5 C s 112 3.088393 4 Si pz
188 2.904744 7 C s 167 -2.617404 6 C s
Vector 117 Occ=0.000000D+00 E= 5.666728D-01
MO Center= 7.2D-01, 8.6D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 27.857287 4 Si s 167 -9.009945 6 C s
138 -8.909535 5 C s 93 7.133741 4 Si s
39 -6.482875 2 C s 14 -6.313222 1 C s
192 6.187962 7 C s 44 -4.582650 2 C px
15 -2.907530 1 C px 73 -2.893411 3 O px
Vector 118 Occ=0.000000D+00 E= 5.704146D-01
MO Center= -7.3D-01, -5.1D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.971579 4 Si s 196 -9.610832 7 C s
192 7.515154 7 C s 134 7.189844 5 C s
93 -7.054266 4 Si s 163 6.188242 6 C s
112 -5.406929 4 Si pz 14 5.124936 1 C s
111 5.035637 4 Si py 39 -4.333828 2 C s
Vector 119 Occ=0.000000D+00 E= 5.712873D-01
MO Center= 1.7D-01, 8.8D-03, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.238165 4 Si s 163 4.240087 6 C s
315 -3.189970 18 H s 275 2.955526 14 H s
112 -2.640714 4 Si pz 255 -2.359730 12 H s
325 -2.368437 19 H s 198 2.283060 7 C py
46 1.925134 2 C pz 45 1.804683 2 C py
Vector 120 Occ=0.000000D+00 E= 5.728347D-01
MO Center= -4.0D-01, -2.2D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 2.333845 16 H s 235 -2.310405 10 H s
265 -2.316520 13 H s 225 2.294793 9 H s
109 1.635321 4 Si s 12 -1.570972 1 C py
170 -1.526427 6 C pz 166 1.493153 6 C pz
136 1.404227 5 C py 315 -1.398708 18 H s
Vector 121 Occ=0.000000D+00 E= 5.821139D-01
MO Center= -9.0D-01, -3.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.025679 4 Si s 163 6.477091 6 C s
138 -5.840148 5 C s 111 -5.724018 4 Si py
93 -5.669994 4 Si s 192 5.006288 7 C s
10 3.558817 1 C s 43 -3.282091 2 C s
295 -3.064614 16 H s 169 -2.818523 6 C py
Vector 122 Occ=0.000000D+00 E= 5.828134D-01
MO Center= -1.2D-01, 2.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 29.199730 4 Si s 93 -11.811919 4 Si s
192 10.323730 7 C s 134 9.819491 5 C s
167 -9.290997 6 C s 112 7.749908 4 Si pz
138 -7.669224 5 C s 163 7.485668 6 C s
10 7.025866 1 C s 43 -6.698615 2 C s
Vector 123 Occ=0.000000D+00 E= 5.874780D-01
MO Center= -1.3D-01, -4.0D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.075736 1 C s 43 -9.606091 2 C s
163 7.581909 6 C s 134 7.450448 5 C s
196 -6.906694 7 C s 44 6.268420 2 C px
10 5.097580 1 C s 93 -3.625896 4 Si s
192 -3.520184 7 C s 109 3.361376 4 Si s
Vector 124 Occ=0.000000D+00 E= 5.939005D-01
MO Center= 4.5D-01, -1.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.446694 6 C s 138 5.222908 5 C s
163 -3.624692 6 C s 134 3.596350 5 C s
244 2.715092 11 H s 304 2.709515 17 H s
254 -2.678928 12 H s 284 -2.594800 15 H s
295 2.507823 16 H s 265 -2.468250 13 H s
Vector 125 Occ=0.000000D+00 E= 6.030429D-01
MO Center= 8.0D-01, -3.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.222853 2 C s 14 14.535932 1 C s
109 11.311603 4 Si s 196 -9.275615 7 C s
134 8.622034 5 C s 163 8.500466 6 C s
93 -8.408382 4 Si s 44 7.544763 2 C px
110 4.222332 4 Si px 112 -3.916442 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.161008D-01
MO Center= 7.2D-01, -4.1D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.602462 5 C s 163 -8.697999 6 C s
138 7.554664 5 C s 167 -6.959864 6 C s
304 3.386690 17 H s 284 -3.367838 15 H s
107 -3.265788 4 Si py 130 -2.914383 5 C s
108 -2.817644 4 Si pz 159 2.629212 6 C s
Vector 127 Occ=0.000000D+00 E= 6.179284D-01
MO Center= 4.6D-01, 3.3D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.256568 2 C s 163 -6.937088 6 C s
192 6.808477 7 C s 14 -6.351723 1 C s
196 5.955037 7 C s 39 5.707933 2 C s
134 -5.287962 5 C s 167 -5.246999 6 C s
138 -3.893393 5 C s 109 -3.834669 4 Si s
Vector 128 Occ=0.000000D+00 E= 6.267397D-01
MO Center= -6.0D-02, 5.1D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.014371 4 Si s 93 -11.937123 4 Si s
196 -10.826913 7 C s 72 7.538111 3 O s
39 -4.530964 2 C s 43 -4.024365 2 C s
163 3.722339 6 C s 73 3.626275 3 O px
134 3.608718 5 C s 199 -3.076064 7 C pz
Vector 129 Occ=0.000000D+00 E= 6.506507D-01
MO Center= -1.9D-01, -4.1D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.176478 4 Si s 43 -24.183302 2 C s
167 -20.214675 6 C s 39 -19.062901 2 C s
72 14.437846 3 O s 138 -14.369133 5 C s
93 -12.633561 4 Si s 192 10.293850 7 C s
112 9.962557 4 Si pz 14 9.856345 1 C s
Vector 130 Occ=0.000000D+00 E= 6.514951D-01
MO Center= 4.1D-01, 1.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 15.604732 5 C s 109 -8.685618 4 Si s
167 -7.528151 6 C s 163 -7.011708 6 C s
134 6.651639 5 C s 43 5.225502 2 C s
39 4.377774 2 C s 274 -3.945518 14 H s
141 -3.679230 5 C pz 93 3.606866 4 Si s
Vector 131 Occ=0.000000D+00 E= 6.572099D-01
MO Center= -4.5D-01, -9.2D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.123378 2 C s 196 -12.783640 7 C s
93 -12.352792 4 Si s 109 -10.166907 4 Si s
39 10.053599 2 C s 10 9.606575 1 C s
138 7.666208 5 C s 112 -6.562109 4 Si pz
167 6.384419 6 C s 73 6.110699 3 O px
Vector 132 Occ=0.000000D+00 E= 6.705815D-01
MO Center= -8.2D-01, -1.5D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.689950 4 Si s 14 -8.891079 1 C s
138 -5.573842 5 C s 167 -5.508404 6 C s
196 -3.575796 7 C s 93 -3.036050 4 Si s
224 2.409694 9 H s 234 2.412861 10 H s
108 -2.211935 4 Si pz 163 2.131815 6 C s
Vector 133 Occ=0.000000D+00 E= 6.858457D-01
MO Center= 9.2D-01, 1.0D-01, -8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.315450 5 C s 167 -8.735352 6 C s
134 3.475686 5 C s 163 -3.478109 6 C s
264 -2.854980 13 H s 141 -2.833789 5 C pz
169 -2.842651 6 C py 294 2.745075 16 H s
111 -2.138876 4 Si py 335 -2.148513 20 H s
Vector 134 Occ=0.000000D+00 E= 7.041047D-01
MO Center= 8.2D-01, 3.8D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 19.775460 4 Si s 14 -14.933533 1 C s
196 10.433904 7 C s 138 -10.251743 5 C s
167 -10.278124 6 C s 112 8.454125 4 Si pz
44 -8.270723 2 C px 111 -6.857636 4 Si py
108 4.946649 4 Si pz 10 -4.535629 1 C s
Vector 135 Occ=0.000000D+00 E= 7.057368D-01
MO Center= 1.2D+00, -5.6D-03, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.336966 6 C s 107 -2.269077 4 Si py
108 -2.189351 4 Si pz 111 2.187580 4 Si py
138 -1.671486 5 C s 164 1.583125 6 C px
135 -1.527223 5 C px 109 -1.498081 4 Si s
112 1.298308 4 Si pz 166 1.091170 6 C pz
Vector 136 Occ=0.000000D+00 E= 7.144148D-01
MO Center= 9.6D-01, 2.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.398842 4 Si s 196 -14.786300 7 C s
138 -11.788412 5 C s 167 -11.681618 6 C s
43 5.350441 2 C s 334 3.922940 20 H s
324 3.879045 19 H s 93 -3.761919 4 Si s
110 3.532034 4 Si px 274 3.537609 14 H s
Vector 137 Occ=0.000000D+00 E= 7.333585D-01
MO Center= -1.6D+00, -4.2D-01, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.425171 2 C s 39 -17.284362 2 C s
14 -16.154019 1 C s 10 11.689231 1 C s
109 -5.156321 4 Si s 72 4.480846 3 O s
196 4.376602 7 C s 35 4.171641 2 C s
15 -3.836059 1 C px 40 3.733102 2 C px
Vector 138 Occ=0.000000D+00 E= 7.487578D-01
MO Center= -1.1D-02, 2.4D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.721622 2 C s 109 -10.016018 4 Si s
196 -9.997122 7 C s 14 -8.132405 1 C s
112 -8.103616 4 Si pz 111 6.707540 4 Si py
138 6.634663 5 C s 167 6.599491 6 C s
192 4.071733 7 C s 110 3.594237 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.656651D-01
MO Center= 5.4D-01, -3.0D-01, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.409309 6 C s 138 9.271240 5 C s
163 4.869185 6 C s 134 -4.822454 5 C s
284 -2.046453 15 H s 304 2.041021 17 H s
159 -1.905960 6 C s 130 1.894757 5 C s
314 1.633215 18 H s 274 -1.593502 14 H s
Vector 140 Occ=0.000000D+00 E= 7.759889D-01
MO Center= 6.8D-01, 2.5D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.315949 7 C s 72 -12.073242 3 O s
93 11.371613 4 Si s 109 -9.392813 4 Si s
10 -8.671170 1 C s 39 7.761449 2 C s
106 -6.311525 4 Si px 138 -5.559681 5 C s
110 5.032594 4 Si px 43 4.941158 2 C s
Vector 141 Occ=0.000000D+00 E= 7.775909D-01
MO Center= 7.0D-01, -2.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.366921 6 C s 138 7.829639 5 C s
111 -3.592304 4 Si py 112 -2.750309 4 Si pz
107 1.705199 4 Si py 314 1.670149 18 H s
274 -1.522671 14 H s 294 1.499664 16 H s
304 1.465748 17 H s 264 -1.436863 13 H s
Vector 142 Occ=0.000000D+00 E= 8.152535D-01
MO Center= -4.4D-01, 9.4D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.020359 4 Si s 167 10.966860 6 C s
196 -10.189336 7 C s 14 9.939095 1 C s
138 9.845555 5 C s 73 -9.671075 3 O px
72 -8.296691 3 O s 109 -8.058122 4 Si s
10 -7.475927 1 C s 43 -7.318376 2 C s
Vector 143 Occ=0.000000D+00 E= 8.207729D-01
MO Center= -1.2D+00, -5.3D-01, 6.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.021488 5 C s 167 -7.555764 6 C s
112 -2.342640 4 Si pz 264 -2.145285 13 H s
111 -2.133012 4 Si py 294 1.957489 16 H s
284 -1.681391 15 H s 304 1.629673 17 H s
141 -1.513028 5 C pz 169 -1.412919 6 C py
Vector 144 Occ=0.000000D+00 E= 8.564835D-01
MO Center= 5.0D-01, 4.2D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.279411 2 C s 43 14.512341 2 C s
72 -11.407795 3 O s 14 -10.324823 1 C s
35 -6.179557 2 C s 10 -5.342553 1 C s
75 -4.771653 3 O pz 74 4.007486 3 O py
53 -3.334370 2 C dxx 56 -3.157919 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.589086D-01
MO Center= -1.1D+00, 2.0D-02, 6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.780630 2 C s 107 2.405011 4 Si py
43 2.077356 2 C s 108 1.892761 4 Si pz
138 -1.859813 5 C s 167 1.610138 6 C s
14 -1.476773 1 C s 72 -1.427716 3 O s
163 1.001423 6 C s 75 -0.995865 3 O pz
Vector 146 Occ=0.000000D+00 E= 8.671854D-01
MO Center= 6.9D-01, 8.3D-02, 5.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.783950 6 C s 196 -3.987387 7 C s
138 3.922012 5 C s 10 -3.566703 1 C s
43 -3.318191 2 C s 112 -3.273284 4 Si pz
39 2.953374 2 C s 111 2.955622 4 Si py
108 2.483635 4 Si pz 109 -2.451814 4 Si s
Vector 147 Occ=0.000000D+00 E= 8.697884D-01
MO Center= 6.3D-01, 9.3D-01, -1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.713638 5 C s 112 -1.619025 4 Si pz
196 -1.366813 7 C s 108 1.044105 4 Si pz
39 1.022478 2 C s 109 -0.942699 4 Si s
10 -0.925714 1 C s 274 -0.672699 14 H s
141 -0.661413 5 C pz 329 0.635340 19 H px
Vector 148 Occ=0.000000D+00 E= 8.962262D-01
MO Center= 8.9D-01, -1.9D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.433427 5 C s 167 -2.284542 6 C s
111 -1.404806 4 Si py 112 -1.407843 4 Si pz
244 0.907859 11 H s 45 0.885106 2 C py
245 0.779009 11 H s 254 -0.737574 12 H s
141 -0.707777 5 C pz 335 -0.705463 20 H s
Vector 149 Occ=0.000000D+00 E= 9.003103D-01
MO Center= 4.1D-01, 9.6D-02, 3.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.453423 2 C s 72 -4.415810 3 O s
14 -3.339279 1 C s 106 -3.203932 4 Si px
196 -3.136529 7 C s 109 2.801401 4 Si s
112 -1.947911 4 Si pz 75 -1.937339 3 O pz
111 1.885827 4 Si py 110 1.843415 4 Si px
Vector 150 Occ=0.000000D+00 E= 9.238147D-01
MO Center= -5.4D-01, 5.0D-02, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.996355 4 Si py 108 3.383658 4 Si pz
134 -2.614892 5 C s 163 2.551215 6 C s
74 -1.606851 3 O py 45 1.417298 2 C py
75 -1.341045 3 O pz 138 -1.300414 5 C s
194 -1.256186 7 C py 167 1.246120 6 C s
Vector 151 Occ=0.000000D+00 E= 9.387216D-01
MO Center= 5.9D-01, -2.8D-01, 3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.752177 2 C s 109 -9.790187 4 Si s
72 -9.730196 3 O s 93 7.821842 4 Si s
196 -6.622749 7 C s 138 5.602645 5 C s
167 5.624572 6 C s 192 -4.323140 7 C s
108 -3.914007 4 Si pz 44 3.693391 2 C px
Vector 152 Occ=0.000000D+00 E= 9.552536D-01
MO Center= -1.4D+00, -4.3D-01, 5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.346812 2 C s 43 5.049524 2 C s
93 4.885199 4 Si s 109 4.813370 4 Si s
138 -4.536505 5 C s 14 -4.419626 1 C s
167 -4.425064 6 C s 72 -3.666489 3 O s
10 -3.402788 1 C s 73 3.273026 3 O px
Vector 153 Occ=0.000000D+00 E= 1.024056D+00
MO Center= -8.2D-01, -6.1D-02, 5.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.635337 4 Si s 43 -10.249058 2 C s
93 6.558571 4 Si s 72 4.900588 3 O s
39 -4.744382 2 C s 167 -3.968101 6 C s
138 -3.934349 5 C s 196 -3.729471 7 C s
68 -3.443681 3 O s 44 -2.720704 2 C px
Vector 154 Occ=0.000000D+00 E= 1.028558D+00
MO Center= -1.6D+00, -4.0D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.700739 5 C s 163 -2.610908 6 C s
45 1.535027 2 C py 167 1.516501 6 C s
138 -1.400467 5 C s 223 1.379925 9 H s
233 -1.373934 10 H s 46 1.229136 2 C pz
12 1.101400 1 C py 243 -1.080145 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047848D+00
MO Center= -8.7D-01, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.151488 6 C s 134 4.038695 5 C s
41 -3.000653 2 C py 107 -2.881015 4 Si py
42 -2.405399 2 C pz 108 -2.232428 4 Si pz
254 1.558350 12 H s 244 -1.531949 11 H s
74 1.435669 3 O py 159 1.280446 6 C s
Vector 156 Occ=0.000000D+00 E= 1.057883D+00
MO Center= 2.7D-01, -6.3D-03, 9.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.650300 2 C s 192 -5.434231 7 C s
72 -5.383969 3 O s 43 4.079312 2 C s
109 -3.595219 4 Si s 134 3.331076 5 C s
163 3.320332 6 C s 108 -2.985852 4 Si pz
107 2.367771 4 Si py 106 -1.971050 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.078177D+00
MO Center= 5.4D-01, -7.9D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.160115 5 C s 167 -3.011988 6 C s
163 -2.654244 6 C s 107 -2.631918 4 Si py
134 2.481289 5 C s 108 -2.173757 4 Si pz
273 -1.384590 14 H s 313 1.359004 18 H s
12 -1.332319 1 C py 140 -1.337679 5 C py
Vector 158 Occ=0.000000D+00 E= 1.088281D+00
MO Center= -1.0D+00, -7.7D-02, 9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.210338 4 Si s 93 4.752791 4 Si s
39 4.717485 2 C s 68 -3.586028 3 O s
196 -3.563344 7 C s 192 3.358943 7 C s
108 3.135829 4 Si pz 110 2.739173 4 Si px
107 -2.563501 4 Si py 75 -2.036283 3 O pz
Vector 159 Occ=0.000000D+00 E= 1.099908D+00
MO Center= 7.0D-01, 1.5D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.881796 6 C pz 136 1.850484 5 C py
167 1.849664 6 C s 138 -1.702226 5 C s
194 -1.682913 7 C py 323 1.666538 19 H s
333 -1.621165 20 H s 325 -1.603267 19 H s
335 1.587080 20 H s 198 1.555673 7 C py
Vector 160 Occ=0.000000D+00 E= 1.103284D+00
MO Center= -2.4D-01, -2.0D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.051223 4 Si s 93 5.942579 4 Si s
196 -3.877889 7 C s 72 3.216028 3 O s
167 -3.050328 6 C s 138 -3.005843 5 C s
106 2.756250 4 Si px 122 -2.360411 4 Si dyy
124 -2.286032 4 Si dzz 119 -2.093817 4 Si dxx
Vector 161 Occ=0.000000D+00 E= 1.105605D+00
MO Center= 6.7D-01, -1.5D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.685188 1 C s 43 -7.368387 2 C s
109 6.043503 4 Si s 68 -3.531089 3 O s
44 2.975350 2 C px 72 2.574922 3 O s
138 -2.448682 5 C s 167 -2.253493 6 C s
15 2.168640 1 C px 108 -2.164690 4 Si pz
Vector 162 Occ=0.000000D+00 E= 1.113108D+00
MO Center= -3.6D-01, 1.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.777833 4 Si s 72 -5.063396 3 O s
110 4.439297 4 Si px 93 4.050265 4 Si s
196 -3.798458 7 C s 39 3.625062 2 C s
106 -2.888257 4 Si px 43 2.703131 2 C s
10 -2.509513 1 C s 134 2.040791 5 C s
Vector 163 Occ=0.000000D+00 E= 1.119354D+00
MO Center= 1.2D+00, 6.5D-01, -7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.957031 5 C s 163 -1.943264 6 C s
194 -1.535995 7 C py 195 -1.268548 7 C pz
130 -0.944006 5 C s 159 0.940306 6 C s
111 -0.828618 4 Si py 153 -0.802352 5 C dzz
182 0.784807 6 C dzz 180 0.766783 6 C dyy
Vector 164 Occ=0.000000D+00 E= 1.134673D+00
MO Center= 3.9D-02, 1.7D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.521037 4 Si s 93 6.362547 4 Si s
72 -3.461441 3 O s 106 -3.474136 4 Si px
138 -2.827806 5 C s 167 -2.768891 6 C s
134 2.735528 5 C s 163 2.660817 6 C s
110 2.585885 4 Si px 43 -2.298166 2 C s
Vector 165 Occ=0.000000D+00 E= 1.142193D+00
MO Center= -3.7D-01, -3.2D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.793490 5 C px 164 -1.797490 6 C px
12 -1.617963 1 C py 45 -1.544525 2 C py
13 -1.345407 1 C pz 46 -1.256688 2 C pz
305 -1.258191 17 H s 285 1.210566 15 H s
168 1.137135 6 C px 139 -1.101433 5 C px
Vector 166 Occ=0.000000D+00 E= 1.149275D+00
MO Center= -1.0D-01, -2.1D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.161685 2 C s 72 -7.241525 3 O s
109 -5.944834 4 Si s 43 5.276159 2 C s
192 -4.591596 7 C s 167 4.001151 6 C s
35 -3.932450 2 C s 138 3.939634 5 C s
196 -3.875695 7 C s 40 3.330201 2 C px
Vector 167 Occ=0.000000D+00 E= 1.162407D+00
MO Center= -1.4D+00, -5.1D-01, 5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.407110 1 C py 13 1.939068 1 C pz
138 1.910686 5 C s 167 -1.847187 6 C s
104 1.334748 4 Si py 223 1.261254 9 H s
233 -1.263757 10 H s 54 1.218030 2 C dxy
107 -1.120784 4 Si py 105 1.113963 4 Si pz
Vector 168 Occ=0.000000D+00 E= 1.164949D+00
MO Center= 1.1D+00, 3.3D-01, -3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.716783 5 C s 163 -1.509621 6 C s
138 1.316128 5 C s 324 1.172097 19 H s
334 -1.165235 20 H s 167 -1.139107 6 C s
107 -1.097217 4 Si py 41 0.998941 2 C py
108 -0.996592 4 Si pz 137 -0.982754 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.168813D+00
MO Center= 7.0D-03, 1.4D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.480918 4 Si s 109 4.072401 4 Si s
43 3.245635 2 C s 68 3.247173 3 O s
10 2.896196 1 C s 72 -2.354293 3 O s
39 -1.945855 2 C s 112 -1.791038 4 Si pz
92 -1.651101 4 Si s 122 -1.500087 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.177909D+00
MO Center= -3.7D-01, -7.0D-03, 1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 17.484213 4 Si s 109 13.185701 4 Si s
72 -11.571184 3 O s 14 -10.996368 1 C s
43 6.566424 2 C s 68 5.908718 3 O s
73 -5.783257 3 O px 44 -4.878123 2 C px
106 -4.502014 4 Si px 92 -4.017110 4 Si s
Vector 171 Occ=0.000000D+00 E= 1.190149D+00
MO Center= 8.8D-01, -2.9D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.381217 5 C s 163 -5.335506 6 C s
111 2.897170 4 Si py 165 -2.625436 6 C py
137 -2.602681 5 C pz 112 2.442704 4 Si pz
104 -2.187473 4 Si py 105 -1.861293 4 Si pz
107 -1.707482 4 Si py 141 1.633588 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.200694D+00
MO Center= 2.9D-01, 2.1D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.559475 2 C s 72 -8.468767 3 O s
93 7.310366 4 Si s 14 4.131388 1 C s
196 -3.985274 7 C s 112 -3.838715 4 Si pz
43 3.437726 2 C s 111 3.152904 4 Si py
35 -2.675145 2 C s 44 2.629447 2 C px
Vector 173 Occ=0.000000D+00 E= 1.210922D+00
MO Center= 8.6D-01, -2.4D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.782210 6 C s 138 -2.425838 5 C s
314 -1.274081 18 H s 274 1.251308 14 H s
168 -1.180759 6 C px 45 1.140357 2 C py
139 1.068687 5 C px 178 -1.061926 6 C dxy
163 -1.029752 6 C s 150 -0.997132 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.214280D+00
MO Center= 8.2D-01, 7.8D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.813727 4 Si s 72 -6.831274 3 O s
106 -4.549763 4 Si px 73 -3.830870 3 O px
109 3.367385 4 Si s 110 2.766508 4 Si px
112 -2.427135 4 Si pz 192 2.295402 7 C s
111 2.205828 4 Si py 124 -2.026215 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.229406D+00
MO Center= 2.2D-01, -1.5D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.306503 5 C s 163 -3.276147 6 C s
107 -2.359049 4 Si py 108 -1.736609 4 Si pz
164 -1.183390 6 C px 177 1.154691 6 C dxx
148 -1.136340 5 C dxx 120 -1.059586 4 Si dxy
135 1.059368 5 C px 74 1.007530 3 O py
Vector 176 Occ=0.000000D+00 E= 1.237402D+00
MO Center= 7.1D-01, -1.8D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.308066 4 Si s 93 5.291496 4 Si s
14 -5.247287 1 C s 72 -5.208883 3 O s
39 5.165782 2 C s 43 4.495363 2 C s
10 -3.024751 1 C s 112 2.533426 4 Si pz
138 -2.341716 5 C s 167 -2.299755 6 C s
Vector 177 Occ=0.000000D+00 E= 1.248605D+00
MO Center= -1.3D+00, -4.6D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.185848 1 C s 10 7.391381 1 C s
43 -7.339338 2 C s 68 6.721328 3 O s
39 -5.098668 2 C s 192 3.517188 7 C s
11 2.582603 1 C px 109 2.444511 4 Si s
44 2.244145 2 C px 42 2.096364 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.265652D+00
MO Center= -2.8D-01, -5.1D-02, 5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.099302 4 Si py 134 2.675096 5 C s
163 -2.548925 6 C s 112 2.364761 4 Si pz
275 -1.258635 14 H s 315 1.240556 18 H s
70 1.212867 3 O py 107 -1.199678 4 Si py
108 -1.171472 4 Si pz 71 1.064453 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.267210D+00
MO Center= -3.5D-01, 2.1D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.605977 2 C s 14 -8.567308 1 C s
39 4.869364 2 C s 44 -4.186070 2 C px
138 -3.225987 5 C s 167 -3.239016 6 C s
72 -2.700364 3 O s 196 2.645515 7 C s
73 2.501777 3 O px 15 -2.141674 1 C px
Vector 180 Occ=0.000000D+00 E= 1.294855D+00
MO Center= -2.7D-01, -1.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.128884 2 C s 196 -6.453300 7 C s
10 -5.388245 1 C s 39 5.334493 2 C s
72 -5.083000 3 O s 109 -4.635080 4 Si s
14 -4.254113 1 C s 134 3.223530 5 C s
163 3.027921 6 C s 11 -2.733564 1 C px
Vector 181 Occ=0.000000D+00 E= 1.304943D+00
MO Center= -1.9D-01, -3.4D-01, 4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.491238 6 C s 134 6.412911 5 C s
104 -3.659552 4 Si py 165 -3.668555 6 C py
137 -3.411997 5 C pz 105 -3.087917 4 Si pz
255 2.874810 12 H s 245 -2.820062 11 H s
111 2.382513 4 Si py 265 -2.363689 13 H s
Vector 182 Occ=0.000000D+00 E= 1.316486D+00
MO Center= 9.5D-01, 7.2D-01, -8.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.814417 7 C s 163 -7.354267 6 C s
134 -7.033242 5 C s 112 -5.338743 4 Si pz
72 5.252156 3 O s 195 5.020776 7 C pz
105 4.974259 4 Si pz 111 4.400567 4 Si py
123 4.253045 4 Si dyz 104 -4.159511 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335677D+00
MO Center= -2.3D-02, -1.8D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.574602 5 C s 163 -4.352572 6 C s
165 -2.132881 6 C py 104 -2.086327 4 Si py
137 -2.059931 5 C pz 105 -1.765732 4 Si pz
178 1.503743 6 C dxy 150 1.467406 5 C dxz
130 -1.285110 5 C s 159 1.226360 6 C s
Vector 184 Occ=0.000000D+00 E= 1.348973D+00
MO Center= -1.6D+00, -1.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.648388 4 Si s 10 -6.330673 1 C s
109 4.780737 4 Si s 14 -4.615056 1 C s
167 -4.149820 6 C s 138 -4.084046 5 C s
11 -3.979353 1 C px 72 -3.084850 3 O s
73 -3.042486 3 O px 43 2.989091 2 C s
Vector 185 Occ=0.000000D+00 E= 1.367015D+00
MO Center= -1.1D+00, -1.3D-01, 9.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.991901 1 C s 109 6.605198 4 Si s
93 5.240267 4 Si s 39 -5.104755 2 C s
14 -4.230096 1 C s 40 4.166450 2 C px
192 -3.956731 7 C s 138 -3.240029 5 C s
44 -2.519861 2 C px 167 -2.476117 6 C s
Vector 186 Occ=0.000000D+00 E= 1.369160D+00
MO Center= 1.0D+00, -7.1D-02, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.903378 6 C s 134 4.556193 5 C s
167 -3.239916 6 C s 138 2.582577 5 C s
107 -2.165596 4 Si py 108 -1.980955 4 Si pz
137 -1.924420 5 C pz 165 -1.536955 6 C py
179 1.523831 6 C dxz 149 1.395162 5 C dxy
Vector 187 Occ=0.000000D+00 E= 1.398355D+00
MO Center= -4.6D-02, -1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.354343 4 Si s 39 8.460129 2 C s
72 -8.346170 3 O s 163 -4.707697 6 C s
134 -4.515977 5 C s 192 -3.302019 7 C s
40 -3.221365 2 C px 68 3.153753 3 O s
119 -3.098306 4 Si dxx 24 -2.826419 1 C dxx
Vector 188 Occ=0.000000D+00 E= 1.401760D+00
MO Center= -3.8D-01, -1.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.890656 5 C s 167 -3.719110 6 C s
134 2.570171 5 C s 163 -2.463295 6 C s
244 1.790716 11 H s 254 -1.773938 12 H s
136 -1.710195 5 C py 166 -1.514329 6 C pz
207 1.450820 7 C dxy 107 -1.248019 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407958D+00
MO Center= 3.2D-01, 2.3D-01, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.456025 4 Si s 109 -8.793001 4 Si s
192 -8.192297 7 C s 72 -6.471153 3 O s
10 5.498251 1 C s 167 4.471974 6 C s
138 4.058556 5 C s 196 -3.124056 7 C s
43 3.053906 2 C s 134 -3.023767 5 C s
Vector 190 Occ=0.000000D+00 E= 1.413710D+00
MO Center= -2.1D-01, 2.6D-02, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.530616 4 Si s 10 -8.635232 1 C s
134 -5.147063 5 C s 163 -5.078204 6 C s
6 4.778298 1 C s 72 -4.435643 3 O s
192 -4.032830 7 C s 39 -3.792762 2 C s
29 3.384747 1 C dzz 14 -3.350901 1 C s
Vector 191 Occ=0.000000D+00 E= 1.419657D+00
MO Center= 3.1D-01, 3.2D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 5.011438 5 C s 167 -4.839558 6 C s
163 -4.035530 6 C s 134 3.882590 5 C s
107 -3.048333 4 Si py 108 -2.545930 4 Si pz
136 -1.850757 5 C py 333 -1.849254 20 H s
207 1.804118 7 C dxy 323 1.800595 19 H s
Vector 192 Occ=0.000000D+00 E= 1.434474D+00
MO Center= 1.1D+00, -2.6D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.352632 4 Si s 138 -4.856034 5 C s
167 -4.589422 6 C s 43 -4.034822 2 C s
196 3.742362 7 C s 112 2.808921 4 Si pz
314 2.312718 18 H s 274 2.285480 14 H s
111 -2.242561 4 Si py 166 2.244391 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.437770D+00
MO Center= 2.2D-01, 5.6D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.045288 5 C s 163 -3.516219 6 C s
167 -2.054974 6 C s 138 2.037722 5 C s
130 -1.524782 5 C s 151 -1.509942 5 C dyy
207 -1.482888 7 C dxy 136 -1.453386 5 C py
182 1.423551 6 C dzz 159 1.381025 6 C s
Vector 194 Occ=0.000000D+00 E= 1.438612D+00
MO Center= 5.0D-02, 2.2D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.679862 7 C s 93 -3.015940 4 Si s
196 2.916025 7 C s 163 2.801904 6 C s
193 -2.290114 7 C px 10 2.255142 1 C s
106 -1.997634 4 Si px 103 1.896952 4 Si px
134 1.880380 5 C s 72 -1.809990 3 O s
Vector 195 Occ=0.000000D+00 E= 1.449186D+00
MO Center= 6.2D-01, 2.3D-01, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.028369 7 C py 323 -1.995177 19 H s
167 1.984415 6 C s 293 1.984156 16 H s
333 1.928386 20 H s 263 -1.904338 13 H s
163 1.886710 6 C s 138 -1.874966 5 C s
134 -1.840079 5 C s 324 -1.751626 19 H s
Vector 196 Occ=0.000000D+00 E= 1.451244D+00
MO Center= 9.1D-01, -1.5D-02, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.514330 4 Si s 39 -4.239541 2 C s
43 3.425724 2 C s 196 2.936623 7 C s
72 -2.567315 3 O s 134 -2.275545 5 C s
193 2.271780 7 C px 163 -2.250188 6 C s
192 2.061725 7 C s 344 -1.990158 21 H s
Vector 197 Occ=0.000000D+00 E= 1.463283D+00
MO Center= -2.0D+00, -3.9D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.208593 9 H s 233 -3.218311 10 H s
12 1.993862 1 C py 41 1.885669 2 C py
243 1.864262 11 H s 253 -1.863653 12 H s
27 1.797586 1 C dyy 29 -1.805383 1 C dzz
134 -1.756465 5 C s 240 1.699004 10 H py
Vector 198 Occ=0.000000D+00 E= 1.465320D+00
MO Center= 1.2D+00, -1.7D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.718767 6 C px 135 2.665964 5 C px
303 2.389203 17 H s 283 -2.345144 15 H s
304 1.727919 17 H s 284 -1.691221 15 H s
313 -1.660065 18 H s 273 1.629835 14 H s
285 1.492576 15 H s 305 -1.467907 17 H s
Vector 199 Occ=0.000000D+00 E= 1.467912D+00
MO Center= -1.8D+00, -5.5D-01, 7.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.751438 1 C s 43 -4.859634 2 C s
39 -4.586621 2 C s 192 3.528769 7 C s
6 -2.900520 1 C s 27 -2.825743 1 C dyy
29 -2.573246 1 C dzz 138 2.349049 5 C s
167 2.258199 6 C s 214 -2.173323 8 H s
Vector 200 Occ=0.000000D+00 E= 1.481272D+00
MO Center= 1.8D-02, -2.1D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.313247 2 C py 243 2.295729 11 H s
253 -2.258864 12 H s 104 1.952757 4 Si py
42 1.874176 2 C pz 244 1.755139 11 H s
254 -1.657960 12 H s 105 1.563196 4 Si pz
177 1.447384 6 C dxx 137 1.402410 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.487368D+00
MO Center= -1.0D+00, -3.1D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.947389 2 C s 134 3.976711 5 C s
163 3.810449 6 C s 196 -3.405138 7 C s
40 3.217440 2 C px 39 -2.950854 2 C s
109 2.597783 4 Si s 130 -1.957044 5 C s
57 -1.882682 2 C dyz 159 -1.851068 6 C s
Vector 202 Occ=0.000000D+00 E= 1.514915D+00
MO Center= -1.1D+00, -4.9D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.334365 4 Si s 39 -10.875351 2 C s
43 -9.813329 2 C s 93 5.996563 4 Si s
192 -4.897204 7 C s 167 -3.333429 6 C s
138 -3.119691 5 C s 112 3.087239 4 Si pz
254 3.027043 12 H s 244 2.933334 11 H s
Vector 203 Occ=0.000000D+00 E= 1.517743D+00
MO Center= 7.0D-01, -1.2D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.769735 6 C s 134 11.339782 5 C s
159 3.471697 6 C s 130 -3.387944 5 C s
177 3.144311 6 C dxx 148 -2.998332 5 C dxx
182 2.794703 6 C dzz 151 -2.722589 5 C dyy
104 -2.515223 4 Si py 180 2.220743 6 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525011D+00
MO Center= 4.3D-01, 2.0D-01, -2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.473122 4 Si s 72 -11.449730 3 O s
43 6.516055 2 C s 192 -5.961854 7 C s
14 -5.056740 1 C s 106 -5.049838 4 Si px
39 3.934736 2 C s 73 -3.480703 3 O px
6 -3.088599 1 C s 109 3.055981 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545633D+00
MO Center= 2.8D-01, -6.8D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.676831 2 C s 109 -8.210486 4 Si s
134 -7.329869 5 C s 163 -6.928678 6 C s
10 6.577033 1 C s 93 4.302977 4 Si s
112 -4.308015 4 Si pz 14 -3.475449 1 C s
111 3.478732 4 Si py 6 -2.888445 1 C s
Vector 206 Occ=0.000000D+00 E= 1.563270D+00
MO Center= -1.1D+00, -2.6D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.596507 4 Si s 39 -16.129162 2 C s
192 12.410638 7 C s 43 -12.292884 2 C s
93 -12.003965 4 Si s 72 9.917535 3 O s
14 9.644057 1 C s 10 9.143577 1 C s
167 -9.144020 6 C s 138 -9.051279 5 C s
Vector 207 Occ=0.000000D+00 E= 1.584240D+00
MO Center= 2.7D-01, 5.0D-01, -7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.469961 7 C s 109 15.052939 4 Si s
188 -5.974273 7 C s 93 -5.375164 4 Si s
209 -4.764881 7 C dyy 206 -4.662355 7 C dxx
138 -4.617276 5 C s 211 -4.579266 7 C dzz
167 -4.120594 6 C s 43 -3.617475 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585287D+00
MO Center= -5.0D-01, -1.0D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.463012 5 C s 163 -2.841813 6 C s
167 -2.538925 6 C s 253 -2.395318 12 H s
243 2.381640 11 H s 25 2.039392 1 C dxy
54 1.908554 2 C dxy 26 1.896356 1 C dxz
192 1.836090 7 C s 109 1.718635 4 Si s
Vector 209 Occ=0.000000D+00 E= 1.596852D+00
MO Center= 4.2D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.656041 4 Si s 93 -16.682172 4 Si s
134 13.973651 5 C s 163 13.912654 6 C s
72 6.237499 3 O s 10 5.759577 1 C s
130 -5.543329 5 C s 159 -5.509719 6 C s
138 -5.121615 5 C s 167 -5.112935 6 C s
Vector 210 Occ=0.000000D+00 E= 1.616730D+00
MO Center= -1.8D+00, -3.0D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.373779 4 Si s 39 -6.803027 2 C s
43 -6.461629 2 C s 10 -6.052974 1 C s
14 -5.574353 1 C s 163 -3.902448 6 C s
134 -3.845898 5 C s 196 -3.859861 7 C s
254 3.420484 12 H s 72 3.392053 3 O s
Vector 211 Occ=0.000000D+00 E= 1.624760D+00
MO Center= 3.4D-01, 2.1D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.860717 7 C s 39 -10.614290 2 C s
163 -7.599668 6 C s 134 -7.540597 5 C s
93 6.671755 4 Si s 112 6.532518 4 Si pz
138 -6.030930 5 C s 167 -6.059421 6 C s
111 -5.355347 4 Si py 14 -4.939928 1 C s
Vector 212 Occ=0.000000D+00 E= 1.633363D+00
MO Center= 9.6D-01, -2.7D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.258767 5 C s 167 -9.048421 6 C s
134 4.678392 5 C s 163 -4.581374 6 C s
284 -2.741860 15 H s 304 2.719263 17 H s
264 -2.701160 13 H s 294 2.655819 16 H s
274 -2.517248 14 H s 314 2.474785 18 H s
Vector 213 Occ=0.000000D+00 E= 1.657579D+00
MO Center= 1.1D-01, -4.2D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.095802 2 C s 109 13.714642 4 Si s
167 -8.984599 6 C s 138 -8.801590 5 C s
35 -7.923900 2 C s 10 -7.391108 1 C s
56 -5.420495 2 C dyy 93 -5.426853 4 Si s
58 -5.170297 2 C dzz 53 -4.690647 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681212D+00
MO Center= -1.7D-01, -4.3D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.713251 2 C s 93 12.576732 4 Si s
72 -7.732508 3 O s 10 -7.469947 1 C s
138 7.254431 5 C s 167 6.581932 6 C s
134 -5.958452 5 C s 196 -5.880784 7 C s
35 -5.611261 2 C s 163 -5.181799 6 C s
Vector 215 Occ=0.000000D+00 E= 1.684396D+00
MO Center= 1.0D+00, -1.2D-01, 7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -8.020852 6 C s 134 7.425956 5 C s
167 6.999525 6 C s 159 6.683043 6 C s
130 -6.219374 5 C s 138 -6.077116 5 C s
182 4.266718 6 C dzz 177 4.221929 6 C dxx
180 4.084969 6 C dyy 153 -4.029145 5 C dzz
Vector 216 Occ=0.000000D+00 E= 1.688811D+00
MO Center= 3.8D-01, 4.6D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.480267 4 Si s 39 10.853752 2 C s
72 -10.408418 3 O s 196 10.280539 7 C s
35 -5.136778 2 C s 10 -5.058088 1 C s
14 -4.802459 1 C s 188 4.733197 7 C s
56 -3.280166 2 C dyy 58 -3.157214 2 C dzz
Vector 217 Occ=0.000000D+00 E= 1.729423D+00
MO Center= 3.6D-01, 8.4D-02, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.995318 4 Si s 39 -7.366814 2 C s
68 5.744874 3 O s 192 5.263397 7 C s
72 -4.994489 3 O s 106 -4.837307 4 Si px
73 -3.976344 3 O px 103 3.888449 4 Si px
188 -3.473988 7 C s 138 2.947457 5 C s
Vector 218 Occ=0.000000D+00 E= 1.763288D+00
MO Center= -3.4D-01, 4.0D-02, -5.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.264102 1 C s 192 -6.292633 7 C s
39 5.804201 2 C s 93 5.758869 4 Si s
10 -5.317191 1 C s 43 -5.168419 2 C s
72 -4.615857 3 O s 109 -4.625882 4 Si s
44 4.472500 2 C px 188 3.521333 7 C s
Vector 219 Occ=0.000000D+00 E= 1.890172D+00
MO Center= 5.1D-01, 1.6D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.634110 4 Si s 68 -8.099131 3 O s
39 7.645409 2 C s 103 -6.578737 4 Si px
72 -5.732985 3 O s 69 -3.837050 3 O px
10 -3.736327 1 C s 119 2.907784 4 Si dxx
192 -2.583453 7 C s 188 2.569088 7 C s
Vector 220 Occ=0.000000D+00 E= 1.897411D+00
MO Center= -5.9D-02, 1.9D-03, -3.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.169781 5 C s 163 -5.087621 6 C s
130 -2.264004 5 C s 159 2.209554 6 C s
148 -1.849521 5 C dxx 177 1.850097 6 C dxx
151 -1.638671 5 C dyy 182 1.634610 6 C dzz
153 -1.602388 5 C dzz 180 1.509622 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.973507D+00
MO Center= -3.7D-01, 3.3D-02, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.943573 4 Si s 196 3.675815 7 C s
134 -3.492637 5 C s 39 -3.451005 2 C s
163 -3.441038 6 C s 73 -2.661973 3 O px
14 -2.534561 1 C s 44 -2.226236 2 C px
112 1.851046 4 Si pz 72 -1.693858 3 O s
Vector 222 Occ=0.000000D+00 E= 1.991164D+00
MO Center= 6.0D-01, 1.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.087883 6 C s 134 3.061988 5 C s
104 -2.012397 4 Si py 120 -1.964930 4 Si dxy
105 -1.633084 4 Si pz 121 -1.518896 4 Si dxz
114 1.134415 4 Si dxy 138 1.121487 5 C s
167 -1.101848 6 C s 124 -1.031530 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.082926D+00
MO Center= 1.5D-01, 1.1D-03, 1.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.396385 2 C s 14 -5.373551 1 C s
93 -5.125218 4 Si s 68 -3.432791 3 O s
123 3.224583 4 Si dyz 109 2.769722 4 Si s
10 2.534485 1 C s 40 2.364596 2 C px
138 -2.173298 5 C s 167 -2.161435 6 C s
Vector 224 Occ=0.000000D+00 E= 2.111059D+00
MO Center= -2.7D-01, 1.4D-02, -2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.108186 4 Si dxy 121 1.711035 4 Si dxz
54 1.250718 2 C dxy 56 1.082737 2 C dyy
293 -1.046592 16 H s 55 1.033740 2 C dxz
263 1.036465 13 H s 58 -1.012149 2 C dzz
83 0.996736 3 O dxy 130 -0.998275 5 C s
Vector 225 Occ=0.000000D+00 E= 2.147952D+00
MO Center= 5.3D-01, 7.6D-02, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.674267 4 Si s 121 -3.105452 4 Si dxz
120 2.475165 4 Si dxy 72 -1.960157 3 O s
68 -1.882825 3 O s 71 -1.483050 3 O pz
14 1.423189 1 C s 115 1.425843 4 Si dxz
181 1.325501 6 C dyz 35 1.236124 2 C s
Vector 226 Occ=0.000000D+00 E= 2.187276D+00
MO Center= 8.2D-02, 1.2D-02, -9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.712082 4 Si dyy 124 -1.683897 4 Si dzz
120 1.408564 4 Si dxy 121 1.271131 4 Si dxz
177 -1.179620 6 C dxx 148 1.166327 5 C dxx
70 1.129888 3 O py 283 -1.072938 15 H s
303 1.061663 17 H s 71 0.926472 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.314709D+00
MO Center= -6.7D-01, -1.4D-02, -2.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.189836 3 O s 39 -4.510098 2 C s
43 -4.062243 2 C s 196 2.279347 7 C s
40 -1.990546 2 C px 93 1.913609 4 Si s
42 1.801459 2 C pz 14 1.715373 1 C s
123 1.557154 4 Si dyz 103 1.528578 4 Si px
Vector 228 Occ=0.000000D+00 E= 2.514601D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.655884 4 Si s 72 6.404196 3 O s
109 5.963122 4 Si s 39 -4.319623 2 C s
43 -4.005339 2 C s 92 3.620301 4 Si s
68 -3.343271 3 O s 69 -3.149787 3 O px
73 2.445535 3 O px 138 -2.290623 5 C s
Vector 229 Occ=0.000000D+00 E= 2.612492D+00
MO Center= -2.2D+00, -5.6D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.072383 5 C s 167 -4.038880 6 C s
243 -2.432156 11 H s 253 2.437995 12 H s
223 2.366080 9 H s 233 -2.365304 10 H s
111 -2.036185 4 Si py 41 -1.882420 2 C py
12 1.704041 1 C py 112 -1.648882 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.624191D+00
MO Center= 1.3D+00, 1.0D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.048796 5 C s 303 1.871973 17 H s
107 -1.852975 4 Si py 167 -1.856719 6 C s
283 -1.825612 15 H s 108 -1.470847 4 Si pz
333 1.364667 20 H s 323 -1.341811 19 H s
263 1.316057 13 H s 168 1.298963 6 C px
Vector 231 Occ=0.000000D+00 E= 2.652388D+00
MO Center= 7.4D-01, 1.1D-01, -9.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.708649 4 Si s 43 11.388313 2 C s
14 -6.516335 1 C s 167 5.336096 6 C s
138 5.195876 5 C s 39 4.669232 2 C s
112 -4.575813 4 Si pz 196 -4.328866 7 C s
111 3.766124 4 Si py 72 -3.262814 3 O s
Vector 232 Occ=0.000000D+00 E= 2.767737D+00
MO Center= -1.1D-01, -2.2D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.730290 4 Si s 39 6.076496 2 C s
72 -5.208503 3 O s 92 5.067163 4 Si s
109 4.050864 4 Si s 119 -3.924273 4 Si dxx
124 -3.740182 4 Si dzz 122 -3.582613 4 Si dyy
192 -3.388590 7 C s 196 -3.391947 7 C s
Vector 233 Occ=0.000000D+00 E= 2.784402D+00
MO Center= -6.1D-01, -2.1D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.285389 4 Si s 92 3.654019 4 Si s
163 -3.581174 6 C s 72 -3.558107 3 O s
134 -3.565167 5 C s 213 -3.332660 8 H s
122 -3.249191 4 Si dyy 124 -3.123273 4 Si dzz
73 -3.027124 3 O px 119 -2.650394 4 Si dxx
Vector 234 Occ=0.000000D+00 E= 2.824185D+00
MO Center= 8.3D-01, 7.7D-01, -8.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.699306 19 H s 333 -2.702754 20 H s
194 -1.912342 7 C py 263 1.888611 13 H s
293 -1.896512 16 H s 195 -1.549784 7 C pz
295 1.499379 16 H s 265 -1.468625 13 H s
198 1.176464 7 C py 325 -1.181097 19 H s
Vector 235 Occ=0.000000D+00 E= 2.829340D+00
MO Center= 1.1D+00, -1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.097534 14 H s 313 -3.083552 18 H s
166 -1.497052 6 C pz 136 -1.435674 5 C py
135 1.428144 5 C px 164 -1.364095 6 C px
130 -1.347850 5 C s 163 -1.346150 6 C s
159 1.307790 6 C s 134 1.289285 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839994D+00
MO Center= 9.0D-01, 5.1D-01, -5.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.303756 2 C s 43 4.837989 2 C s
343 -3.587049 21 H s 93 -2.859656 4 Si s
73 2.613166 3 O px 193 2.450075 7 C px
109 -2.339871 4 Si s 213 2.294094 8 H s
14 -2.127569 1 C s 68 -1.973151 3 O s
Vector 237 Occ=0.000000D+00 E= 2.853706D+00
MO Center= 1.7D+00, -3.1D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.304698 4 Si s 72 -4.961698 3 O s
39 4.076549 2 C s 303 2.663260 17 H s
283 2.641324 15 H s 68 2.361335 3 O s
119 -2.242350 4 Si dxx 103 2.064046 4 Si px
43 2.051942 2 C s 293 -1.734014 16 H s
Vector 238 Occ=0.000000D+00 E= 2.878491D+00
MO Center= -5.0D-01, -5.9D-02, 5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.000678 4 Si s 43 8.537264 2 C s
14 -7.939340 1 C s 109 -7.370527 4 Si s
72 -3.716741 3 O s 130 2.554567 5 C s
159 2.516012 6 C s 134 -2.294649 5 C s
163 -2.238646 6 C s 273 -2.152236 14 H s
Vector 239 Occ=0.000000D+00 E= 2.882828D+00
MO Center= -1.5D+00, -6.1D-01, 7.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.550633 11 H s 253 -2.492038 12 H s
233 -1.866827 10 H s 223 1.742012 9 H s
41 1.486647 2 C py 245 -1.490079 11 H s
255 1.458281 12 H s 111 1.289531 4 Si py
45 -1.280438 2 C py 42 1.205057 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.937843D+00
MO Center= -1.4D+00, -5.4D-02, 3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.659289 4 Si s 14 6.404618 1 C s
43 -5.457833 2 C s 223 3.011546 9 H s
233 3.007194 10 H s 73 -2.983411 3 O px
72 -2.509454 3 O s 10 -2.465793 1 C s
35 2.306225 2 C s 39 -2.302856 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971825D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.934508 4 Si s 43 5.429659 2 C s
112 -3.805649 4 Si pz 111 3.112719 4 Si py
44 2.755409 2 C px 243 2.751168 11 H s
253 2.743423 12 H s 14 2.266535 1 C s
72 -1.850103 3 O s 167 1.854518 6 C s
Vector 242 Occ=0.000000D+00 E= 3.088758D+00
MO Center= -1.6D+00, -3.3D-01, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.042560 4 Si s 72 -7.033200 3 O s
68 6.213058 3 O s 43 5.879284 2 C s
10 -3.768300 1 C s 14 -3.402204 1 C s
223 2.043711 9 H s 233 2.043056 10 H s
106 -1.957331 4 Si px 243 1.684999 11 H s
Vector 243 Occ=0.000000D+00 E= 3.118967D+00
MO Center= 1.4D+00, -1.8D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.355692 6 C s 163 -3.262923 6 C s
138 -3.193566 5 C s 104 -2.711519 4 Si py
134 2.545953 5 C s 313 2.487329 18 H s
293 2.381589 16 H s 273 -2.054977 14 H s
303 1.949453 17 H s 263 -1.692847 13 H s
Vector 244 Occ=0.000000D+00 E= 3.120855D+00
MO Center= 1.2D+00, 6.8D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.684975 7 C s 138 -3.575027 5 C s
192 -2.948499 7 C s 333 2.889790 20 H s
105 -2.754518 4 Si pz 323 2.637173 19 H s
134 2.479524 5 C s 93 -2.131015 4 Si s
263 -2.093860 13 H s 167 -2.011200 6 C s
Vector 245 Occ=0.000000D+00 E= 3.170239D+00
MO Center= 1.1D+00, 2.4D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.832444 4 Si s 43 2.362384 2 C s
10 1.607224 1 C s 192 -1.547815 7 C s
130 1.396661 5 C s 263 -1.388856 13 H s
159 1.378413 6 C s 273 -1.368813 14 H s
109 -1.361616 4 Si s 293 -1.357393 16 H s
Vector 246 Occ=0.000000D+00 E= 3.188969D+00
MO Center= 1.3D+00, -3.6D-02, 4.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.214720 16 H s 263 2.145575 13 H s
283 1.406483 15 H s 313 1.386808 18 H s
303 -1.323448 17 H s 166 1.316167 6 C pz
273 -1.284525 14 H s 333 -1.262034 20 H s
181 -1.236364 6 C dyz 136 1.209736 5 C py
Vector 247 Occ=0.000000D+00 E= 3.197808D+00
MO Center= -7.5D-01, -1.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.680590 15 H s 303 -2.530768 17 H s
138 1.818003 5 C s 167 -1.743140 6 C s
130 -1.672648 5 C s 159 1.575998 6 C s
233 -1.537606 10 H s 223 1.511154 9 H s
148 -1.347232 5 C dxx 177 1.267934 6 C dxx
Vector 248 Occ=0.000000D+00 E= 3.207640D+00
MO Center= 1.2D+00, 5.4D-01, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.080050 21 H s 188 -2.667994 7 C s
196 2.241483 7 C s 206 -2.126973 7 C dxx
273 -2.058086 14 H s 313 -2.035090 18 H s
303 -1.978425 17 H s 283 -1.757894 15 H s
323 1.761925 19 H s 333 1.761980 20 H s
Vector 249 Occ=0.000000D+00 E= 3.216920D+00
MO Center= -2.5D+00, -5.1D-01, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.925584 2 C s 213 -2.411930 8 H s
109 -2.365195 4 Si s 93 -2.105382 4 Si s
10 1.842305 1 C s 14 -1.242774 1 C s
28 -1.145733 1 C dyz 39 1.090232 2 C s
196 1.069072 7 C s 343 0.964808 21 H s
Vector 250 Occ=0.000000D+00 E= 3.223447D+00
MO Center= -8.1D-01, 6.3D-02, -1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.186121 17 H s 283 -2.147756 15 H s
138 -2.133619 5 C s 167 2.131452 6 C s
159 -2.011517 6 C s 130 1.986830 5 C s
313 1.684190 18 H s 263 -1.624630 13 H s
293 1.620985 16 H s 273 -1.612830 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239818D+00
MO Center= 6.0D-01, 4.6D-02, 2.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.510822 4 Si s 68 3.938568 3 O s
273 2.254966 14 H s 72 -2.207251 3 O s
313 2.153765 18 H s 93 1.611721 4 Si s
112 1.558615 4 Si pz 14 -1.391686 1 C s
343 1.354019 21 H s 111 -1.279413 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.244424D+00
MO Center= 1.3D+00, -2.9D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.108576 13 H s 293 -2.094218 16 H s
303 1.070780 17 H s 182 0.976789 6 C dzz
283 -0.965912 15 H s 152 0.859889 5 C dyz
153 -0.837122 5 C dzz 181 -0.773732 6 C dyz
151 -0.762909 5 C dyy 130 -0.752618 5 C s
Vector 253 Occ=0.000000D+00 E= 3.278342D+00
MO Center= -2.8D-01, 5.8D-02, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.189594 3 O s 43 6.089228 2 C s
72 -6.065385 3 O s 14 -3.415527 1 C s
93 3.148784 4 Si s 39 3.020104 2 C s
323 2.062164 19 H s 333 1.996934 20 H s
40 1.945169 2 C px 188 -1.749140 7 C s
Vector 254 Occ=0.000000D+00 E= 3.283759D+00
MO Center= 1.4D-01, -3.0D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.068514 12 H s 243 1.046579 11 H s
333 0.940674 20 H s 323 -0.889988 19 H s
273 0.855356 14 H s 313 -0.859136 18 H s
163 0.799047 6 C s 134 -0.789302 5 C s
41 0.766656 2 C py 263 0.666756 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314017D+00
MO Center= 9.9D-01, 2.3D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.750764 4 Si s 93 3.474938 4 Si s
103 2.765396 4 Si px 119 -2.144311 4 Si dxx
68 1.937425 3 O s 72 -1.840320 3 O s
69 1.792535 3 O px 192 -1.686043 7 C s
10 1.601801 1 C s 92 1.437692 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.326025D+00
MO Center= 1.9D-02, -5.6D-02, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.928820 13 H s 293 -0.920652 16 H s
243 0.808184 11 H s 253 -0.807364 12 H s
166 0.794222 6 C pz 136 0.771417 5 C py
111 0.752531 4 Si py 41 0.700209 2 C py
163 0.669221 6 C s 313 0.638400 18 H s
Vector 257 Occ=0.000000D+00 E= 3.391872D+00
MO Center= 1.4D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.200623 15 H s 303 2.206509 17 H s
138 2.080794 5 C s 167 -2.037419 6 C s
130 1.641301 5 C s 159 -1.636678 6 C s
263 -1.297251 13 H s 293 1.273310 16 H s
164 -1.075524 6 C px 289 1.061737 15 H px
Vector 258 Occ=0.000000D+00 E= 3.397738D+00
MO Center= 9.0D-01, 3.8D-01, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.964146 7 C s 10 -2.411700 1 C s
68 -2.326908 3 O s 188 2.041589 7 C s
343 -1.999930 21 H s 167 -1.971058 6 C s
138 -1.846996 5 C s 39 1.741504 2 C s
323 -1.670449 19 H s 333 -1.654105 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406190D+00
MO Center= 7.8D-01, 2.5D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.362454 1 C s 121 1.318835 4 Si dxz
313 1.189845 18 H s 133 1.097197 5 C pz
138 1.081452 5 C s 167 -1.086764 6 C s
263 -1.073405 13 H s 161 1.057597 6 C py
273 -1.036194 14 H s 93 -1.011297 4 Si s
Vector 260 Occ=0.000000D+00 E= 3.409591D+00
MO Center= 2.8D-01, 2.5D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.338286 1 C s 93 -3.322478 4 Si s
40 3.029713 2 C px 43 2.207195 2 C s
11 2.172651 1 C px 14 -1.835620 1 C s
109 1.592332 4 Si s 193 1.235009 7 C px
343 -1.150781 21 H s 120 -1.124303 4 Si dxy
Vector 261 Occ=0.000000D+00 E= 3.476048D+00
MO Center= -1.8D+00, -5.0D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.188902 1 C dxy 41 -1.109483 2 C py
243 -0.989518 11 H s 253 0.990614 12 H s
26 0.970091 1 C dxz 42 -0.939212 2 C pz
137 0.844709 5 C pz 165 0.837142 6 C py
19 -0.820483 1 C dxy 120 0.811087 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486679D+00
MO Center= -9.5D-01, -2.7D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.947364 2 C s 10 -5.294969 1 C s
109 -5.103833 4 Si s 43 4.575204 2 C s
72 -3.913213 3 O s 93 3.624409 4 Si s
11 -3.196433 1 C px 14 -2.194046 1 C s
167 2.020260 6 C s 138 1.979942 5 C s
Vector 263 Occ=0.000000D+00 E= 3.522695D+00
MO Center= -1.7D+00, -3.9D-01, 4.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.594134 3 O s 39 -3.044935 2 C s
10 3.007725 1 C s 93 -2.447774 4 Si s
42 1.972391 2 C pz 134 1.650772 5 C s
38 1.600720 2 C pz 41 -1.556737 2 C py
253 -1.510800 12 H s 243 -1.473098 11 H s
Vector 264 Occ=0.000000D+00 E= 3.525350D+00
MO Center= 8.8D-01, 4.2D-02, -7.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.423941 6 C s 134 -3.073163 5 C s
104 1.634844 4 Si py 167 1.615898 6 C s
138 -1.529375 5 C s 136 1.287140 5 C py
165 1.176389 6 C py 149 -1.167429 5 C dxy
124 1.155308 4 Si dzz 105 1.103833 4 Si pz
Vector 265 Occ=0.000000D+00 E= 3.536591D+00
MO Center= 1.3D-01, -1.7D-02, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.187623 7 C s 196 3.029295 7 C s
134 -2.820230 5 C s 163 -2.696816 6 C s
43 -2.337882 2 C s 123 2.100025 4 Si dyz
105 1.816334 4 Si pz 14 1.550731 1 C s
39 -1.483886 2 C s 138 -1.416242 5 C s
Vector 266 Occ=0.000000D+00 E= 3.557489D+00
MO Center= -1.3D+00, -3.7D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.752300 2 C s 68 -4.667281 3 O s
192 -3.457484 7 C s 196 -2.675232 7 C s
57 -2.549813 2 C dyz 35 -2.211072 2 C s
42 -2.105558 2 C pz 138 1.917260 5 C s
167 1.806715 6 C s 41 1.691709 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567159D+00
MO Center= 7.7D-02, -3.1D-01, 3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.138504 6 C s 134 3.098145 5 C s
167 -1.966350 6 C s 104 -1.869195 4 Si py
138 1.821031 5 C s 105 -1.490080 4 Si pz
41 -1.314610 2 C py 165 -1.110003 6 C py
12 1.103577 1 C py 25 1.061135 1 C dxy
Vector 268 Occ=0.000000D+00 E= 3.568580D+00
MO Center= 6.4D-01, 2.5D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.922343 13 H s 293 -1.912917 16 H s
162 1.432670 6 C pz 134 1.371527 5 C s
163 -1.354756 6 C s 132 1.307907 5 C py
138 1.213441 5 C s 167 -1.217032 6 C s
137 -1.190426 5 C pz 223 -1.179391 9 H s
Vector 269 Occ=0.000000D+00 E= 3.579355D+00
MO Center= -1.3D+00, -6.7D-02, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.810044 7 C s 68 2.035369 3 O s
28 -2.002492 1 C dyz 13 1.833721 1 C pz
55 1.715566 2 C dxz 223 1.694227 9 H s
213 -1.485539 8 H s 343 1.458100 21 H s
109 1.407762 4 Si s 9 1.376788 1 C pz
Vector 270 Occ=0.000000D+00 E= 3.580220D+00
MO Center= 4.1D-01, 1.3D-01, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 -1.761827 19 H s 273 1.662808 14 H s
131 1.353326 5 C px 233 1.315271 10 H s
313 -1.319429 18 H s 333 1.189763 20 H s
253 -1.153860 12 H s 8 -1.120677 1 C py
195 1.122543 7 C pz 207 -1.111672 7 C dxy
Vector 271 Occ=0.000000D+00 E= 3.581862D+00
MO Center= 2.3D-01, 3.4D-02, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.103877 21 H s 72 1.736281 3 O s
189 -1.623136 7 C px 43 1.536452 2 C s
93 -1.429918 4 Si s 193 -1.320072 7 C px
303 -1.261119 17 H s 68 -1.206205 3 O s
14 -1.138884 1 C s 206 -1.066052 7 C dxx
Vector 272 Occ=0.000000D+00 E= 3.596955D+00
MO Center= -6.9D-01, -4.1D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.282541 9 H s 233 -2.240462 10 H s
8 1.841540 1 C py 303 1.812666 17 H s
283 -1.747821 15 H s 9 1.508318 1 C pz
160 -1.458011 6 C px 131 1.433528 5 C px
12 1.402899 1 C py 134 1.408829 5 C s
Vector 273 Occ=0.000000D+00 E= 3.600533D+00
MO Center= 7.5D-01, 6.7D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.470014 7 C s 109 4.131807 4 Si s
39 -3.378742 2 C s 43 -3.163885 2 C s
72 2.634565 3 O s 14 1.931750 1 C s
208 -1.547772 7 C dxz 195 1.526213 7 C pz
10 1.505735 1 C s 189 1.472489 7 C px
Vector 274 Occ=0.000000D+00 E= 3.616550D+00
MO Center= 2.9D-01, -3.0D-02, 6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.622338 8 H s 14 2.429767 1 C s
163 1.877159 6 C s 134 1.757739 5 C s
6 -1.665573 1 C s 189 -1.429164 7 C px
343 1.294334 21 H s 28 1.263129 1 C dyz
323 -1.246779 19 H s 39 1.197057 2 C s
Vector 275 Occ=0.000000D+00 E= 3.622099D+00
MO Center= 1.0D-01, 1.4D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -1.863452 20 H s 323 1.812164 19 H s
253 1.614742 12 H s 190 -1.576490 7 C py
134 1.539554 5 C s 243 -1.508320 11 H s
54 -1.474178 2 C dxy 293 1.442554 16 H s
163 -1.430517 6 C s 162 -1.395254 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.630547D+00
MO Center= -1.5D-01, -1.2D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.196356 2 C s 72 -2.138068 3 O s
263 -2.109630 13 H s 243 2.044970 11 H s
233 -1.912832 10 H s 41 1.833292 2 C py
132 -1.747550 5 C py 213 1.611273 8 H s
273 1.619039 14 H s 253 -1.527303 12 H s
Vector 277 Occ=0.000000D+00 E= 3.630595D+00
MO Center= -8.6D-01, -4.4D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 3.113431 12 H s 243 -2.810850 11 H s
42 -2.002382 2 C pz 223 -2.002707 9 H s
39 1.916723 2 C s 38 -1.825310 2 C pz
37 -1.781293 2 C py 58 -1.731484 2 C dzz
293 -1.592357 16 H s 9 -1.429710 1 C pz
Vector 278 Occ=0.000000D+00 E= 3.642704D+00
MO Center= -1.9D-01, -1.5D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.719961 19 H s 207 1.571971 7 C dxy
55 1.450455 2 C dxz 223 -1.449063 9 H s
283 -1.351227 15 H s 243 -1.229697 11 H s
93 1.195780 4 Si s 333 -1.179250 20 H s
6 1.057060 1 C s 26 1.052333 1 C dxz
Vector 279 Occ=0.000000D+00 E= 3.643470D+00
MO Center= -1.2D-01, -9.9D-02, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.940266 4 Si s 233 -1.765449 10 H s
253 -1.697472 12 H s 35 1.665714 2 C s
6 1.654280 1 C s 192 -1.540643 7 C s
208 -1.519146 7 C dxz 112 1.487627 4 Si pz
73 -1.461372 3 O px 243 -1.427449 11 H s
Vector 280 Occ=0.000000D+00 E= 3.649594D+00
MO Center= 1.8D-02, -2.5D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.166894 4 Si s 138 -2.142331 5 C s
167 -2.120503 6 C s 263 1.768125 13 H s
293 1.732069 16 H s 14 -1.681077 1 C s
57 -1.607345 2 C dyz 123 -1.562859 4 Si dyz
213 1.542955 8 H s 163 1.381399 6 C s
Vector 281 Occ=0.000000D+00 E= 3.657120D+00
MO Center= 5.6D-01, -1.6D-01, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.307678 4 Si s 93 -3.459510 4 Si s
134 2.903470 5 C s 163 2.894024 6 C s
68 -2.518684 3 O s 72 2.322199 3 O s
192 2.161929 7 C s 138 -2.081636 5 C s
167 -2.076467 6 C s 39 -2.061950 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713560D+00
MO Center= -1.2D-01, -3.0D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.216737 4 Si s 43 -4.454757 2 C s
39 -4.162850 2 C s 68 -3.641570 3 O s
112 2.366186 4 Si pz 213 -2.340697 8 H s
44 -2.029535 2 C px 35 2.004401 2 C s
283 1.955392 15 H s 303 1.955223 17 H s
Vector 283 Occ=0.000000D+00 E= 3.780189D+00
MO Center= -9.9D-01, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.986679 4 Si s 68 4.666924 3 O s
43 -4.019773 2 C s 72 -2.269815 3 O s
14 2.157408 1 C s 163 1.982482 6 C s
134 1.956781 5 C s 39 1.861269 2 C s
93 1.806569 4 Si s 40 -1.540572 2 C px
Vector 284 Occ=0.000000D+00 E= 3.808284D+00
MO Center= -1.7D+00, 2.4D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.563680 4 Si py 138 -0.560209 5 C s
238 -0.554482 10 H pz 227 -0.525611 9 H py
112 0.507881 4 Si pz 167 0.473248 6 C s
217 0.455154 8 H py 241 0.417111 10 H pz
230 0.392572 9 H py 336 -0.387431 20 H px
Vector 285 Occ=0.000000D+00 E= 3.819820D+00
MO Center= 8.7D-01, -1.1D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.881313 5 C s 167 -0.853009 6 C s
107 -0.570660 4 Si py 134 0.547517 5 C s
41 -0.542292 2 C py 108 -0.462337 4 Si pz
163 -0.458903 6 C s 42 -0.447550 2 C pz
253 0.435909 12 H s 243 -0.433438 11 H s
Vector 286 Occ=0.000000D+00 E= 3.828612D+00
MO Center= 1.5D-01, 5.1D-01, -6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.609582 5 C s 111 0.578586 4 Si py
163 -0.502395 6 C s 45 -0.483438 2 C py
41 -0.444792 2 C py 112 0.438559 4 Si pz
336 0.437795 20 H px 107 -0.433944 4 Si py
244 -0.426567 11 H s 254 0.428285 12 H s
Vector 287 Occ=0.000000D+00 E= 3.843927D+00
MO Center= 1.5D+00, -4.1D-01, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.005312 4 Si s 112 2.229886 4 Si pz
196 2.238953 7 C s 167 -2.146082 6 C s
68 2.111101 3 O s 138 -2.100373 5 C s
40 -1.899601 2 C px 111 -1.832803 4 Si py
14 -1.281725 1 C s 44 -1.222841 2 C px
Vector 288 Occ=0.000000D+00 E= 3.947362D+00
MO Center= -7.1D-01, -8.2D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.399696 5 C s 167 -1.347392 6 C s
248 0.715105 11 H pz 257 0.693927 12 H py
260 -0.621972 12 H py 111 -0.609905 4 Si py
251 -0.609877 11 H pz 41 0.578922 2 C py
112 -0.516422 4 Si pz 37 -0.484255 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966219D+00
MO Center= 1.1D+00, 6.3D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.843914 2 C s 14 -1.518424 1 C s
109 -1.456376 4 Si s 39 0.942305 2 C s
11 0.801610 1 C px 93 -0.782095 4 Si s
112 -0.773819 4 Si pz 167 0.707892 6 C s
111 0.645553 4 Si py 138 0.643905 5 C s
Vector 290 Occ=0.000000D+00 E= 3.971347D+00
MO Center= 1.0D+00, -2.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.886849 5 C s 167 -0.813116 6 C s
163 -0.626317 6 C s 134 0.623005 5 C s
243 -0.569113 11 H s 253 0.568986 12 H s
307 0.506725 17 H py 288 0.487063 15 H pz
164 0.478241 6 C px 178 0.473484 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.998188D+00
MO Center= 6.9D-02, -1.5D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.918977 5 C s 163 -0.908150 6 C s
173 -0.425880 6 C dxz 181 -0.410574 6 C dyz
143 -0.405342 5 C dxy 170 0.397294 6 C pz
223 -0.396141 9 H s 233 0.385671 10 H s
140 0.380557 5 C py 179 0.380441 6 C dxz
Vector 292 Occ=0.000000D+00 E= 4.013171D+00
MO Center= -2.5D+00, -6.9D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.704860 1 C s 43 -4.060613 2 C s
93 3.794535 4 Si s 39 2.474238 2 C s
10 -1.921012 1 C s 11 -1.747061 1 C px
72 -1.753061 3 O s 40 -1.508889 2 C px
44 1.496325 2 C px 35 -1.377076 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027728D+00
MO Center= -1.5D+00, -3.0D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.827406 11 H s 254 -0.817540 12 H s
41 0.757768 2 C py 45 0.687514 2 C py
243 0.667206 11 H s 253 -0.660038 12 H s
42 0.612046 2 C pz 226 -0.570354 9 H px
46 0.560287 2 C pz 236 0.560994 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059991D+00
MO Center= 4.9D-01, 7.5D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.435050 6 C s 134 3.238788 5 C s
167 -2.560316 6 C s 138 2.396535 5 C s
107 -2.142423 4 Si py 108 -1.611991 4 Si pz
159 0.793500 6 C s 130 -0.756286 5 C s
169 -0.729358 6 C py 141 -0.663799 5 C pz
Vector 295 Occ=0.000000D+00 E= 4.075838D+00
MO Center= -1.5D+00, -5.3D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.615487 3 O s 192 2.576653 7 C s
93 -2.344868 4 Si s 134 -2.003191 5 C s
108 1.896111 4 Si pz 196 1.893456 7 C s
163 -1.710057 6 C s 14 1.625845 1 C s
73 1.411451 3 O px 138 -1.413416 5 C s
Vector 296 Occ=0.000000D+00 E= 4.078741D+00
MO Center= -2.5D-01, -2.6D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.565409 4 Si py 259 -0.534425 12 H px
12 -0.488689 1 C py 249 0.478552 11 H px
256 0.474913 12 H px 246 -0.443885 11 H px
229 -0.423524 9 H px 54 0.416652 2 C dxy
234 0.413173 10 H s 55 0.397124 2 C dxz
Vector 297 Occ=0.000000D+00 E= 4.081462D+00
MO Center= 5.0D-01, -3.4D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.149229 7 C s 196 3.019005 7 C s
109 2.856117 4 Si s 39 -2.482806 2 C s
138 -2.006400 5 C s 167 -2.010530 6 C s
108 1.793201 4 Si pz 14 -1.706460 1 C s
107 -1.496890 4 Si py 112 1.285584 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.087550D+00
MO Center= 6.7D-01, 3.4D-02, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.939502 4 Si s 14 -2.767449 1 C s
138 -2.630381 5 C s 167 -2.535322 6 C s
106 1.958103 4 Si px 43 1.883388 2 C s
93 -1.790279 4 Si s 72 1.610481 3 O s
73 1.320118 3 O px 112 1.030207 4 Si pz
Vector 299 Occ=0.000000D+00 E= 4.129954D+00
MO Center= -1.6D+00, -5.1D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.031672 1 C s 109 -1.643817 4 Si s
196 -1.634586 7 C s 44 1.606268 2 C px
112 -1.421295 4 Si pz 111 1.208016 4 Si py
72 1.111276 3 O s 167 1.009588 6 C s
39 -1.003754 2 C s 108 -1.003321 4 Si pz
Vector 300 Occ=0.000000D+00 E= 4.130803D+00
MO Center= -2.6D+00, -4.9D-01, 8.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.767560 1 C pz 134 -0.740030 5 C s
163 0.688480 6 C s 220 -0.643169 8 H py
107 0.621568 4 Si py 217 0.624103 8 H py
12 0.568096 1 C py 241 -0.560232 10 H pz
238 0.545042 10 H pz 26 -0.515151 1 C dxz
Vector 301 Occ=0.000000D+00 E= 4.141124D+00
MO Center= 1.4D+00, 3.0D-02, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.486177 4 Si s 14 -1.481414 1 C s
138 -1.112844 5 C s 167 -1.091212 6 C s
106 0.980659 4 Si px 44 -0.914893 2 C px
39 0.866513 2 C s 108 0.860445 4 Si pz
93 -0.820081 4 Si s 40 0.756534 2 C px
Vector 302 Occ=0.000000D+00 E= 4.150495D+00
MO Center= 1.3D+00, 7.5D-01, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.948074 7 C py 107 -0.779407 4 Si py
195 0.757251 7 C pz 108 -0.698687 4 Si pz
350 -0.608893 21 H py 347 0.583861 21 H py
135 -0.566094 5 C px 164 0.525371 6 C px
351 -0.498358 21 H pz 348 0.476788 21 H pz
Vector 303 Occ=0.000000D+00 E= 4.157694D+00
MO Center= 6.3D-01, -4.8D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.049538 6 C px 135 -0.861440 5 C px
274 -0.656418 14 H s 314 0.587986 18 H s
136 0.532006 5 C py 299 -0.502526 16 H px
253 0.488412 12 H s 269 0.470273 13 H px
296 0.467115 16 H px 319 -0.455150 18 H px
Vector 304 Occ=0.000000D+00 E= 4.159007D+00
MO Center= 3.0D-01, 5.3D-01, -4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.109753 4 Si s 193 -1.032989 7 C px
93 0.972544 4 Si s 10 -0.888054 1 C s
39 0.702887 2 C s 135 0.672686 5 C px
166 -0.644865 6 C pz 43 -0.629595 2 C s
344 0.593714 21 H s 44 -0.585871 2 C px
Vector 305 Occ=0.000000D+00 E= 4.168568D+00
MO Center= 1.4D+00, 4.8D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.167623 3 O s 93 -5.798113 4 Si s
106 3.914717 4 Si px 39 -3.102230 2 C s
73 1.802346 3 O px 109 1.764335 4 Si s
10 1.608573 1 C s 110 -1.405627 4 Si px
68 -1.238199 3 O s 43 -1.221599 2 C s
Vector 306 Occ=0.000000D+00 E= 4.204357D+00
MO Center= -1.3D+00, -6.1D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.095764 2 C s 43 2.713075 2 C s
68 -2.639612 3 O s 93 -2.198080 4 Si s
109 -2.166447 4 Si s 14 -2.019723 1 C s
42 -1.465398 2 C pz 41 1.195955 2 C py
10 -1.025315 1 C s 73 0.803887 3 O px
Vector 307 Occ=0.000000D+00 E= 4.208653D+00
MO Center= 1.2D+00, -4.3D-02, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.998690 6 C pz 136 0.861351 5 C py
137 -0.837866 5 C pz 138 -0.791381 5 C s
167 0.734598 6 C s 194 -0.687282 7 C py
165 -0.622202 6 C py 195 -0.549462 7 C pz
311 -0.510332 17 H pz 264 0.471850 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251843D+00
MO Center= -1.1D+00, -1.4D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.707556 4 Si s 10 -2.405165 1 C s
109 2.178701 4 Si s 72 -1.734252 3 O s
163 -1.711621 6 C s 134 -1.695622 5 C s
14 -1.172533 1 C s 40 -1.162486 2 C px
108 0.939134 4 Si pz 11 -0.901492 1 C px
Vector 309 Occ=0.000000D+00 E= 4.262764D+00
MO Center= -1.9D-01, -2.8D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.186500 4 Si s 72 -2.255399 3 O s
39 1.459547 2 C s 10 1.282829 1 C s
43 1.283289 2 C s 68 -1.252806 3 O s
196 -0.877464 7 C s 92 -0.857937 4 Si s
40 0.840315 2 C px 109 0.822957 4 Si s
Vector 310 Occ=0.000000D+00 E= 4.274523D+00
MO Center= 1.2D+00, 9.4D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.564141 7 C s 14 3.448713 1 C s
134 -2.797505 5 C s 109 -2.043410 4 Si s
43 -1.872868 2 C s 195 1.469548 7 C pz
137 1.377071 5 C pz 44 1.304816 2 C px
112 -1.176153 4 Si pz 194 -1.061375 7 C py
Vector 311 Occ=0.000000D+00 E= 4.275444D+00
MO Center= 1.5D+00, -5.7D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.015480 6 C s 134 -3.032024 5 C s
165 1.762272 6 C py 138 -1.394486 5 C s
136 1.242991 5 C py 167 1.247620 6 C s
104 1.209449 4 Si py 14 -1.046747 1 C s
192 -1.032938 7 C s 137 1.007892 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.335209D+00
MO Center= -1.8D+00, -8.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.191222 4 Si s 40 -3.033568 2 C px
109 2.918698 4 Si s 10 -1.610056 1 C s
72 -1.613842 3 O s 134 -1.519331 5 C s
138 -1.441951 5 C s 163 -1.435134 6 C s
167 -1.417087 6 C s 43 -1.377066 2 C s
Vector 313 Occ=0.000000D+00 E= 4.471329D+00
MO Center= 1.6D+00, -3.5D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.914841 5 C s 167 -4.810238 6 C s
130 1.520183 5 C s 159 -1.504706 6 C s
264 -1.329597 13 H s 294 1.314850 16 H s
284 -1.282726 15 H s 304 1.270903 17 H s
165 1.250680 6 C py 274 -1.255909 14 H s
Vector 314 Occ=0.000000D+00 E= 4.478376D+00
MO Center= 1.1D+00, 1.3D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.360644 7 C s 112 2.835557 4 Si pz
167 -2.803450 6 C s 138 -2.771253 5 C s
111 -2.319266 4 Si py 192 -2.250755 7 C s
188 2.203469 7 C s 14 -2.169589 1 C s
43 2.003748 2 C s 206 1.794347 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.497729D+00
MO Center= 1.5D+00, -1.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.346024 4 Si s 93 -5.202773 4 Si s
167 -5.161867 6 C s 138 -5.116196 5 C s
134 2.886867 5 C s 163 2.888097 6 C s
196 -2.577118 7 C s 130 -1.910508 5 C s
159 -1.919561 6 C s 43 1.786068 2 C s
Vector 316 Occ=0.000000D+00 E= 4.514562D+00
MO Center= -2.1D+00, -6.0D-01, 6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.649849 4 Si s 14 -3.712458 1 C s
138 -2.260212 5 C s 167 -2.261088 6 C s
93 -2.240422 4 Si s 43 -1.856381 2 C s
72 1.593713 3 O s 73 1.562383 3 O px
244 1.387794 11 H s 254 1.392733 12 H s
Vector 317 Occ=0.000000D+00 E= 4.879286D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822744 2 C s 109 -3.360772 4 Si s
14 -2.170106 1 C s 7 -1.495377 1 C px
36 -1.329156 2 C px 24 -1.237284 1 C dxx
53 1.201424 2 C dxx 6 -1.176532 1 C s
35 1.105802 2 C s 68 1.100781 3 O s
Vector 318 Occ=0.000000D+00 E= 5.031406D+00
MO Center= 1.2D+00, 1.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.782746 6 C dyz 162 -0.743888 6 C pz
132 -0.692813 5 C py 146 -0.664958 5 C dyz
190 0.550250 7 C py 263 -0.513436 13 H s
293 0.508711 16 H s 201 -0.482248 7 C dxy
268 0.471603 13 H pz 191 0.451138 7 C pz
Vector 319 Occ=0.000000D+00 E= 5.039195D+00
MO Center= -1.5D+00, -6.1D-01, 7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.920765 11 H s 253 -0.921953 12 H s
37 0.904479 2 C py 38 0.730474 2 C pz
247 0.665127 11 H py 223 0.656661 9 H s
233 -0.655731 10 H s 258 0.643297 12 H pz
8 0.629271 1 C py 244 -0.552334 11 H s
Vector 320 Occ=0.000000D+00 E= 5.041840D+00
MO Center= 1.4D+00, -2.3D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.768619 5 C px 160 -0.736327 6 C px
138 -0.698133 5 C s 286 0.680543 15 H px
306 -0.660426 17 H px 284 0.644107 15 H s
304 -0.619489 17 H s 167 0.610812 6 C s
283 -0.568075 15 H s 303 0.552422 17 H s
Vector 321 Occ=0.000000D+00 E= 5.044962D+00
MO Center= 1.5D+00, 7.7D-01, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.025338 7 C px 109 -1.018288 4 Si s
43 0.954686 2 C s 196 -0.915843 7 C s
346 0.830583 21 H px 167 0.802530 6 C s
14 -0.790665 1 C s 344 0.767036 21 H s
138 0.711270 5 C s 343 -0.699084 21 H s
Vector 322 Occ=0.000000D+00 E= 5.065891D+00
MO Center= 9.4D-01, 9.5D-01, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.873333 7 C py 138 0.720350 5 C s
191 0.708008 7 C pz 201 -0.693950 7 C dxy
327 0.683297 19 H py 323 -0.668844 19 H s
333 0.658822 20 H s 338 0.646511 20 H pz
167 -0.633100 6 C s 202 -0.527054 7 C dxz
Vector 323 Occ=0.000000D+00 E= 5.070036D+00
MO Center= 1.6D+00, 2.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.299637 4 Si s 196 -1.043141 7 C s
93 -0.916010 4 Si s 43 0.902368 2 C s
189 -0.789587 7 C px 14 -0.772732 1 C s
131 -0.719640 5 C px 160 -0.706518 6 C px
167 -0.697017 6 C s 192 0.690215 7 C s
Vector 324 Occ=0.000000D+00 E= 5.072631D+00
MO Center= 1.1D-01, -4.1D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.418581 4 Si s 14 -1.571253 1 C s
44 -1.290004 2 C px 112 1.221936 4 Si pz
111 -1.036964 4 Si py 167 -0.852274 6 C s
175 -0.792728 6 C dyz 138 -0.777901 5 C s
162 0.756036 6 C pz 132 -0.693247 5 C py
Vector 325 Occ=0.000000D+00 E= 5.086613D+00
MO Center= -1.8D+00, -5.7D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.057599 4 Si s 68 -1.232653 3 O s
213 0.967392 8 H s 9 -0.959864 1 C pz
44 -0.893138 2 C px 22 0.796057 1 C dyz
8 0.781023 1 C py 43 -0.754861 2 C s
20 0.705638 1 C dxz 214 -0.620331 8 H s
Vector 326 Occ=0.000000D+00 E= 5.114807D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.926636 1 C py 9 0.748804 1 C pz
237 0.708051 10 H py 228 0.684415 9 H pz
223 0.627453 9 H s 233 -0.626443 10 H s
138 0.612434 5 C s 167 -0.604117 6 C s
244 0.596483 11 H s 254 -0.596070 12 H s
Vector 327 Occ=0.000000D+00 E= 5.143991D+00
MO Center= -9.3D-01, 4.3D-02, -7.8D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.394235 6 C s 138 -1.354757 5 C s
66 -1.260647 3 O py 70 1.094676 3 O py
67 -1.018257 3 O pz 62 0.968800 3 O py
245 0.945170 11 H s 255 -0.944087 12 H s
71 0.882541 3 O pz 45 0.850307 2 C py
Vector 328 Occ=0.000000D+00 E= 5.326243D+00
MO Center= -9.6D-01, 3.5D-02, -6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.315267 4 Si s 69 2.648617 3 O px
68 2.614690 3 O s 103 1.770556 4 Si px
119 -1.453979 4 Si dxx 65 -1.422984 3 O px
73 -1.370691 3 O px 196 -1.220693 7 C s
43 -1.203409 2 C s 72 -1.025718 3 O s
Vector 329 Occ=0.000000D+00 E= 5.708447D+00
MO Center= -1.0D+00, -6.1D-02, 4.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.226001 2 C s 93 3.110239 4 Si s
72 -2.394713 3 O s 109 1.626665 4 Si s
69 1.523797 3 O px 192 -1.453421 7 C s
65 -1.269542 3 O px 73 -1.110970 3 O px
67 1.038346 3 O pz 103 0.965723 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.989256D+00
MO Center= -8.5D-01, 7.0D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.656839 3 O s 93 1.632983 4 Si s
80 1.535157 3 O dyz 196 1.264253 7 C s
163 -1.043279 6 C s 134 -1.030118 5 C s
86 -0.995351 3 O dyz 78 -0.915508 3 O dxz
103 0.869884 4 Si px 43 -0.776785 2 C s
Vector 331 Occ=0.000000D+00 E= 7.015492D+00
MO Center= -8.5D-01, 7.3D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.406206 3 O dxy 78 1.140550 3 O dxz
83 -0.904188 3 O dxy 84 -0.732861 3 O dxz
104 0.619770 4 Si py 243 0.513640 11 H s
105 0.507758 4 Si pz 253 -0.506864 12 H s
54 0.438084 2 C dxy 81 0.422445 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.084932D+00
MO Center= -8.7D-01, 7.7D-02, -1.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.901641 3 O dyy 81 -0.886773 3 O dzz
77 0.649095 3 O dxy 85 -0.640229 3 O dyy
87 0.627567 3 O dzz 78 0.562643 3 O dxz
54 -0.519811 2 C dxy 83 -0.475406 3 O dxy
55 -0.430242 2 C dxz 84 -0.411614 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.380447D+00
MO Center= -8.6D-01, 9.3D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.854597 3 O s 109 -2.113805 4 Si s
103 1.323604 4 Si px 43 -1.130340 2 C s
78 1.121118 3 O dxz 84 -1.096393 3 O dxz
77 -0.967934 3 O dxy 83 0.942413 3 O dxy
92 -0.860737 4 Si s 64 -0.826151 3 O s
Vector 334 Occ=0.000000D+00 E= 7.443671D+00
MO Center= -8.4D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.826860 3 O px 43 1.407862 2 C s
14 -1.309869 1 C s 103 1.204499 4 Si px
35 1.054724 2 C s 92 -1.036423 4 Si s
86 1.019250 3 O dyz 40 1.011209 2 C px
72 -1.010045 3 O s 80 -0.985041 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.726008D+00
MO Center= 1.1D+00, 2.9D-01, -3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.378663 4 Si s 192 -4.475868 7 C s
134 -4.022878 5 C s 163 -4.024599 6 C s
92 3.192364 4 Si s 188 -2.564283 7 C s
119 -2.377614 4 Si dxx 72 -2.314979 3 O s
122 -2.211147 4 Si dyy 124 -2.220908 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.832550D+00
MO Center= -2.2D+00, -4.3D-01, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.121316 1 C s 6 5.565386 1 C s
39 3.432028 2 C s 18 -2.722712 1 C dxx
21 -2.713333 1 C dyy 23 -2.713176 1 C dzz
35 2.259903 2 C s 14 2.222748 1 C s
29 -2.184277 1 C dzz 27 -2.170529 1 C dyy
Vector 337 Occ=0.000000D+00 E= 8.842923D+00
MO Center= -1.2D+00, -2.5D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.488902 2 C s 10 -5.638899 1 C s
35 3.288222 2 C s 192 3.234605 7 C s
6 -2.912570 1 C s 188 2.639672 7 C s
163 -2.453230 6 C s 134 -2.367705 5 C s
56 -2.262314 2 C dyy 58 -2.233741 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.857073D+00
MO Center= 1.5D+00, -2.8D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.241089 5 C s 163 -6.144417 6 C s
130 4.167688 5 C s 159 -4.121752 6 C s
142 -2.280648 5 C dxx 145 -2.285148 5 C dyy
147 -2.277733 5 C dzz 171 2.252400 6 C dxx
174 2.249263 6 C dyy 176 2.257729 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.869209D+00
MO Center= 2.1D-02, 9.1D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.544211 2 C s 192 -5.549667 7 C s
188 -3.314469 7 C s 163 3.287130 6 C s
35 3.221320 2 C s 134 3.183740 5 C s
109 -3.116539 4 Si s 56 -2.358564 2 C dyy
58 -2.335227 2 C dzz 53 -2.311211 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.913310D+00
MO Center= 1.0D+00, 3.0D-01, -3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.267312 4 Si s 93 5.303729 4 Si s
92 3.585591 4 Si s 192 3.362959 7 C s
188 2.937964 7 C s 134 2.767486 5 C s
163 2.759526 6 C s 130 2.433386 5 C s
159 2.435283 6 C s 72 -2.223798 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156848D+01
MO Center= 7.9D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258315 4 Si py 98 1.105941 4 Si py
101 -1.016825 4 Si py 105 1.016693 4 Si pz
95 -0.929340 4 Si py 99 0.893477 4 Si pz
102 -0.821526 4 Si pz 167 -0.823819 6 C s
138 0.794687 5 C s 96 -0.750802 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161608D+01
MO Center= 7.8D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.549648 4 Si s 196 2.073663 7 C s
112 1.819170 4 Si pz 138 -1.757921 5 C s
167 -1.765516 6 C s 14 -1.660914 1 C s
111 -1.487252 4 Si py 105 -1.289087 4 Si pz
44 -1.093181 2 C px 99 -1.085476 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173802D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.240042 4 Si s 103 -1.706921 4 Si px
97 -1.411676 4 Si px 100 1.383969 4 Si px
10 -1.341224 1 C s 109 1.198701 4 Si s
94 1.164490 4 Si px 68 -1.064399 3 O s
73 -1.019075 3 O px 72 -0.830435 3 O s
Vector 344 Occ=0.000000D+00 E= 1.792527D+01
MO Center= -8.8D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512861 3 O s 68 7.472502 3 O s
72 -4.363009 3 O s 43 3.480015 2 C s
76 -3.328855 3 O dxx 79 -3.324104 3 O dyy
81 -3.323991 3 O dzz 87 -2.913506 3 O dzz
82 -2.898825 3 O dxx 85 -2.913158 3 O dyy
Vector 345 Occ=0.000000D+00 E= 3.506672D+01
MO Center= -1.3D+00, -4.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.218973 1 C s 6 4.405920 1 C s
39 4.070216 2 C s 109 -3.692718 4 Si s
134 -3.660760 5 C s 163 -3.638472 6 C s
2 -3.298907 1 C s 130 -2.238067 5 C s
159 -2.226548 6 C s 18 -2.035541 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518343D+01
MO Center= 9.5D-01, 1.1D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.166843 7 C s 188 4.737044 7 C s
109 4.582868 4 Si s 184 -4.182869 7 C s
211 -3.022440 7 C dzz 209 -2.971874 7 C dyy
206 -2.876726 7 C dxx 200 -2.549019 7 C dxx
203 -2.550335 7 C dyy 205 -2.551538 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526170D+01
MO Center= -2.4D-01, -4.1D-01, 4.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.391636 6 C s 10 6.193845 1 C s
134 4.436579 5 C s 192 -3.738894 7 C s
6 3.240952 1 C s 14 2.850803 1 C s
159 2.846532 6 C s 2 -2.746183 1 C s
155 -2.654145 6 C s 196 -2.137628 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526598D+01
MO Center= 1.5D+00, -7.0D-02, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.048180 5 C s 163 -6.559862 6 C s
130 3.773127 5 C s 126 -3.481145 5 C s
159 -3.119063 6 C s 155 2.870280 6 C s
153 -2.624983 5 C dzz 148 -2.547356 5 C dxx
151 -2.494241 5 C dyy 180 2.162261 6 C dyy
Vector 349 Occ=0.000000D+00 E= 3.565559D+01
MO Center= -1.4D+00, -6.4D-01, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.153242 2 C s 31 -4.263563 2 C s
10 -4.053170 1 C s 35 3.953145 2 C s
53 -3.537682 2 C dxx 56 -3.511019 2 C dyy
58 -3.483434 2 C dzz 109 -3.144789 4 Si s
72 -2.747140 3 O s 50 -2.639639 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.814044D+01
MO Center= -8.9D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.736100 3 O s 64 5.219836 3 O s
72 -4.927239 3 O s 60 -4.417477 3 O s
43 3.901493 2 C s 93 2.871995 4 Si s
59 2.729994 3 O s 85 -2.733426 3 O dyy
87 -2.737635 3 O dzz 82 -2.706263 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451860D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.284885 4 Si s 89 1.929112 4 Si s
90 -1.637246 4 Si s 88 -1.565715 4 Si s
109 1.113135 4 Si s 92 1.107249 4 Si s
72 -0.752705 3 O s 91 0.744405 4 Si s
119 -0.696439 4 Si dxx 122 -0.649238 4 Si dyy
center of mass
--------------
x = 0.03654423 y = 0.00304714 z = -0.00210105
moments of inertia (a.u.)
------------------
728.039208299607 -190.888620289071 215.753704121839
-190.888620289071 1466.308809750740 66.168697293387
215.753704121839 66.168697293387 1447.434143999766
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.158443 -1.275654 -1.275654 2.709752
1 0 1 0 -0.223873 0.356778 0.356778 -0.937429
1 0 0 1 0.282274 -0.499544 -0.499544 1.281362
2 2 0 0 -39.383583 -349.636587 -349.636587 659.889590
2 1 1 0 1.029943 -55.873593 -55.873593 112.777130
2 1 0 1 -1.250887 63.183428 63.183428 -127.617742
2 0 2 0 -40.078784 -134.745545 -134.745545 229.412306
2 0 1 1 -0.210394 19.516103 19.516103 -39.242601
2 0 0 2 -40.043181 -140.334093 -140.334093 240.625006
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127349.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2230.7 date: Wed Aug 18 16:57:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2233.8
Time prior to 1st pass: 2233.8
Total DFT energy = -563.891544506293
One electron energy = -1575.579975797481
Coulomb energy = 669.136980630070
Exchange-Corr. energy = -62.075524618649
Nuclear repulsion energy = 404.626975279767
Numeric. integr. density = 65.999992753863
Total iterative time = 72.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.787601 -1.049663 1.149557 0.004700 0.000114 -0.000168
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2359.3 date: Wed Aug 18 16:59:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2362.4
Time prior to 1st pass: 2362.4
Total DFT energy = -563.891543172615
One electron energy = -1575.234444739182
Coulomb energy = 668.962293271606
Exchange-Corr. energy = -62.074682418827
Nuclear repulsion energy = 404.455290713788
Numeric. integr. density = 65.999993101846
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.807601 -1.049663 1.149557 -0.004811 -0.000060 0.000095
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2484.4 date: Wed Aug 18 17:01:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2487.5
Time prior to 1st pass: 2487.6
Total DFT energy = -563.891539047402
One electron energy = -1575.423022417503
Coulomb energy = 669.058765895808
Exchange-Corr. energy = -62.075299472610
Nuclear repulsion energy = 404.548016946904
Numeric. integr. density = 65.999993333182
Total iterative time = 69.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.039663 1.149557 -0.000039 0.005819 -0.000047
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2608.8 date: Wed Aug 18 17:03:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2611.9
Time prior to 1st pass: 2611.9
Total DFT energy = -563.891540120067
One electron energy = -1575.392715113128
Coulomb energy = 669.042562052283
Exchange-Corr. energy = -62.075147450285
Nuclear repulsion energy = 404.533760391063
Numeric. integr. density = 65.999992578270
Total iterative time = 98.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.059663 1.149557 -0.000216 -0.005640 -0.000026
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2759.6 date: Wed Aug 18 17:06:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2762.9
Time prior to 1st pass: 2762.9
Total DFT energy = -563.891540255154
One electron energy = -1575.393640099253
Coulomb energy = 669.042942169676
Exchange-Corr. energy = -62.075139844825
Nuclear repulsion energy = 404.534297519248
Numeric. integr. density = 65.999992907400
Total iterative time = 96.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.159557 -0.000262 -0.000011 0.005641
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2908.9 date: Wed Aug 18 17:08:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2912.0
Time prior to 1st pass: 2912.1
Total DFT energy = -563.891538906289
One electron energy = -1575.422432125923
Coulomb energy = 669.058740716131
Exchange-Corr. energy = -62.075335101079
Nuclear repulsion energy = 404.547487604583
Numeric. integr. density = 65.999993001925
Total iterative time = 73.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.139557 0.000004 0.000010 -0.005812
2 C -2.975282 -1.332070 1.572474 0.000000 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 3035.7 date: Wed Aug 18 17:10:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3038.8
Time prior to 1st pass: 3038.9
Total DFT energy = -563.891541887092
One electron energy = -1575.476028781815
Coulomb energy = 669.078736963483
Exchange-Corr. energy = -62.074722544788
Nuclear repulsion energy = 404.580472476029
Numeric. integr. density = 65.999992206777
Total iterative time = 73.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.001921 0.000297 -0.000398
2 C -2.965282 -1.332070 1.572474 0.004871 -0.000268 0.000348
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 3171.8 date: Wed Aug 18 17:12:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3174.9
Time prior to 1st pass: 3174.9
Total DFT energy = -563.891545132600
One electron energy = -1575.338293736436
Coulomb energy = 669.020507881837
Exchange-Corr. energy = -62.075495858802
Nuclear repulsion energy = 404.501736580800
Numeric. integr. density = 65.999993677149
Total iterative time = 72.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.001784 -0.000227 0.000303
2 C -2.985282 -1.332070 1.572474 -0.004568 0.000373 -0.000388
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 3307.5 date: Wed Aug 18 17:15:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3310.6
Time prior to 1st pass: 3310.7
Total DFT energy = -563.891540636295
One electron energy = -1575.500736678180
Coulomb energy = 669.094394938030
Exchange-Corr. energy = -62.075423900139
Nuclear repulsion energy = 404.590225003995
Numeric. integr. density = 65.999992800760
Total iterative time = 96.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000069 -0.000778 -0.000055
2 C -2.975282 -1.322070 1.572474 -0.000130 0.005447 0.000507
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 3467.2 date: Wed Aug 18 17:17:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3470.3
Time prior to 1st pass: 3470.4
Total DFT energy = -563.891540381367
One electron energy = -1575.317004505184
Coulomb energy = 669.009357327512
Exchange-Corr. energy = -62.075432187351
Nuclear repulsion energy = 404.491538983656
Numeric. integr. density = 65.999993045305
Total iterative time = 74.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000287 0.000863 -0.000046
2 C -2.975282 -1.342070 1.572474 0.000535 -0.005462 -0.000517
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3604.8 date: Wed Aug 18 17:20:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3607.9
Time prior to 1st pass: 3607.9
Total DFT energy = -563.891540709832
One electron energy = -1575.297405361944
Coulomb energy = 669.000473466237
Exchange-Corr. energy = -62.075472976297
Nuclear repulsion energy = 404.480864162172
Numeric. integr. density = 65.999992429691
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000357 0.000032 -0.000886
2 C -2.975282 -1.332070 1.582474 0.000586 0.000578 0.005282
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3739.9 date: Wed Aug 18 17:22:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3743.0
Time prior to 1st pass: 3743.1
Total DFT energy = -563.891540876266
One electron energy = -1575.516313196640
Coulomb energy = 669.098537586699
Exchange-Corr. energy = -62.074756511324
Nuclear repulsion energy = 404.600991244999
Numeric. integr. density = 65.999993457911
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000151 0.000041 0.000778
2 C -2.975282 -1.332070 1.562474 -0.000160 -0.000429 -0.005221
3 O -1.650799 0.155118 -0.235344 0.000000 0.000000 0.000000
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 3877.4 date: Wed Aug 18 17:24:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3880.5
Time prior to 1st pass: 3880.5
Total DFT energy = -563.891549478019
One electron energy = -1575.609148752812
Coulomb energy = 669.153104861815
Exchange-Corr. energy = -62.075990190855
Nuclear repulsion energy = 404.640484603832
Numeric. integr. density = 65.999992518159
Total iterative time = 123.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000375 -0.000268 0.000318
2 C -2.975282 -1.332070 1.572474 -0.000755 -0.000312 0.000426
3 O -1.640799 0.155118 -0.235344 0.003793 0.000904 -0.001074
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 4068.1 date: Wed Aug 18 17:27:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4071.2
Time prior to 1st pass: 4071.3
Total DFT energy = -563.891545996889
One electron energy = -1575.215937226090
Coulomb energy = 668.957489469276
Exchange-Corr. energy = -62.075359808527
Nuclear repulsion energy = 404.442261568451
Numeric. integr. density = 65.999993481503
Total iterative time = 75.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000178 0.000345 -0.000425
2 C -2.975282 -1.332070 1.572474 0.001120 0.000387 -0.000424
3 O -1.660799 0.155118 -0.235344 -0.003941 -0.000907 0.001003
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 4211.9 date: Wed Aug 18 17:30:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4215.0
Time prior to 1st pass: 4215.1
Total DFT energy = -563.891560276711
One electron energy = -1575.340468035730
Coulomb energy = 669.019078572173
Exchange-Corr. energy = -62.074305965926
Nuclear repulsion energy = 404.504135152772
Numeric. integr. density = 65.999993202711
Total iterative time = 73.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000174 0.000034 0.000004
2 C -2.975282 -1.332070 1.572474 -0.000135 -0.001050 0.000551
3 O -1.650799 0.165118 -0.235344 0.000786 0.001540 -0.001056
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 4355.4 date: Wed Aug 18 17:32:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4358.5
Time prior to 1st pass: 4358.5
Total DFT energy = -563.891560126182
One electron energy = -1575.472693451327
Coulomb energy = 669.079716304614
Exchange-Corr. energy = -62.075928292570
Nuclear repulsion energy = 404.577345313101
Numeric. integr. density = 65.999992597149
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000030 0.000040 -0.000109
2 C -2.975282 -1.332070 1.572474 0.000527 0.001141 -0.000576
3 O -1.650799 0.145118 -0.235344 -0.001044 -0.001569 0.001021
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 4499.7 date: Wed Aug 18 17:35:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4502.9
Time prior to 1st pass: 4502.9
Total DFT energy = -563.891558384684
One electron energy = -1575.493591120143
Coulomb energy = 669.089335617002
Exchange-Corr. energy = -62.076106641084
Nuclear repulsion energy = 404.588803759541
Numeric. integr. density = 65.999993401931
Total iterative time = 73.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000021 0.000088 -0.000067
2 C -2.975282 -1.332070 1.572474 0.000600 0.000614 -0.001331
3 O -1.650799 0.155118 -0.225344 -0.001179 -0.001060 0.001941
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 4642.1 date: Wed Aug 18 17:37:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4645.1
Time prior to 1st pass: 4645.2
Total DFT energy = -563.891557645531
One electron energy = -1575.319756685681
Coulomb energy = 669.009531036336
Exchange-Corr. energy = -62.074130051241
Nuclear repulsion energy = 404.492798055054
Numeric. integr. density = 65.999992449747
Total iterative time = 72.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000182 -0.000013 -0.000036
2 C -2.975282 -1.332070 1.572474 -0.000198 -0.000506 0.001300
3 O -1.650799 0.155118 -0.245344 0.000910 0.001013 -0.001970
4 Si 1.480794 0.385552 -0.438168 0.000000 0.000000 0.000000
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 4784.0 date: Wed Aug 18 17:39:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4787.1
Time prior to 1st pass: 4787.1
Total DFT energy = -563.891546657180
One electron energy = -1575.244175232596
Coulomb energy = 668.971871771882
Exchange-Corr. energy = -62.074442561672
Nuclear repulsion energy = 404.455199365205
Numeric. integr. density = 65.999991603004
Total iterative time = 120.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000044 -0.000059
2 C -2.975282 -1.332070 1.572474 -0.000104 -0.000086 0.000147
3 O -1.650799 0.155118 -0.235344 -0.002282 -0.000196 0.000156
4 Si 1.490794 0.385552 -0.438168 0.004166 0.000031 0.000005
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 4979.8 date: Wed Aug 18 17:43:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4983.0
Time prior to 1st pass: 4983.0
Total DFT energy = -563.891549291379
One electron energy = -1575.570517863412
Coulomb energy = 669.127623033811
Exchange-Corr. energy = -62.075795689196
Nuclear repulsion energy = 404.627141227419
Numeric. integr. density = 65.999994352140
Total iterative time = 123.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000032 -0.000046
2 C -2.975282 -1.332070 1.572474 0.000484 0.000167 -0.000153
3 O -1.650799 0.155118 -0.235344 0.002133 0.000186 -0.000219
4 Si 1.470794 0.385552 -0.438168 -0.003942 -0.000165 0.000210
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 5178.2 date: Wed Aug 18 17:46:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5181.3
Time prior to 1st pass: 5181.4
Total DFT energy = -563.891551784770
One electron energy = -1575.373640208998
Coulomb energy = 669.033277846399
Exchange-Corr. energy = -62.075019866519
Nuclear repulsion energy = 404.523830444348
Numeric. integr. density = 65.999990175422
Total iterative time = 98.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000106 0.000023 -0.000043
2 C -2.975282 -1.332070 1.572474 0.000072 0.000012 0.000007
3 O -1.650799 0.155118 -0.235344 -0.000222 -0.000405 0.000028
4 Si 1.480794 0.395552 -0.438168 0.000264 0.003347 -0.000044
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 5351.9 date: Wed Aug 18 17:49:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5355.0
Time prior to 1st pass: 5355.0
Total DFT energy = -563.891549574601
One electron energy = -1575.437760118890
Coulomb energy = 669.063355158144
Exchange-Corr. energy = -62.075050637383
Nuclear repulsion energy = 404.557906023528
Numeric. integr. density = 65.999995378035
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000095 0.000055 -0.000060
2 C -2.975282 -1.332070 1.572474 0.000312 0.000082 -0.000021
3 O -1.650799 0.155118 -0.235344 -0.000024 0.000391 -0.000079
4 Si 1.480794 0.375552 -0.438168 0.000068 -0.003493 0.000230
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 5499.0 date: Wed Aug 18 17:51:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5502.1
Time prior to 1st pass: 5502.2
Total DFT energy = -563.891548947847
One electron energy = -1575.441480097666
Coulomb energy = 669.065272714526
Exchange-Corr. energy = -62.075078115515
Nuclear repulsion energy = 404.559736550808
Numeric. integr. density = 65.999996482141
Total iterative time = 71.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000091 0.000046 -0.000073
2 C -2.975282 -1.332070 1.572474 0.000329 0.000055 -0.000040
3 O -1.650799 0.155118 -0.235344 -0.000048 0.000041 -0.000445
4 Si 1.480794 0.385552 -0.428168 0.000064 -0.000183 0.003582
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 5645.4 date: Wed Aug 18 17:54:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5648.6
Time prior to 1st pass: 5648.6
Total DFT energy = -563.891551900612
One electron energy = -1575.370315362732
Coulomb energy = 669.031793947014
Exchange-Corr. energy = -62.075045332546
Nuclear repulsion energy = 404.522014847652
Numeric. integr. density = 65.999989088884
Total iterative time = 96.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000106 0.000028 -0.000034
2 C -2.975282 -1.332070 1.572474 0.000049 0.000029 0.000026
3 O -1.650799 0.155118 -0.235344 -0.000195 -0.000063 0.000384
4 Si 1.480794 0.385552 -0.448168 0.000268 0.000090 -0.003363
5 C 2.825987 1.696788 2.579597 0.000000 0.000000 0.000000
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 5814.9 date: Wed Aug 18 17:57:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5818.0
Time prior to 1st pass: 5818.1
Total DFT energy = -563.891544536900
One electron energy = -1575.303504682263
Coulomb energy = 668.994445697047
Exchange-Corr. energy = -62.074948519681
Nuclear repulsion energy = 404.492462967997
Numeric. integr. density = 65.999992832895
Total iterative time = 71.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000108 0.000031 -0.000049
2 C -2.975282 -1.332070 1.572474 0.000235 0.000087 -0.000063
3 O -1.650799 0.155118 -0.235344 -0.000277 -0.000106 -0.000153
4 Si 1.480794 0.385552 -0.438168 -0.000376 -0.000196 -0.000184
5 C 2.835987 1.696788 2.579597 0.004806 -0.000174 -0.000366
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 5965.2 date: Wed Aug 18 17:59:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5968.3
Time prior to 1st pass: 5968.4
Total DFT energy = -563.891543176274
One electron energy = -1575.510128368672
Coulomb energy = 669.104424055192
Exchange-Corr. energy = -62.075259754614
Nuclear repulsion energy = 404.589420891819
Numeric. integr. density = 65.999993022626
Total iterative time = 74.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000097 0.000045 -0.000056
2 C -2.975282 -1.332070 1.572474 0.000146 -0.000004 0.000055
3 O -1.650799 0.155118 -0.235344 0.000045 0.000087 0.000098
4 Si 1.480794 0.385552 -0.438168 0.000686 0.000074 0.000391
5 C 2.815987 1.696788 2.579597 -0.004880 0.000261 0.000448
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 6117.3 date: Wed Aug 18 18:02:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6120.4
Time prior to 1st pass: 6120.4
Total DFT energy = -563.891543351202
One electron energy = -1575.327893129175
Coulomb energy = 669.009918356311
Exchange-Corr. energy = -62.075379776494
Nuclear repulsion energy = 404.501811198155
Numeric. integr. density = 65.999993917440
Total iterative time = 96.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000198 0.000042 -0.000012
3 O -1.650799 0.155118 -0.235344 -0.000131 0.000022 -0.000045
4 Si 1.480794 0.385552 -0.438168 0.000016 -0.000636 -0.000213
5 C 2.825987 1.706788 2.579597 -0.000346 0.004958 -0.000320
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 6291.2 date: Wed Aug 18 18:04:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6294.3
Time prior to 1st pass: 6294.4
Total DFT energy = -563.891544073135
One electron energy = -1575.487943641671
Coulomb energy = 669.091427029948
Exchange-Corr. energy = -62.075051795534
Nuclear repulsion energy = 404.580024334122
Numeric. integr. density = 65.999991971699
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000178 0.000039 0.000007
3 O -1.650799 0.155118 -0.235344 -0.000102 -0.000041 -0.000010
4 Si 1.480794 0.385552 -0.438168 0.000299 0.000514 0.000411
5 C 2.825987 1.686788 2.579597 0.000090 -0.004853 0.000463
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 6444.0 date: Wed Aug 18 18:07:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6447.1
Time prior to 1st pass: 6447.2
Total DFT energy = -563.891546653286
One electron energy = -1575.251536317930
Coulomb energy = 668.971430795769
Exchange-Corr. energy = -62.075634311906
Nuclear repulsion energy = 404.464193180781
Numeric. integr. density = 65.999990327732
Total iterative time = 95.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000100 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000180 0.000037 0.000004
3 O -1.650799 0.155118 -0.235344 -0.000090 -0.000006 0.000027
4 Si 1.480794 0.385552 -0.438168 -0.000161 -0.000381 -0.001068
5 C 2.825987 1.696788 2.589597 -0.000522 -0.000405 0.004230
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 6617.4 date: Wed Aug 18 18:10:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6620.5
Time prior to 1st pass: 6620.5
Total DFT energy = -563.891547864465
One electron energy = -1575.566703113621
Coulomb energy = 669.132239578695
Exchange-Corr. energy = -62.075000208227
Nuclear repulsion energy = 404.617915878688
Numeric. integr. density = 65.999994510999
Total iterative time = 71.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000099 0.000038 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000187 0.000038 -0.000004
3 O -1.650799 0.155118 -0.235344 -0.000140 -0.000014 -0.000082
4 Si 1.480794 0.385552 -0.438168 0.000491 0.000266 0.001299
5 C 2.825987 1.696788 2.569597 0.000290 0.000386 -0.004130
6 C 2.918651 -2.799536 -1.088711 0.000000 0.000000 0.000000
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 6768.1 date: Wed Aug 18 18:12:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6771.2
Time prior to 1st pass: 6771.3
Total DFT energy = -563.891544940306
One electron energy = -1575.298423634594
Coulomb energy = 668.991810079283
Exchange-Corr. energy = -62.074950336941
Nuclear repulsion energy = 404.490018951947
Numeric. integr. density = 65.999993719323
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000107 0.000036 -0.000045
2 C -2.975282 -1.332070 1.572474 0.000234 0.000091 -0.000060
3 O -1.650799 0.155118 -0.235344 -0.000281 0.000128 0.000039
4 Si 1.480794 0.385552 -0.438168 -0.000396 0.000268 0.000178
5 C 2.825987 1.696788 2.579597 -0.000025 -0.000033 0.000026
6 C 2.928651 -2.799536 -1.088711 0.004763 0.000413 0.000085
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 6921.4 date: Wed Aug 18 18:15:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 6924.5
Time prior to 1st pass: 6924.6
Total DFT energy = -563.891543044642
One electron energy = -1575.515236066450
Coulomb energy = 669.107074819195
Exchange-Corr. energy = -62.075258067698
Nuclear repulsion energy = 404.591876270311
Numeric. integr. density = 65.999992144684
Total iterative time = 70.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000096 0.000039 -0.000060
2 C -2.975282 -1.332070 1.572474 0.000145 -0.000009 0.000052
3 O -1.650799 0.155118 -0.235344 0.000049 -0.000147 -0.000092
4 Si 1.480794 0.385552 -0.438168 0.000706 -0.000396 0.000025
5 C 2.825987 1.696788 2.579597 -0.000168 0.000087 0.000073
6 C 2.908651 -2.799536 -1.088711 -0.004865 -0.000517 -0.000181
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 7072.7 date: Wed Aug 18 18:17:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7075.8
Time prior to 1st pass: 7075.8
Total DFT energy = -563.891548107589
One electron energy = -1575.577213739406
Coulomb energy = 669.137631465181
Exchange-Corr. energy = -62.074986083949
Nuclear repulsion energy = 404.623020250586
Numeric. integr. density = 65.999991727364
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000098 0.000039 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000185 0.000041 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000141 0.000046 -0.000026
4 Si 1.480794 0.385552 -0.438168 0.000534 -0.001348 -0.000063
5 C 2.825987 1.696788 2.579597 -0.000061 -0.000016 0.000031
6 C 2.918651 -2.789536 -1.088711 0.000331 0.004030 -0.000223
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 7224.7 date: Wed Aug 18 18:20:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7227.9
Time prior to 1st pass: 7227.9
Total DFT energy = -563.891547485362
One electron energy = -1575.241191550962
Coulomb energy = 668.966169124583
Exchange-Corr. energy = -62.075654337905
Nuclear repulsion energy = 404.459129278921
Numeric. integr. density = 65.999993327699
Total iterative time = 97.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000036 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000182 0.000035 0.000002
3 O -1.650799 0.155118 -0.235344 -0.000089 -0.000063 -0.000027
4 Si 1.480794 0.385552 -0.438168 -0.000204 0.001197 0.000264
5 C 2.825987 1.696788 2.579597 -0.000133 0.000067 0.000062
6 C 2.918651 -2.809536 -1.088711 -0.000598 -0.004123 0.000198
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 7407.3 date: Wed Aug 18 18:23:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7410.4
Time prior to 1st pass: 7410.4
Total DFT energy = -563.891543454950
One electron energy = -1575.452032311591
Coulomb energy = 669.072785756606
Exchange-Corr. energy = -62.075068440829
Nuclear repulsion energy = 404.562771540864
Numeric. integr. density = 65.999992505749
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000039 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000181 0.000033 -0.000002
3 O -1.650799 0.155118 -0.235344 -0.000101 -0.000027 0.000010
4 Si 1.480794 0.385552 -0.438168 0.000232 -0.000214 -0.000372
5 C 2.825987 1.696788 2.579597 -0.000037 -0.000134 0.000042
6 C 2.918651 -2.799536 -1.078711 -0.000006 -0.000306 0.005001
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 7560.7 date: Wed Aug 18 18:26:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7563.8
Time prior to 1st pass: 7563.8
Total DFT energy = -563.891542613986
One electron energy = -1575.362069561667
Coulomb energy = 669.026722906098
Exchange-Corr. energy = -62.075208116983
Nuclear repulsion energy = 404.519012158566
Numeric. integr. density = 65.999993125855
Total iterative time = 119.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000036 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000200 0.000050 -0.000008
3 O -1.650799 0.155118 -0.235344 -0.000134 0.000009 -0.000063
4 Si 1.480794 0.385552 -0.438168 0.000080 0.000098 0.000575
5 C 2.825987 1.696788 2.579597 -0.000158 0.000181 0.000051
6 C 2.918651 -2.799536 -1.098711 -0.000271 0.000105 -0.005072
7 C 2.044573 2.598807 -3.137236 0.000000 0.000000 0.000000
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 7763.9 date: Wed Aug 18 18:29:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7767.0
Time prior to 1st pass: 7767.1
Total DFT energy = -563.891542320594
One electron energy = -1575.351683360121
Coulomb energy = 669.018857125641
Exchange-Corr. energy = -62.074780313530
Nuclear repulsion energy = 404.516064227415
Numeric. integr. density = 65.999993248907
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000107 0.000029 -0.000042
2 C -2.975282 -1.332070 1.572474 0.000207 0.000071 -0.000041
3 O -1.650799 0.155118 -0.235344 -0.000242 -0.000151 0.000144
4 Si 1.480794 0.385552 -0.438168 -0.000233 -0.000140 0.000198
5 C 2.825987 1.696788 2.579597 -0.000047 0.000069 -0.000008
6 C 2.918651 -2.799536 -1.088711 -0.000059 -0.000009 -0.000090
7 C 2.054573 2.598807 -3.137236 0.005138 -0.000053 0.000075
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 7919.9 date: Wed Aug 18 18:32:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 7923.0
Time prior to 1st pass: 7923.1
Total DFT energy = -563.891543089172
One electron energy = -1575.461770511515
Coulomb energy = 669.079915381947
Exchange-Corr. energy = -62.075428200719
Nuclear repulsion energy = 404.565740241115
Numeric. integr. density = 65.999992675737
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000097 0.000046 -0.000063
2 C -2.975282 -1.332070 1.572474 0.000172 0.000012 0.000033
3 O -1.650799 0.155118 -0.235344 0.000012 0.000132 -0.000198
4 Si 1.480794 0.385552 -0.438168 0.000541 0.000015 0.000007
5 C 2.825987 1.696788 2.579597 -0.000147 -0.000015 0.000107
6 C 2.918651 -2.799536 -1.088711 -0.000162 -0.000113 0.000025
7 C 2.034573 2.598807 -3.137236 -0.004965 0.000185 -0.000215
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 8074.0 date: Wed Aug 18 18:34:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8077.1
Time prior to 1st pass: 8077.1
Total DFT energy = -563.891544652275
One electron energy = -1575.278476521087
Coulomb energy = 668.982559293739
Exchange-Corr. energy = -62.075104083043
Nuclear repulsion energy = 404.479476658117
Numeric. integr. density = 65.999993253705
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000104 0.000037 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000211 0.000060 -0.000023
3 O -1.650799 0.155118 -0.235344 -0.000141 -0.000010 0.000003
4 Si 1.480794 0.385552 -0.438168 0.000045 -0.000912 0.000624
5 C 2.825987 1.696788 2.579597 -0.000088 0.000102 -0.000010
6 C 2.918651 -2.799536 -1.088711 -0.000136 -0.000136 0.000103
7 C 2.044573 2.608807 -3.137236 -0.000123 0.004708 0.000539
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 8228.5 date: Wed Aug 18 18:37:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8231.6
Time prior to 1st pass: 8231.6
Total DFT energy = -563.891545452284
One electron energy = -1575.531211154653
Coulomb energy = 669.111871020440
Exchange-Corr. energy = -62.074691623791
Nuclear repulsion energy = 404.602486305720
Numeric. integr. density = 65.999991972473
Total iterative time = 97.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000185 0.000034 0.000001
3 O -1.650799 0.155118 -0.235344 -0.000102 -0.000013 -0.000053
4 Si 1.480794 0.385552 -0.438168 0.000263 0.000790 -0.000432
5 C 2.825987 1.696788 2.579597 -0.000107 -0.000046 0.000108
6 C 2.918651 -2.799536 -1.088711 -0.000085 0.000012 -0.000170
7 C 2.044573 2.588807 -3.137236 0.000119 -0.004541 -0.000626
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 8407.5 date: Wed Aug 18 18:40:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8410.6
Time prior to 1st pass: 8410.7
Total DFT energy = -563.891546883911
One electron energy = -1575.558363857382
Coulomb energy = 669.125610217932
Exchange-Corr. energy = -62.074621805691
Nuclear repulsion energy = 404.615828561230
Numeric. integr. density = 65.999993962682
Total iterative time = 97.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000184 0.000036 0.000005
3 O -1.650799 0.155118 -0.235344 -0.000103 0.000012 -0.000029
4 Si 1.480794 0.385552 -0.438168 0.000290 0.000480 -0.000972
5 C 2.825987 1.696788 2.579597 -0.000072 0.000136 -0.000040
6 C 2.918651 -2.799536 -1.088711 -0.000115 -0.000089 0.000023
7 C 2.044573 2.598807 -3.127236 0.000152 0.000602 0.004316
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 8586.6 date: Wed Aug 18 18:43:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8589.7
Time prior to 1st pass: 8589.8
Total DFT energy = -563.891545568632
One electron energy = -1575.250903219617
Coulomb energy = 668.968235457230
Exchange-Corr. energy = -62.075110263635
Nuclear repulsion energy = 404.466232457390
Numeric. integr. density = 65.999991456950
Total iterative time = 73.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000104 0.000036 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000213 0.000058 -0.000028
3 O -1.650799 0.155118 -0.235344 -0.000140 -0.000036 -0.000020
4 Si 1.480794 0.385552 -0.438168 0.000019 -0.000586 0.001162
5 C 2.825987 1.696788 2.579597 -0.000120 -0.000079 0.000142
6 C 2.918651 -2.799536 -1.088711 -0.000107 -0.000034 -0.000090
7 C 2.044573 2.598807 -3.147236 -0.000143 -0.000563 -0.004469
8 H -6.846345 -2.177570 2.520882 0.000000 0.000000 0.000000
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 8741.5 date: Wed Aug 18 18:45:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8744.6
Time prior to 1st pass: 8744.7
Total DFT energy = -563.891561525592
One electron energy = -1575.439352227997
Coulomb energy = 669.065953710409
Exchange-Corr. energy = -62.075994084538
Nuclear repulsion energy = 404.557831076534
Numeric. integr. density = 65.999992858163
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.001241 -0.000665 0.000801
2 C -2.975282 -1.332070 1.572474 0.000087 -0.000148 0.000229
3 O -1.650799 0.155118 -0.235344 -0.000220 -0.000015 -0.000024
4 Si 1.480794 0.385552 -0.438168 0.000174 -0.000064 0.000105
5 C 2.825987 1.696788 2.579597 -0.000100 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000114 -0.000060 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000023 0.000049 -0.000055
8 H -6.836345 -2.177570 2.520882 0.001276 0.000812 -0.000983
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 8895.7 date: Wed Aug 18 18:48:21 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 8898.8
Time prior to 1st pass: 8898.8
Total DFT energy = -563.891562457369
One electron energy = -1575.373651364540
Coulomb energy = 669.032061999755
Exchange-Corr. energy = -62.074091480195
Nuclear repulsion energy = 404.524118387611
Numeric. integr. density = 65.999993018024
Total iterative time = 97.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.001043 0.000734 -0.000898
2 C -2.975282 -1.332070 1.572474 0.000280 0.000226 -0.000231
3 O -1.650799 0.155118 -0.235344 -0.000011 -0.000004 -0.000032
4 Si 1.480794 0.385552 -0.438168 0.000143 -0.000057 0.000097
5 C 2.825987 1.696788 2.579597 -0.000094 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000108 -0.000062 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000033 0.000051 -0.000057
8 H -6.856345 -2.177570 2.520882 -0.001190 -0.000774 0.000943
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 9076.3 date: Wed Aug 18 18:51:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9079.4
Time prior to 1st pass: 9079.5
Total DFT energy = -563.891561322537
One electron energy = -1575.427170562378
Coulomb energy = 669.059457079346
Exchange-Corr. energy = -62.075972843009
Nuclear repulsion energy = 404.552125003504
Numeric. integr. density = 65.999992984231
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000821 -0.001213 0.000905
2 C -2.975282 -1.332070 1.572474 0.000202 0.000041 -0.000034
3 O -1.650799 0.155118 -0.235344 -0.000112 0.000005 -0.000029
4 Si 1.480794 0.385552 -0.438168 0.000164 -0.000057 0.000101
5 C 2.825987 1.696788 2.579597 -0.000097 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000112 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000029 0.000050 -0.000056
8 H -6.846345 -2.167570 2.520882 0.000843 0.001342 -0.001081
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 9231.2 date: Wed Aug 18 18:53:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9234.3
Time prior to 1st pass: 9234.4
Total DFT energy = -563.891561590420
One electron energy = -1575.386647401449
Coulomb energy = 669.039519912866
Exchange-Corr. energy = -62.074232706708
Nuclear repulsion energy = 404.529798604871
Numeric. integr. density = 65.999992894896
Total iterative time = 71.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000603 0.001286 -0.000991
2 C -2.975282 -1.332070 1.572474 0.000178 0.000043 0.000024
3 O -1.650799 0.155118 -0.235344 -0.000121 -0.000025 -0.000024
4 Si 1.480794 0.385552 -0.438168 0.000148 -0.000065 0.000102
5 C 2.825987 1.696788 2.579597 -0.000098 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000060 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.187570 2.520882 -0.000742 -0.001310 0.001033
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 9386.7 date: Wed Aug 18 18:56:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9389.8
Time prior to 1st pass: 9389.9
Total DFT energy = -563.891559475052
One electron energy = -1575.382556995949
Coulomb energy = 669.037459004218
Exchange-Corr. energy = -62.074036453199
Nuclear repulsion energy = 404.527574969878
Numeric. integr. density = 65.999992786603
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000751 0.000973 -0.001668
2 C -2.975282 -1.332070 1.572474 0.000174 0.000008 0.000013
3 O -1.650799 0.155118 -0.235344 -0.000125 -0.000013 -0.000010
4 Si 1.480794 0.385552 -0.438168 0.000146 -0.000062 0.000106
5 C 2.825987 1.696788 2.579597 -0.000096 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.177570 2.530882 -0.000907 -0.001030 0.001720
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 9540.7 date: Wed Aug 18 18:59:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9543.8
Time prior to 1st pass: 9543.8
Total DFT energy = -563.891559172554
One electron energy = -1575.431314736546
Coulomb energy = 669.061548238928
Exchange-Corr. energy = -62.076173077080
Nuclear repulsion energy = 404.554380402144
Numeric. integr. density = 65.999993097503
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000979 -0.000924 0.001580
2 C -2.975282 -1.332070 1.572474 0.000207 0.000077 -0.000022
3 O -1.650799 0.155118 -0.235344 -0.000108 -0.000007 -0.000043
4 Si 1.480794 0.385552 -0.438168 0.000166 -0.000060 0.000097
5 C 2.825987 1.696788 2.579597 -0.000098 0.000028 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000060 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000029 0.000050 -0.000056
8 H -6.846345 -2.177570 2.510882 0.001018 0.001085 -0.001767
9 H -6.310891 -1.677901 -0.743307 0.000000 0.000000 0.000000
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 9695.5 date: Wed Aug 18 19:01:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9698.6
Time prior to 1st pass: 9698.7
Total DFT energy = -563.891564955814
One electron energy = -1575.433585663001
Coulomb energy = 669.062139592888
Exchange-Corr. energy = -62.075467528152
Nuclear repulsion energy = 404.555348642451
Numeric. integr. density = 65.999992966349
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000712 -0.000148 -0.000600
2 C -2.975282 -1.332070 1.572474 0.000082 -0.000067 -0.000352
3 O -1.650799 0.155118 -0.235344 -0.000081 -0.000000 -0.000015
4 Si 1.480794 0.385552 -0.438168 0.000152 -0.000061 0.000096
5 C 2.825987 1.696788 2.579597 -0.000097 0.000028 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000060 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000029 0.000051 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000084 0.000081 0.000138
9 H -6.300891 -1.677901 -0.743307 0.000663 0.000196 0.000681
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 9847.9 date: Wed Aug 18 19:04:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 9851.0
Time prior to 1st pass: 9851.1
Total DFT energy = -563.891564628400
One electron energy = -1575.380206461051
Coulomb energy = 669.036811506292
Exchange-Corr. energy = -62.074731704864
Nuclear repulsion energy = 404.526562031223
Numeric. integr. density = 65.999992900157
Total iterative time = 70.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000516 0.000225 0.000499
2 C -2.975282 -1.332070 1.572474 0.000298 0.000150 0.000342
3 O -1.650799 0.155118 -0.235344 -0.000151 -0.000019 -0.000039
4 Si 1.480794 0.385552 -0.438168 0.000158 -0.000061 0.000107
5 C 2.825987 1.696788 2.579597 -0.000097 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000062 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000002 -0.000053 -0.000166
9 H -6.320891 -1.677901 -0.743307 -0.000693 -0.000197 -0.000616
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 10001.5 date: Wed Aug 18 19:06:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10004.6
Time prior to 1st pass: 10004.6
Total DFT energy = -563.891564443855
One electron energy = -1575.419496959281
Coulomb energy = 669.055222458162
Exchange-Corr. energy = -62.075549603207
Nuclear repulsion energy = 404.548259660470
Numeric. integr. density = 65.999993036986
Total iterative time = 72.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000288 -0.000697 -0.000806
2 C -2.975282 -1.332070 1.572474 0.000195 0.000050 0.000042
3 O -1.650799 0.155118 -0.235344 -0.000118 -0.000012 -0.000029
4 Si 1.480794 0.385552 -0.438168 0.000153 -0.000060 0.000101
5 C 2.825987 1.696788 2.579597 -0.000096 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000029 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000102 0.000073 0.000153
9 H -6.310891 -1.667901 -0.743307 0.000184 0.000745 0.000861
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 10155.4 date: Wed Aug 18 19:09:21 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10158.5
Time prior to 1st pass: 10158.5
Total DFT energy = -563.891564429788
One electron energy = -1575.394227147532
Coulomb energy = 669.043696551625
Exchange-Corr. energy = -62.074649626182
Nuclear repulsion energy = 404.533615792300
Numeric. integr. density = 65.999992831318
Total iterative time = 71.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000084 0.000781 0.000700
2 C -2.975282 -1.332070 1.572474 0.000187 0.000033 -0.000051
3 O -1.650799 0.155118 -0.235344 -0.000115 -0.000007 -0.000025
4 Si 1.480794 0.385552 -0.438168 0.000158 -0.000062 0.000102
5 C 2.825987 1.696788 2.579597 -0.000098 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000060 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 -0.000015 -0.000045 -0.000180
9 H -6.310891 -1.687901 -0.743307 -0.000209 -0.000751 -0.000792
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 10308.0 date: Wed Aug 18 19:11:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10311.1
Time prior to 1st pass: 10311.2
Total DFT energy = -563.891552838422
One electron energy = -1575.437824435408
Coulomb energy = 669.064591755662
Exchange-Corr. energy = -62.076640560263
Nuclear repulsion energy = 404.558320401587
Numeric. integr. density = 65.999993175014
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000691 -0.000730 -0.002781
2 C -2.975282 -1.332070 1.572474 0.000168 0.000033 -0.000064
3 O -1.650799 0.155118 -0.235344 -0.000118 -0.000012 -0.000008
4 Si 1.480794 0.385552 -0.438168 0.000164 -0.000060 0.000100
5 C 2.825987 1.696788 2.579597 -0.000097 0.000029 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000060 -0.000034
7 C 2.044573 2.598807 -3.137236 0.000028 0.000049 -0.000057
8 H -6.846345 -2.177570 2.520882 -0.000004 -0.000050 -0.000202
9 H -6.310891 -1.677901 -0.733307 0.000649 0.000841 0.002996
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 10459.7 date: Wed Aug 18 19:14:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10462.8
Time prior to 1st pass: 10462.9
Total DFT energy = -563.891553707145
One electron energy = -1575.376177324685
Coulomb energy = 669.034480658215
Exchange-Corr. energy = -62.073578962327
Nuclear repulsion energy = 404.523721921651
Numeric. integr. density = 65.999992711835
Total iterative time = 71.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000461 0.000773 0.002600
2 C -2.975282 -1.332070 1.572474 0.000214 0.000051 0.000057
3 O -1.650799 0.155118 -0.235344 -0.000114 -0.000008 -0.000046
4 Si 1.480794 0.385552 -0.438168 0.000148 -0.000062 0.000103
5 C 2.825987 1.696788 2.579597 -0.000098 0.000026 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000062 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000030 0.000051 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000090 0.000078 0.000172
9 H -6.310891 -1.677901 -0.753307 -0.000649 -0.000810 -0.002854
10 H -6.364795 0.919711 1.351954 0.000000 0.000000 0.000000
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 10611.7 date: Wed Aug 18 19:16:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10614.8
Time prior to 1st pass: 10614.9
Total DFT energy = -563.891564718337
One electron energy = -1575.434535339227
Coulomb energy = 669.062600064572
Exchange-Corr. energy = -62.075510700694
Nuclear repulsion energy = 404.555881257013
Numeric. integr. density = 65.999992876070
Total iterative time = 73.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000745 0.000676 0.000018
2 C -2.975282 -1.332070 1.572474 0.000072 0.000401 0.000026
3 O -1.650799 0.155118 -0.235344 -0.000080 -0.000023 -0.000033
4 Si 1.480794 0.385552 -0.438168 0.000152 -0.000055 0.000101
5 C 2.825987 1.696788 2.579597 -0.000096 0.000027 0.000048
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000061 -0.000034
7 C 2.044573 2.598807 -3.137236 0.000029 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000089 -0.000148 -0.000047
9 H -6.310891 -1.677901 -0.743307 0.000002 -0.000077 0.000037
10 H -6.354795 0.919711 1.351954 0.000704 -0.000774 -0.000054
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 10767.4 date: Wed Aug 18 19:19:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10770.5
Time prior to 1st pass: 10770.6
Total DFT energy = -563.891564475547
One electron energy = -1575.379263653821
Coulomb energy = 669.036354721819
Exchange-Corr. energy = -62.074688922899
Nuclear repulsion energy = 404.526033379353
Numeric. integr. density = 65.999992995324
Total iterative time = 71.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000550 -0.000602 -0.000122
2 C -2.975282 -1.332070 1.572474 0.000308 -0.000316 -0.000035
3 O -1.650799 0.155118 -0.235344 -0.000152 0.000003 -0.000021
4 Si 1.480794 0.385552 -0.438168 0.000158 -0.000066 0.000103
5 C 2.825987 1.696788 2.579597 -0.000098 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000061 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 -0.000004 0.000175 0.000018
9 H -6.310891 -1.677901 -0.743307 -0.000028 0.000076 0.000030
10 H -6.374795 0.919711 1.351954 -0.000728 0.000713 0.000062
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 10921.6 date: Wed Aug 18 19:22:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 10924.7
Time prior to 1st pass: 10924.8
Total DFT energy = -563.891552694739
One electron energy = -1575.374824673594
Coulomb energy = 669.033848647600
Exchange-Corr. energy = -62.073520424165
Nuclear repulsion energy = 404.522943755419
Numeric. integr. density = 65.999993077029
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000547 -0.002801 -0.000313
2 C -2.975282 -1.332070 1.572474 0.000211 0.000000 0.000000
3 O -1.650799 0.155118 -0.235344 -0.000114 0.000007 -0.000034
4 Si 1.480794 0.385552 -0.438168 0.000149 -0.000062 0.000102
5 C 2.825987 1.696788 2.579597 -0.000096 0.000027 0.000051
6 C 2.918651 -2.799536 -1.088711 -0.000112 -0.000060 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000030 0.000050 -0.000057
8 H -6.846345 -2.177570 2.520882 0.000082 -0.000144 -0.000033
9 H -6.310891 -1.677901 -0.743307 0.000005 -0.000091 0.000022
10 H -6.364795 0.929711 1.351954 -0.000738 0.003059 0.000284
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 11074.5 date: Wed Aug 18 19:24:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11077.6
Time prior to 1st pass: 11077.6
Total DFT energy = -563.891551726165
One electron energy = -1575.439198915883
Coulomb energy = 669.065234585148
Exchange-Corr. energy = -62.076700817963
Nuclear repulsion energy = 404.559113422533
Numeric. integr. density = 65.999992814239
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000783 0.002966 0.000219
2 C -2.975282 -1.332070 1.572474 0.000172 0.000082 -0.000009
3 O -1.650799 0.155118 -0.235344 -0.000119 -0.000027 -0.000020
4 Si 1.480794 0.385552 -0.438168 0.000162 -0.000060 0.000101
5 C 2.825987 1.696788 2.579597 -0.000097 0.000028 0.000048
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000061 -0.000034
7 C 2.044573 2.598807 -3.137236 0.000028 0.000051 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000004 0.000172 0.000004
9 H -6.310891 -1.677901 -0.743307 -0.000030 0.000090 0.000046
10 H -6.364795 0.909711 1.351954 0.000750 -0.003209 -0.000288
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 11228.3 date: Wed Aug 18 19:27:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11231.4
Time prior to 1st pass: 11231.4
Total DFT energy = -563.891565688701
One electron energy = -1575.401474335454
Coulomb energy = 669.047152513039
Exchange-Corr. energy = -62.074977269971
Nuclear repulsion energy = 404.537733403685
Numeric. integr. density = 65.999992866360
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000036 -0.000236 -0.000566
2 C -2.975282 -1.332070 1.572474 0.000178 0.000108 -0.000006
3 O -1.650799 0.155118 -0.235344 -0.000114 -0.000016 -0.000028
4 Si 1.480794 0.385552 -0.438168 0.000160 -0.000061 0.000102
5 C 2.825987 1.696788 2.579597 -0.000097 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000028 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 -0.000029 0.000222 0.000010
9 H -6.310891 -1.677901 -0.743307 0.000071 -0.000293 0.000012
10 H -6.364795 0.919711 1.361954 -0.000070 0.000261 0.000507
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 11381.3 date: Wed Aug 18 19:29:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11384.4
Time prior to 1st pass: 11384.5
Total DFT energy = -563.891565754696
One electron energy = -1575.412216851883
Coulomb energy = 669.051747443606
Exchange-Corr. energy = -62.075219579725
Nuclear repulsion energy = 404.544123233305
Numeric. integr. density = 65.999992997706
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000165 0.000301 0.000458
2 C -2.975282 -1.332070 1.572474 0.000204 -0.000024 -0.000003
3 O -1.650799 0.155118 -0.235344 -0.000119 -0.000003 -0.000026
4 Si 1.480794 0.385552 -0.438168 0.000151 -0.000061 0.000100
5 C 2.825987 1.696788 2.579597 -0.000097 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000060 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000029 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000115 -0.000194 -0.000038
9 H -6.310891 -1.677901 -0.743307 -0.000096 0.000294 0.000055
10 H -6.364795 0.919711 1.341954 0.000048 -0.000314 -0.000496
11 H -2.430471 -3.320838 1.393622 0.000000 0.000000 0.000000
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 11534.6 date: Wed Aug 18 19:32:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11537.7
Time prior to 1st pass: 11537.8
Total DFT energy = -563.891564662680
One electron energy = -1575.408820724358
Coulomb energy = 669.050730186296
Exchange-Corr. energy = -62.074667928166
Nuclear repulsion energy = 404.541193803548
Numeric. integr. density = 65.999993215639
Total iterative time = 72.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000214 0.000368 -0.000007
2 C -2.975282 -1.332070 1.572474 -0.000511 0.000703 0.000056
3 O -1.650799 0.155118 -0.235344 -0.000101 -0.000233 0.000012
4 Si 1.480794 0.385552 -0.438168 0.000181 -0.000088 0.000104
5 C 2.825987 1.696788 2.579597 -0.000101 0.000029 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000105 -0.000055 -0.000035
7 C 2.044573 2.598807 -3.137236 0.000025 0.000052 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000054 0.000009 -0.000010
9 H -6.310891 -1.677901 -0.743307 0.000005 -0.000006 0.000031
10 H -6.364795 0.919711 1.351954 -0.000076 -0.000027 -0.000010
11 H -2.420471 -3.320838 1.393622 0.000742 -0.000638 -0.000067
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 11689.7 date: Wed Aug 18 19:34:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11692.8
Time prior to 1st pass: 11692.9
Total DFT energy = -563.891563922870
One electron energy = -1575.404964551766
Coulomb energy = 669.048230225266
Exchange-Corr. energy = -62.075532782345
Nuclear repulsion energy = 404.540703185974
Numeric. integr. density = 65.999992702012
Total iterative time = 73.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000012 -0.000294 -0.000098
2 C -2.975282 -1.332070 1.572474 0.000884 -0.000619 -0.000065
3 O -1.650799 0.155118 -0.235344 -0.000130 0.000213 -0.000066
4 Si 1.480794 0.385552 -0.438168 0.000130 -0.000034 0.000099
5 C 2.825987 1.696788 2.579597 -0.000093 0.000025 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000117 -0.000067 -0.000031
7 C 2.044573 2.598807 -3.137236 0.000032 0.000049 -0.000057
8 H -6.846345 -2.177570 2.520882 0.000033 0.000019 -0.000019
9 H -6.310891 -1.677901 -0.743307 -0.000031 0.000005 0.000036
10 H -6.364795 0.919711 1.351954 0.000057 -0.000035 0.000018
11 H -2.440471 -3.320838 1.393622 -0.000813 0.000694 0.000169
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 11845.2 date: Wed Aug 18 19:37:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 11848.3
Time prior to 1st pass: 11848.3
Total DFT energy = -563.891552521289
One electron energy = -1575.454604513375
Coulomb energy = 669.072811973704
Exchange-Corr. energy = -62.076825477290
Nuclear repulsion energy = 404.567065495672
Numeric. integr. density = 65.999992387471
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000073 0.000020 -0.000067
2 C -2.975282 -1.332070 1.572474 0.000860 -0.002661 -0.000329
3 O -1.650799 0.155118 -0.235344 -0.000229 -0.000230 0.000104
4 Si 1.480794 0.385552 -0.438168 0.000220 -0.000086 0.000106
5 C 2.825987 1.696788 2.579597 -0.000104 0.000028 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000116 -0.000061 -0.000029
7 C 2.044573 2.598807 -3.137236 0.000020 0.000051 -0.000053
8 H -6.846345 -2.177570 2.520882 0.000053 0.000015 -0.000017
9 H -6.310891 -1.677901 -0.743307 -0.000013 0.000004 0.000039
10 H -6.364795 0.919711 1.351954 -0.000007 -0.000016 0.000004
11 H -2.430471 -3.310838 1.393622 -0.000717 0.003055 0.000303
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 11999.1 date: Wed Aug 18 19:40:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12002.2
Time prior to 1st pass: 12002.3
Total DFT energy = -563.891553366763
One electron energy = -1575.359479612976
Coulomb energy = 669.026309933532
Exchange-Corr. energy = -62.073398623590
Nuclear repulsion energy = 404.515014936271
Numeric. integr. density = 65.999993462375
Total iterative time = 75.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000130 0.000057 -0.000038
2 C -2.975282 -1.332070 1.572474 -0.000450 0.002655 0.000312
3 O -1.650799 0.155118 -0.235344 -0.000003 0.000210 -0.000158
4 Si 1.480794 0.385552 -0.438168 0.000090 -0.000036 0.000097
5 C 2.825987 1.696788 2.579597 -0.000090 0.000027 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000105 -0.000060 -0.000036
7 C 2.044573 2.598807 -3.137236 0.000037 0.000049 -0.000060
8 H -6.846345 -2.177570 2.520882 0.000033 0.000012 -0.000012
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000004 0.000028
10 H -6.364795 0.919711 1.351954 -0.000012 -0.000046 0.000004
11 H -2.430471 -3.330838 1.393622 0.000612 -0.002912 -0.000191
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 12154.5 date: Wed Aug 18 19:42:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12157.6
Time prior to 1st pass: 12157.6
Total DFT energy = -563.891564731549
One electron energy = -1575.398871540564
Coulomb energy = 669.044917664374
Exchange-Corr. energy = -62.075135243922
Nuclear repulsion energy = 404.537524388564
Numeric. integr. density = 65.999992251425
Total iterative time = 75.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000133 0.000091 -0.000037
2 C -2.975282 -1.332070 1.572474 0.000261 -0.000304 -0.000578
3 O -1.650799 0.155118 -0.235344 -0.000094 0.000303 -0.000057
4 Si 1.480794 0.385552 -0.438168 0.000120 -0.000046 0.000107
5 C 2.825987 1.696788 2.579597 -0.000094 0.000027 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000064 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000033 0.000050 -0.000058
8 H -6.846345 -2.177570 2.520882 0.000044 0.000011 -0.000011
9 H -6.310891 -1.677901 -0.743307 -0.000006 0.000007 0.000039
10 H -6.364795 0.919711 1.351954 -0.000019 -0.000025 0.000013
11 H -2.430471 -3.320838 1.403622 -0.000156 0.000273 0.000643
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 12310.2 date: Wed Aug 18 19:45:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12313.3
Time prior to 1st pass: 12313.4
Total DFT energy = -563.891565779105
One electron energy = -1575.414846237387
Coulomb energy = 669.054018377160
Exchange-Corr. energy = -62.075064560205
Nuclear repulsion energy = 404.544326641328
Numeric. integr. density = 65.999993649963
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000072 -0.000015 -0.000070
2 C -2.975282 -1.332070 1.572474 0.000118 0.000398 0.000572
3 O -1.650799 0.155118 -0.235344 -0.000139 -0.000323 0.000002
4 Si 1.480794 0.385552 -0.438168 0.000192 -0.000076 0.000096
5 C 2.825987 1.696788 2.579597 -0.000100 0.000028 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000058 -0.000035
7 C 2.044573 2.598807 -3.137236 0.000024 0.000051 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000042 0.000016 -0.000017
9 H -6.310891 -1.677901 -0.743307 -0.000019 -0.000008 0.000029
10 H -6.364795 0.919711 1.351954 0.000000 -0.000037 -0.000005
11 H -2.430471 -3.320838 1.383622 0.000083 -0.000226 -0.000544
12 H -2.484587 -0.724779 3.489284 0.000000 0.000000 0.000000
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 12465.8 date: Wed Aug 18 19:47:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12468.9
Time prior to 1st pass: 12469.0
Total DFT energy = -563.891564833194
One electron energy = -1575.409857675724
Coulomb energy = 669.051215535591
Exchange-Corr. energy = -62.074711756551
Nuclear repulsion energy = 404.541789063491
Numeric. integr. density = 65.999993336446
Total iterative time = 71.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000204 -0.000079 -0.000368
2 C -2.975282 -1.332070 1.572474 -0.000477 -0.000139 -0.000584
3 O -1.650799 0.155118 -0.235344 -0.000108 -0.000003 0.000199
4 Si 1.480794 0.385552 -0.438168 0.000181 -0.000057 0.000129
5 C 2.825987 1.696788 2.579597 -0.000093 0.000028 0.000043
6 C 2.918651 -2.799536 -1.088711 -0.000115 -0.000061 -0.000035
7 C 2.044573 2.598807 -3.137236 0.000025 0.000049 -0.000058
8 H -6.846345 -2.177570 2.520882 0.000053 0.000011 -0.000008
9 H -6.310891 -1.677901 -0.743307 -0.000079 0.000011 0.000026
10 H -6.364795 0.919711 1.351954 0.000008 -0.000027 0.000009
11 H -2.430471 -3.320838 1.393622 0.000000 0.000065 0.000132
12 H -2.474587 -0.724779 3.489284 0.000708 0.000180 0.000546
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 12616.9 date: Wed Aug 18 19:50:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12620.0
Time prior to 1st pass: 12620.0
Total DFT energy = -563.891564142816
One electron energy = -1575.403922880469
Coulomb energy = 669.047742024224
Exchange-Corr. energy = -62.075488492729
Nuclear repulsion energy = 404.540105206158
Numeric. integr. density = 65.999992583903
Total iterative time = 73.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 0.000003 0.000154 0.000265
2 C -2.975282 -1.332070 1.572474 0.000849 0.000222 0.000572
3 O -1.650799 0.155118 -0.235344 -0.000123 -0.000017 -0.000253
4 Si 1.480794 0.385552 -0.438168 0.000130 -0.000064 0.000074
5 C 2.825987 1.696788 2.579597 -0.000103 0.000027 0.000055
6 C 2.918651 -2.799536 -1.088711 -0.000107 -0.000060 -0.000031
7 C 2.044573 2.598807 -3.137236 0.000032 0.000052 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000033 0.000017 -0.000021
9 H -6.310891 -1.677901 -0.743307 0.000054 -0.000011 0.000043
10 H -6.364795 0.919711 1.351954 -0.000028 -0.000035 -0.000001
11 H -2.430471 -3.320838 1.393622 -0.000076 -0.000009 -0.000031
12 H -2.494587 -0.724779 3.489284 -0.000775 -0.000300 -0.000587
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 12766.9 date: Wed Aug 18 19:52:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12770.0
Time prior to 1st pass: 12770.1
Total DFT energy = -563.891564727186
One electron energy = -1575.404980368911
Coulomb energy = 669.049336836498
Exchange-Corr. energy = -62.074707849234
Nuclear repulsion energy = 404.538786654461
Numeric. integr. density = 65.999993802382
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000084 0.000058 -0.000016
2 C -2.975282 -1.332070 1.572474 0.000003 -0.000777 -0.000775
3 O -1.650799 0.155118 -0.235344 -0.000121 0.000045 0.000230
4 Si 1.480794 0.385552 -0.438168 0.000177 -0.000053 0.000111
5 C 2.825987 1.696788 2.579597 -0.000096 0.000029 0.000045
6 C 2.918651 -2.799536 -1.088711 -0.000113 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000026 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000040 0.000016 -0.000017
9 H -6.310891 -1.677901 -0.743307 -0.000006 0.000010 0.000041
10 H -6.364795 0.919711 1.351954 -0.000016 -0.000023 0.000011
11 H -2.430471 -3.320838 1.393622 -0.000117 -0.000071 -0.000232
12 H -2.484587 -0.714779 3.489284 0.000204 0.000757 0.000720
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 12920.9 date: Wed Aug 18 19:55:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 12924.0
Time prior to 1st pass: 12924.1
Total DFT energy = -563.891563506953
One electron energy = -1575.408752374617
Coulomb energy = 669.049607143898
Exchange-Corr. energy = -62.075493791694
Nuclear repulsion energy = 404.543075515460
Numeric. integr. density = 65.999992111092
Total iterative time = 71.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000120 0.000018 -0.000089
2 C -2.975282 -1.332070 1.572474 0.000379 0.000854 0.000766
3 O -1.650799 0.155118 -0.235344 -0.000112 -0.000064 -0.000285
4 Si 1.480794 0.385552 -0.438168 0.000134 -0.000069 0.000092
5 C 2.825987 1.696788 2.579597 -0.000099 0.000026 0.000054
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000061 -0.000032
7 C 2.044573 2.598807 -3.137236 0.000031 0.000051 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000046 0.000012 -0.000012
9 H -6.310891 -1.677901 -0.743307 -0.000020 -0.000011 0.000027
10 H -6.364795 0.919711 1.351954 -0.000003 -0.000040 -0.000003
11 H -2.430471 -3.320838 1.393622 0.000041 0.000128 0.000336
12 H -2.484587 -0.734779 3.489284 -0.000278 -0.000873 -0.000763
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 13075.8 date: Wed Aug 18 19:58:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13078.9
Time prior to 1st pass: 13079.0
Total DFT energy = -563.891554161410
One electron energy = -1575.358931988839
Coulomb energy = 669.025923692601
Exchange-Corr. energy = -62.073439145931
Nuclear repulsion energy = 404.514893280759
Numeric. integr. density = 65.999992832689
Total iterative time = 74.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000137 0.000011 -0.000085
2 C -2.975282 -1.332070 1.572474 -0.000369 -0.000682 -0.002417
3 O -1.650799 0.155118 -0.235344 0.000004 0.000066 -0.000323
4 Si 1.480794 0.385552 -0.438168 0.000086 -0.000066 0.000073
5 C 2.825987 1.696788 2.579597 -0.000092 0.000031 0.000049
6 C 2.918651 -2.799536 -1.088711 -0.000104 -0.000060 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000037 0.000055 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000034 0.000011 -0.000012
9 H -6.310891 -1.677901 -0.743307 -0.000019 0.000001 0.000047
10 H -6.364795 0.919711 1.351954 -0.000007 -0.000026 0.000006
11 H -2.430471 -3.320838 1.393622 -0.000057 -0.000018 0.000024
12 H -2.484587 -0.724779 3.499284 0.000516 0.000662 0.002740
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 13234.2 date: Wed Aug 18 20:00:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13237.2
Time prior to 1st pass: 13237.3
Total DFT energy = -563.891553601618
One electron energy = -1575.455142249898
Coulomb energy = 669.073193434122
Exchange-Corr. energy = -62.076783515466
Nuclear repulsion energy = 404.567178729623
Numeric. integr. density = 65.999993011481
Total iterative time = 74.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000066 0.000064 -0.000021
2 C -2.975282 -1.332070 1.572474 0.000774 0.000795 0.002486
3 O -1.650799 0.155118 -0.235344 -0.000236 -0.000085 0.000270
4 Si 1.480794 0.385552 -0.438168 0.000226 -0.000056 0.000130
5 C 2.825987 1.696788 2.579597 -0.000102 0.000024 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000119 -0.000061 -0.000033
7 C 2.044573 2.598807 -3.137236 0.000020 0.000046 -0.000057
8 H -6.846345 -2.177570 2.520882 0.000052 0.000017 -0.000017
9 H -6.310891 -1.677901 -0.743307 -0.000007 -0.000001 0.000020
10 H -6.364795 0.919711 1.351954 -0.000012 -0.000035 0.000002
11 H -2.430471 -3.320838 1.393622 -0.000019 0.000074 0.000077
12 H -2.484587 -0.724779 3.479284 -0.000613 -0.000813 -0.002858
13 H 2.509736 0.433684 4.178883 0.000000 0.000000 0.000000
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 13389.8 date: Wed Aug 18 20:03:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13392.9
Time prior to 1st pass: 13393.0
Total DFT energy = -563.891565051237
One electron energy = -1575.400705156446
Coulomb energy = 669.046389155902
Exchange-Corr. energy = -62.075305897953
Nuclear repulsion energy = 404.538056847261
Numeric. integr. density = 65.999993190078
Total iterative time = 72.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000190 0.000041 -0.000011
3 O -1.650799 0.155118 -0.235344 -0.000119 -0.000016 -0.000014
4 Si 1.480794 0.385552 -0.438168 0.000162 0.000008 0.000044
5 C 2.825987 1.696788 2.579597 -0.000550 -0.000158 0.000334
6 C 2.918651 -2.799536 -1.088711 -0.000113 -0.000061 -0.000026
7 C 2.044573 2.598807 -3.137236 0.000023 0.000039 -0.000073
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000028 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000043 -0.000062 -0.000020
13 H 2.519736 0.433684 4.178883 0.000559 0.000248 -0.000401
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 13546.8 date: Wed Aug 18 20:05:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13549.9
Time prior to 1st pass: 13549.9
Total DFT energy = -563.891566416796
One electron energy = -1575.413019891008
Coulomb energy = 669.052532791092
Exchange-Corr. energy = -62.074891828065
Nuclear repulsion energy = 404.543812511185
Numeric. integr. density = 65.999992746258
Total iterative time = 74.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000055
2 C -2.975282 -1.332070 1.572474 0.000192 0.000043 0.000001
3 O -1.650799 0.155118 -0.235344 -0.000115 -0.000004 -0.000039
4 Si 1.480794 0.385552 -0.438168 0.000150 -0.000130 0.000159
5 C 2.825987 1.696788 2.579597 0.000362 0.000218 -0.000241
6 C 2.918651 -2.799536 -1.088711 -0.000109 -0.000060 -0.000039
7 C 2.044573 2.598807 -3.137236 0.000034 0.000061 -0.000040
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000014 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000028 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000031 -0.000060 -0.000022
13 H 2.499736 0.433684 4.178883 -0.000434 -0.000285 0.000342
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 13701.3 date: Wed Aug 18 20:08:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13704.4
Time prior to 1st pass: 13704.5
Total DFT energy = -563.891560553259
One electron energy = -1575.420555480343
Coulomb energy = 669.055944538628
Exchange-Corr. energy = -62.076071910143
Nuclear repulsion energy = 404.549122298599
Numeric. integr. density = 65.999993552831
Total iterative time = 74.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000184 0.000039 0.000006
3 O -1.650799 0.155118 -0.235344 -0.000105 -0.000008 -0.000018
4 Si 1.480794 0.385552 -0.438168 0.000181 -0.000011 0.000038
5 C 2.825987 1.696788 2.579597 -0.000317 -0.001331 0.001279
6 C 2.918651 -2.799536 -1.088711 -0.000109 -0.000059 -0.000021
7 C 2.044573 2.598807 -3.137236 0.000019 0.000044 -0.000072
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000014 -0.000001 0.000032
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000028 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000040 -0.000061 -0.000025
13 H 2.509736 0.443684 4.178883 0.000333 0.001512 -0.001452
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 13856.6 date: Wed Aug 18 20:11:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 13859.7
Time prior to 1st pass: 13859.8
Total DFT energy = -563.891560283163
One electron energy = -1575.393277216808
Coulomb energy = 669.043041761394
Exchange-Corr. energy = -62.074135350671
Nuclear repulsion energy = 404.532810522923
Numeric. integr. density = 65.999992381264
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000196 0.000044 -0.000015
3 O -1.650799 0.155118 -0.235344 -0.000128 -0.000011 -0.000035
4 Si 1.480794 0.385552 -0.438168 0.000132 -0.000110 0.000164
5 C 2.825987 1.696788 2.579597 0.000118 0.001376 -0.001149
6 C 2.918651 -2.799536 -1.088711 -0.000113 -0.000063 -0.000044
7 C 2.044573 2.598807 -3.137236 0.000037 0.000057 -0.000041
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000035
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000028 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000035 -0.000061 -0.000017
13 H 2.509736 0.423684 4.178883 -0.000198 -0.001533 0.001354
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 14014.0 date: Wed Aug 18 20:13:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14017.1
Time prior to 1st pass: 14017.1
Total DFT energy = -563.891557405245
One electron energy = -1575.363591721687
Coulomb energy = 669.028573201226
Exchange-Corr. energy = -62.073844289972
Nuclear repulsion energy = 404.517305405188
Numeric. integr. density = 65.999991922021
Total iterative time = 74.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000037 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000192 0.000043 -0.000016
3 O -1.650799 0.155118 -0.235344 -0.000126 -0.000021 -0.000012
4 Si 1.480794 0.385552 -0.438168 0.000215 0.000082 -0.000029
5 C 2.825987 1.696788 2.579597 0.000255 0.001349 -0.001983
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000067 -0.000023
7 C 2.044573 2.598807 -3.137236 0.000008 0.000025 -0.000090
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000010 0.000000 0.000036
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000032 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000026 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000040 -0.000060 -0.000014
13 H 2.509736 0.433684 4.188883 -0.000300 -0.001396 0.002096
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 14172.5 date: Wed Aug 18 20:16:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14175.6
Time prior to 1st pass: 14175.6
Total DFT energy = -563.891556942019
One electron energy = -1575.450392136560
Coulomb energy = 669.070483284058
Exchange-Corr. energy = -62.076368950967
Nuclear repulsion energy = 404.564720861451
Numeric. integr. density = 65.999993870994
Total iterative time = 71.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000039 -0.000055
2 C -2.975282 -1.332070 1.572474 0.000188 0.000040 0.000007
3 O -1.650799 0.155118 -0.235344 -0.000106 0.000001 -0.000042
4 Si 1.480794 0.385552 -0.438168 0.000097 -0.000205 0.000234
5 C 2.825987 1.696788 2.579597 -0.000461 -0.001339 0.002118
6 C 2.918651 -2.799536 -1.088711 -0.000112 -0.000054 -0.000043
7 C 2.044573 2.598807 -3.137236 0.000049 0.000076 -0.000022
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000015 -0.000001 0.000032
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000030 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000034 -0.000062 -0.000028
13 H 2.509736 0.433684 4.168883 0.000440 0.001408 -0.002201
14 H 1.982891 3.521879 3.037305 0.000000 0.000000 0.000000
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 14324.9 date: Wed Aug 18 20:18:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14328.0
Time prior to 1st pass: 14328.1
Total DFT energy = -563.891563374419
One electron energy = -1575.410841384881
Coulomb energy = 669.051156341109
Exchange-Corr. energy = -62.075717366738
Nuclear repulsion energy = 404.543839036090
Numeric. integr. density = 65.999992790022
Total iterative time = 74.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000040 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000112 0.000002 -0.000021
4 Si 1.480794 0.385552 -0.438168 0.000182 -0.000143 0.000096
5 C 2.825987 1.696788 2.579597 -0.000917 0.000935 0.000305
6 C 2.918651 -2.799536 -1.088711 -0.000117 -0.000068 -0.000052
7 C 2.044573 2.598807 -3.137236 0.000027 0.000055 -0.000049
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000029 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000021
13 H 2.509736 0.433684 4.178883 0.000076 -0.000065 -0.000059
14 H 1.992891 3.521879 3.037305 0.000936 -0.001102 -0.000298
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 14476.9 date: Wed Aug 18 20:21:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14480.0
Time prior to 1st pass: 14480.0
Total DFT energy = -563.891563715190
One electron energy = -1575.402929125827
Coulomb energy = 669.047794333226
Exchange-Corr. energy = -62.074484192792
Nuclear repulsion energy = 404.538055270202
Numeric. integr. density = 65.999993117019
Total iterative time = 73.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000192 0.000043 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000121 -0.000021 -0.000032
4 Si 1.480794 0.385552 -0.438168 0.000130 0.000020 0.000108
5 C 2.825987 1.696788 2.579597 0.000730 -0.000870 -0.000203
6 C 2.918651 -2.799536 -1.088711 -0.000104 -0.000054 -0.000014
7 C 2.044573 2.598807 -3.137236 0.000030 0.000047 -0.000064
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000028 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000053 0.000033 -0.000008
14 H 1.972891 3.521879 3.037305 -0.000893 0.001032 0.000276
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 14631.0 date: Wed Aug 18 20:23:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14634.1
Time prior to 1st pass: 14634.2
Total DFT energy = -563.891554615439
One electron energy = -1575.366641926097
Coulomb energy = 669.030010566509
Exchange-Corr. energy = -62.073661862180
Nuclear repulsion energy = 404.518738606330
Numeric. integr. density = 65.999993038075
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000036 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000192 0.000041 -0.000010
3 O -1.650799 0.155118 -0.235344 -0.000128 0.000000 -0.000023
4 Si 1.480794 0.385552 -0.438168 0.000202 -0.000148 0.000102
5 C 2.825987 1.696788 2.579597 0.000864 -0.002464 -0.000442
6 C 2.918651 -2.799536 -1.088711 -0.000122 -0.000061 -0.000054
7 C 2.044573 2.598807 -3.137236 0.000026 0.000054 -0.000059
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000035
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000030 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000063 -0.000019
13 H 2.509736 0.433684 4.178883 0.000138 -0.000191 -0.000083
14 H 1.982891 3.531879 3.037305 -0.001023 0.002659 0.000534
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 14782.8 date: Wed Aug 18 20:26:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14785.8
Time prior to 1st pass: 14785.9
Total DFT energy = -563.891553879786
One electron energy = -1575.447364148291
Coulomb energy = 669.069062320039
Exchange-Corr. energy = -62.076555813919
Nuclear repulsion energy = 404.563303762385
Numeric. integr. density = 65.999992833792
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000042 0.000001
3 O -1.650799 0.155118 -0.235344 -0.000105 -0.000020 -0.000031
4 Si 1.480794 0.385552 -0.438168 0.000111 0.000026 0.000101
5 C 2.825987 1.696788 2.579597 -0.001097 0.002583 0.000563
6 C 2.918651 -2.799536 -1.088711 -0.000100 -0.000061 -0.000011
7 C 2.044573 2.598807 -3.137236 0.000032 0.000047 -0.000053
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000001 0.000032
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000027 0.000049
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000059 -0.000023
13 H 2.509736 0.433684 4.178883 -0.000010 0.000161 0.000016
14 H 1.982891 3.511879 3.037305 0.001109 -0.002783 -0.000573
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 14938.1 date: Wed Aug 18 20:29:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 14941.2
Time prior to 1st pass: 14941.2
Total DFT energy = -563.891565435883
One electron energy = -1575.384249002562
Coulomb energy = 669.038794310746
Exchange-Corr. energy = -62.074770256015
Nuclear repulsion energy = 404.528659511948
Numeric. integr. density = 65.999991895240
Total iterative time = 72.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000190 0.000039 -0.000002
3 O -1.650799 0.155118 -0.235344 -0.000116 0.000011 -0.000019
4 Si 1.480794 0.385552 -0.438168 0.000260 -0.000231 0.000075
5 C 2.825987 1.696788 2.579597 0.000225 -0.000585 -0.000490
6 C 2.918651 -2.799536 -1.088711 -0.000134 -0.000074 -0.000074
7 C 2.044573 2.598807 -3.137236 0.000028 0.000063 -0.000046
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000030 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000062 -0.000021
13 H 2.509736 0.433684 4.178883 -0.000051 0.000213 0.000028
14 H 1.982891 3.521879 3.047305 -0.000265 0.000526 0.000537
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 15092.9 date: Wed Aug 18 20:31:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15096.0
Time prior to 1st pass: 15096.1
Total DFT energy = -563.891565477764
One electron energy = -1575.429506321951
Coulomb energy = 669.060136341488
Exchange-Corr. energy = -62.075427758768
Nuclear repulsion energy = 404.553232261467
Numeric. integr. density = 65.999993791658
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000191 0.000044 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000117 -0.000031 -0.000034
4 Si 1.480794 0.385552 -0.438168 0.000052 0.000109 0.000128
5 C 2.825987 1.696788 2.579597 -0.000418 0.000634 0.000583
6 C 2.918651 -2.799536 -1.088711 -0.000088 -0.000047 0.000008
7 C 2.044573 2.598807 -3.137236 0.000029 0.000038 -0.000066
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000027 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000180 -0.000245 -0.000095
14 H 1.982891 3.521879 3.027305 0.000310 -0.000581 -0.000550
15 H 4.863917 1.970816 2.408277 0.000000 0.000000 0.000000
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 15242.0 date: Wed Aug 18 20:34:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15245.1
Time prior to 1st pass: 15245.2
Total DFT energy = -563.891552040588
One electron energy = -1575.362012470940
Coulomb energy = 669.027354886529
Exchange-Corr. energy = -62.073490481501
Nuclear repulsion energy = 404.516596025324
Numeric. integr. density = 65.999993280748
Total iterative time = 73.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000036 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000200 0.000050 -0.000016
3 O -1.650799 0.155118 -0.235344 -0.000132 -0.000025 -0.000042
4 Si 1.480794 0.385552 -0.438168 0.000064 -0.000061 0.000136
5 C 2.825987 1.696788 2.579597 -0.003061 -0.000307 0.000281
6 C 2.918651 -2.799536 -1.088711 -0.000108 -0.000063 -0.000038
7 C 2.044573 2.598807 -3.137236 0.000031 0.000052 -0.000060
8 H -6.846345 -2.177570 2.520882 0.000042 0.000013 -0.000013
9 H -6.310891 -1.677901 -0.743307 -0.000013 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000027 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000035 -0.000060 -0.000018
13 H 2.509736 0.433684 4.178883 0.000017 -0.000026 -0.000027
14 H 1.982891 3.521879 3.037305 -0.000105 -0.000047 -0.000004
15 H 4.873917 1.970816 2.408277 0.003178 0.000362 -0.000276
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 15396.1 date: Wed Aug 18 20:36:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15399.2
Time prior to 1st pass: 15399.3
Total DFT energy = -563.891550898031
One electron energy = -1575.452075862192
Coulomb energy = 669.071764890307
Exchange-Corr. energy = -62.076732390836
Nuclear repulsion energy = 404.565492464689
Numeric. integr. density = 65.999992655275
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000181 0.000033 0.000008
3 O -1.650799 0.155118 -0.235344 -0.000101 0.000005 -0.000012
4 Si 1.480794 0.385552 -0.438168 0.000247 -0.000060 0.000068
5 C 2.825987 1.696788 2.579597 0.002965 0.000378 -0.000192
6 C 2.918651 -2.799536 -1.088711 -0.000114 -0.000059 -0.000028
7 C 2.044573 2.598807 -3.137236 0.000026 0.000049 -0.000052
8 H -6.846345 -2.177570 2.520882 0.000044 0.000015 -0.000016
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000001 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000029 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000039 -0.000062 -0.000023
13 H 2.509736 0.433684 4.178883 0.000110 -0.000005 -0.000039
14 H 1.982891 3.521879 3.037305 0.000152 -0.000014 -0.000015
15 H 4.853917 1.970816 2.408277 -0.003353 -0.000387 0.000233
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 15552.9 date: Wed Aug 18 20:39:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15556.0
Time prior to 1st pass: 15556.1
Total DFT energy = -563.891565878864
One electron energy = -1575.394741890161
Coulomb energy = 669.043592230968
Exchange-Corr. energy = -62.074901506394
Nuclear repulsion energy = 404.534485286722
Numeric. integr. density = 65.999992649926
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000194 0.000046 -0.000008
3 O -1.650799 0.155118 -0.235344 -0.000134 -0.000011 -0.000042
4 Si 1.480794 0.385552 -0.438168 0.000080 -0.000086 0.000133
5 C 2.825987 1.696788 2.579597 -0.000496 -0.000444 0.000104
6 C 2.918651 -2.799536 -1.088711 -0.000101 -0.000061 -0.000031
7 C 2.044573 2.598807 -3.137236 0.000032 0.000050 -0.000056
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000028 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000035 -0.000062 -0.000021
13 H 2.509736 0.433684 4.178883 -0.000137 -0.000053 -0.000031
14 H 1.982891 3.521879 3.037305 0.000317 0.000019 -0.000026
15 H 4.863917 1.980816 2.408277 0.000340 0.000477 -0.000077
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 15703.5 date: Wed Aug 18 20:41:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15706.6
Time prior to 1st pass: 15706.6
Total DFT energy = -563.891565754540
One electron energy = -1575.418967775408
Coulomb energy = 669.055318794309
Exchange-Corr. energy = -62.075295583858
Nuclear repulsion energy = 404.547378810417
Numeric. integr. density = 65.999993220982
Total iterative time = 74.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000187 0.000037 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000098 -0.000009 -0.000011
4 Si 1.480794 0.385552 -0.438168 0.000232 -0.000037 0.000070
5 C 2.825987 1.696788 2.579597 0.000293 0.000495 -0.000002
6 C 2.918651 -2.799536 -1.088711 -0.000121 -0.000061 -0.000035
7 C 2.044573 2.598807 -3.137236 0.000025 0.000050 -0.000057
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000029 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000039 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000266 0.000021 -0.000037
14 H 1.982891 3.521879 3.037305 -0.000269 -0.000080 0.000008
15 H 4.863917 1.960816 2.408277 -0.000410 -0.000483 0.000024
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 15858.8 date: Wed Aug 18 20:44:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 15861.9
Time prior to 1st pass: 15861.9
Total DFT energy = -563.891566426542
One electron energy = -1575.394939353412
Coulomb energy = 669.043507224742
Exchange-Corr. energy = -62.075205645149
Nuclear repulsion energy = 404.535071347277
Numeric. integr. density = 65.999992077028
Total iterative time = 74.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000036 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000200 0.000051 -0.000023
3 O -1.650799 0.155118 -0.235344 -0.000162 -0.000036 -0.000061
4 Si 1.480794 0.385552 -0.438168 -0.000019 -0.000069 0.000150
5 C 2.825987 1.696788 2.579597 -0.000007 0.000055 -0.000319
6 C 2.918651 -2.799536 -1.088711 -0.000095 -0.000057 -0.000030
7 C 2.044573 2.598807 -3.137236 0.000044 0.000057 -0.000051
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000027 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000016
13 H 2.509736 0.433684 4.178883 0.000328 0.000015 -0.000060
14 H 1.982891 3.521879 3.037305 0.000099 -0.000019 -0.000032
15 H 4.863917 1.970816 2.418277 -0.000290 -0.000056 0.000384
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 16012.4 date: Wed Aug 18 20:46:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16015.5
Time prior to 1st pass: 16015.6
Total DFT energy = -563.891565893152
One electron energy = -1575.418810760164
Coulomb energy = 669.055432767313
Exchange-Corr. energy = -62.074992418494
Nuclear repulsion energy = 404.546804518193
Numeric. integr. density = 65.999993765404
Total iterative time = 74.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000100 0.000039 -0.000055
2 C -2.975282 -1.332070 1.572474 0.000182 0.000033 0.000013
3 O -1.650799 0.155118 -0.235344 -0.000071 0.000016 0.000007
4 Si 1.480794 0.385552 -0.438168 0.000330 -0.000053 0.000054
5 C 2.825987 1.696788 2.579597 -0.000198 -0.000003 0.000420
6 C 2.918651 -2.799536 -1.088711 -0.000127 -0.000064 -0.000036
7 C 2.044573 2.598807 -3.137236 0.000012 0.000043 -0.000063
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000030 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000026
13 H 2.509736 0.433684 4.178883 -0.000198 -0.000046 -0.000006
14 H 1.982891 3.521879 3.037305 -0.000052 -0.000040 0.000014
15 H 4.863917 1.970816 2.398277 0.000223 0.000047 -0.000440
16 H 2.599018 -4.122063 0.461109 0.000000 0.000000 0.000000
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 16169.3 date: Wed Aug 18 20:49:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16172.4
Time prior to 1st pass: 16172.4
Total DFT energy = -563.891565136435
One electron energy = -1575.400267998512
Coulomb energy = 669.046176762177
Exchange-Corr. energy = -62.075307988199
Nuclear repulsion energy = 404.537834088099
Numeric. integr. density = 65.999993570974
Total iterative time = 72.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000035 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000190 0.000047 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000118 -0.000021 -0.000019
4 Si 1.480794 0.385552 -0.438168 0.000164 -0.000015 0.000017
5 C 2.825987 1.696788 2.579597 -0.000099 0.000020 0.000051
6 C 2.918651 -2.799536 -1.088711 -0.000563 -0.000305 0.000204
7 C 2.044573 2.598807 -3.137236 0.000022 0.000070 -0.000049
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000044 0.000027 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000021
13 H 2.509736 0.433684 4.178883 0.000067 -0.000015 -0.000032
14 H 1.982891 3.521879 3.037305 0.000022 -0.000030 -0.000010
15 H 4.863917 1.970816 2.408277 -0.000039 -0.000006 -0.000026
16 H 2.609018 -4.122063 0.461109 0.000553 0.000348 -0.000328
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 16320.8 date: Wed Aug 18 20:52:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16323.9
Time prior to 1st pass: 16323.9
Total DFT energy = -563.891566322334
One electron energy = -1575.413458997775
Coulomb energy = 669.052746330585
Exchange-Corr. energy = -62.074889799662
Nuclear repulsion energy = 404.544036144518
Numeric. integr. density = 65.999992362201
Total iterative time = 75.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000040 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000192 0.000036 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000115 0.000001 -0.000035
4 Si 1.480794 0.385552 -0.438168 0.000148 -0.000107 0.000185
5 C 2.825987 1.696788 2.579597 -0.000095 0.000034 0.000048
6 C 2.918651 -2.799536 -1.088711 0.000347 0.000188 -0.000277
7 C 2.044573 2.598807 -3.137236 0.000035 0.000031 -0.000064
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000032 0.000030 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000062 -0.000016 -0.000035
14 H 1.982891 3.521879 3.037305 0.000025 -0.000030 -0.000008
15 H 4.863917 1.970816 2.408277 -0.000039 -0.000004 -0.000026
16 H 2.589018 -4.122063 0.461109 -0.000441 -0.000285 0.000346
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 16480.7 date: Wed Aug 18 20:54:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16483.8
Time prior to 1st pass: 16483.8
Total DFT energy = -563.891559736707
One electron energy = -1575.446460735322
Coulomb energy = 669.068513146978
Exchange-Corr. energy = -62.076137274969
Nuclear repulsion energy = 404.562525126606
Numeric. integr. density = 65.999992856574
Total iterative time = 74.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000040 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000190 0.000033 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000109 0.000004 -0.000040
4 Si 1.480794 0.385552 -0.438168 0.000093 -0.000172 0.000276
5 C 2.825987 1.696788 2.579597 -0.000098 0.000038 0.000042
6 C 2.918651 -2.799536 -1.088711 -0.000428 -0.001603 0.001361
7 C 2.044573 2.598807 -3.137236 0.000051 0.000011 -0.000074
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000011 -0.000029 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000035 0.000034 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000061 -0.000023
13 H 2.509736 0.433684 4.178883 0.000063 -0.000017 -0.000044
14 H 1.982891 3.521879 3.037305 0.000026 -0.000024 -0.000007
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000003 -0.000025
16 H 2.599018 -4.112063 0.461109 0.000377 0.001630 -0.001425
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 16636.4 date: Wed Aug 18 20:57:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16639.5
Time prior to 1st pass: 16639.5
Total DFT energy = -563.891560346364
One electron energy = -1575.367455790033
Coulomb energy = 669.030506655234
Exchange-Corr. energy = -62.074070952593
Nuclear repulsion energy = 404.519459741028
Numeric. integr. density = 65.999992915629
Total iterative time = 71.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000035 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000191 0.000050 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000124 -0.000023 -0.000013
4 Si 1.480794 0.385552 -0.438168 0.000220 0.000048 -0.000073
5 C 2.825987 1.696788 2.579597 -0.000097 0.000017 0.000057
6 C 2.918651 -2.799536 -1.088711 0.000198 0.001468 -0.001393
7 C 2.044573 2.598807 -3.137236 0.000006 0.000090 -0.000038
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000008 -0.000033 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000042 0.000022 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000061 -0.000019
13 H 2.509736 0.433684 4.178883 0.000066 -0.000014 -0.000023
14 H 1.982891 3.521879 3.037305 0.000022 -0.000036 -0.000012
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000006 -0.000028
16 H 2.599018 -4.132063 0.461109 -0.000253 -0.001549 0.001403
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 16788.3 date: Wed Aug 18 20:59:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16791.4
Time prior to 1st pass: 16791.5
Total DFT energy = -563.891557509780
One electron energy = -1575.384691001480
Coulomb energy = 669.038827725334
Exchange-Corr. energy = -62.073897448834
Nuclear repulsion energy = 404.528203215201
Numeric. integr. density = 65.999991990391
Total iterative time = 74.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000196 0.000053 -0.000010
3 O -1.650799 0.155118 -0.235344 -0.000130 -0.000005 -0.000024
4 Si 1.480794 0.385552 -0.438168 0.000144 -0.000091 0.000124
5 C 2.825987 1.696788 2.579597 -0.000099 0.000037 0.000052
6 C 2.918651 -2.799536 -1.088711 0.000171 0.001168 -0.001888
7 C 2.044573 2.598807 -3.137236 0.000033 0.000043 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000008 -0.000033 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000036 0.000023 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000063 -0.000021
13 H 2.509736 0.433684 4.178883 0.000064 -0.000018 -0.000033
14 H 1.982891 3.521879 3.037305 0.000025 -0.000031 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000005 -0.000026
16 H 2.599018 -4.122063 0.471109 -0.000273 -0.001360 0.002072
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 16942.5 date: Wed Aug 18 21:02:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 16945.6
Time prior to 1st pass: 16945.7
Total DFT energy = -563.891557594225
One electron energy = -1575.429204902631
Coulomb energy = 669.060191850823
Exchange-Corr. energy = -62.076314673376
Nuclear repulsion energy = 404.553770130958
Numeric. integr. density = 65.999993951917
Total iterative time = 73.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000039 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000185 0.000030 0.000001
3 O -1.650799 0.155118 -0.235344 -0.000103 -0.000015 -0.000029
4 Si 1.480794 0.385552 -0.438168 0.000168 -0.000030 0.000077
5 C 2.825987 1.696788 2.579597 -0.000095 0.000018 0.000048
6 C 2.918651 -2.799536 -1.088711 -0.000403 -0.001333 0.001853
7 C 2.044573 2.598807 -3.137236 0.000024 0.000058 -0.000057
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000011 -0.000029 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000040 0.000033 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000059 -0.000021
13 H 2.509736 0.433684 4.178883 0.000064 -0.000014 -0.000034
14 H 1.982891 3.521879 3.037305 0.000022 -0.000029 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000004 -0.000027
16 H 2.599018 -4.122063 0.451109 0.000400 0.001469 -0.002092
17 H 4.959593 -2.637568 -1.345615 0.000000 0.000000 0.000000
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 17094.9 date: Wed Aug 18 21:05:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17098.0
Time prior to 1st pass: 17098.0
Total DFT energy = -563.891552011044
One electron energy = -1575.361483770074
Coulomb energy = 669.027089980887
Exchange-Corr. energy = -62.073487710719
Nuclear repulsion energy = 404.516329488861
Numeric. integr. density = 65.999993417298
Total iterative time = 72.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000200 0.000052 -0.000016
3 O -1.650799 0.155118 -0.235344 -0.000134 0.000008 -0.000016
4 Si 1.480794 0.385552 -0.438168 0.000060 -0.000098 0.000107
5 C 2.825987 1.696788 2.579597 -0.000094 0.000032 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.003085 -0.000283 0.000285
7 C 2.044573 2.598807 -3.137236 0.000032 0.000054 -0.000058
8 H -6.846345 -2.177570 2.520882 0.000042 0.000013 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000036 0.000026 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000063 -0.000020
13 H 2.509736 0.433684 4.178883 0.000064 -0.000017 -0.000034
14 H 1.982891 3.521879 3.037305 0.000026 -0.000032 -0.000012
15 H 4.863917 1.970816 2.408277 -0.000034 -0.000003 -0.000024
16 H 2.599018 -4.122063 0.461109 0.000011 0.000029 0.000017
17 H 4.969593 -2.637568 -1.345615 0.003184 0.000265 -0.000345
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 17247.4 date: Wed Aug 18 21:07:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17250.6
Time prior to 1st pass: 17250.6
Total DFT energy = -563.891550841188
One electron energy = -1575.452607924525
Coulomb energy = 669.072031188737
Exchange-Corr. energy = -62.076735228273
Nuclear repulsion energy = 404.565761122873
Numeric. integr. density = 65.999992513875
Total iterative time = 72.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000181 0.000031 0.000007
3 O -1.650799 0.155118 -0.235344 -0.000099 -0.000028 -0.000038
4 Si 1.480794 0.385552 -0.438168 0.000252 -0.000024 0.000095
5 C 2.825987 1.696788 2.579597 -0.000100 0.000022 0.000048
6 C 2.918651 -2.799536 -1.088711 0.002961 0.000172 -0.000365
7 C 2.044573 2.598807 -3.137236 0.000025 0.000046 -0.000054
8 H -6.846345 -2.177570 2.520882 0.000045 0.000015 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000040 0.000031 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000059 -0.000022
13 H 2.509736 0.433684 4.178883 0.000065 -0.000015 -0.000032
14 H 1.982891 3.521879 3.037305 0.000021 -0.000027 -0.000006
15 H 4.863917 1.970816 2.408277 -0.000044 -0.000007 -0.000029
16 H 2.599018 -4.122063 0.461109 0.000105 0.000039 -0.000004
17 H 4.949593 -2.637568 -1.345615 -0.003360 -0.000223 0.000364
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 17402.5 date: Wed Aug 18 21:10:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17405.6
Time prior to 1st pass: 17405.7
Total DFT energy = -563.891565867266
One electron energy = -1575.419945343291
Coulomb energy = 669.055993909237
Exchange-Corr. energy = -62.074999785819
Nuclear repulsion energy = 404.547385352607
Numeric. integr. density = 65.999993282360
Total iterative time = 74.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000100 0.000040 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000182 0.000026 0.000008
3 O -1.650799 0.155118 -0.235344 -0.000068 -0.000049 -0.000043
4 Si 1.480794 0.385552 -0.438168 0.000339 -0.000008 0.000084
5 C 2.825987 1.696788 2.579597 -0.000114 0.000031 0.000052
6 C 2.918651 -2.799536 -1.088711 -0.000195 -0.000426 -0.000018
7 C 2.044573 2.598807 -3.137236 0.000012 0.000057 -0.000051
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000040 0.000033 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000023
13 H 2.509736 0.433684 4.178883 0.000065 -0.000014 -0.000031
14 H 1.982891 3.521879 3.037305 0.000023 -0.000030 -0.000004
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000009 -0.000034
16 H 2.599018 -4.122063 0.461109 -0.000159 0.000008 0.000028
17 H 4.959593 -2.627568 -1.345615 0.000213 0.000432 -0.000037
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 17556.2 date: Wed Aug 18 21:12:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17559.3
Time prior to 1st pass: 17559.4
Total DFT energy = -563.891566518752
One electron energy = -1575.393810850303
Coulomb energy = 669.042949722585
Exchange-Corr. energy = -62.075198372762
Nuclear repulsion energy = 404.534492981728
Numeric. integr. density = 65.999992547057
Total iterative time = 74.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000035 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000200 0.000058 -0.000018
3 O -1.650799 0.155118 -0.235344 -0.000166 0.000029 -0.000010
4 Si 1.480794 0.385552 -0.438168 -0.000027 -0.000114 0.000119
5 C 2.825987 1.696788 2.579597 -0.000079 0.000024 0.000048
6 C 2.918651 -2.799536 -1.088711 -0.000038 0.000301 -0.000046
7 C 2.044573 2.598807 -3.137236 0.000045 0.000044 -0.000061
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000023 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000062 -0.000019
13 H 2.509736 0.433684 4.178883 0.000063 -0.000017 -0.000035
14 H 1.982891 3.521879 3.037305 0.000024 -0.000030 -0.000014
15 H 4.863917 1.970816 2.408277 -0.000036 -0.000000 -0.000019
16 H 2.599018 -4.122063 0.461109 0.000277 0.000059 -0.000016
17 H 4.959593 -2.647568 -1.345615 -0.000278 -0.000380 0.000041
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 17711.0 date: Wed Aug 18 21:15:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17714.1
Time prior to 1st pass: 17714.2
Total DFT energy = -563.891565822040
One electron energy = -1575.416086554974
Coulomb energy = 669.054344566136
Exchange-Corr. energy = -62.075350115357
Nuclear repulsion energy = 404.545526282155
Numeric. integr. density = 65.999993160158
Total iterative time = 96.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000036 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000189 0.000043 -0.000002
3 O -1.650799 0.155118 -0.235344 -0.000108 -0.000017 -0.000020
4 Si 1.480794 0.385552 -0.438168 0.000192 -0.000044 0.000076
5 C 2.825987 1.696788 2.579597 -0.000103 0.000028 0.000049
6 C 2.918651 -2.799536 -1.088711 0.000233 -0.000025 -0.000493
7 C 2.044573 2.598807 -3.137236 0.000028 0.000051 -0.000058
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000040 0.000026 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000061 -0.000021
13 H 2.509736 0.433684 4.178883 0.000065 -0.000016 -0.000033
14 H 1.982891 3.521879 3.037305 0.000022 -0.000030 -0.000008
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000009 -0.000029
16 H 2.599018 -4.122063 0.461109 0.000309 0.000040 -0.000031
17 H 4.959593 -2.637568 -1.335615 -0.000390 -0.000012 0.000480
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 17889.3 date: Wed Aug 18 21:18:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 17892.4
Time prior to 1st pass: 17892.4
Total DFT energy = -563.891565828162
One electron energy = -1575.398343744080
Coulomb energy = 669.045361266988
Exchange-Corr. energy = -62.074916575558
Nuclear repulsion energy = 404.536333224488
Numeric. integr. density = 65.999992722673
Total iterative time = 72.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000192 0.000041 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000125 -0.000002 -0.000033
4 Si 1.480794 0.385552 -0.438168 0.000119 -0.000077 0.000127
5 C 2.825987 1.696788 2.579597 -0.000091 0.000026 0.000050
6 C 2.918651 -2.799536 -1.088711 -0.000463 -0.000098 0.000434
7 C 2.044573 2.598807 -3.137236 0.000028 0.000051 -0.000054
8 H -6.846345 -2.177570 2.520882 0.000043 0.000013 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000036 0.000030 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000021
13 H 2.509736 0.433684 4.178883 0.000063 -0.000015 -0.000034
14 H 1.982891 3.521879 3.037305 0.000025 -0.000031 -0.000011
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000001 -0.000024
16 H 2.599018 -4.122063 0.461109 -0.000191 0.000028 0.000043
17 H 4.959593 -2.637568 -1.355615 0.000321 0.000064 -0.000480
18 H 2.133504 -3.631937 -2.803893 0.000000 0.000000 0.000000
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 18044.8 date: Wed Aug 18 21:20:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18047.9
Time prior to 1st pass: 18047.9
Total DFT energy = -563.891563729085
One electron energy = -1575.409335326374
Coulomb energy = 669.050424628871
Exchange-Corr. energy = -62.075669955795
Nuclear repulsion energy = 404.543016924213
Numeric. integr. density = 65.999993105926
Total iterative time = 71.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000189 0.000039 -0.000002
3 O -1.650799 0.155118 -0.235344 -0.000112 -0.000018 -0.000037
4 Si 1.480794 0.385552 -0.438168 0.000183 -0.000036 0.000186
5 C 2.825987 1.696788 2.579597 -0.000105 0.000048 0.000052
6 C 2.918651 -2.799536 -1.088711 -0.000872 -0.000471 -0.000815
7 C 2.044573 2.598807 -3.137236 0.000027 0.000042 -0.000060
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000029 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000061 -0.000022
13 H 2.509736 0.433684 4.178883 0.000063 -0.000018 -0.000036
14 H 1.982891 3.521879 3.037305 0.000028 -0.000024 -0.000003
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000003 -0.000026
16 H 2.599018 -4.122063 0.461109 0.000068 0.000069 0.000050
17 H 4.959593 -2.637568 -1.345615 -0.000160 -0.000109 -0.000275
18 H 2.143504 -3.631937 -2.803893 0.000872 0.000494 0.000959
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 18199.3 date: Wed Aug 18 21:23:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18202.4
Time prior to 1st pass: 18202.5
Total DFT energy = -563.891564051004
One electron energy = -1575.404428641413
Coulomb energy = 669.048522155308
Exchange-Corr. energy = -62.074530978435
Nuclear repulsion energy = 404.538873413536
Numeric. integr. density = 65.999992803849
Total iterative time = 74.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000192 0.000044 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000121 -0.000002 -0.000016
4 Si 1.480794 0.385552 -0.438168 0.000129 -0.000086 0.000017
5 C 2.825987 1.696788 2.579597 -0.000089 0.000007 0.000047
6 C 2.918651 -2.799536 -1.088711 0.000656 0.000346 0.000742
7 C 2.044573 2.598807 -3.137236 0.000030 0.000058 -0.000053
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000001 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000028 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000061 -0.000020
13 H 2.509736 0.433684 4.178883 0.000066 -0.000014 -0.000030
14 H 1.982891 3.521879 3.037305 0.000019 -0.000036 -0.000015
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000006 -0.000027
16 H 2.599018 -4.122063 0.461109 0.000049 -0.000002 -0.000037
17 H 4.959593 -2.637568 -1.345615 0.000081 0.000160 0.000277
18 H 2.123504 -3.631937 -2.803893 -0.000826 -0.000453 -0.000902
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 18356.3 date: Wed Aug 18 21:26:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18359.4
Time prior to 1st pass: 18359.5
Total DFT energy = -563.891563605801
One electron energy = -1575.437267950120
Coulomb energy = 669.063915698517
Exchange-Corr. energy = -62.075724076389
Nuclear repulsion energy = 404.557512722191
Numeric. integr. density = 65.999993051195
Total iterative time = 74.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000191 0.000043 -0.000008
3 O -1.650799 0.155118 -0.235344 -0.000115 0.000002 -0.000007
4 Si 1.480794 0.385552 -0.438168 0.000052 -0.000125 -0.000074
5 C 2.825987 1.696788 2.579597 -0.000071 -0.000018 0.000046
6 C 2.918651 -2.799536 -1.088711 -0.000601 -0.000913 -0.001021
7 C 2.044573 2.598807 -3.137236 0.000029 0.000061 -0.000046
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000028 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000019
13 H 2.509736 0.433684 4.178883 0.000066 -0.000013 -0.000032
14 H 1.982891 3.521879 3.037305 0.000017 -0.000033 -0.000023
15 H 4.863917 1.970816 2.408277 -0.000039 -0.000003 -0.000022
16 H 2.599018 -4.122063 0.461109 0.000151 0.000124 0.000185
17 H 4.959593 -2.637568 -1.345615 -0.000041 0.000002 -0.000008
18 H 2.133504 -3.621937 -2.803893 0.000501 0.000887 0.000998
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 18513.6 date: Wed Aug 18 21:28:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18516.7
Time prior to 1st pass: 18516.8
Total DFT energy = -563.891563878575
One electron energy = -1575.376543857305
Coulomb energy = 669.035044820220
Exchange-Corr. energy = -62.074477047532
Nuclear repulsion energy = 404.524412206042
Numeric. integr. density = 65.999992671892
Total iterative time = 75.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000040 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000117 -0.000022 -0.000047
4 Si 1.480794 0.385552 -0.438168 0.000261 0.000003 0.000275
5 C 2.825987 1.696788 2.579597 -0.000123 0.000072 0.000053
6 C 2.918651 -2.799536 -1.088711 0.000374 0.000797 0.000947
7 C 2.044573 2.598807 -3.137236 0.000028 0.000038 -0.000067
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000032 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000028 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000061 -0.000023
13 H 2.509736 0.433684 4.178883 0.000062 -0.000018 -0.000034
14 H 1.982891 3.521879 3.037305 0.000030 -0.000027 0.000005
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000007 -0.000030
16 H 2.599018 -4.122063 0.461109 -0.000033 -0.000057 -0.000172
17 H 4.959593 -2.637568 -1.345615 -0.000036 0.000050 0.000012
18 H 2.133504 -3.641937 -2.803893 -0.000446 -0.000854 -0.000939
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 18669.1 date: Wed Aug 18 21:31:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18672.1
Time prior to 1st pass: 18672.2
Total DFT energy = -563.891555322326
One electron energy = -1575.441948324369
Coulomb energy = 669.066414264421
Exchange-Corr. energy = -62.076462268510
Nuclear repulsion energy = 404.560441006132
Numeric. integr. density = 65.999993148261
Total iterative time = 73.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000189 0.000035 -0.000003
3 O -1.650799 0.155118 -0.235344 -0.000105 -0.000006 -0.000021
4 Si 1.480794 0.385552 -0.438168 0.000134 -0.000065 0.000051
5 C 2.825987 1.696788 2.579597 -0.000091 0.000016 0.000055
6 C 2.918651 -2.799536 -1.088711 -0.000970 -0.000956 -0.002322
7 C 2.044573 2.598807 -3.137236 0.000031 0.000045 -0.000055
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000030 0.000049
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000059 -0.000020
13 H 2.509736 0.433684 4.178883 0.000064 -0.000014 -0.000031
14 H 1.982891 3.521879 3.037305 0.000020 -0.000029 -0.000010
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000005 -0.000027
16 H 2.599018 -4.122063 0.461109 -0.000030 -0.000071 -0.000198
17 H 4.959593 -2.637568 -1.345615 -0.000027 0.000051 0.000043
18 H 2.133504 -3.631937 -2.793893 0.000971 0.001004 0.002511
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 18825.5 date: Wed Aug 18 21:33:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18828.6
Time prior to 1st pass: 18828.7
Total DFT energy = -563.891555845870
One electron energy = -1575.372009688989
Coulomb energy = 669.032634691057
Exchange-Corr. energy = -62.073753022666
Nuclear repulsion energy = 404.521572174728
Numeric. integr. density = 65.999992651950
Total iterative time = 73.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000192 0.000048 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000127 -0.000014 -0.000032
4 Si 1.480794 0.385552 -0.438168 0.000178 -0.000057 0.000153
5 C 2.825987 1.696788 2.579597 -0.000103 0.000039 0.000044
6 C 2.918651 -2.799536 -1.088711 0.000717 0.000800 0.002207
7 C 2.044573 2.598807 -3.137236 0.000025 0.000055 -0.000058
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000032 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000027 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000063 -0.000022
13 H 2.509736 0.433684 4.178883 0.000064 -0.000017 -0.000036
14 H 1.982891 3.521879 3.037305 0.000027 -0.000031 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000004 -0.000026
16 H 2.599018 -4.122063 0.461109 0.000146 0.000138 0.000208
17 H 4.959593 -2.637568 -1.345615 -0.000050 0.000002 -0.000038
18 H 2.133504 -3.631937 -2.813893 -0.000888 -0.000933 -0.002411
19 H 1.166392 4.429155 -2.780997 0.000000 0.000000 0.000000
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 18980.8 date: Wed Aug 18 21:36:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 18983.9
Time prior to 1st pass: 18984.0
Total DFT energy = -563.891563123525
One electron energy = -1575.416327951283
Coulomb energy = 669.053799393307
Exchange-Corr. energy = -62.075750066058
Nuclear repulsion energy = 404.546715500508
Numeric. integr. density = 65.999992699179
Total iterative time = 72.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000042 -0.000003
3 O -1.650799 0.155118 -0.235344 -0.000112 -0.000004 -0.000031
4 Si 1.480794 0.385552 -0.438168 0.000153 -0.000095 0.000089
5 C 2.825987 1.696788 2.579597 -0.000100 0.000030 0.000046
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000066 -0.000027
7 C 2.044573 2.598807 -3.137236 -0.000857 0.001039 0.000119
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000027 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000020
13 H 2.509736 0.433684 4.178883 0.000064 -0.000017 -0.000033
14 H 1.982891 3.521879 3.037305 0.000025 -0.000030 -0.000011
15 H 4.863917 1.970816 2.408277 -0.000039 -0.000004 -0.000026
16 H 2.599018 -4.122063 0.461109 0.000062 0.000030 0.000008
17 H 4.959593 -2.637568 -1.345615 -0.000037 0.000024 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000022 0.000026
19 H 1.176392 4.429155 -2.780997 0.000984 -0.001136 -0.000206
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 19136.2 date: Wed Aug 18 21:39:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19139.3
Time prior to 1st pass: 19139.3
Total DFT energy = -563.891563453311
One electron energy = -1575.397438582470
Coulomb energy = 669.045148754693
Exchange-Corr. energy = -62.074451907269
Nuclear repulsion energy = 404.535178281735
Numeric. integr. density = 65.999993183065
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000191 0.000041 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000120 -0.000016 -0.000022
4 Si 1.480794 0.385552 -0.438168 0.000159 -0.000027 0.000114
5 C 2.825987 1.696788 2.579597 -0.000094 0.000025 0.000053
6 C 2.918651 -2.799536 -1.088711 -0.000112 -0.000055 -0.000039
7 C 2.044573 2.598807 -3.137236 0.000919 -0.000926 -0.000230
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000029 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000022
13 H 2.509736 0.433684 4.178883 0.000064 -0.000014 -0.000034
14 H 1.982891 3.521879 3.037305 0.000022 -0.000030 -0.000008
15 H 4.863917 1.970816 2.408277 -0.000039 -0.000006 -0.000026
16 H 2.599018 -4.122063 0.461109 0.000055 0.000038 0.000004
17 H 4.959593 -2.637568 -1.345615 -0.000040 0.000028 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000026 0.000016 0.000024
19 H 1.156392 4.429155 -2.780997 -0.000946 0.001099 0.000204
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 19290.3 date: Wed Aug 18 21:41:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19293.4
Time prior to 1st pass: 19293.5
Total DFT energy = -563.891554428538
One electron energy = -1575.362366468075
Coulomb energy = 669.027952572039
Exchange-Corr. energy = -62.073672893604
Nuclear repulsion energy = 404.516532361103
Numeric. integr. density = 65.999993223854
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000036 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000041 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000124 0.000003 -0.000026
4 Si 1.480794 0.385552 -0.438168 0.000228 -0.000190 0.000048
5 C 2.825987 1.696788 2.579597 -0.000100 0.000035 0.000052
6 C 2.918651 -2.799536 -1.088711 -0.000120 -0.000075 0.000000
7 C 2.044573 2.598807 -3.137236 0.001050 -0.002482 -0.000503
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000032 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000023
13 H 2.509736 0.433684 4.178883 0.000062 -0.000014 -0.000037
14 H 1.982891 3.521879 3.037305 0.000025 -0.000026 -0.000003
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000005 -0.000028
16 H 2.599018 -4.122063 0.461109 0.000065 0.000027 0.000001
17 H 4.959593 -2.637568 -1.345615 -0.000037 0.000026 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000024 0.000022 0.000025
19 H 1.166392 4.439155 -2.780997 -0.001077 0.002688 0.000467
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 19443.3 date: Wed Aug 18 21:44:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19446.4
Time prior to 1st pass: 19446.5
Total DFT energy = -563.891553964466
One electron energy = -1575.451671252030
Coulomb energy = 669.071135751577
Exchange-Corr. energy = -62.076545235135
Nuclear repulsion energy = 404.565526771122
Numeric. integr. density = 65.999992550143
Total iterative time = 71.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000039 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000191 0.000042 -0.000008
3 O -1.650799 0.155118 -0.235344 -0.000109 -0.000022 -0.000027
4 Si 1.480794 0.385552 -0.438168 0.000085 0.000071 0.000153
5 C 2.825987 1.696788 2.579597 -0.000094 0.000020 0.000047
6 C 2.918651 -2.799536 -1.088711 -0.000102 -0.000048 -0.000066
7 C 2.044573 2.598807 -3.137236 -0.001035 0.002650 0.000408
8 H -6.846345 -2.177570 2.520882 0.000043 0.000013 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000032 0.000003
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000024 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000019
13 H 2.509736 0.433684 4.178883 0.000067 -0.000017 -0.000028
14 H 1.982891 3.521879 3.037305 0.000022 -0.000035 -0.000015
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000005 -0.000025
16 H 2.599018 -4.122063 0.461109 0.000052 0.000041 0.000011
17 H 4.959593 -2.637568 -1.345615 -0.000039 0.000023 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000027 0.000016 0.000025
19 H 1.166392 4.419155 -2.780997 0.001159 -0.002777 -0.000484
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 19593.1 date: Wed Aug 18 21:46:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19596.2
Time prior to 1st pass: 19596.2
Total DFT energy = -563.891565786143
One electron energy = -1575.415710735594
Coulomb energy = 669.053815050104
Exchange-Corr. energy = -62.074845561159
Nuclear repulsion energy = 404.545175460505
Numeric. integr. density = 65.999993004695
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000194 0.000042 -0.000008
3 O -1.650799 0.155118 -0.235344 -0.000122 -0.000026 -0.000019
4 Si 1.480794 0.385552 -0.438168 0.000070 0.000088 0.000143
5 C 2.825987 1.696788 2.579597 -0.000095 0.000014 0.000057
6 C 2.918651 -2.799536 -1.088711 -0.000100 -0.000038 -0.000066
7 C 2.044573 2.598807 -3.137236 0.000159 -0.000287 -0.000497
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000027 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000022
13 H 2.509736 0.433684 4.178883 0.000067 -0.000017 -0.000031
14 H 1.982891 3.521879 3.037305 0.000022 -0.000032 -0.000016
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000004 -0.000025
16 H 2.599018 -4.122063 0.461109 0.000054 0.000048 0.000010
17 H 4.959593 -2.637568 -1.345615 -0.000038 0.000022 0.000001
18 H 2.133504 -3.631937 -2.803893 0.000027 0.000018 0.000026
19 H 1.166392 4.429155 -2.770997 -0.000187 0.000468 0.000497
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 19747.1 date: Wed Aug 18 21:49:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19750.2
Time prior to 1st pass: 19750.2
Total DFT energy = -563.891565677899
One electron energy = -1575.398031781937
Coulomb energy = 669.045118707926
Exchange-Corr. energy = -62.075352677501
Nuclear repulsion energy = 404.536700073614
Numeric. integr. density = 65.999992815565
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000187 0.000042 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000111 0.000006 -0.000034
4 Si 1.480794 0.385552 -0.438168 0.000242 -0.000210 0.000060
5 C 2.825987 1.696788 2.579597 -0.000099 0.000041 0.000042
6 C 2.918651 -2.799536 -1.088711 -0.000122 -0.000084 0.000001
7 C 2.044573 2.598807 -3.137236 -0.000099 0.000381 0.000378
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000029 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000021
13 H 2.509736 0.433684 4.178883 0.000061 -0.000015 -0.000035
14 H 1.982891 3.521879 3.037305 0.000025 -0.000028 -0.000002
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000006 -0.000027
16 H 2.599018 -4.122063 0.461109 0.000063 0.000020 0.000003
17 H 4.959593 -2.637568 -1.345615 -0.000039 0.000030 0.000003
18 H 2.133504 -3.631937 -2.803893 0.000024 0.000019 0.000024
19 H 1.166392 4.429155 -2.790997 0.000225 -0.000485 -0.000492
20 H 1.248132 1.846462 -4.883082 0.000000 0.000000 0.000000
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 19899.8 date: Wed Aug 18 21:51:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 19902.9
Time prior to 1st pass: 19903.0
Total DFT energy = -563.891563388850
One electron energy = -1575.414893251650
Coulomb energy = 669.053095579001
Exchange-Corr. energy = -62.075683313451
Nuclear repulsion energy = 404.545917597251
Numeric. integr. density = 65.999992812651
Total iterative time = 72.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000189 0.000040 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000113 -0.000008 -0.000033
4 Si 1.480794 0.385552 -0.438168 0.000151 -0.000041 0.000133
5 C 2.825987 1.696788 2.579597 -0.000096 0.000022 0.000055
6 C 2.918651 -2.799536 -1.088711 -0.000114 -0.000058 -0.000035
7 C 2.044573 2.598807 -3.137236 -0.000772 -0.000300 -0.000911
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000027 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000068 -0.000017 -0.000029
14 H 1.982891 3.521879 3.037305 0.000023 -0.000031 -0.000012
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000004 -0.000024
16 H 2.599018 -4.122063 0.461109 0.000058 0.000033 0.000008
17 H 4.959593 -2.637568 -1.345615 -0.000038 0.000026 0.000001
18 H 2.133504 -3.631937 -2.803893 0.000027 0.000020 0.000025
19 H 1.166392 4.429155 -2.780997 0.000073 0.000027 0.000130
20 H 1.258132 1.846462 -4.883082 0.000912 0.000397 0.000981
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 20053.9 date: Wed Aug 18 21:54:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20057.0
Time prior to 1st pass: 20057.0
Total DFT energy = -563.891564163296
One electron energy = -1575.398860909415
Coulomb energy = 669.045845164996
Exchange-Corr. energy = -62.074517738843
Nuclear repulsion energy = 404.535969319966
Numeric. integr. density = 65.999993069504
Total iterative time = 72.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000101 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000191 0.000043 -0.000003
3 O -1.650799 0.155118 -0.235344 -0.000120 -0.000012 -0.000020
4 Si 1.480794 0.385552 -0.438168 0.000161 -0.000081 0.000071
5 C 2.825987 1.696788 2.579597 -0.000098 0.000032 0.000044
6 C 2.918651 -2.799536 -1.088711 -0.000108 -0.000063 -0.000030
7 C 2.044573 2.598807 -3.137236 0.000836 0.000399 0.000790
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000029 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000021
13 H 2.509736 0.433684 4.178883 0.000061 -0.000015 -0.000037
14 H 1.982891 3.521879 3.037305 0.000024 -0.000029 -0.000006
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000005 -0.000029
16 H 2.599018 -4.122063 0.461109 0.000059 0.000035 0.000004
17 H 4.959593 -2.637568 -1.345615 -0.000039 0.000026 0.000003
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000017 0.000025
19 H 1.166392 4.429155 -2.780997 -0.000031 -0.000052 -0.000129
20 H 1.238132 1.846462 -4.883082 -0.000828 -0.000412 -0.000958
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 20209.0 date: Wed Aug 18 21:56:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20212.1
Time prior to 1st pass: 20212.2
Total DFT energy = -563.891564179447
One electron energy = -1575.407530505466
Coulomb energy = 669.049618493286
Exchange-Corr. energy = -62.075654853359
Nuclear repulsion energy = 404.542002686092
Numeric. integr. density = 65.999993164626
Total iterative time = 72.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000038 -0.000054
2 C -2.975282 -1.332070 1.572474 0.000188 0.000039 -0.000004
3 O -1.650799 0.155118 -0.235344 -0.000109 -0.000005 -0.000041
4 Si 1.480794 0.385552 -0.438168 0.000221 -0.000004 0.000215
5 C 2.825987 1.696788 2.579597 -0.000106 0.000005 0.000074
6 C 2.918651 -2.799536 -1.088711 -0.000113 -0.000055 -0.000046
7 C 2.044573 2.598807 -3.137236 -0.000294 -0.000655 -0.000826
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000027 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000035 -0.000060 -0.000021
13 H 2.509736 0.433684 4.178883 0.000067 -0.000011 -0.000021
14 H 1.982891 3.521879 3.037305 0.000022 -0.000030 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000006 -0.000029
16 H 2.599018 -4.122063 0.461109 0.000056 0.000035 0.000005
17 H 4.959593 -2.637568 -1.345615 -0.000040 0.000027 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000027 0.000013 0.000026
19 H 1.166392 4.429155 -2.780997 -0.000100 -0.000121 -0.000250
20 H 1.248132 1.856462 -4.883082 0.000451 0.000796 0.000943
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 20364.1 date: Wed Aug 18 21:59:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20367.2
Time prior to 1st pass: 20367.2
Total DFT energy = -563.891564005007
One electron energy = -1575.406233804853
Coulomb energy = 669.049330044660
Exchange-Corr. energy = -62.074546206432
Nuclear repulsion energy = 404.539885961618
Numeric. integr. density = 65.999992651270
Total iterative time = 73.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000037 -0.000051
2 C -2.975282 -1.332070 1.572474 0.000193 0.000044 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000124 -0.000014 -0.000013
4 Si 1.480794 0.385552 -0.438168 0.000092 -0.000118 -0.000012
5 C 2.825987 1.696788 2.579597 -0.000088 0.000049 0.000025
6 C 2.918651 -2.799536 -1.088711 -0.000110 -0.000066 -0.000020
7 C 2.044573 2.598807 -3.137236 0.000348 0.000762 0.000709
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000029 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000021
13 H 2.509736 0.433684 4.178883 0.000061 -0.000020 -0.000045
14 H 1.982891 3.521879 3.037305 0.000025 -0.000030 -0.000009
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000003 -0.000023
16 H 2.599018 -4.122063 0.461109 0.000061 0.000033 0.000007
17 H 4.959593 -2.637568 -1.345615 -0.000037 0.000025 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000024 0.000024
19 H 1.166392 4.429155 -2.780997 0.000141 0.000095 0.000248
20 H 1.248132 1.836462 -4.883082 -0.000358 -0.000821 -0.000921
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 20520.2 date: Wed Aug 18 22:02:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20523.3
Time prior to 1st pass: 20523.3
Total DFT energy = -563.891555265221
One electron energy = -1575.452780088327
Coulomb energy = 669.071657027913
Exchange-Corr. energy = -62.076474265533
Nuclear repulsion energy = 404.566042060726
Numeric. integr. density = 65.999993156088
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000191 0.000045 -0.000005
3 O -1.650799 0.155118 -0.235344 -0.000111 -0.000007 -0.000012
4 Si 1.480794 0.385552 -0.438168 0.000076 -0.000153 -0.000044
5 C 2.825987 1.696788 2.579597 -0.000087 0.000062 0.000025
6 C 2.918651 -2.799536 -1.088711 -0.000108 -0.000057 -0.000023
7 C 2.044573 2.598807 -3.137236 -0.000903 -0.000859 -0.002462
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000026 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000016
13 H 2.509736 0.433684 4.178883 0.000058 -0.000024 -0.000041
14 H 1.982891 3.521879 3.037305 0.000026 -0.000030 -0.000006
15 H 4.863917 1.970816 2.408277 -0.000040 -0.000004 -0.000023
16 H 2.599018 -4.122063 0.461109 0.000062 0.000029 0.000009
17 H 4.959593 -2.637568 -1.345615 -0.000038 0.000025 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000024 0.000026 0.000028
19 H 1.166392 4.429155 -2.780997 0.000010 -0.000024 -0.000047
20 H 1.248132 1.846462 -4.873082 0.001031 0.000939 0.002546
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 20672.4 date: Wed Aug 18 22:04:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20675.5
Time prior to 1st pass: 20675.5
Total DFT energy = -563.891555358059
One electron energy = -1575.361248839351
Coulomb energy = 669.027424715092
Exchange-Corr. energy = -62.073742055413
Nuclear repulsion energy = 404.516010821612
Numeric. integr. density = 65.999992599745
Total iterative time = 71.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000100 0.000038 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000189 0.000038 -0.000003
3 O -1.650799 0.155118 -0.235344 -0.000123 -0.000013 -0.000041
4 Si 1.480794 0.385552 -0.438168 0.000236 0.000031 0.000247
5 C 2.825987 1.696788 2.579597 -0.000107 -0.000008 0.000074
6 C 2.918651 -2.799536 -1.088711 -0.000114 -0.000064 -0.000042
7 C 2.044573 2.598807 -3.137236 0.000926 0.000927 0.002295
8 H -6.846345 -2.177570 2.520882 0.000043 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000001 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000038 0.000031 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000037 -0.000061 -0.000026
13 H 2.509736 0.433684 4.178883 0.000071 -0.000008 -0.000025
14 H 1.982891 3.521879 3.037305 0.000022 -0.000031 -0.000012
15 H 4.863917 1.970816 2.408277 -0.000038 -0.000005 -0.000029
16 H 2.599018 -4.122063 0.461109 0.000055 0.000038 0.000003
17 H 4.959593 -2.637568 -1.345615 -0.000040 0.000027 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000028 0.000011 0.000022
19 H 1.166392 4.429155 -2.780997 0.000032 -0.000001 0.000048
20 H 1.248132 1.846462 -4.893082 -0.000908 -0.000925 -0.002479
21 H 4.060964 2.908896 -3.440041 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 20823.4 date: Wed Aug 18 22:07:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20826.5
Time prior to 1st pass: 20826.6
Total DFT energy = -563.891552449679
One electron energy = -1575.367248452788
Coulomb energy = 669.030127482409
Exchange-Corr. energy = -62.073538439306
Nuclear repulsion energy = 404.519106960006
Numeric. integr. density = 65.999993004748
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000100 0.000037 -0.000052
2 C -2.975282 -1.332070 1.572474 0.000200 0.000046 -0.000010
3 O -1.650799 0.155118 -0.235344 -0.000122 -0.000020 -0.000015
4 Si 1.480794 0.385552 -0.438168 0.000110 -0.000053 0.000090
5 C 2.825987 1.696788 2.579597 -0.000097 0.000024 0.000054
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000065 -0.000028
7 C 2.044573 2.598807 -3.137236 -0.002862 -0.000329 0.000315
8 H -6.846345 -2.177570 2.520882 0.000042 0.000013 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000033
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000030 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000029 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000022
13 H 2.509736 0.433684 4.178883 0.000066 -0.000014 -0.000036
14 H 1.982891 3.521879 3.037305 0.000023 -0.000030 -0.000010
15 H 4.863917 1.970816 2.408277 -0.000035 -0.000004 -0.000025
16 H 2.599018 -4.122063 0.461109 0.000060 0.000036 0.000004
17 H 4.959593 -2.637568 -1.345615 -0.000035 0.000025 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000020 0.000025
19 H 1.166392 4.429155 -2.780997 -0.000112 -0.000033 0.000021
20 H 1.248132 1.846462 -4.883082 -0.000075 -0.000028 0.000025
21 H 4.070964 2.908896 -3.440041 0.003123 0.000438 -0.000413
atom: 21 xyz: 1(-) wall time: 20980.3 date: Wed Aug 18 22:09:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 20983.4
Time prior to 1st pass: 20983.5
Total DFT energy = -563.891550941024
One electron energy = -1575.446816379060
Coulomb energy = 669.068983709551
Exchange-Corr. energy = -62.076684241628
Nuclear repulsion energy = 404.562965970112
Numeric. integr. density = 65.999992912823
Total iterative time = 75.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000103 0.000038 -0.000053
2 C -2.975282 -1.332070 1.572474 0.000181 0.000037 0.000001
3 O -1.650799 0.155118 -0.235344 -0.000110 -0.000000 -0.000039
4 Si 1.480794 0.385552 -0.438168 0.000201 -0.000070 0.000113
5 C 2.825987 1.696788 2.579597 -0.000097 0.000031 0.000044
6 C 2.918651 -2.799536 -1.088711 -0.000111 -0.000056 -0.000037
7 C 2.044573 2.598807 -3.137236 0.003014 0.000447 -0.000445
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000027 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000020
13 H 2.509736 0.433684 4.178883 0.000063 -0.000018 -0.000030
14 H 1.982891 3.521879 3.037305 0.000024 -0.000030 -0.000008
15 H 4.863917 1.970816 2.408277 -0.000043 -0.000006 -0.000027
16 H 2.599018 -4.122063 0.461109 0.000057 0.000031 0.000008
17 H 4.959593 -2.637568 -1.345615 -0.000043 0.000027 0.000002
18 H 2.133504 -3.631937 -2.803893 0.000026 0.000018 0.000025
19 H 1.166392 4.429155 -2.780997 0.000153 0.000009 -0.000021
20 H 1.248132 1.846462 -4.883082 0.000164 0.000009 -0.000010
21 H 4.050964 2.908896 -3.440041 -0.003326 -0.000419 0.000423
atom: 21 xyz: 2(+) wall time: 21134.5 date: Wed Aug 18 22:12:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21137.6
Time prior to 1st pass: 21137.7
Total DFT energy = -563.891565644211
One electron energy = -1575.389925615391
Coulomb energy = 669.041254685321
Exchange-Corr. energy = -62.074871455435
Nuclear repulsion energy = 404.531976741293
Numeric. integr. density = 65.999992096016
Total iterative time = 74.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000035 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000191 0.000049 -0.000007
3 O -1.650799 0.155118 -0.235344 -0.000138 -0.000032 0.000005
4 Si 1.480794 0.385552 -0.438168 0.000025 -0.000076 0.000085
5 C 2.825987 1.696788 2.579597 -0.000090 0.000029 0.000047
6 C 2.918651 -2.799536 -1.088711 -0.000100 -0.000058 -0.000038
7 C 2.044573 2.598807 -3.137236 -0.000454 -0.000429 -0.000013
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000012 0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000039 0.000028 0.000052
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000062 -0.000019
13 H 2.509736 0.433684 4.178883 0.000064 -0.000017 -0.000036
14 H 1.982891 3.521879 3.037305 0.000024 -0.000030 -0.000011
15 H 4.863917 1.970816 2.408277 -0.000037 -0.000003 -0.000023
16 H 2.599018 -4.122063 0.461109 0.000061 0.000037 0.000006
17 H 4.959593 -2.637568 -1.345615 -0.000035 0.000019 0.000003
18 H 2.133504 -3.631937 -2.803893 0.000025 0.000020 0.000026
19 H 1.166392 4.429155 -2.780997 0.000312 0.000045 -0.000043
20 H 1.248132 1.846462 -4.883082 -0.000066 -0.000043 0.000039
21 H 4.060964 2.918896 -3.440041 0.000378 0.000504 -0.000044
atom: 21 xyz: 2(-) wall time: 21292.4 date: Wed Aug 18 22:14:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21295.5
Time prior to 1st pass: 21295.6
Total DFT energy = -563.891565953076
One electron energy = -1575.423805106619
Coulomb energy = 669.057667650441
Exchange-Corr. energy = -62.075326244036
Nuclear repulsion energy = 404.549897747138
Numeric. integr. density = 65.999993797713
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000040 -0.000055
2 C -2.975282 -1.332070 1.572474 0.000190 0.000034 -0.000001
3 O -1.650799 0.155118 -0.235344 -0.000095 0.000012 -0.000058
4 Si 1.480794 0.385552 -0.438168 0.000288 -0.000046 0.000117
5 C 2.825987 1.696788 2.579597 -0.000104 0.000025 0.000052
6 C 2.918651 -2.799536 -1.088711 -0.000122 -0.000064 -0.000027
7 C 2.044573 2.598807 -3.137236 0.000502 0.000526 -0.000099
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000001 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000029 0.000051
12 H -2.484587 -0.724779 3.489284 -0.000036 -0.000060 -0.000023
13 H 2.509736 0.433684 4.178883 0.000064 -0.000014 -0.000030
14 H 1.982891 3.521879 3.037305 0.000023 -0.000030 -0.000007
15 H 4.863917 1.970816 2.408277 -0.000041 -0.000007 -0.000030
16 H 2.599018 -4.122063 0.461109 0.000056 0.000031 0.000006
17 H 4.959593 -2.637568 -1.345615 -0.000042 0.000032 0.000001
18 H 2.133504 -3.631937 -2.803893 0.000027 0.000018 0.000024
19 H 1.166392 4.429155 -2.780997 -0.000270 -0.000070 0.000043
20 H 1.248132 1.846462 -4.883082 0.000156 0.000024 -0.000022
21 H 4.060964 2.898896 -3.440041 -0.000479 -0.000462 0.000036
atom: 21 xyz: 3(+) wall time: 21445.5 date: Wed Aug 18 22:17:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21448.6
Time prior to 1st pass: 21448.6
Total DFT energy = -563.891565917020
One electron energy = -1575.426246055464
Coulomb energy = 669.058883824885
Exchange-Corr. energy = -62.075324819853
Nuclear repulsion energy = 404.551121133412
Numeric. integr. density = 65.999994236311
Total iterative time = 74.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000039 -0.000055
2 C -2.975282 -1.332070 1.572474 0.000190 0.000039 0.000004
3 O -1.650799 0.155118 -0.235344 -0.000090 0.000022 -0.000061
4 Si 1.480794 0.385552 -0.438168 0.000316 -0.000071 0.000096
5 C 2.825987 1.696788 2.579597 -0.000109 0.000021 0.000055
6 C 2.918651 -2.799536 -1.088711 -0.000120 -0.000064 -0.000029
7 C 2.044573 2.598807 -3.137236 0.000514 0.000096 -0.000519
8 H -6.846345 -2.177570 2.520882 0.000044 0.000014 -0.000014
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000010 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000037 0.000030 0.000050
12 H -2.484587 -0.724779 3.489284 -0.000035 -0.000060 -0.000022
13 H 2.509736 0.433684 4.178883 0.000063 -0.000015 -0.000031
14 H 1.982891 3.521879 3.037305 0.000024 -0.000028 -0.000008
15 H 4.863917 1.970816 2.408277 -0.000042 -0.000005 -0.000034
16 H 2.599018 -4.122063 0.461109 0.000058 0.000030 0.000005
17 H 4.959593 -2.637568 -1.345615 -0.000041 0.000031 0.000003
18 H 2.133504 -3.631937 -2.803893 0.000026 0.000017 0.000025
19 H 1.166392 4.429155 -2.780997 0.000069 0.000003 -0.000026
20 H 1.248132 1.846462 -4.883082 -0.000235 -0.000046 0.000060
21 H 4.060964 2.908896 -3.430041 -0.000469 -0.000022 0.000465
atom: 21 xyz: 3(-) wall time: 21600.0 date: Wed Aug 18 22:20:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 21603.1
Time prior to 1st pass: 21603.2
Total DFT energy = -563.891565822770
One electron energy = -1575.387498837388
Coulomb energy = 669.040046194585
Exchange-Corr. energy = -62.074873080131
Nuclear repulsion energy = 404.530759900165
Numeric. integr. density = 65.999991655425
Total iterative time = 74.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -5.797601 -1.049663 1.149557 -0.000102 0.000036 -0.000050
2 C -2.975282 -1.332070 1.572474 0.000191 0.000044 -0.000013
3 O -1.650799 0.155118 -0.235344 -0.000143 -0.000042 0.000008
4 Si 1.480794 0.385552 -0.438168 -0.000004 -0.000050 0.000107
5 C 2.825987 1.696788 2.579597 -0.000085 0.000034 0.000044
6 C 2.918651 -2.799536 -1.088711 -0.000102 -0.000058 -0.000036
7 C 2.044573 2.598807 -3.137236 -0.000466 0.000003 0.000411
8 H -6.846345 -2.177570 2.520882 0.000042 0.000014 -0.000015
9 H -6.310891 -1.677901 -0.743307 -0.000013 -0.000000 0.000034
10 H -6.364795 0.919711 1.351954 -0.000009 -0.000031 0.000004
11 H -2.430471 -3.320838 1.393622 -0.000040 0.000026 0.000053
12 H -2.484587 -0.724779 3.489284 -0.000038 -0.000061 -0.000020
13 H 2.509736 0.433684 4.178883 0.000066 -0.000016 -0.000037
14 H 1.982891 3.521879 3.037305 0.000023 -0.000032 -0.000010
15 H 4.863917 1.970816 2.408277 -0.000036 -0.000004 -0.000019
16 H 2.599018 -4.122063 0.461109 0.000059 0.000038 0.000007
17 H 4.959593 -2.637568 -1.345615 -0.000036 0.000021 0.000001
18 H 2.133504 -3.631937 -2.803893 0.000026 0.000021 0.000025
19 H 1.166392 4.429155 -2.780997 -0.000027 -0.000028 0.000026
20 H 1.248132 1.846462 -4.883082 0.000324 0.000028 -0.000044
21 H 4.060964 2.908896 -3.450041 0.000368 0.000059 -0.000476
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4756 0.0088 -0.0133 -0.1852 0.0178 -0.0254 -0.0276 -0.0072
2 0.0088 0.5729 -0.0011 0.0262 -0.0820 -0.0005 -0.0307 -0.0003
3 -0.0133 -0.0011 0.5726 -0.0351 -0.0005 -0.0832 0.0372 0.0056
4 -0.1852 0.0262 -0.0351 0.4719 -0.0327 0.0371 -0.0938 -0.0331
5 0.0178 -0.0820 -0.0005 -0.0327 0.5455 0.0508 -0.0349 -0.1095
6 -0.0254 -0.0005 -0.0832 0.0371 0.0508 0.5252 0.0425 0.0563
7 -0.0276 -0.0307 0.0372 -0.0938 -0.0349 0.0425 0.3867 0.0910
8 -0.0072 -0.0003 0.0056 -0.0331 -0.1095 0.0563 0.0910 0.1554
9 0.0080 0.0050 -0.0016 0.0399 0.0560 -0.1316 -0.1041 -0.1037
10 0.0000 0.0006 -0.0007 -0.0294 -0.0127 0.0150 -0.2208 -0.0191
11 -0.0005 -0.0016 0.0009 -0.0120 -0.0035 0.0014 -0.0099 -0.0398
12 0.0007 0.0009 -0.0019 0.0140 0.0013 -0.0033 0.0073 0.0052
13 -0.0005 -0.0007 0.0003 0.0045 0.0045 -0.0059 -0.0161 -0.0096
14 -0.0000 0.0001 0.0002 0.0010 0.0001 -0.0010 -0.0015 0.0031
15 -0.0001 0.0000 0.0001 -0.0004 -0.0000 0.0004 0.0025 0.0004
16 -0.0005 -0.0002 0.0008 0.0045 0.0050 -0.0056 -0.0165 0.0137
17 0.0002 0.0002 0.0000 0.0002 0.0003 -0.0002 -0.0026 0.0054
18 -0.0000 0.0002 0.0001 -0.0009 -0.0009 0.0003 0.0016 -0.0018
19 -0.0005 -0.0009 0.0010 0.0017 0.0030 -0.0037 -0.0127 -0.0141
20 -0.0001 0.0000 0.0002 0.0013 0.0013 -0.0012 -0.0020 0.0001
21 0.0000 0.0001 -0.0000 -0.0015 -0.0011 0.0017 0.0019 0.0024
22 -0.1142 -0.0699 0.0850 -0.0097 -0.0187 0.0230 -0.0105 -0.0006
23 -0.0712 -0.1249 0.0948 0.0012 -0.0001 -0.0029 0.0004 0.0015
24 0.0865 0.0949 -0.1624 -0.0017 -0.0034 0.0018 -0.0008 -0.0003
25 -0.0614 -0.0186 -0.0550 -0.0108 -0.0109 -0.0347 0.0035 0.0009
26 -0.0186 -0.0739 -0.0753 0.0004 0.0008 0.0047 -0.0002 -0.0002
27 -0.0576 -0.0752 -0.2690 -0.0023 -0.0009 -0.0061 -0.0002 -0.0002
28 -0.0648 0.0639 0.0070 -0.0118 0.0359 0.0030 0.0036 -0.0013
29 0.0665 -0.2883 -0.0266 0.0019 -0.0041 0.0005 0.0003 0.0017
30 0.0065 -0.0269 -0.0512 -0.0013 0.0066 -0.0001 0.0002 -0.0006
31 -0.0113 0.0331 0.0045 -0.0698 0.0661 0.0061 0.0014 -0.0223
32 0.0028 -0.0019 -0.0015 0.0655 -0.2658 -0.0320 -0.0113 -0.0220
33 -0.0031 0.0053 0.0017 0.0072 -0.0351 -0.0575 0.0023 0.0313
34 -0.0103 -0.0117 -0.0316 -0.0663 -0.0181 -0.0578 0.0007 0.0007
35 0.0018 0.0020 0.0036 -0.0188 -0.0816 -0.0770 -0.0005 0.0055
36 -0.0035 -0.0027 -0.0032 -0.0572 -0.0739 -0.2452 0.0120 0.0075
37 -0.0001 0.0000 0.0002 -0.0001 -0.0001 -0.0006 -0.0002 -0.0006
38 0.0000 -0.0000 -0.0000 -0.0006 -0.0003 0.0010 0.0011 0.0001
39 -0.0001 -0.0001 0.0003 0.0002 0.0002 -0.0011 -0.0010 -0.0011
40 -0.0000 0.0001 0.0000 -0.0001 -0.0002 0.0003 0.0005 0.0012
41 0.0000 -0.0001 -0.0001 0.0001 -0.0001 -0.0006 -0.0011 0.0010
42 0.0000 -0.0000 -0.0001 -0.0001 -0.0003 0.0003 0.0000 0.0021
43 0.0000 -0.0001 0.0000 0.0010 0.0009 -0.0012 -0.0016 -0.0015
44 0.0000 -0.0001 -0.0001 0.0004 0.0005 -0.0004 -0.0018 -0.0001
45 -0.0002 -0.0001 0.0003 0.0009 0.0009 -0.0018 -0.0045 -0.0026
46 -0.0001 -0.0002 0.0000 -0.0001 0.0005 -0.0000 -0.0001 -0.0011
47 0.0001 0.0002 -0.0001 -0.0001 -0.0008 0.0003 0.0007 0.0013
48 -0.0000 -0.0001 0.0000 0.0006 0.0011 -0.0005 -0.0013 0.0005
49 -0.0000 0.0000 0.0001 0.0010 0.0011 -0.0011 -0.0017 0.0018
50 0.0002 0.0002 -0.0002 -0.0009 -0.0016 0.0013 0.0049 -0.0039
51 0.0000 -0.0002 -0.0000 -0.0002 0.0001 0.0003 0.0008 -0.0007
52 0.0000 -0.0001 -0.0001 -0.0002 -0.0003 0.0003 0.0005 -0.0008
53 -0.0000 -0.0001 -0.0000 0.0001 0.0001 -0.0003 0.0001 0.0012
54 -0.0000 -0.0001 -0.0001 -0.0001 -0.0006 0.0001 0.0011 0.0004
55 -0.0001 0.0000 -0.0000 -0.0001 0.0001 0.0001 0.0004 0.0006
56 0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0003 -0.0008 0.0013
57 -0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0003 -0.0005 -0.0016
58 -0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0004 0.0002
59 -0.0000 0.0000 -0.0001 -0.0003 -0.0003 0.0001 0.0007 0.0004
60 -0.0002 0.0000 -0.0001 0.0001 0.0004 -0.0001 0.0006 0.0003
61 0.0001 -0.0001 0.0001 0.0009 0.0004 -0.0005 -0.0006 -0.0010
62 -0.0000 -0.0002 0.0002 0.0001 0.0008 -0.0003 -0.0022 -0.0022
63 0.0000 0.0002 -0.0003 -0.0001 -0.0003 0.0009 0.0026 0.0032
9 10 11 12 13 14 15 16
1 0.0080 0.0000 -0.0005 0.0007 -0.0005 -0.0000 -0.0001 -0.0005
2 0.0050 0.0006 -0.0016 0.0009 -0.0007 0.0001 0.0000 -0.0002
3 -0.0016 -0.0007 0.0009 -0.0019 0.0003 0.0002 0.0001 0.0008
4 0.0399 -0.0294 -0.0120 0.0140 0.0045 0.0010 -0.0004 0.0045
5 0.0560 -0.0127 -0.0035 0.0013 0.0045 0.0001 -0.0000 0.0050
6 -0.1316 0.0150 0.0014 -0.0033 -0.0059 -0.0010 0.0004 -0.0056
7 -0.1041 -0.2208 -0.0099 0.0073 -0.0161 -0.0015 0.0025 -0.0165
8 -0.1037 -0.0191 -0.0398 0.0052 -0.0096 0.0031 0.0004 0.0137
9 0.1955 0.0188 0.0054 -0.0415 -0.0126 -0.0017 0.0055 0.0065
10 0.0188 0.4054 0.0098 -0.0102 -0.0531 -0.0141 -0.0326 -0.0551
11 0.0054 0.0098 0.3420 -0.0137 -0.0135 -0.0575 -0.0323 0.0332
12 -0.0415 -0.0102 -0.0137 0.3473 -0.0288 -0.0312 -0.1183 0.0076
13 -0.0126 -0.0531 -0.0135 -0.0288 0.4843 -0.0218 -0.0406 0.0072
14 -0.0017 -0.0141 -0.0575 -0.0312 -0.0218 0.4905 -0.0394 -0.0060
15 0.0055 -0.0326 -0.0323 -0.1183 -0.0406 -0.0394 0.4180 -0.0023
16 0.0065 -0.0551 0.0332 0.0076 0.0072 -0.0060 -0.0023 0.4814
17 0.0001 0.0369 -0.1272 -0.0164 0.0036 -0.0041 -0.0015 0.0465
18 0.0036 0.0076 -0.0156 -0.0473 0.0061 -0.0158 -0.0005 0.0133
19 0.0171 -0.0387 -0.0077 0.0095 0.0050 0.0042 -0.0057 0.0051
20 0.0028 -0.0109 -0.0851 0.0528 0.0009 0.0074 -0.0059 -0.0026
21 -0.0005 0.0135 0.0533 -0.1067 0.0024 0.0108 -0.0091 -0.0004
22 0.0004 0.0015 -0.0003 0.0004 -0.0003 -0.0000 -0.0000 -0.0003
23 -0.0003 0.0008 0.0004 -0.0000 0.0001 0.0000 -0.0000 -0.0001
24 0.0017 -0.0010 -0.0001 0.0004 0.0001 -0.0001 -0.0000 -0.0000
25 0.0012 -0.0003 -0.0000 -0.0006 -0.0000 0.0001 -0.0000 0.0001
26 -0.0002 -0.0003 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0000
27 0.0019 0.0008 0.0001 -0.0002 0.0001 0.0001 -0.0000 -0.0000
28 -0.0006 -0.0003 0.0006 -0.0001 0.0001 0.0000 -0.0001 -0.0000
29 -0.0007 -0.0007 -0.0001 0.0001 0.0000 -0.0001 0.0001 -0.0001
30 -0.0001 0.0004 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001
31 0.0039 0.0025 -0.0027 0.0003 -0.0004 0.0002 -0.0000 0.0006
32 0.0131 0.0065 -0.0025 0.0004 -0.0007 0.0000 0.0001 -0.0005
33 -0.0030 -0.0036 0.0015 0.0006 0.0003 -0.0000 0.0000 -0.0000
34 0.0226 0.0026 0.0004 0.0028 0.0005 0.0001 -0.0006 -0.0004
35 0.0258 0.0022 0.0008 0.0010 0.0002 0.0001 -0.0004 -0.0002
36 -0.0296 -0.0070 -0.0005 -0.0029 0.0005 0.0003 -0.0000 0.0007
37 0.0012 0.0006 0.0069 -0.0057 -0.0456 -0.0188 0.0287 -0.0002
38 0.0008 0.0025 0.0049 -0.0063 -0.0217 -0.1354 0.1214 0.0002
39 0.0015 0.0059 0.0144 -0.0131 0.0358 0.1344 -0.2051 0.0000
40 0.0005 0.0026 -0.0081 -0.0006 -0.0824 0.0902 0.0254 -0.0006
41 0.0004 0.0046 -0.0087 0.0001 0.0980 -0.2524 -0.0503 -0.0011
42 0.0008 0.0104 -0.0170 -0.0026 0.0322 -0.0609 -0.0537 -0.0023
43 -0.0015 -0.0091 -0.0001 0.0034 -0.3013 -0.0342 0.0236 0.0003
44 -0.0016 -0.0076 -0.0024 0.0031 -0.0395 -0.0469 0.0053 0.0010
45 -0.0034 -0.0175 -0.0008 0.0048 0.0096 0.0029 -0.0370 0.0016
46 0.0008 0.0008 0.0046 -0.0084 -0.0002 -0.0007 0.0002 -0.0455
47 -0.0013 -0.0064 -0.0110 0.0174 -0.0001 0.0011 -0.0008 -0.0313
48 0.0003 -0.0012 -0.0031 0.0024 -0.0002 0.0010 0.0002 0.0287
49 0.0011 -0.0096 -0.0037 0.0006 0.0003 0.0005 0.0001 -0.3023
50 -0.0017 0.0183 0.0053 -0.0018 -0.0018 0.0004 0.0002 -0.0078
51 0.0006 0.0037 0.0017 -0.0026 -0.0006 0.0001 -0.0000 0.0348
52 -0.0011 0.0027 0.0025 0.0084 -0.0008 0.0021 0.0003 -0.0764
53 0.0020 -0.0105 -0.0064 -0.0175 0.0026 -0.0045 -0.0004 -0.0487
54 0.0005 -0.0022 -0.0004 -0.0051 0.0006 -0.0012 0.0005 -0.0844
55 -0.0004 -0.0003 -0.0034 -0.0012 -0.0003 0.0002 -0.0004 0.0001
56 0.0000 0.0072 -0.0131 -0.0052 -0.0003 0.0007 0.0002 -0.0009
57 0.0007 -0.0086 0.0149 0.0042 0.0002 -0.0014 0.0007 0.0011
58 -0.0006 -0.0005 0.0020 0.0031 0.0001 -0.0005 0.0006 -0.0003
59 -0.0014 0.0065 0.0057 0.0114 -0.0009 -0.0022 0.0025 -0.0001
60 0.0015 -0.0080 -0.0092 -0.0146 0.0010 0.0035 -0.0024 0.0003
61 0.0012 -0.0045 0.0009 -0.0011 -0.0000 -0.0003 0.0005 -0.0000
62 0.0031 -0.0132 -0.0015 -0.0016 0.0007 0.0002 -0.0002 0.0011
63 -0.0035 0.0160 -0.0010 -0.0005 -0.0012 -0.0006 0.0005 -0.0009
17 18 19 20 21 22 23 24
1 0.0002 -0.0000 -0.0005 -0.0001 0.0000 -0.1142 -0.0712 0.0865
2 0.0002 0.0002 -0.0009 0.0000 0.0001 -0.0699 -0.1249 0.0949
3 0.0000 0.0001 0.0010 0.0002 -0.0000 0.0850 0.0948 -0.1624
4 0.0002 -0.0009 0.0017 0.0013 -0.0015 -0.0097 0.0012 -0.0017
5 0.0003 -0.0009 0.0030 0.0013 -0.0011 -0.0187 -0.0001 -0.0034
6 -0.0002 0.0003 -0.0037 -0.0012 0.0017 0.0230 -0.0029 0.0018
7 -0.0026 0.0016 -0.0127 -0.0020 0.0019 -0.0105 0.0004 -0.0008
8 0.0054 -0.0018 -0.0141 0.0001 0.0024 -0.0006 0.0015 -0.0003
9 0.0001 0.0036 0.0171 0.0028 -0.0005 0.0004 -0.0003 0.0017
10 0.0369 0.0076 -0.0387 -0.0109 0.0135 0.0015 0.0008 -0.0010
11 -0.1272 -0.0156 -0.0077 -0.0851 0.0533 -0.0003 0.0004 -0.0001
12 -0.0164 -0.0473 0.0095 0.0528 -0.1067 0.0004 -0.0000 0.0004
13 0.0036 0.0061 0.0050 0.0009 0.0024 -0.0003 0.0001 0.0001
14 -0.0041 -0.0158 0.0042 0.0074 0.0108 -0.0000 0.0000 -0.0001
15 -0.0015 -0.0005 -0.0057 -0.0059 -0.0091 -0.0000 -0.0000 -0.0000
16 0.0465 0.0133 0.0051 -0.0026 -0.0004 -0.0003 -0.0001 -0.0000
17 0.4076 -0.0208 0.0052 -0.0074 -0.0027 0.0001 -0.0001 -0.0000
18 -0.0208 0.5037 -0.0057 0.0136 0.0057 0.0000 -0.0000 0.0000
19 0.0052 -0.0057 0.5051 -0.0120 0.0146 -0.0005 0.0000 -0.0000
20 -0.0074 0.0136 -0.0120 0.4625 0.0583 -0.0001 -0.0000 -0.0000
21 -0.0027 0.0057 0.0146 0.0583 0.4392 0.0001 0.0000 -0.0000
22 0.0001 0.0000 -0.0005 -0.0001 0.0001 0.1233 0.0793 -0.0963
23 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0793 0.1326 -0.1057
24 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0963 -0.1057 0.1743
25 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0041 0.0067 0.0152
26 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0059 0.0059 0.0167
27 0.0001 -0.0001 -0.0001 -0.0001 -0.0000 -0.0047 -0.0064 -0.0187
28 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0047 -0.0162 -0.0032
29 0.0000 0.0001 0.0001 -0.0000 -0.0001 0.0039 -0.0158 -0.0018
30 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0072 0.0208 0.0024
31 0.0006 -0.0002 -0.0004 0.0002 0.0001 0.0010 -0.0005 0.0004
32 -0.0001 0.0003 -0.0008 0.0001 0.0004 0.0010 0.0001 -0.0002
33 -0.0003 0.0001 0.0004 -0.0000 -0.0001 0.0001 -0.0002 0.0003
34 -0.0001 -0.0002 -0.0004 -0.0001 -0.0002 0.0010 -0.0003 0.0006
35 0.0000 -0.0001 -0.0003 -0.0001 0.0000 -0.0003 0.0002 -0.0003
36 0.0001 0.0000 0.0009 0.0004 0.0001 -0.0009 -0.0003 0.0003
37 -0.0000 0.0007 -0.0005 -0.0011 -0.0017 0.0000 0.0000 -0.0000
38 0.0002 0.0012 -0.0009 -0.0006 -0.0015 0.0001 0.0000 -0.0000
39 -0.0007 0.0010 -0.0020 -0.0026 -0.0034 -0.0001 -0.0000 0.0000
40 -0.0007 -0.0019 -0.0002 0.0004 0.0007 0.0000 0.0000 -0.0000
41 -0.0000 -0.0022 -0.0003 0.0003 -0.0003 -0.0000 -0.0000 0.0000
42 -0.0013 -0.0041 -0.0001 0.0013 0.0010 0.0000 0.0000 -0.0000
43 -0.0002 -0.0005 0.0003 0.0002 -0.0004 -0.0001 -0.0001 0.0001
44 0.0000 0.0002 0.0003 0.0000 0.0001 -0.0001 -0.0000 0.0000
45 0.0003 0.0003 0.0016 0.0007 0.0006 -0.0001 0.0000 0.0000
46 -0.0247 0.0240 -0.0006 0.0019 0.0007 -0.0000 0.0000 0.0000
47 -0.1535 0.1377 0.0023 -0.0039 -0.0018 0.0001 0.0000 -0.0000
48 0.1250 -0.1870 0.0005 -0.0008 0.0001 -0.0001 -0.0000 0.0000
49 -0.0228 0.0325 0.0003 0.0004 -0.0002 -0.0001 -0.0001 0.0001
50 -0.0363 0.0014 -0.0016 0.0007 0.0005 0.0001 0.0000 -0.0000
51 0.0036 -0.0463 0.0000 -0.0000 -0.0002 0.0001 0.0000 -0.0000
52 -0.0409 -0.0778 -0.0001 -0.0008 -0.0003 0.0000 0.0000 -0.0000
53 -0.0855 -0.0984 0.0001 0.0012 0.0011 -0.0000 -0.0000 0.0000
54 -0.0878 -0.2265 0.0003 -0.0005 0.0002 0.0000 0.0000 -0.0000
55 -0.0005 0.0006 -0.0888 0.0983 0.0175 0.0000 0.0000 -0.0000
56 -0.0013 0.0033 0.1043 -0.2566 -0.0455 0.0000 0.0001 -0.0000
57 0.0023 -0.0033 0.0129 -0.0334 -0.0438 -0.0000 0.0000 -0.0000
58 0.0002 -0.0002 -0.0804 -0.0350 -0.0851 0.0000 -0.0000 -0.0000
59 0.0006 -0.0013 -0.0321 -0.0709 -0.0768 0.0000 -0.0000 0.0000
60 0.0003 0.0010 -0.0914 -0.0893 -0.2378 -0.0000 -0.0000 0.0000
61 -0.0004 0.0005 -0.2938 -0.0388 0.0380 -0.0001 -0.0000 0.0000
62 0.0003 -0.0006 -0.0478 -0.0478 0.0043 -0.0001 0.0000 -0.0000
63 -0.0003 0.0003 0.0490 0.0046 -0.0465 0.0001 -0.0000 0.0000
25 26 27 28 29 30 31 32
1 -0.0614 -0.0186 -0.0576 -0.0648 0.0665 0.0065 -0.0113 0.0028
2 -0.0186 -0.0739 -0.0752 0.0639 -0.2883 -0.0269 0.0331 -0.0019
3 -0.0550 -0.0753 -0.2690 0.0070 -0.0266 -0.0512 0.0045 -0.0015
4 -0.0108 0.0004 -0.0023 -0.0118 0.0019 -0.0013 -0.0698 0.0655
5 -0.0109 0.0008 -0.0009 0.0359 -0.0041 0.0066 0.0661 -0.2658
6 -0.0347 0.0047 -0.0061 0.0030 0.0005 -0.0001 0.0061 -0.0320
7 0.0035 -0.0002 -0.0002 0.0036 0.0003 0.0002 0.0014 -0.0113
8 0.0009 -0.0002 -0.0002 -0.0013 0.0017 -0.0006 -0.0223 -0.0220
9 0.0012 -0.0002 0.0019 -0.0006 -0.0007 -0.0001 0.0039 0.0131
10 -0.0003 -0.0003 0.0008 -0.0003 -0.0007 0.0004 0.0025 0.0065
11 -0.0000 0.0001 0.0001 0.0006 -0.0001 0.0000 -0.0027 -0.0025
12 -0.0006 -0.0001 -0.0002 -0.0001 0.0001 0.0001 0.0003 0.0004
13 -0.0000 0.0001 0.0001 0.0001 0.0000 -0.0000 -0.0004 -0.0007
14 0.0001 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000
15 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0001
16 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0006 -0.0005
17 0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0006 -0.0001
18 -0.0000 -0.0000 -0.0001 -0.0001 0.0001 -0.0000 -0.0002 0.0003
19 0.0001 0.0001 -0.0001 0.0001 0.0001 -0.0001 -0.0004 -0.0008
20 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 0.0001
21 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0004
22 0.0041 0.0059 -0.0047 0.0047 0.0039 -0.0072 0.0010 0.0010
23 0.0067 0.0059 -0.0064 -0.0162 -0.0158 0.0208 -0.0005 0.0001
24 0.0152 0.0167 -0.0187 -0.0032 -0.0018 0.0024 0.0004 -0.0002
25 0.0678 0.0197 0.0649 0.0015 0.0017 0.0084 0.0018 -0.0001
26 0.0197 0.0748 0.0826 -0.0077 -0.0090 -0.0293 -0.0005 0.0004
27 0.0649 0.0826 0.2925 0.0003 -0.0012 -0.0022 -0.0003 0.0006
28 0.0015 -0.0077 0.0003 0.0716 -0.0744 -0.0058 -0.0066 0.0003
29 0.0017 -0.0090 -0.0012 -0.0744 0.3134 0.0287 0.0004 0.0015
30 0.0084 -0.0293 -0.0022 -0.0058 0.0287 0.0501 -0.0014 -0.0000
31 0.0018 -0.0005 -0.0003 -0.0066 0.0004 -0.0014 0.0777 -0.0665
32 -0.0001 0.0004 0.0006 0.0003 0.0015 -0.0000 -0.0665 0.2983
33 0.0006 0.0007 0.0005 -0.0010 0.0006 0.0009 -0.0119 0.0248
34 -0.0066 0.0011 -0.0008 0.0018 0.0004 0.0005 0.0038 0.0037
35 0.0007 0.0011 0.0007 -0.0006 0.0008 0.0007 -0.0079 -0.0099
36 -0.0006 0.0001 0.0013 0.0003 0.0005 0.0002 -0.0019 -0.0046
37 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
38 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000
39 0.0002 0.0000 0.0002 0.0001 -0.0001 -0.0000 -0.0001 -0.0002
40 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000
41 0.0001 0.0001 0.0001 -0.0001 0.0001 -0.0000 -0.0000 0.0002
42 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0002
43 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0001
44 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0001
45 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002
46 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0006 -0.0001
47 -0.0001 -0.0000 -0.0001 -0.0002 0.0002 0.0000 0.0003 0.0006
48 0.0000 0.0000 0.0000 0.0001 -0.0002 -0.0000 0.0002 -0.0005
49 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0002 -0.0003
50 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0005
51 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002
52 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0001
53 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000
54 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0002
55 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0001
56 -0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0000 0.0000 0.0004
57 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0001
58 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001
59 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001
60 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0002
61 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0001
62 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000
63 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0002
33 34 35 36 37 38 39 40
1 -0.0031 -0.0103 0.0018 -0.0035 -0.0001 0.0000 -0.0001 -0.0000
2 0.0053 -0.0117 0.0020 -0.0027 0.0000 -0.0000 -0.0001 0.0001
3 0.0017 -0.0316 0.0036 -0.0032 0.0002 -0.0000 0.0003 0.0000
4 0.0072 -0.0663 -0.0188 -0.0572 -0.0001 -0.0006 0.0002 -0.0001
5 -0.0351 -0.0181 -0.0816 -0.0739 -0.0001 -0.0003 0.0002 -0.0002
6 -0.0575 -0.0578 -0.0770 -0.2452 -0.0006 0.0010 -0.0011 0.0003
7 0.0023 0.0007 -0.0005 0.0120 -0.0002 0.0011 -0.0010 0.0005
8 0.0313 0.0007 0.0055 0.0075 -0.0006 0.0001 -0.0011 0.0012
9 -0.0030 0.0226 0.0258 -0.0296 0.0012 0.0008 0.0015 0.0005
10 -0.0036 0.0026 0.0022 -0.0070 0.0006 0.0025 0.0059 0.0026
11 0.0015 0.0004 0.0008 -0.0005 0.0069 0.0049 0.0144 -0.0081
12 0.0006 0.0028 0.0010 -0.0029 -0.0057 -0.0063 -0.0131 -0.0006
13 0.0003 0.0005 0.0002 0.0005 -0.0456 -0.0217 0.0358 -0.0824
14 -0.0000 0.0001 0.0001 0.0003 -0.0188 -0.1354 0.1344 0.0902
15 0.0000 -0.0006 -0.0004 -0.0000 0.0287 0.1214 -0.2051 0.0254
16 -0.0000 -0.0004 -0.0002 0.0007 -0.0002 0.0002 0.0000 -0.0006
17 -0.0003 -0.0001 0.0000 0.0001 -0.0000 0.0002 -0.0007 -0.0007
18 0.0001 -0.0002 -0.0001 0.0000 0.0007 0.0012 0.0010 -0.0019
19 0.0004 -0.0004 -0.0003 0.0009 -0.0005 -0.0009 -0.0020 -0.0002
20 -0.0000 -0.0001 -0.0001 0.0004 -0.0011 -0.0006 -0.0026 0.0004
21 -0.0001 -0.0002 0.0000 0.0001 -0.0017 -0.0015 -0.0034 0.0007
22 0.0001 0.0010 -0.0003 -0.0009 0.0000 0.0001 -0.0001 0.0000
23 -0.0002 -0.0003 0.0002 -0.0003 0.0000 0.0000 -0.0000 0.0000
24 0.0003 0.0006 -0.0003 0.0003 -0.0000 -0.0000 0.0000 -0.0000
25 0.0006 -0.0066 0.0007 -0.0006 0.0001 -0.0001 0.0002 0.0000
26 0.0007 0.0011 0.0011 0.0001 -0.0000 -0.0000 0.0000 -0.0000
27 0.0005 -0.0008 0.0007 0.0013 0.0000 -0.0001 0.0002 -0.0000
28 -0.0010 0.0018 -0.0006 0.0003 -0.0000 -0.0000 0.0001 -0.0000
29 0.0006 0.0004 0.0008 0.0005 -0.0000 0.0000 -0.0001 -0.0000
30 0.0009 0.0005 0.0007 0.0002 -0.0000 0.0000 -0.0000 -0.0000
31 -0.0119 0.0038 -0.0079 -0.0019 0.0000 0.0000 -0.0001 0.0001
32 0.0248 0.0037 -0.0099 -0.0046 0.0000 -0.0000 -0.0002 0.0000
33 0.0593 0.0082 -0.0284 -0.0026 0.0001 -0.0002 0.0001 -0.0000
34 0.0082 0.0741 0.0241 0.0565 -0.0006 -0.0002 -0.0003 -0.0001
35 -0.0284 0.0241 0.0815 0.0740 -0.0001 -0.0000 0.0001 -0.0001
36 -0.0026 0.0565 0.0740 0.2799 0.0001 -0.0004 0.0007 -0.0000
37 0.0001 -0.0006 -0.0001 0.0001 0.0497 0.0266 -0.0371 0.0012
38 -0.0002 -0.0002 -0.0000 -0.0004 0.0266 0.1523 -0.1402 -0.0049
39 0.0001 -0.0003 0.0001 0.0007 -0.0371 -0.1402 0.2149 -0.0025
40 -0.0000 -0.0001 -0.0001 -0.0000 0.0012 -0.0049 -0.0025 0.0915
41 0.0002 0.0001 -0.0002 0.0002 0.0074 -0.0176 -0.0049 -0.1066
42 -0.0001 -0.0001 -0.0001 -0.0000 -0.0115 0.0229 0.0062 -0.0287
43 0.0002 0.0002 0.0001 0.0002 -0.0046 -0.0010 0.0006 -0.0129
44 0.0001 0.0002 -0.0001 -0.0000 -0.0202 -0.0037 0.0003 0.0293
45 0.0001 0.0001 0.0001 0.0005 0.0263 0.0030 -0.0027 0.0075
46 0.0001 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0002 -0.0001
47 -0.0001 0.0001 0.0000 -0.0002 -0.0001 -0.0001 -0.0011 0.0002
48 0.0001 -0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0002
49 -0.0001 -0.0001 -0.0002 0.0001 -0.0000 -0.0001 -0.0001 0.0003
50 0.0000 0.0000 0.0001 -0.0002 0.0001 0.0002 0.0002 -0.0001
51 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0001
52 0.0001 0.0001 0.0000 -0.0001 -0.0002 -0.0002 -0.0003 0.0004
53 -0.0001 -0.0001 -0.0000 0.0002 0.0002 0.0003 0.0001 -0.0007
54 -0.0002 0.0001 0.0002 0.0001 0.0000 0.0001 0.0003 -0.0004
55 -0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0002 0.0001 0.0001
56 -0.0001 0.0000 -0.0000 -0.0002 -0.0003 0.0001 -0.0004 0.0001
57 0.0001 0.0000 0.0000 -0.0001 0.0003 -0.0001 0.0002 -0.0001
58 0.0000 0.0001 0.0001 0.0000 0.0003 -0.0001 0.0004 -0.0000
59 0.0000 0.0001 0.0001 0.0000 0.0003 0.0004 0.0012 -0.0001
60 0.0000 -0.0000 -0.0000 0.0005 -0.0006 -0.0008 -0.0008 0.0002
61 0.0001 -0.0001 -0.0001 -0.0001 0.0002 0.0002 -0.0003 -0.0000
62 0.0001 -0.0001 -0.0001 0.0002 0.0000 -0.0001 -0.0003 0.0000
63 -0.0001 0.0001 0.0001 -0.0001 -0.0002 0.0001 0.0003 0.0001
41 42 43 44 45 46 47 48
1 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0001 -0.0000
2 -0.0001 -0.0000 -0.0001 -0.0001 -0.0001 -0.0002 0.0002 -0.0001
3 -0.0001 -0.0001 0.0000 -0.0001 0.0003 0.0000 -0.0001 0.0000
4 0.0001 -0.0001 0.0010 0.0004 0.0009 -0.0001 -0.0001 0.0006
5 -0.0001 -0.0003 0.0009 0.0005 0.0009 0.0005 -0.0008 0.0011
6 -0.0006 0.0003 -0.0012 -0.0004 -0.0018 -0.0000 0.0003 -0.0005
7 -0.0011 0.0000 -0.0016 -0.0018 -0.0045 -0.0001 0.0007 -0.0013
8 0.0010 0.0021 -0.0015 -0.0001 -0.0026 -0.0011 0.0013 0.0005
9 0.0004 0.0008 -0.0015 -0.0016 -0.0034 0.0008 -0.0013 0.0003
10 0.0046 0.0104 -0.0091 -0.0076 -0.0175 0.0008 -0.0064 -0.0012
11 -0.0087 -0.0170 -0.0001 -0.0024 -0.0008 0.0046 -0.0110 -0.0031
12 0.0001 -0.0026 0.0034 0.0031 0.0048 -0.0084 0.0174 0.0024
13 0.0980 0.0322 -0.3013 -0.0395 0.0096 -0.0002 -0.0001 -0.0002
14 -0.2524 -0.0609 -0.0342 -0.0469 0.0029 -0.0007 0.0011 0.0010
15 -0.0503 -0.0537 0.0236 0.0053 -0.0370 0.0002 -0.0008 0.0002
16 -0.0011 -0.0023 0.0003 0.0010 0.0016 -0.0455 -0.0313 0.0287
17 -0.0000 -0.0013 -0.0002 0.0000 0.0003 -0.0247 -0.1535 0.1250
18 -0.0022 -0.0041 -0.0005 0.0002 0.0003 0.0240 0.1377 -0.1870
19 -0.0003 -0.0001 0.0003 0.0003 0.0016 -0.0006 0.0023 0.0005
20 0.0003 0.0013 0.0002 0.0000 0.0007 0.0019 -0.0039 -0.0008
21 -0.0003 0.0010 -0.0004 0.0001 0.0006 0.0007 -0.0018 0.0001
22 -0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0000 0.0001 -0.0001
23 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000
24 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000
25 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000
26 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
27 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000
28 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0001
29 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0002
30 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
31 -0.0000 0.0001 -0.0001 -0.0001 -0.0000 -0.0006 0.0003 0.0002
32 0.0002 0.0002 -0.0001 -0.0001 -0.0002 -0.0001 0.0006 -0.0005
33 0.0002 -0.0001 0.0002 0.0001 0.0001 0.0001 -0.0001 0.0001
34 0.0001 -0.0001 0.0002 0.0002 0.0001 0.0000 0.0001 -0.0000
35 -0.0002 -0.0001 0.0001 -0.0001 0.0001 -0.0000 0.0000 -0.0002
36 0.0002 -0.0000 0.0002 -0.0000 0.0005 0.0000 -0.0002 0.0000
37 0.0074 -0.0115 -0.0046 -0.0202 0.0263 0.0002 -0.0001 0.0000
38 -0.0176 0.0229 -0.0010 -0.0037 0.0030 0.0000 -0.0001 -0.0002
39 -0.0049 0.0062 0.0006 0.0003 -0.0027 0.0002 -0.0011 0.0000
40 -0.1066 -0.0287 -0.0129 0.0293 0.0075 -0.0001 0.0002 0.0002
41 0.2721 0.0553 -0.0016 0.0050 0.0011 0.0000 0.0006 -0.0001
42 0.0553 0.0544 0.0006 -0.0017 -0.0023 -0.0001 0.0002 0.0000
43 -0.0016 0.0006 0.3265 0.0375 -0.0255 -0.0000 0.0002 0.0001
44 0.0050 -0.0017 0.0375 0.0480 -0.0051 -0.0001 0.0001 -0.0000
45 0.0011 -0.0023 -0.0255 -0.0051 0.0412 -0.0000 0.0002 0.0000
46 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0497 0.0316 -0.0337
47 0.0006 0.0002 0.0002 0.0001 0.0002 0.0316 0.1589 -0.1414
48 -0.0001 0.0000 0.0001 -0.0000 0.0000 -0.0337 -0.1414 0.2082
49 -0.0003 -0.0003 0.0005 0.0002 0.0003 -0.0047 -0.0005 0.0010
50 -0.0000 0.0005 -0.0002 -0.0004 -0.0007 -0.0218 -0.0026 0.0022
51 0.0000 0.0001 -0.0002 -0.0004 -0.0002 0.0250 0.0006 -0.0037
52 0.0006 0.0006 0.0002 0.0001 0.0001 0.0010 0.0035 0.0044
53 -0.0003 -0.0014 0.0000 0.0002 0.0004 0.0092 0.0090 0.0178
54 0.0001 -0.0001 -0.0002 -0.0000 -0.0000 -0.0088 -0.0104 -0.0203
55 -0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0003 -0.0004 0.0002
56 0.0005 0.0006 -0.0001 -0.0000 -0.0001 0.0006 -0.0007 -0.0005
57 -0.0002 -0.0007 0.0001 0.0001 0.0001 -0.0004 0.0014 0.0003
58 -0.0001 -0.0003 0.0002 0.0000 0.0002 -0.0000 -0.0001 0.0002
59 0.0000 -0.0000 -0.0001 -0.0002 -0.0003 -0.0003 0.0001 -0.0001
60 0.0001 0.0003 -0.0001 0.0000 0.0003 0.0003 -0.0005 0.0003
61 -0.0000 -0.0001 0.0004 0.0001 0.0001 0.0002 0.0002 -0.0002
62 -0.0000 -0.0002 0.0002 0.0002 0.0004 0.0002 0.0003 -0.0000
63 0.0002 0.0001 -0.0003 -0.0001 -0.0008 -0.0000 -0.0004 -0.0001
49 50 51 52 53 54 55 56
1 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0001
2 0.0000 0.0002 -0.0002 -0.0001 -0.0001 -0.0001 0.0000 -0.0001
3 0.0001 -0.0002 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0001
4 0.0010 -0.0009 -0.0002 -0.0002 0.0001 -0.0001 -0.0001 -0.0001
5 0.0011 -0.0016 0.0001 -0.0003 0.0001 -0.0006 0.0001 -0.0000
6 -0.0011 0.0013 0.0003 0.0003 -0.0003 0.0001 0.0001 0.0003
7 -0.0017 0.0049 0.0008 0.0005 0.0001 0.0011 0.0004 -0.0008
8 0.0018 -0.0039 -0.0007 -0.0008 0.0012 0.0004 0.0006 0.0013
9 0.0011 -0.0017 0.0006 -0.0011 0.0020 0.0005 -0.0004 0.0000
10 -0.0096 0.0183 0.0037 0.0027 -0.0105 -0.0022 -0.0003 0.0072
11 -0.0037 0.0053 0.0017 0.0025 -0.0064 -0.0004 -0.0034 -0.0131
12 0.0006 -0.0018 -0.0026 0.0084 -0.0175 -0.0051 -0.0012 -0.0052
13 0.0003 -0.0018 -0.0006 -0.0008 0.0026 0.0006 -0.0003 -0.0003
14 0.0005 0.0004 0.0001 0.0021 -0.0045 -0.0012 0.0002 0.0007
15 0.0001 0.0002 -0.0000 0.0003 -0.0004 0.0005 -0.0004 0.0002
16 -0.3023 -0.0078 0.0348 -0.0764 -0.0487 -0.0844 0.0001 -0.0009
17 -0.0228 -0.0363 0.0036 -0.0409 -0.0855 -0.0878 -0.0005 -0.0013
18 0.0325 0.0014 -0.0463 -0.0778 -0.0984 -0.2265 0.0006 0.0033
19 0.0003 -0.0016 0.0000 -0.0001 0.0001 0.0003 -0.0888 0.1043
20 0.0004 0.0007 -0.0000 -0.0008 0.0012 -0.0005 0.0983 -0.2566
21 -0.0002 0.0005 -0.0002 -0.0003 0.0011 0.0002 0.0175 -0.0455
22 -0.0001 0.0001 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000
23 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001
24 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
25 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000
26 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
27 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000
28 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001
29 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0000 0.0001
30 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
31 0.0002 -0.0002 -0.0002 -0.0000 0.0001 -0.0001 0.0001 0.0000
32 -0.0003 0.0005 -0.0002 0.0001 -0.0000 0.0002 -0.0001 0.0004
33 -0.0001 0.0000 -0.0001 0.0001 -0.0001 -0.0002 -0.0001 -0.0001
34 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0001 0.0000 0.0000
35 -0.0002 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000
36 0.0001 -0.0002 -0.0000 -0.0001 0.0002 0.0001 0.0001 -0.0002
37 -0.0000 0.0001 0.0001 -0.0002 0.0002 0.0000 -0.0000 -0.0003
38 -0.0001 0.0002 -0.0000 -0.0002 0.0003 0.0001 -0.0002 0.0001
39 -0.0001 0.0002 0.0000 -0.0003 0.0001 0.0003 0.0001 -0.0004
40 0.0003 -0.0001 -0.0001 0.0004 -0.0007 -0.0004 0.0001 0.0001
41 -0.0003 -0.0000 0.0000 0.0006 -0.0003 0.0001 -0.0000 0.0005
42 -0.0003 0.0005 0.0001 0.0006 -0.0014 -0.0001 -0.0001 0.0006
43 0.0005 -0.0002 -0.0002 0.0002 0.0000 -0.0002 0.0000 -0.0001
44 0.0002 -0.0004 -0.0004 0.0001 0.0002 -0.0000 0.0001 -0.0000
45 0.0003 -0.0007 -0.0002 0.0001 0.0004 -0.0000 -0.0000 -0.0001
46 -0.0047 -0.0218 0.0250 0.0010 0.0092 -0.0088 0.0003 0.0006
47 -0.0005 -0.0026 0.0006 0.0035 0.0090 -0.0104 -0.0004 -0.0007
48 0.0010 0.0022 -0.0037 0.0044 0.0178 -0.0203 0.0002 -0.0005
49 0.3272 0.0245 -0.0355 -0.0121 -0.0003 0.0011 0.0002 0.0001
50 0.0245 0.0406 -0.0039 -0.0134 -0.0024 0.0025 -0.0002 0.0001
51 -0.0355 -0.0039 0.0480 -0.0276 -0.0010 0.0041 0.0000 -0.0000
52 -0.0121 -0.0134 -0.0276 0.0849 0.0473 0.0930 -0.0001 -0.0002
53 -0.0003 -0.0024 -0.0010 0.0473 0.0871 0.0969 0.0003 0.0003
54 0.0011 0.0025 0.0041 0.0930 0.0969 0.2461 0.0001 0.0000
55 0.0002 -0.0002 0.0000 -0.0001 0.0003 0.0001 0.0965 -0.1118
56 0.0001 0.0001 -0.0000 -0.0002 0.0003 0.0000 -0.1118 0.2733
57 0.0001 -0.0004 -0.0001 0.0001 -0.0000 0.0001 -0.0206 0.0476
58 0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0000 0.0052 0.0039
59 -0.0001 0.0001 0.0000 0.0001 -0.0005 0.0001 -0.0121 -0.0108
60 0.0001 -0.0001 -0.0000 -0.0002 0.0008 0.0003 -0.0011 -0.0012
61 0.0004 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0132 -0.0021
62 0.0003 -0.0007 0.0001 -0.0001 0.0001 0.0001 0.0291 0.0058
63 -0.0003 0.0005 0.0001 -0.0000 -0.0002 0.0000 0.0048 0.0015
57 58 59 60 61 62 63
1 -0.0000 -0.0001 -0.0000 -0.0002 0.0001 -0.0000 0.0000
2 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0002
3 0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0002 -0.0003
4 0.0003 -0.0001 -0.0003 0.0001 0.0009 0.0001 -0.0001
5 0.0000 -0.0001 -0.0003 0.0004 0.0004 0.0008 -0.0003
6 -0.0003 -0.0001 0.0001 -0.0001 -0.0005 -0.0003 0.0009
7 -0.0005 0.0004 0.0007 0.0006 -0.0006 -0.0022 0.0026
8 -0.0016 0.0002 0.0004 0.0003 -0.0010 -0.0022 0.0032
9 0.0007 -0.0006 -0.0014 0.0015 0.0012 0.0031 -0.0035
10 -0.0086 -0.0005 0.0065 -0.0080 -0.0045 -0.0132 0.0160
11 0.0149 0.0020 0.0057 -0.0092 0.0009 -0.0015 -0.0010
12 0.0042 0.0031 0.0114 -0.0146 -0.0011 -0.0016 -0.0005
13 0.0002 0.0001 -0.0009 0.0010 -0.0000 0.0007 -0.0012
14 -0.0014 -0.0005 -0.0022 0.0035 -0.0003 0.0002 -0.0006
15 0.0007 0.0006 0.0025 -0.0024 0.0005 -0.0002 0.0005
16 0.0011 -0.0003 -0.0001 0.0003 -0.0000 0.0011 -0.0009
17 0.0023 0.0002 0.0006 0.0003 -0.0004 0.0003 -0.0003
18 -0.0033 -0.0002 -0.0013 0.0010 0.0005 -0.0006 0.0003
19 0.0129 -0.0804 -0.0321 -0.0914 -0.2938 -0.0478 0.0490
20 -0.0334 -0.0350 -0.0709 -0.0893 -0.0388 -0.0478 0.0046
21 -0.0438 -0.0851 -0.0768 -0.2378 0.0380 0.0043 -0.0465
22 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0001
23 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
24 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
25 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000
26 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
27 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000
28 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
29 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
30 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
31 -0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0001
32 -0.0001 -0.0001 -0.0001 -0.0002 0.0001 -0.0000 0.0002
33 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001
34 0.0000 0.0001 0.0001 -0.0000 -0.0001 -0.0001 0.0001
35 0.0000 0.0001 0.0001 -0.0000 -0.0001 -0.0001 0.0001
36 -0.0001 0.0000 0.0000 0.0005 -0.0001 0.0002 -0.0001
37 0.0003 0.0003 0.0003 -0.0006 0.0002 0.0000 -0.0002
38 -0.0001 -0.0001 0.0004 -0.0008 0.0002 -0.0001 0.0001
39 0.0002 0.0004 0.0012 -0.0008 -0.0003 -0.0003 0.0003
40 -0.0001 -0.0000 -0.0001 0.0002 -0.0000 0.0000 0.0001
41 -0.0002 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0002
42 -0.0007 -0.0003 -0.0000 0.0003 -0.0001 -0.0002 0.0001
43 0.0001 0.0002 -0.0001 -0.0001 0.0004 0.0002 -0.0003
44 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0002 -0.0001
45 0.0001 0.0002 -0.0003 0.0003 0.0001 0.0004 -0.0008
46 -0.0004 -0.0000 -0.0003 0.0003 0.0002 0.0002 -0.0000
47 0.0014 -0.0001 0.0001 -0.0005 0.0002 0.0003 -0.0004
48 0.0003 0.0002 -0.0001 0.0003 -0.0002 -0.0000 -0.0001
49 0.0001 0.0000 -0.0001 0.0001 0.0004 0.0003 -0.0003
50 -0.0004 0.0000 0.0001 -0.0001 -0.0001 -0.0007 0.0005
51 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0001
52 0.0001 0.0001 0.0001 -0.0002 -0.0000 -0.0001 -0.0000
53 -0.0000 0.0001 -0.0005 0.0008 0.0001 0.0001 -0.0002
54 0.0001 -0.0000 0.0001 0.0003 -0.0000 0.0001 0.0000
55 -0.0206 0.0052 -0.0121 -0.0011 -0.0132 0.0291 0.0048
56 0.0476 0.0039 -0.0108 -0.0012 -0.0021 0.0058 0.0015
57 0.0495 0.0129 -0.0249 -0.0048 0.0021 -0.0043 -0.0026
58 0.0129 0.0870 0.0404 0.0970 -0.0120 -0.0111 -0.0280
59 -0.0249 0.0404 0.0809 0.0932 -0.0019 -0.0033 -0.0037
60 -0.0048 0.0970 0.0932 0.2513 0.0018 0.0030 0.0052
61 0.0021 -0.0120 -0.0019 0.0018 0.3225 0.0429 -0.0418
62 -0.0043 -0.0111 -0.0033 0.0030 0.0429 0.0483 -0.0040
63 -0.0026 -0.0280 -0.0037 0.0052 -0.0418 -0.0040 0.0471
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0951 [ -0.4567]
d_dipole_x/ = 0.0040 [ 0.0191]
d_dipole_x/ = -0.0102 [ -0.0492]
d_dipole_x/ = 0.7548 [ 3.6257]
d_dipole_x/ = 0.3583 [ 1.7211]
d_dipole_x/ = -0.4464 [ -2.1444]
d_dipole_x/ = -1.7031 [ -8.1802]
d_dipole_x/ = -0.3853 [ -1.8506]
d_dipole_x/ = 0.4454 [ 2.1395]
d_dipole_x/ = 1.9978 [ 9.5956]
d_dipole_x/ = 0.0341 [ 0.1638]
d_dipole_x/ = -0.0324 [ -0.1555]
d_dipole_x/ = -0.2881 [ -1.3838]
d_dipole_x/ = -0.0474 [ -0.2275]
d_dipole_x/ = -0.1176 [ -0.5647]
d_dipole_x/ = -0.2938 [ -1.4111]
d_dipole_x/ = 0.1314 [ 0.6310]
d_dipole_x/ = 0.0249 [ 0.1194]
d_dipole_x/ = -0.2027 [ -0.9736]
d_dipole_x/ = -0.0270 [ -0.1296]
d_dipole_x/ = 0.0349 [ 0.1675]
d_dipole_x/ = -0.0368 [ -0.1769]
d_dipole_x/ = -0.0795 [ -0.3817]
d_dipole_x/ = 0.0954 [ 0.4581]
d_dipole_x/ = 0.0225 [ 0.1079]
d_dipole_x/ = -0.0024 [ -0.0115]
d_dipole_x/ = -0.0853 [ -0.4095]
d_dipole_x/ = 0.0202 [ 0.0969]
d_dipole_x/ = 0.0880 [ 0.4228]
d_dipole_x/ = -0.0168 [ -0.0807]
d_dipole_x/ = -0.0344 [ -0.1654]
d_dipole_x/ = 0.0020 [ 0.0097]
d_dipole_x/ = 0.0557 [ 0.2677]
d_dipole_x/ = -0.0313 [ -0.1502]
d_dipole_x/ = -0.0544 [ -0.2615]
d_dipole_x/ = 0.0130 [ 0.0623]
d_dipole_x/ = 0.0807 [ 0.3877]
d_dipole_x/ = -0.0167 [ -0.0802]
d_dipole_x/ = 0.0416 [ 0.1998]
d_dipole_x/ = 0.0517 [ 0.2481]
d_dipole_x/ = 0.0769 [ 0.3693]
d_dipole_x/ = 0.0343 [ 0.1648]
d_dipole_x/ = -0.1378 [ -0.6617]
d_dipole_x/ = -0.0423 [ -0.2034]
d_dipole_x/ = -0.0134 [ -0.0642]
d_dipole_x/ = 0.0813 [ 0.3903]
d_dipole_x/ = -0.0373 [ -0.1793]
d_dipole_x/ = 0.0251 [ 0.1206]
d_dipole_x/ = -0.1393 [ -0.6693]
d_dipole_x/ = 0.0165 [ 0.0792]
d_dipole_x/ = 0.0343 [ 0.1648]
d_dipole_x/ = 0.0558 [ 0.2679]
d_dipole_x/ = -0.0458 [ -0.2198]
d_dipole_x/ = -0.0641 [ -0.3079]
d_dipole_x/ = 0.0469 [ 0.2254]
d_dipole_x/ = 0.0779 [ 0.3740]
d_dipole_x/ = -0.0008 [ -0.0040]
d_dipole_x/ = 0.0521 [ 0.2503]
d_dipole_x/ = -0.0148 [ -0.0711]
d_dipole_x/ = -0.0695 [ -0.3339]
d_dipole_x/ = -0.1260 [ -0.6053]
d_dipole_x/ = -0.0476 [ -0.2287]
d_dipole_x/ = 0.0510 [ 0.2448]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0071 [ 0.0339]
d_dipole_y/ = 0.0945 [ 0.4540]
d_dipole_y/ = -0.0121 [ -0.0580]
d_dipole_y/ = 0.1517 [ 0.7286]
d_dipole_y/ = 0.4713 [ 2.2638]
d_dipole_y/ = -0.1331 [ -0.6392]
d_dipole_y/ = -0.3462 [ -1.6631]
d_dipole_y/ = -0.7740 [ -3.7176]
d_dipole_y/ = 0.1814 [ 0.8711]
d_dipole_y/ = 0.1792 [ 0.8607]
d_dipole_y/ = 1.5757 [ 7.5682]
d_dipole_y/ = -0.0093 [ -0.0446]
d_dipole_y/ = -0.0765 [ -0.3676]
d_dipole_y/ = -0.3220 [ -1.5468]
d_dipole_y/ = -0.1003 [ -0.4818]
d_dipole_y/ = 0.0604 [ 0.2902]
d_dipole_y/ = -0.5179 [ -2.4874]
d_dipole_y/ = -0.0494 [ -0.2371]
d_dipole_y/ = -0.0265 [ -0.1274]
d_dipole_y/ = -0.3921 [ -1.8831]
d_dipole_y/ = 0.1430 [ 0.6869]
d_dipole_y/ = -0.0480 [ -0.2307]
d_dipole_y/ = 0.0002 [ 0.0011]
d_dipole_y/ = 0.0935 [ 0.4492]
d_dipole_y/ = -0.0056 [ -0.0270]
d_dipole_y/ = 0.0449 [ 0.2157]
d_dipole_y/ = -0.0637 [ -0.3057]
d_dipole_y/ = 0.0195 [ 0.0938]
d_dipole_y/ = -0.1214 [ -0.5832]
d_dipole_y/ = -0.0242 [ -0.1160]
d_dipole_y/ = 0.0669 [ 0.3214]
d_dipole_y/ = -0.1850 [ -0.8884]
d_dipole_y/ = -0.0162 [ -0.0779]
d_dipole_y/ = -0.0245 [ -0.1179]
d_dipole_y/ = 0.0080 [ 0.0382]
d_dipole_y/ = -0.0164 [ -0.0790]
d_dipole_y/ = -0.0006 [ -0.0030]
d_dipole_y/ = 0.0075 [ 0.0362]
d_dipole_y/ = 0.1175 [ 0.5644]
d_dipole_y/ = 0.0544 [ 0.2615]
d_dipole_y/ = -0.0961 [ -0.4618]
d_dipole_y/ = -0.0746 [ -0.3582]
d_dipole_y/ = -0.0348 [ -0.1673]
d_dipole_y/ = 0.0616 [ 0.2959]
d_dipole_y/ = -0.0026 [ -0.0126]
d_dipole_y/ = -0.0140 [ -0.0674]
d_dipole_y/ = -0.0402 [ -0.1933]
d_dipole_y/ = 0.0825 [ 0.3965]
d_dipole_y/ = -0.0263 [ -0.1263]
d_dipole_y/ = 0.0917 [ 0.4404]
d_dipole_y/ = 0.0021 [ 0.0101]
d_dipole_y/ = -0.0206 [ -0.0990]
d_dipole_y/ = 0.0161 [ 0.0775]
d_dipole_y/ = -0.0673 [ -0.3234]
d_dipole_y/ = 0.0642 [ 0.3083]
d_dipole_y/ = -0.1042 [ -0.5003]
d_dipole_y/ = 0.0047 [ 0.0227]
d_dipole_y/ = -0.0209 [ -0.1005]
d_dipole_y/ = 0.0573 [ 0.2754]
d_dipole_y/ = -0.0681 [ -0.3269]
d_dipole_y/ = -0.0321 [ -0.1540]
d_dipole_y/ = 0.0663 [ 0.3183]
d_dipole_y/ = 0.0054 [ 0.0259]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0141 [ -0.0676]
d_dipole_z/ = -0.0123 [ -0.0592]
d_dipole_z/ = 0.1013 [ 0.4864]
d_dipole_z/ = -0.1775 [ -0.8527]
d_dipole_z/ = -0.1486 [ -0.7136]
d_dipole_z/ = 0.5084 [ 2.4417]
d_dipole_z/ = 0.4004 [ 1.9231]
d_dipole_z/ = 0.1791 [ 0.8605]
d_dipole_z/ = -0.8427 [ -4.0475]
d_dipole_z/ = -0.2116 [ -1.0165]
d_dipole_z/ = -0.0134 [ -0.0646]
d_dipole_z/ = 1.5744 [ 7.5621]
d_dipole_z/ = -0.0392 [ -0.1882]
d_dipole_z/ = -0.0910 [ -0.4372]
d_dipole_z/ = -0.4922 [ -2.3639]
d_dipole_z/ = 0.0687 [ 0.3298]
d_dipole_z/ = -0.0546 [ -0.2622]
d_dipole_z/ = -0.2868 [ -1.3776]
d_dipole_z/ = 0.0354 [ 0.1699]
d_dipole_z/ = 0.1435 [ 0.6894]
d_dipole_z/ = -0.4479 [ -2.1511]
d_dipole_z/ = 0.0566 [ 0.2717]
d_dipole_z/ = 0.0928 [ 0.4457]
d_dipole_z/ = -0.0367 [ -0.1765]
d_dipole_z/ = -0.0145 [ -0.0698]
d_dipole_z/ = -0.0612 [ -0.2939]
d_dipole_z/ = -0.1049 [ -0.5039]
d_dipole_z/ = 0.0022 [ 0.0105]
d_dipole_z/ = -0.0252 [ -0.1211]
d_dipole_z/ = 0.0624 [ 0.2999]
d_dipole_z/ = 0.0099 [ 0.0475]
d_dipole_z/ = 0.0261 [ 0.1255]
d_dipole_z/ = 0.0156 [ 0.0749]
d_dipole_z/ = -0.0588 [ -0.2825]
d_dipole_z/ = -0.0589 [ -0.2831]
d_dipole_z/ = -0.1792 [ -0.8608]
d_dipole_z/ = 0.0156 [ 0.0750]
d_dipole_z/ = 0.0722 [ 0.3469]
d_dipole_z/ = -0.0800 [ -0.3843]
d_dipole_z/ = 0.0125 [ 0.0600]
d_dipole_z/ = -0.0423 [ -0.2029]
d_dipole_z/ = 0.0469 [ 0.2251]
d_dipole_z/ = 0.0284 [ 0.1365]
d_dipole_z/ = 0.0099 [ 0.0476]
d_dipole_z/ = 0.0917 [ 0.4403]
d_dipole_z/ = 0.0031 [ 0.0150]
d_dipole_z/ = 0.1265 [ 0.6075]
d_dipole_z/ = -0.0324 [ -0.1558]
d_dipole_z/ = 0.0356 [ 0.1711]
d_dipole_z/ = -0.0082 [ -0.0393]
d_dipole_z/ = 0.0614 [ 0.2948]
d_dipole_z/ = -0.0456 [ -0.2191]
d_dipole_z/ = -0.1005 [ -0.4825]
d_dipole_z/ = -0.0702 [ -0.3370]
d_dipole_z/ = 0.0095 [ 0.0455]
d_dipole_z/ = -0.0309 [ -0.1484]
d_dipole_z/ = 0.0715 [ 0.3434]
d_dipole_z/ = -0.0555 [ -0.2664]
d_dipole_z/ = -0.0324 [ -0.1555]
d_dipole_z/ = -0.0958 [ -0.4603]
d_dipole_z/ = 0.0318 [ 0.1528]
d_dipole_z/ = 0.0048 [ 0.0231]
d_dipole_z/ = 0.0669 [ 0.3214]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127349.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127349.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-127349.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 -5.7976005D+00 -1.0496626D+00 1.1495566D+00 1.2000000D+01
C 2 -2.9752818D+00 -1.3320698D+00 1.5724743D+00 1.2000000D+01
O 3 -1.6507990D+00 1.5511771D-01 -2.3534436D-01 1.5994910D+01
Si 4 1.4807940D+00 3.8555186D-01 -4.3816792D-01 2.7976930D+01
C 5 2.8259869D+00 1.6967877D+00 2.5795971D+00 1.2000000D+01
C 6 2.9186510D+00 -2.7995359D+00 -1.0887113D+00 1.2000000D+01
C 7 2.0445729D+00 2.5988067D+00 -3.1372357D+00 1.2000000D+01
H 8 -6.8463454D+00 -2.1775701D+00 2.5208819D+00 1.0078250D+00
H 9 -6.3108908D+00 -1.6779013D+00 -7.4330746D-01 1.0078250D+00
H 10 -6.3647949D+00 9.1971093D-01 1.3519538D+00 1.0078250D+00
H 11 -2.4304712D+00 -3.3208379D+00 1.3936217D+00 1.0078250D+00
H 12 -2.4845869D+00 -7.2477917D-01 3.4892845D+00 1.0078250D+00
H 13 2.5097360D+00 4.3368416D-01 4.1788831D+00 1.0078250D+00
H 14 1.9828906D+00 3.5218790D+00 3.0373052D+00 1.0078250D+00
H 15 4.8639170D+00 1.9708159D+00 2.4082767D+00 1.0078250D+00
H 16 2.5990176D+00 -4.1220634D+00 4.6110943D-01 1.0078250D+00
H 17 4.9595934D+00 -2.6375682D+00 -1.3456145D+00 1.0078250D+00
H 18 2.1335038D+00 -3.6319372D+00 -2.8038927D+00 1.0078250D+00
H 19 1.1663923D+00 4.4291554D+00 -2.7809971D+00 1.0078250D+00
H 20 1.2481323D+00 1.8464622D+00 -4.8830822D+00 1.0078250D+00
H 21 4.0609640D+00 2.9088956D+00 -3.4400408D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.96308D+01
2 7.31415D-01 4.77424D+01
3 -1.10437D+00 -8.80895D-02 4.77208D+01
4 -1.54374D+01 2.18127D+00 -2.92210D+00 3.93263D+01
5 1.48248D+00 -6.83685D+00 -3.78718D-02 -2.72331D+00 4.54544D+01
6 -2.11857D+00 -3.82300D-02 -6.93533D+00 3.08786D+00 4.23044D+00 4.37662D+01
7 -1.99435D+00 -2.21347D+00 2.68155D+00 -6.76704D+00 -2.52103D+00 3.06953D+00 2.41743D+01
8 -5.18924D-01 -2.28132D-02 4.06170D-01 -2.38965D+00 -7.90733D+00 4.06528D+00 5.69062D+00 9.71625D+00
9 5.79350D-01 3.64254D-01 -1.12328D-01 2.87909D+00 4.03988D+00 -9.49712D+00 -6.51056D+00 -6.48597D+00 1.22257D+01
10 1.58710D-03 3.11287D-02 -3.75813D-02 -1.60489D+00 -6.91916D-01 8.18199D-01 -1.04363D+01 -9.02779D-01 8.87307D-01 1.44899D+01
11 -2.89880D-02 -8.58631D-02 4.69501D-02 -6.54063D-01 -1.90156D-01 7.71840D-02 -4.69227D-01 -1.88152D+00 2.54355D-01 3.49778D-01
12 4.00938D-02 5.02101D-02 -1.06408D-01 7.64180D-01 7.04686D-02 -1.81544D-01 3.47241D-01 2.45807D-01 -1.96089D+00 -3.65092D-01
13 -4.30218D-02 -5.74449D-02 2.66652D-02 3.73815D-01 3.77852D-01 -4.93372D-01 -1.16382D+00 -6.96379D-01 -9.06735D-01 -2.89739D+00
14 -2.17203D-03 7.36693D-03 1.25947D-02 8.13733D-02 1.19295D-02 -8.05212D-02 -1.07233D-01 2.25481D-01 -1.25474D-01 -7.72216D-01
15 -6.86495D-03 1.50311D-04 8.81811D-03 -3.06632D-02 -1.67164D-03 3.15529D-02 1.78101D-01 2.70536D-02 3.96323D-01 -1.77710D+00
16 -4.45254D-02 -1.49407D-02 6.47882D-02 3.71864D-01 4.18130D-01 -4.69034D-01 -1.19242D+00 9.92454D-01 4.72520D-01 -3.00544D+00
17 1.34535D-02 1.28614D-02 8.07563D-04 1.36033D-02 2.56185D-02 -1.46975D-02 -1.87836D-01 3.92940D-01 4.38072D-03 2.01365D+00
18 -1.90465D-03 1.33742D-02 7.20019D-03 -7.57839D-02 -7.35539D-02 2.19807D-02 1.16297D-01 -1.29517D-01 2.62673D-01 4.16180D-01
19 -4.13094D-02 -7.12634D-02 8.72278D-02 1.44039D-01 2.47175D-01 -3.08174D-01 -9.16756D-01 -1.02082D+00 1.23329D+00 -2.11164D+00
20 -8.19824D-03 8.66572D-04 1.50201D-02 1.08294D-01 1.06631D-01 -9.91047D-02 -1.42212D-01 1.00807D-02 2.02656D-01 -5.96799D-01
21 3.98933D-03 1.15233D-02 -1.61095D-03 -1.22892D-01 -9.33925D-02 1.37745D-01 1.35677D-01 1.73343D-01 -3.36852D-02 7.38475D-01
22 -3.28431D+01 -2.01081D+01 2.44354D+01 -2.77585D+00 -5.37417D+00 6.61841D+00 -2.60287D+00 -1.40165D-01 9.92938D-02 2.89501D-01
23 -2.04659D+01 -3.59255D+01 2.72689D+01 3.41427D-01 -1.83641D-02 -8.41988D-01 1.10969D-01 3.82548D-01 -6.32948D-02 1.51045D-01
24 2.48849D+01 2.72854D+01 -4.66966D+01 -4.82729D-01 -9.88769D-01 5.09968D-01 -2.07543D-01 -7.16170D-02 4.12351D-01 -1.85254D-01
25 -1.76543D+01 -5.35553D+00 -1.58022D+01 -3.09352D+00 -3.12334D+00 -9.97251D+00 8.75481D-01 2.32327D-01 2.92302D-01 -5.49225D-02
26 -5.35176D+00 -2.12481D+01 -2.16453D+01 1.15449D-01 2.44054D-01 1.33862D+00 -3.93673D-02 -6.13080D-02 -5.30623D-02 -4.81839D-02
27 -1.65670D+01 -2.16112D+01 -7.73645D+01 -6.66217D-01 -2.67422D-01 -1.75052D+00 -4.44081D-02 -5.60331D-02 4.70412D-01 1.50991D-01
28 -1.86240D+01 1.83737D+01 2.01979D+00 -3.38706D+00 1.03221D+01 8.69938D-01 8.88933D-01 -3.26426D-01 -1.39718D-01 -5.99477D-02
29 1.91260D+01 -8.29078D+01 -7.64651D+00 5.60466D-01 -1.16989D+00 1.30903D-01 6.95547D-02 4.23740D-01 -1.66770D-01 -1.27129D-01
30 1.85916D+00 -7.72621D+00 -1.47248D+01 -3.62919D-01 1.90093D+00 -3.23168D-02 5.44634D-02 -1.60040D-01 -2.02774D-02 8.05167D-02
31 -3.24198D+00 9.51858D+00 1.30767D+00 -2.00622D+01 1.90065D+01 1.74114D+00 3.59457D-01 -5.55914D+00 9.69548D-01 4.75537D-01
32 8.15855D-01 -5.43165D-01 -4.19865D-01 1.88329D+01 -7.64370D+01 -9.21561D+00 -2.81327D+00 -5.48548D+00 3.26902D+00 1.22306D+00
33 -8.85000D-01 1.51060D+00 4.75980D-01 2.06558D+00 -1.00818D+01 -1.65262D+01 5.68677D-01 7.78965D+00 -7.36347D-01 -6.83362D-01
34 -2.97368D+00 -3.35814D+00 -9.10053D+00 -1.90639D+01 -5.19123D+00 -1.66330D+01 1.85098D-01 1.63130D-01 5.63001D+00 4.84257D-01
35 5.12944D-01 5.62992D-01 1.04080D+00 -5.41207D+00 -2.34570D+01 -2.21508D+01 -1.20391D-01 1.36533D+00 6.41478D+00 4.08542D-01
36 -1.01300D+00 -7.62171D-01 -9.29909D-01 -1.64356D+01 -2.12446D+01 -7.04942D+01 2.99125D+00 1.87334D+00 -7.37776D+00 -1.31849D+00
37 -1.85999D-02 9.94709D-03 6.68296D-02 -2.79212D-02 -3.08242D-02 -1.70914D-01 -4.76575D-02 -1.43634D-01 3.10350D-01 1.09754D-01
38 4.72511D-03 -6.86224D-03 -9.40187D-03 -1.66546D-01 -7.72597D-02 2.93296D-01 2.77417D-01 3.69578D-02 2.05595D-01 4.65151D-01
39 -2.43972D-02 -2.91867D-02 7.92150D-02 5.98257D-02 5.62483D-02 -3.27352D-01 -2.44260D-01 -2.81708D-01 3.66688D-01 1.10506D+00
40 -1.50744D-03 2.58984D-02 7.46405D-03 -3.92379D-02 -5.27550D-02 8.57564D-02 1.14419D-01 2.91071D-01 1.33505D-01 4.88625D-01
41 1.26993D-03 -3.86282D-02 -1.67883D-02 3.99283D-02 -2.60099D-02 -1.62538D-01 -2.85895D-01 2.56623D-01 1.02043D-01 8.59442D-01
42 2.52049D-03 -5.12200D-03 -1.62733D-02 -2.51105D-02 -8.35360D-02 8.03044D-02 9.94135D-03 5.13895D-01 1.89577D-01 1.95506D+00
43 1.53993D-03 -3.46567D-02 4.39412D-03 2.80295D-01 2.52984D-01 -3.47153D-01 -3.88964D-01 -3.63912D-01 -3.71156D-01 -1.72236D+00
44 3.44891D-03 -2.17436D-02 -3.05948D-02 1.12256D-01 1.38913D-01 -1.10958D-01 -4.45628D-01 -2.80560D-02 -3.90370D-01 -1.42606D+00
45 -4.81183D-02 -4.12751D-02 7.98269D-02 2.65210D-01 2.55817D-01 -5.19933D-01 -1.13297D+00 -6.49299D-01 -8.45852D-01 -3.28816D+00
46 -2.39081D-02 -6.49820D-02 2.40883D-03 -3.48537D-02 1.54895D-01 -3.13149D-03 -3.17378D-02 -2.78632D-01 2.00473D-01 1.50346D-01
47 1.63040D-02 6.68170D-02 -3.62010D-02 -1.63385D-02 -2.41843D-01 8.95663D-02 1.84413D-01 3.31837D-01 -3.31177D-01 -1.19829D+00
48 -1.40648D-02 -2.83579D-02 7.83071D-03 1.64929D-01 3.28353D-01 -1.56734D-01 -3.32380D-01 1.15659D-01 6.63871D-02 -2.26113D-01
49 -3.70977D-03 6.19315D-03 4.13669D-02 2.80499D-01 3.07785D-01 -3.23627D-01 -4.26699D-01 4.54334D-01 2.77117D-01 -1.80779D+00
50 4.95321D-02 6.53928D-02 -5.50799D-02 -2.59863D-01 -4.62081D-01 3.76289D-01 1.22230D+00 -9.76701D-01 -4.14114D-01 3.44010D+00
51 4.07176D-03 -4.35637D-02 -1.14360D-02 -4.39562D-02 3.15722D-02 7.43570D-02 2.09079D-01 -1.82303D-01 1.56320D-01 6.88483D-01
52 5.02194D-03 -1.54746D-02 -2.71791D-02 -4.32097D-02 -7.58437D-02 7.64734D-02 1.12164D-01 -1.97321D-01 -2.64418D-01 5.10154D-01
53 -1.89120D-03 -2.40204D-02 -2.84129D-03 2.27050D-02 3.20750D-02 -9.56552D-02 2.76053D-02 2.99604D-01 4.99084D-01 -1.97076D+00
54 -8.82346D-04 -2.12977D-02 -3.11355D-02 -3.95519D-02 -1.73111D-01 2.45806D-02 2.80382D-01 9.44388D-02 1.34757D-01 -4.14144D-01
55 -3.04707D-02 7.18784D-03 -6.18399D-03 -3.45840D-02 2.61650D-02 2.22702D-02 9.96247D-02 1.49950D-01 -1.05329D-01 -5.57756D-02
56 2.85254D-02 -3.26596D-02 1.57526D-02 -3.23123D-02 -1.05081D-02 9.29336D-02 -1.87682D-01 3.12113D-01 7.47668D-03 1.34672D+00
57 -1.54311D-03 -2.47797D-02 1.12252D-02 8.84035D-02 4.42478D-03 -9.79584D-02 -1.34056D-01 -3.89045D-01 1.79859D-01 -1.62732D+00
58 -2.45612D-02 1.43095D-02 -1.67583D-02 -2.92873D-02 -3.36971D-02 -3.00928D-02 8.95782D-02 5.75454D-02 -1.60875D-01 -8.95353D-02
59 -3.60065D-04 9.01352D-03 -3.43923D-02 -7.86697D-02 -7.62542D-02 1.54117D-02 1.79155D-01 1.10310D-01 -3.50993D-01 1.21978D+00
60 -5.10952D-02 3.05060D-03 -2.59582D-02 4.09824D-02 1.00954D-01 -2.72194D-02 1.49695D-01 6.50340D-02 3.63890D-01 -1.50248D+00
61 3.59168D-02 -1.98586D-02 1.96406D-02 2.59799D-01 1.18320D-01 -1.47580D-01 -1.57488D-01 -2.44422D-01 3.01002D-01 -8.53010D-01
62 -5.37871D-03 -6.70942D-02 6.26833D-02 1.68217D-02 2.16521D-01 -8.40996D-02 -5.35884D-01 -5.51466D-01 7.81573D-01 -2.48020D+00
63 5.14884D-03 5.11275D-02 -8.44477D-02 -1.60559D-02 -8.27637D-02 2.50589D-01 6.58153D-01 7.92157D-01 -8.61178D-01 3.01263D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.22240D+01
12 -4.89651D-01 1.24120D+01
13 -7.35705D-01 -1.57040D+00 4.03595D+01
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50 -1.57162D-01 5.03806D-01 1.25016D-02 2.98865D-02 7.90043D-02 -2.18991D-01 9.05064D-02 1.65208D-01 1.83764D-01 -6.11038D-02
51 -1.90575D-01 -1.60217D-01 -9.55099D-02 4.19452D-02 2.36591D-02 -1.32310D-02 9.72534D-02 -4.42202D-02 2.11236D-02 -1.32914D-01
52 -4.33243D-02 9.12966D-02 1.28662D-01 1.12020D-01 2.90158D-02 -8.64151D-02 -1.49208D-01 -1.62460D-01 -3.04989D-01 4.34400D-01
53 9.77883D-02 -1.47979D-02 -1.40384D-01 -6.56528D-02 -1.71572D-02 1.77121D-01 2.12160D-01 2.55817D-01 1.27798D-01 -6.45263D-01
54 -5.99279D-02 1.58326D-01 -1.86392D-01 5.30949D-02 2.23433D-01 1.36277D-01 6.22115D-03 1.25410D-01 2.59523D-01 -3.52177D-01
55 5.55876D-02 -9.36796D-02 -5.17382D-02 2.83365D-03 1.97162D-02 8.62663D-02 -1.77163D-02 -1.55873D-01 6.84817D-02 1.34075D-01
56 1.05742D-02 4.29648D-01 -9.49005D-02 2.13239D-02 -1.88178D-02 -2.23903D-01 -2.54904D-01 1.26600D-01 -4.44660D-01 1.23467D-01
57 -1.20224D-01 -8.15756D-02 8.79588D-02 3.81659D-03 5.65897D-03 -5.08511D-02 3.13888D-01 -7.64324D-02 2.15349D-01 -1.13820D-01
58 2.23215D-02 -8.48748D-02 9.63446D-04 7.34987D-02 6.31188D-02 3.17592D-02 3.24928D-01 -1.13785D-01 3.94553D-01 -4.94612D-02
59 -1.18114D-02 -7.18205D-02 1.34329D-02 1.30595D-01 7.45630D-02 1.71756D-02 2.84965D-01 4.28784D-01 1.19339D+00 -1.12016D-01
60 3.30217D-04 -2.41609D-01 2.86679D-02 -2.37136D-03 -1.53493D-02 4.65623D-01 -6.41729D-01 -7.91481D-01 -7.86126D-01 1.97291D-01
61 -1.06979D-01 1.36461D-01 8.55712D-02 -1.11975D-01 -1.07724D-01 -1.26984D-01 1.70864D-01 1.77500D-01 -2.79904D-01 -2.58652D-02
62 -8.74471D-02 -3.02106D-02 5.13117D-02 -1.09663D-01 -1.09649D-01 1.69796D-01 1.78484D-02 -1.46184D-01 -3.15301D-01 2.93144D-02
63 1.47494D-01 1.93537D-01 -1.47943D-01 1.21960D-01 5.15118D-02 -1.32249D-01 -1.94154D-01 7.58361D-02 3.12310D-01 7.22736D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 2.69974D+02
42 5.49074D+01 5.39412D+01
43 -1.62977D+00 5.63216D-01 3.23978D+02
44 4.91175D+00 -1.69474D+00 3.72003D+01 4.76190D+01
45 1.04634D+00 -2.27600D+00 -2.53482D+01 -5.06040D+00 4.08821D+01
46 2.36669D-02 -1.20150D-01 -1.31521D-02 -1.18742D-01 -5.30131D-03 4.92974D+01
47 5.63156D-01 2.45451D-01 1.63952D-01 1.41007D-01 1.71011D-01 3.13399D+01 1.57671D+02
48 -1.30750D-01 1.40579D-02 8.98608D-02 -4.27984D-02 2.56398D-02 -3.33999D+01 -1.40322D+02 2.06540D+02
49 -2.50912D-01 -2.68141D-01 4.96712D-01 2.20726D-01 2.64960D-01 -4.65014D+00 -4.58022D-01 1.03526D+00 3.24648D+02
50 -2.47285D-02 4.79913D-01 -2.27449D-01 -4.35804D-01 -7.17933D-01 -2.16393D+01 -2.56874D+00 2.16006D+00 2.42660D+01 4.02832D+01
51 2.20360D-02 1.25292D-01 -1.73081D-01 -4.19105D-01 -2.14400D-01 2.47943D+01 5.82549D-01 -3.65282D+00 -3.52215D+01 -3.82954D+00
52 5.90186D-01 6.24264D-01 1.73863D-01 1.37087D-01 5.28411D-02 9.52830D-01 3.49935D+00 4.35691D+00 -1.19855D+01 -1.33195D+01
53 -3.29582D-01 -1.36763D+00 4.48439D-02 2.08400D-01 3.85441D-01 9.15575D+00 8.97399D+00 1.77045D+01 -2.53701D-01 -2.38665D+00
54 1.44326D-01 -5.06558D-02 -1.70503D-01 -3.94002D-02 -2.96331D-02 -8.74448D+00 -1.03688D+01 -2.01047D+01 1.13476D+00 2.45757D+00
55 -2.23648D-02 -1.22212D-01 3.30846D-02 1.02406D-01 -7.52438D-03 3.32607D-01 -3.94364D-01 1.96343D-01 1.81330D-01 -1.89054D-01
56 4.59370D-01 5.65708D-01 -8.45438D-02 -2.94510D-02 -1.31886D-01 6.19819D-01 -6.82254D-01 -4.98770D-01 1.18883D-01 1.31166D-01
57 -1.64633D-01 -6.96296D-01 1.46230D-01 7.49706D-02 1.05766D-01 -4.32449D-01 1.38348D+00 3.14387D-01 6.69722D-02 -3.78336D-01
58 -1.31305D-01 -2.60149D-01 2.21057D-01 3.32856D-02 2.14018D-01 -2.75312D-02 -6.79330D-02 1.81507D-01 2.17414D-02 1.29882D-02
59 4.74535D-02 -2.15026D-02 -1.04255D-01 -1.69146D-01 -2.97587D-01 -2.49295D-01 1.04293D-01 -7.27347D-02 -1.21902D-01 8.49786D-02
60 5.54772D-02 3.04826D-01 -5.81483D-02 4.54777D-02 3.06431D-01 3.30684D-01 -4.50467D-01 2.93684D-01 1.26466D-01 -1.37587D-01
61 -2.89450D-02 -1.08500D-01 4.05872D-01 6.60569D-02 8.80405D-02 1.67434D-01 2.25914D-01 -2.15180D-01 3.87744D-01 -9.56259D-02
62 -6.49635D-03 -1.69982D-01 2.15590D-01 2.01835D-01 3.77351D-01 2.00627D-01 3.10883D-01 -3.25506D-02 3.13981D-01 -6.53160D-01
63 1.72302D-01 1.11196D-01 -3.33740D-01 -6.70125D-02 -7.59230D-01 -3.62995D-02 -3.80115D-01 -8.01426D-02 -2.78067D-01 5.25646D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 4.75882D+01
52 -2.73627D+01 8.42468D+01
53 -9.73469D-01 4.69736D+01 8.63878D+01
54 4.04100D+00 9.22722D+01 9.61122D+01 2.44164D+02
55 3.10734D-02 -6.57379D-02 2.91309D-01 8.76361D-02 9.57675D+01
56 -6.44785D-04 -1.62519D-01 2.94267D-01 1.03193D-03 -1.10887D+02 2.71139D+02
57 -6.50937D-02 1.38864D-01 -2.04253D-02 8.94975D-02 -2.03905D+01 4.72430D+01 4.90697D+01
58 -9.78161D-02 1.16600D-01 1.38737D-01 -2.03927D-02 5.15580D+00 3.87995D+00 1.28287D+01 8.63366D+01
59 3.98483D-02 1.11825D-01 -5.43836D-01 8.68463D-02 -1.19604D+01 -1.06808D+01 -2.46926D+01 4.01308D+01 8.02249D+01
60 -1.37477D-02 -1.80483D-01 7.54274D-01 3.15866D-01 -1.06588D+00 -1.15476D+00 -4.73959D+00 9.62035D+01 9.24822D+01 2.49313D+02
61 -3.72315D-02 -1.99501D-02 1.06921D-01 -3.53227D-03 -1.31272D+01 -2.08409D+00 2.07561D+00 -1.18764D+01 -1.86617D+00 1.74544D+00
62 1.08473D-01 -8.68926D-02 9.94783D-02 1.44910D-01 2.88743D+01 5.74463D+00 -4.29055D+00 -1.09765D+01 -3.28313D+00 3.02428D+00
63 8.07720D-02 -1.37163D-02 -2.03086D-01 4.17631D-03 4.75246D+00 1.52503D+00 -2.59997D+00 -2.77449D+01 -3.63994D+00 5.15085D+00
61 62 63
----- ----- ----- ----- -----
61 3.19977D+02
62 4.25299D+01 4.79061D+01
63 -4.15231D+01 -3.97897D+00 4.66882D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -47.18 19.56 34.74 47.58 48.94 55.39
1 0.05278 -0.01029 -0.07433 0.00574 0.02449 -0.00154
2 -0.02792 -0.00452 0.00688 0.07334 -0.13845 0.09832
3 0.02998 0.00650 -0.03632 -0.13861 -0.05984 0.07832
4 0.04685 -0.00950 -0.07883 -0.00395 0.02729 -0.00024
5 -0.03055 -0.04439 -0.05195 0.03110 -0.12830 -0.00091
6 0.06392 -0.02462 -0.04220 -0.10139 -0.07108 0.00398
7 0.06427 -0.00849 -0.05085 0.04498 0.01170 0.00265
8 -0.05162 -0.06644 -0.02068 0.04263 -0.02310 0.03873
9 0.05697 -0.04161 0.00631 -0.05907 0.00368 0.03855
10 0.06310 -0.00826 -0.04664 0.05115 0.00868 0.00393
11 -0.04568 -0.08546 -0.03117 0.00351 0.00608 -0.00771
12 0.05661 -0.05790 0.05823 -0.01435 -0.00792 0.00671
13 0.05881 0.01332 -0.09037 0.02352 0.01483 0.06639
14 -0.03102 -0.06563 -0.03858 -0.01567 -0.03817 -0.10925
15 0.05218 -0.07699 0.08131 0.00641 0.00831 0.02291
16 0.06851 -0.02537 -0.04480 0.02012 0.03284 -0.06061
17 -0.04535 -0.09810 -0.03338 -0.01424 0.03010 -0.01585
18 0.06528 -0.03645 0.07150 0.00310 -0.07210 -0.09484
19 0.06135 -0.00965 0.00709 0.11927 -0.02532 0.00976
20 -0.05249 -0.09861 -0.02780 -0.00024 0.06169 0.05761
21 0.05024 -0.06886 0.07218 -0.00355 0.03042 0.06140
22 0.03337 -0.01097 -0.09332 -0.02785 0.03566 -0.00367
23 -0.00962 0.01133 -0.01870 0.06438 -0.21716 0.07046
24 0.03010 0.01896 -0.07199 -0.17159 -0.11604 0.05380
25 0.07339 -0.04013 -0.08275 0.02539 0.03360 -0.06221
26 -0.04702 0.00111 0.07326 0.10978 -0.05329 0.19458
27 0.03075 0.01276 -0.05613 -0.15605 -0.09063 0.06281
28 0.05689 0.01988 -0.04285 0.02729 0.00253 0.06018
29 -0.02382 0.00379 0.00977 0.07719 -0.15451 0.10613
30 0.00137 0.01111 0.02378 -0.11586 0.03451 0.17570
31 0.04664 -0.03970 -0.11187 -0.02693 0.04965 -0.06065
32 -0.03298 -0.05233 -0.05583 0.02716 -0.11309 -0.00857
33 0.09124 -0.02788 -0.10187 -0.12452 -0.17023 -0.09374
34 0.03087 0.02025 -0.07312 -0.02490 0.01918 0.05899
35 -0.00814 -0.04885 -0.11994 -0.00529 -0.21834 -0.09758
36 0.06076 -0.03071 -0.02169 -0.08464 -0.04032 0.01951
37 0.06476 0.01693 -0.11678 -0.01951 0.02680 0.07070
38 -0.02755 -0.04725 -0.03998 -0.01144 -0.06703 -0.14641
39 0.05630 -0.06226 0.07496 0.00136 -0.01207 -0.00563
40 0.05061 0.02561 -0.09439 0.04232 0.00727 0.10170
41 -0.03302 -0.05665 -0.03781 -0.00359 -0.05022 -0.10796
42 0.04636 -0.09070 0.07156 -0.00668 0.04216 0.08284
43 0.05760 0.01360 -0.08715 0.03018 0.01285 0.06816
44 -0.02222 -0.07755 -0.04186 -0.04479 -0.02534 -0.13652
45 0.05022 -0.09120 0.11274 0.03803 0.00498 -0.00011
46 0.06247 -0.02607 -0.07944 -0.01441 0.05751 -0.07209
47 -0.04320 -0.08144 -0.03984 -0.00947 0.00097 -0.05223
48 0.06610 -0.02215 0.05874 0.00014 -0.09188 -0.12839
49 0.06965 -0.02549 -0.03923 0.02519 0.02920 -0.06013
50 -0.04568 -0.10902 -0.03901 -0.03845 0.05476 -0.04663
51 0.07260 -0.04521 0.11204 0.02765 -0.08439 -0.10877
52 0.07456 -0.03553 -0.01421 0.03099 0.02923 -0.09153
53 -0.04770 -0.11138 -0.02261 -0.00565 0.05078 0.04591
54 0.06351 -0.02541 0.05222 -0.00609 -0.08046 -0.11060
55 0.06370 -0.00373 0.00797 0.13308 -0.04788 0.05161
56 -0.05066 -0.09552 -0.02496 0.00910 0.04397 0.06510
57 0.04641 -0.06977 0.05974 -0.01650 0.06591 0.12611
58 0.05903 -0.01716 0.03499 0.14018 -0.01980 -0.02929
59 -0.05621 -0.09987 -0.02173 0.00897 0.08365 0.12383
60 0.05292 -0.06477 0.05679 -0.01717 0.01849 0.05067
61 0.06140 -0.00973 0.01359 0.12770 -0.03003 0.01182
62 -0.05530 -0.10483 -0.03457 -0.02171 0.09367 0.02616
63 0.04750 -0.07561 0.10818 0.03026 0.03184 0.04270
7 8 9 10 11 12
Frequency 60.70 75.88 116.05 136.90 156.61 165.21
1 0.01526 0.00503 -0.05298 -0.00323 -0.00119 -0.00097
2 0.09965 -0.00768 0.07615 0.00861 0.00371 -0.00285
3 0.09075 0.01168 -0.09478 0.00032 0.00118 0.00310
4 0.01997 0.00753 -0.07515 -0.00469 -0.00185 -0.00140
5 -0.07384 -0.06228 -0.00402 0.00924 -0.00436 -0.00526
6 -0.05501 -0.04024 0.01575 0.01101 0.00015 0.00598
7 0.01581 -0.00008 0.01695 0.00117 0.00090 0.00200
8 -0.05754 0.08384 -0.04120 -0.00560 -0.01103 -0.00810
9 -0.04542 0.07443 0.05791 0.00345 -0.00291 0.00629
10 0.01326 0.00078 0.00772 0.00071 0.00005 0.00096
11 0.00836 0.02307 -0.01350 -0.00421 0.00382 0.00122
12 -0.01046 0.01757 0.01941 -0.00006 0.00427 -0.00396
13 -0.05271 0.08028 0.07814 -0.00093 -0.02792 0.01858
14 0.05300 0.07142 0.01124 -0.02093 -0.00999 0.00783
15 0.00003 -0.03935 -0.02264 0.00761 0.02222 -0.01434
16 0.09479 -0.07098 0.06834 0.00860 0.03368 0.00703
17 0.03878 -0.02061 0.01914 0.00315 0.02291 0.00298
18 0.02185 0.07204 -0.00906 -0.01776 -0.01538 0.00221
19 -0.00602 -0.00615 -0.12187 -0.00695 -0.00526 -0.02305
20 0.00906 -0.05050 0.00021 0.00847 -0.01334 0.00908
21 -0.01407 -0.04409 0.00245 0.00792 -0.01039 -0.00201
22 0.01884 0.01153 -0.14384 -0.00836 -0.00399 -0.00307
23 0.08140 -0.12376 0.11128 0.02666 0.01104 -0.00111
24 0.07848 -0.07882 -0.13546 0.01113 0.00502 0.00305
25 -0.10626 -0.01653 0.00689 -0.00021 -0.00520 0.00019
26 0.23019 0.16392 0.08874 -0.01265 0.00067 -0.00417
27 0.08024 -0.03950 -0.11529 0.00662 0.00334 0.00320
28 0.13001 0.01837 0.00023 -0.00025 0.00606 0.00037
29 0.11893 -0.02246 0.09459 0.01199 0.00629 -0.00232
30 0.22446 0.19277 -0.12370 -0.02401 -0.00342 0.00130
31 -0.09252 -0.00689 -0.11961 -0.00511 -0.00634 -0.00466
32 -0.09279 -0.04984 -0.01857 0.00717 -0.00592 -0.00605
33 -0.18212 -0.21712 0.03913 0.02993 0.00282 0.00845
34 0.13923 0.02968 -0.12636 -0.01093 -0.00042 -0.00347
35 -0.19769 -0.23071 -0.01135 0.02542 -0.00307 -0.00432
36 -0.04604 0.00801 0.03134 0.00729 -0.00091 0.00596
37 -0.03143 0.04516 0.16090 -0.25497 -0.36306 -0.25451
38 0.04973 0.13565 0.00364 0.09206 0.13200 0.15865
39 0.00151 0.00482 -0.01182 0.04709 0.06866 0.05117
40 -0.10682 0.15168 0.06229 0.20480 0.21876 0.25678
41 0.03129 0.11764 -0.00419 0.10642 0.14760 0.15904
42 -0.01330 -0.09240 0.00904 -0.12122 -0.15237 -0.17852
43 -0.05868 0.08936 0.06710 0.04405 0.03003 0.06817
44 0.10853 -0.01089 0.04856 -0.29074 -0.34347 -0.30008
45 0.01748 -0.06547 -0.09888 0.11388 0.18065 0.08315
46 0.10006 -0.03691 0.12124 0.20324 0.25040 -0.39445
47 0.03826 0.03402 0.00818 0.05228 0.06495 -0.12467
48 0.02283 0.12533 -0.00688 0.06395 0.06470 -0.18880
49 0.09507 -0.07732 0.06145 -0.02225 -0.00026 0.07097
50 0.08243 -0.05790 0.07210 0.04565 0.09336 -0.06616
51 0.05122 -0.00086 -0.03299 -0.23721 -0.24168 0.46882
52 0.13841 -0.13872 0.06951 -0.14836 -0.11662 0.34476
53 0.01440 -0.06536 0.00193 -0.07678 -0.06532 0.19175
54 0.01362 0.12474 -0.00104 0.09283 0.09581 -0.24358
55 -0.05548 -0.00826 -0.14945 -0.38396 0.29633 -0.05002
56 -0.01084 -0.04207 -0.02050 -0.14001 0.10718 -0.00497
57 -0.03387 -0.09211 0.04084 -0.15923 0.11137 0.00404
58 0.03430 -0.00870 -0.17836 0.37621 -0.31841 -0.01239
59 -0.01879 -0.09895 -0.01335 -0.17337 0.11595 0.00171
60 -0.02051 -0.02193 0.03407 -0.08891 0.07637 -0.00350
61 -0.00981 -0.00724 -0.14135 -0.01909 0.00300 -0.02778
62 0.05705 -0.05493 0.04555 0.36008 -0.29798 0.04068
63 0.00978 -0.05570 -0.07898 0.28692 -0.24696 -0.00120
13 14 15 16 17 18
Frequency 195.68 204.82 223.72 255.72 295.23 305.03
1 -0.00506 -0.03581 -0.06734 -0.00043 0.00158 -0.01609
2 -0.00065 0.00064 -0.03441 -0.00287 0.00377 -0.02735
3 0.00191 -0.00276 0.04104 -0.00129 -0.00334 0.03318
4 -0.00501 -0.04293 -0.05357 -0.00157 -0.00162 0.00946
5 -0.01725 -0.02913 0.00407 0.05807 0.00351 0.06475
6 -0.00798 0.03984 -0.00435 0.04576 0.01719 -0.07607
7 -0.00066 -0.00504 -0.05713 -0.00186 0.00482 -0.01820
8 -0.06457 -0.03353 0.01210 0.01934 -0.12837 0.05850
9 -0.04466 0.06026 -0.01563 0.01373 -0.08684 -0.10019
10 -0.00182 -0.01020 -0.04975 -0.00052 -0.00231 0.01235
11 -0.01842 -0.01236 0.01052 -0.03694 0.05424 -0.04150
12 -0.01149 0.01940 -0.01172 -0.02974 0.03291 0.06368
13 0.04102 -0.01685 0.08399 -0.03959 0.05797 0.04172
14 0.07123 0.10294 -0.05448 -0.00073 0.00163 0.04408
15 -0.07059 -0.02882 -0.04320 -0.03490 0.04158 0.02245
16 -0.04550 -0.00422 0.08290 0.04239 -0.06757 0.02914
17 -0.05159 0.02084 0.05893 -0.03198 0.04508 -0.01865
18 0.05142 -0.12425 0.04557 0.00884 0.00076 -0.04063
19 0.01544 0.10126 0.07677 -0.00030 0.00588 -0.04659
20 0.10780 -0.03982 -0.00291 0.02877 -0.01636 -0.05619
21 0.09503 0.01908 0.00226 0.02432 -0.02555 0.06127
22 -0.00792 -0.06871 -0.01388 0.00866 -0.00825 0.10606
23 0.07955 -0.00008 -0.04818 -0.39310 -0.17387 -0.08976
24 0.06569 -0.02857 0.07094 -0.31511 -0.15694 0.07604
25 -0.03273 -0.01015 -0.10220 0.14203 0.06931 -0.08678
26 -0.08373 0.02042 -0.05439 0.39583 0.19960 -0.03705
27 0.03700 -0.01624 0.05714 -0.17216 -0.08672 0.05543
28 0.02521 -0.01977 -0.10067 -0.15076 -0.05207 -0.10064
29 0.01718 0.00460 -0.04483 -0.08967 -0.03243 -0.05700
30 -0.08649 0.00307 0.04843 0.42234 0.19723 0.08544
31 -0.02164 -0.05788 -0.03830 0.02570 -0.01995 0.03716
32 -0.02540 -0.03307 0.00941 0.06035 -0.01233 0.07096
33 0.03110 0.04053 -0.00884 0.10080 0.13775 -0.06845
34 0.00858 -0.06351 -0.03919 -0.02849 0.00796 0.03975
35 0.01899 -0.03868 0.01004 0.11184 0.11707 0.08356
36 -0.02313 0.04796 -0.01068 0.03538 -0.02150 -0.08907
37 0.05564 0.01008 0.15511 -0.05982 0.09215 0.11391
38 0.18161 0.19116 -0.08193 0.02987 -0.03752 0.13820
39 0.01798 0.04504 -0.05058 -0.01496 0.01731 0.10876
40 0.09331 -0.06190 0.18949 -0.07466 0.14783 0.05091
41 0.12070 0.11028 -0.03225 -0.00245 0.01941 0.06926
42 -0.16932 -0.13730 0.05774 -0.09004 0.13113 -0.06098
43 0.04281 -0.02480 0.08379 -0.03998 0.06111 0.03337
44 0.02390 0.14697 -0.12919 0.02384 -0.06671 0.05184
45 -0.13797 -0.04811 -0.18034 0.00463 -0.04390 -0.07598
46 -0.03648 0.02793 0.15287 0.06447 -0.11667 0.10014
47 0.03408 -0.09445 0.07206 -0.00647 0.03749 -0.12669
48 0.12738 -0.21737 0.07123 0.03531 -0.01516 -0.12032
49 -0.04952 -0.01081 0.07822 0.04122 -0.06512 0.01892
50 -0.11612 0.04999 0.20654 0.01769 -0.07217 0.05164
51 -0.01319 -0.15709 0.09059 0.02662 -0.04264 -0.08294
52 -0.12119 -0.03251 0.18973 0.08228 -0.16025 0.01321
53 -0.11823 0.14419 -0.04033 -0.08801 0.11420 0.07689
54 0.11865 -0.17240 0.04598 0.01843 0.00848 -0.08003
55 0.05633 0.15658 0.13937 -0.00387 0.01889 -0.10175
56 0.09696 -0.00055 0.03574 0.01098 0.01019 -0.08556
57 0.25867 -0.04843 -0.04390 0.11005 -0.13404 0.07851
58 -0.00835 0.17344 0.13879 0.00332 0.00652 -0.09917
59 0.27614 -0.03095 0.02771 0.11017 -0.11189 -0.09621
60 0.03485 -0.01743 -0.03880 -0.01175 0.01465 0.10171
61 0.02026 0.13040 0.10601 -0.00055 0.00938 -0.07105
62 0.09933 -0.11828 -0.08733 0.04915 -0.05215 0.01017
63 0.11697 0.12170 0.10388 0.04356 -0.03997 -0.02424
19 20 21 22 23 24
Frequency 378.86 602.32 680.80 690.89 692.11 731.57
1 -0.13242 0.00980 -0.00001 -0.00018 -0.00305 -0.02574
2 -0.04542 0.00026 0.00012 -0.00012 -0.00141 -0.01486
3 0.05299 -0.00012 0.00008 0.00005 0.00149 0.01783
4 -0.08643 -0.00555 -0.00004 -0.00018 -0.00306 -0.02097
5 0.02238 -0.02734 0.00183 0.00064 -0.00893 -0.06671
6 -0.02779 0.03354 0.00114 0.00105 0.01064 0.08213
7 0.04809 -0.07021 0.00084 0.00024 -0.00117 -0.11566
8 -0.01419 0.01600 0.00743 -0.00001 -0.00017 0.04385
9 0.01967 -0.02148 0.00689 0.00017 -0.00045 -0.05726
10 0.08459 -0.02992 -0.00112 0.00070 0.01587 0.06540
11 0.01802 0.00005 0.06286 -0.00279 -0.04857 0.01781
12 -0.02083 -0.00086 0.05348 0.00256 0.05716 -0.01951
13 0.00786 0.04473 -0.08648 0.00352 -0.03975 0.01632
14 0.01099 0.05248 -0.02712 -0.06410 -0.05389 -0.00467
15 0.02882 0.12208 -0.09291 0.02665 -0.03009 -0.02551
16 0.00871 0.04847 0.08528 -0.00680 -0.04604 0.01699
17 -0.03086 -0.12885 -0.09280 0.01607 0.04236 0.02565
18 -0.00490 -0.02602 -0.00450 -0.06295 0.05281 -0.00117
19 0.01293 0.01398 0.00132 0.00131 0.06883 0.04288
20 0.03841 0.07537 0.03050 0.05086 0.07869 -0.03681
21 -0.04724 -0.09274 0.02021 0.03232 -0.10076 0.04705
22 0.01905 -0.07887 0.00132 -0.00050 -0.02340 -0.26516
23 -0.10216 0.03265 -0.00118 -0.00174 0.00624 0.07236
24 0.12528 -0.04286 0.00001 -0.00150 -0.00786 -0.09663
25 -0.23167 0.06827 0.00345 0.00392 0.00874 0.12576
26 -0.08596 0.02580 -0.00372 -0.00187 0.00498 0.05654
27 0.09326 -0.02452 0.00060 -0.00049 -0.00372 -0.04746
28 -0.23437 0.06893 -0.00517 -0.00372 0.01088 0.12579
29 -0.07947 0.02023 -0.00087 -0.00093 0.00310 0.03755
30 0.09944 -0.02821 -0.00299 -0.00197 -0.00390 -0.06274
31 -0.11143 0.02324 -0.00024 -0.00537 0.00041 0.03427
32 0.01413 -0.01602 0.00376 -0.00071 -0.00827 -0.04467
33 -0.00989 0.01516 -0.01246 0.00002 0.01063 0.04783
34 -0.11209 0.02263 -0.00085 0.00499 -0.00187 0.03364
35 0.00877 -0.01083 -0.01148 -0.00067 -0.00655 -0.03698
36 -0.01721 0.01920 0.00634 0.00014 0.00983 0.05482
37 -0.06702 0.08137 0.03026 0.10977 0.07742 -0.06057
38 -0.03026 0.06917 -0.08016 0.24882 0.08203 -0.02781
39 -0.01721 0.14310 -0.11634 0.28410 0.09433 -0.05891
40 -0.05889 0.08243 0.08306 -0.10887 -0.02005 -0.05806
41 -0.01806 0.06692 0.01574 -0.01572 -0.01084 -0.03276
42 0.02334 0.13749 0.02455 -0.34211 -0.16797 -0.04862
43 0.01164 0.04441 -0.08356 -0.02882 -0.05571 0.01848
44 0.05158 0.03634 -0.16926 0.11349 -0.02737 0.03551
45 0.15278 0.07483 -0.32448 -0.08505 -0.20312 0.08532
46 -0.06792 0.08632 -0.02230 -0.11244 0.09698 -0.06490
47 0.02039 -0.15316 -0.13630 0.31020 -0.13379 0.06482
48 0.02440 -0.03804 -0.05956 0.17621 -0.07560 0.01562
49 0.01585 0.04673 0.08977 0.02086 -0.06786 0.02261
50 -0.15823 -0.08084 -0.33559 -0.04016 0.22859 -0.09659
51 -0.01892 -0.02254 -0.09721 0.12662 -0.02154 -0.01789
52 -0.05743 0.08344 -0.08156 0.11209 -0.02778 -0.06110
53 -0.02128 -0.14375 0.02969 -0.31651 0.19575 0.05026
54 0.02048 -0.03566 0.00629 0.05259 -0.03000 0.02224
55 -0.01974 0.02682 0.01277 0.01999 -0.07737 -0.11171
56 0.01768 0.08473 0.06850 0.12232 -0.00045 -0.12622
57 -0.02091 -0.10352 -0.16112 -0.32989 -0.02223 0.13191
58 -0.02333 0.02603 -0.01582 -0.02235 -0.07731 -0.11209
59 0.02138 0.08700 -0.14255 -0.29301 0.05670 -0.10778
60 -0.02342 -0.10423 0.09966 0.18263 -0.03007 0.14675
61 -0.00261 0.01772 0.00138 0.00259 -0.00086 -0.01992
62 0.08217 0.06681 -0.03851 -0.08832 0.27924 0.12662
63 -0.10374 -0.08244 -0.04900 -0.10068 -0.33149 -0.15544
25 26 27 28 29 30
Frequency 763.88 780.60 821.12 868.00 869.43 883.66
1 0.00016 0.00584 -0.00063 -0.00009 -0.01869 -0.05126
2 -0.00106 -0.00353 0.03429 -0.00079 -0.00016 -0.01508
3 -0.00055 0.00489 0.02740 -0.00056 0.00010 0.01745
4 -0.00005 -0.00229 -0.00105 -0.00022 0.00604 0.01995
5 -0.00754 -0.00314 0.05107 0.00050 -0.00687 -0.02119
6 -0.00577 0.00474 0.04129 0.00063 0.00930 0.02722
7 -0.00113 -0.04021 0.00055 0.00005 0.01778 0.00051
8 -0.01955 0.02056 -0.01938 0.00886 -0.00350 0.02120
9 -0.01722 -0.02547 -0.01536 0.00737 0.00444 -0.02643
10 -0.00066 0.01797 -0.00041 0.00106 -0.00471 0.08049
11 0.04702 -0.03773 0.00320 -0.06222 0.05531 -0.00011
12 0.03947 0.04451 0.00309 -0.05205 -0.06677 0.00191
13 0.05830 0.04356 0.00641 0.00536 0.00932 -0.06873
14 -0.01258 -0.03324 0.00099 0.05801 -0.07707 0.00995
15 -0.07735 -0.03511 -0.00655 0.00532 0.04735 0.01204
16 -0.05262 0.04586 -0.00652 -0.00629 0.00892 -0.06865
17 -0.07818 0.04510 -0.00633 0.01595 -0.03114 -0.01547
18 0.00372 0.02699 0.00096 0.05682 0.08465 -0.00806
19 -0.00251 -0.07414 0.00079 -0.00166 -0.02184 -0.07596
20 0.02331 0.03989 0.00229 0.08324 -0.02530 0.00299
21 0.01754 -0.05188 0.00160 0.06881 0.02900 -0.00541
22 -0.00167 -0.03861 0.00328 -0.00013 -0.03740 -0.21766
23 0.01240 0.01196 -0.13962 0.00095 0.00547 0.04517
24 0.00908 -0.01752 -0.11274 0.00081 -0.00952 -0.06257
25 -0.03327 0.03890 0.40782 -0.00418 -0.01012 0.04276
26 0.02121 0.01015 -0.21479 0.00174 0.00295 0.04078
27 0.00152 -0.00862 -0.00529 -0.00032 -0.00347 -0.02796
28 0.03557 0.03319 -0.40225 0.00399 -0.01516 0.04153
29 0.00744 0.00629 -0.06062 0.00001 0.00164 0.01938
30 0.01997 -0.01417 -0.21739 0.00200 -0.00645 -0.04568
31 0.03521 0.00945 -0.33495 -0.00060 0.01258 0.05000
32 -0.00221 0.00106 -0.01108 -0.00033 -0.00291 -0.01214
33 0.04581 -0.00516 -0.32931 0.00100 0.00375 0.01552
34 -0.03490 0.01429 0.34162 0.00035 0.01675 0.05106
35 0.04367 -0.00060 -0.31625 0.00089 -0.00711 -0.01324
36 -0.01268 -0.00044 0.06554 -0.00056 0.00494 0.01700
37 -0.23245 -0.10733 -0.02235 -0.02651 0.11931 0.12115
38 -0.09609 0.01029 -0.01144 -0.10316 0.22807 -0.01512
39 -0.19663 -0.02948 -0.02141 -0.11801 0.29707 0.02456
40 -0.21492 -0.17098 -0.01757 0.08547 -0.07474 0.14671
41 -0.11679 -0.08873 -0.00993 0.03610 -0.01930 0.07732
42 -0.14646 -0.19519 -0.00626 0.22305 -0.29213 0.10606
43 0.06049 0.03662 0.00775 0.02877 -0.02313 -0.06373
44 0.13356 0.10746 0.00898 -0.04992 0.11939 -0.13658
45 0.33021 0.19614 0.03699 0.07813 -0.06344 -0.26728
46 0.23267 -0.12074 0.02240 0.03314 0.13077 0.12354
47 -0.20445 0.03040 -0.01945 -0.14035 -0.33325 -0.02033
48 -0.04945 -0.01887 -0.00480 -0.07907 -0.16133 0.02192
49 -0.06642 0.04723 -0.00858 -0.02881 -0.02041 -0.07297
50 0.33362 -0.23443 0.03835 0.06564 0.03260 0.29065
51 0.05940 -0.07041 0.00302 -0.06797 -0.13080 0.07845
52 0.21016 -0.19045 0.01980 -0.09212 -0.08067 0.15010
53 -0.15017 0.21747 -0.01220 0.22801 0.28645 -0.11418
54 -0.07716 0.04771 -0.00789 -0.01162 -0.04054 -0.05164
55 0.01381 0.17444 -0.00099 0.02013 0.00520 0.13128
56 0.05554 0.18027 0.00329 0.16874 -0.01693 0.11154
57 -0.11658 -0.18078 -0.00865 -0.39039 0.03841 -0.08496
58 -0.00349 0.17535 -0.00140 -0.01924 0.00592 0.13280
59 -0.09623 0.14695 -0.00883 -0.35060 -0.02738 0.06071
60 0.06796 -0.20745 0.00706 0.24889 0.02036 -0.11887
61 0.00159 0.02759 -0.00003 0.00377 -0.00241 0.00822
62 -0.03023 -0.21933 0.00053 -0.12846 -0.08473 -0.21106
63 -0.01219 0.26828 -0.00512 -0.11079 0.10693 0.25697
31 32 33 34 35 36
Frequency 959.92 1097.80 1128.84 1180.25 1293.95 1294.51
1 -0.13431 -0.07047 -0.02367 -0.00202 0.00002 0.00038
2 -0.02251 0.03859 0.06940 0.07337 0.00940 -0.00249
3 0.02423 -0.05021 -0.08695 0.05870 0.00728 -0.00322
4 0.09786 0.16216 0.03201 0.00332 -0.00057 -0.00112
5 -0.01647 0.03846 -0.09944 -0.10961 -0.00254 0.00123
6 0.02325 -0.04269 0.12461 -0.08838 -0.00224 0.00006
7 0.10780 -0.11878 0.03159 -0.00090 -0.00114 -0.00382
8 0.02413 -0.06100 0.05396 0.03271 -0.00274 0.00018
9 -0.02729 0.07198 -0.06609 0.02630 -0.00182 0.00162
10 -0.05943 0.02567 -0.00737 0.00001 0.00135 0.00339
11 -0.01050 0.00147 -0.00333 0.00030 -0.00951 -0.00376
12 0.01142 -0.00124 0.00393 0.00028 -0.00381 0.00959
13 0.01607 0.00454 -0.00336 -0.00089 0.02471 -0.03697
14 0.00492 0.00021 0.00179 -0.00012 0.02714 -0.03392
15 -0.00734 0.00150 -0.00266 -0.00003 0.05478 -0.08236
16 0.01621 0.00451 -0.00349 0.00096 -0.04498 -0.01695
17 0.00656 -0.00122 0.00211 -0.00012 0.09876 0.03654
18 -0.00606 0.00032 -0.00227 -0.00017 0.02165 0.00427
19 0.01316 0.00723 -0.00773 0.00005 0.00329 0.01156
20 0.00236 0.00122 -0.00086 -0.00082 0.01846 0.05045
21 -0.00246 -0.00115 0.00084 -0.00047 -0.01672 -0.06295
22 -0.41554 0.06098 0.33778 0.00312 0.00107 0.00204
23 0.08184 -0.01000 -0.07072 -0.14702 -0.01171 0.00346
24 -0.11164 0.01501 0.09656 -0.11852 -0.00932 0.00296
25 -0.00095 -0.21147 -0.29337 0.27557 0.03086 -0.01295
26 0.07424 -0.01033 -0.12285 -0.13621 -0.01334 0.00373
27 -0.04630 0.00261 0.05609 0.04383 0.00620 -0.00171
28 0.00104 -0.20981 -0.29397 -0.27547 -0.03165 0.00830
29 0.02965 -0.00567 -0.03616 0.00683 0.00245 -0.00108
30 -0.08179 0.00727 0.12650 -0.14826 -0.01499 0.00552
31 0.20418 0.16389 -0.01746 -0.03668 0.08821 -0.01592
32 0.02607 0.01999 -0.10611 -0.17029 0.02676 -0.00382
33 -0.02733 -0.00523 0.11634 0.40826 -0.03132 0.00638
34 0.20151 0.16327 -0.01905 0.03391 -0.07988 0.04237
35 0.02574 0.00237 -0.09302 0.36265 -0.02442 0.01319
36 -0.02566 -0.01511 0.12929 -0.25117 0.02728 -0.01605
37 -0.03941 -0.00584 0.00439 0.00007 -0.12282 0.18606
38 -0.00926 -0.00484 -0.00343 0.00114 -0.16704 0.24638
39 -0.02515 -0.00670 -0.00326 0.00090 -0.13976 0.20161
40 -0.02954 -0.00530 0.00183 0.00135 -0.15451 0.22278
41 -0.01772 -0.00288 0.00131 0.00036 -0.00467 0.00403
42 0.00860 -0.00983 0.00887 0.00189 -0.19083 0.30139
43 0.01801 0.00348 -0.00108 -0.00126 0.00806 -0.00809
44 0.02262 0.00179 -0.00833 0.00004 -0.09790 0.12460
45 0.08109 -0.00110 0.00263 -0.00401 -0.23925 0.36071
46 -0.04025 -0.00617 0.00435 0.00042 0.21889 0.08556
47 0.02570 0.00679 0.00391 0.00135 -0.27949 -0.10010
48 0.00322 0.00268 0.00286 0.00124 -0.22560 -0.08254
49 0.02018 0.00352 -0.00142 0.00139 0.00053 0.00199
50 -0.08360 0.00004 -0.00051 -0.00301 -0.43027 -0.15986
51 -0.00607 -0.00191 0.00857 0.00134 -0.06951 -0.01449
52 -0.02996 -0.00521 0.00265 -0.00226 0.26449 0.09523
53 -0.00618 0.00976 -0.00856 0.00254 -0.32431 -0.12878
54 0.01874 0.00082 0.00010 -0.00001 0.06774 0.02733
55 -0.02309 -0.00230 0.00905 0.00273 -0.03860 -0.10375
56 -0.01237 -0.00528 0.00938 0.00052 -0.02479 -0.08108
57 -0.00140 0.00448 -0.00832 0.00013 0.07875 0.27037
58 -0.02310 -0.00264 0.00875 -0.00246 -0.02229 -0.10218
59 0.00341 -0.00400 0.00622 0.00124 -0.08048 -0.25118
60 0.01060 0.00640 -0.01024 -0.00007 0.04026 0.13089
61 -0.00305 0.00246 -0.00241 -0.00015 0.02558 0.08329
62 0.04387 0.01264 -0.01222 0.00281 -0.06844 -0.18442
63 -0.05357 -0.01526 0.01459 0.00200 0.06142 0.23605
37 38 39 40 41 42
Frequency 1301.73 1316.37 1405.19 1423.51 1458.83 1464.17
1 0.00047 -0.00092 0.08813 0.09976 0.00043 -0.00244
2 -0.00056 0.06022 -0.02490 0.01085 -0.00154 -0.00051
3 0.00003 0.04852 0.03305 -0.01096 -0.00104 0.00102
4 -0.00145 -0.00008 0.07079 -0.10045 0.00013 0.00621
5 0.00107 -0.01691 0.01772 -0.01511 0.00008 0.00029
6 -0.00112 -0.01392 -0.01993 0.01578 -0.00005 -0.00013
7 -0.00543 0.00036 -0.00118 0.00154 0.00000 -0.00085
8 -0.00120 -0.02106 0.01068 -0.01130 0.00071 0.00036
9 0.00153 -0.01679 -0.01334 0.01414 0.00056 -0.00079
10 0.00554 0.00006 -0.00432 0.00474 0.00000 0.00003
11 0.00259 -0.00061 -0.00020 0.00049 0.00056 -0.00048
12 -0.00284 -0.00049 0.00010 -0.00043 0.00029 0.00071
13 -0.02310 -0.00549 0.00259 -0.00374 0.00240 -0.03176
14 -0.02191 -0.00669 -0.00149 0.00326 -0.03222 0.00732
15 -0.04648 -0.01102 -0.00050 0.00040 0.01311 0.01267
16 -0.02396 0.00552 0.00217 -0.00323 -0.00078 -0.01351
17 0.04760 -0.01118 0.00065 -0.00095 0.00715 -0.00421
18 0.01125 -0.00410 0.00168 -0.00312 -0.03494 -0.00899
19 -0.01659 -0.00004 0.00197 -0.00150 -0.00122 0.04777
20 -0.06312 0.00044 0.00049 -0.00091 0.02990 -0.00614
21 0.07659 0.00036 -0.00081 0.00100 0.02438 0.00453
22 0.00152 0.00205 -0.38423 -0.25686 -0.00106 0.00308
23 -0.00023 -0.08311 0.13934 0.13151 0.00624 -0.00358
24 0.00117 -0.06708 -0.18294 -0.16942 0.00414 0.00226
25 0.00099 0.19501 -0.32454 -0.32441 -0.00220 0.00793
26 0.00129 -0.08947 0.11902 -0.04059 0.00467 0.00085
27 -0.00088 0.04344 0.08420 0.11594 -0.00230 -0.00228
28 0.00318 -0.19386 -0.31923 -0.32286 -0.00161 0.00819
29 0.00045 0.01826 -0.11536 -0.11287 -0.00226 0.00281
30 -0.00026 -0.10002 -0.10487 0.05780 0.00234 -0.00264
31 -0.00108 0.56373 -0.38199 0.39372 -0.01419 -0.02497
32 0.00090 0.16684 -0.12227 0.13905 -0.00413 -0.00688
33 0.00056 -0.20097 0.11884 -0.12060 0.00473 -0.00879
34 0.00435 -0.56317 -0.38303 0.39620 0.01281 -0.02805
35 0.00100 -0.17412 -0.10073 0.09903 0.00192 0.00818
36 -0.00272 0.19379 0.13699 -0.15380 -0.00385 0.00508
37 0.11809 0.02057 -0.01541 0.03491 -0.22821 0.29895
38 0.15287 0.04254 0.01301 -0.01855 -0.04457 -0.21969
39 0.12963 0.03517 0.00666 -0.00752 -0.05549 -0.10424
40 0.14540 0.04336 0.00350 -0.01135 0.25374 0.12650
41 0.00756 0.00272 -0.00427 0.00438 0.09600 0.14140
42 0.18151 0.05259 0.01457 -0.02341 0.00192 -0.26500
43 -0.00654 -0.00331 -0.00047 0.00311 -0.06163 -0.00094
44 0.08435 0.03162 0.01448 -0.03147 0.36646 -0.01930
45 0.22047 0.04528 -0.00348 0.01465 -0.11910 0.20512
46 0.12173 -0.02014 -0.01408 0.03097 0.22727 0.17046
47 -0.14997 0.03979 -0.00767 0.01014 -0.06543 0.04913
48 -0.11683 0.03216 -0.00963 0.01501 -0.03574 0.07633
49 -0.00019 0.00166 -0.00075 0.00259 0.05561 0.01236
50 -0.22552 0.04728 -0.00070 -0.00603 -0.03677 -0.09426
51 -0.03824 0.02145 -0.01780 0.03343 0.39369 0.10477
52 0.14509 -0.04188 0.00759 -0.01287 -0.26826 0.00071
53 -0.16988 0.04827 -0.01124 0.01907 0.00721 0.09942
54 0.03044 -0.00848 0.00445 -0.00712 0.09755 -0.05956
55 0.14584 -0.00134 -0.00442 0.00377 -0.25320 -0.33167
56 0.11236 0.00022 -0.00254 0.00228 -0.11128 -0.11180
57 -0.35051 -0.00141 0.00002 -0.00470 0.07599 -0.33921
58 0.13846 0.00145 -0.00641 0.00317 0.25979 -0.38814
59 0.32701 -0.00125 -0.00012 0.00406 0.05661 0.33267
60 -0.17694 0.00053 0.00324 -0.00287 -0.11718 0.04928
61 -0.10843 0.00002 0.00116 -0.00130 0.01018 0.08517
62 0.24460 -0.00210 0.00104 0.00101 -0.34224 -0.13199
63 -0.30458 -0.00171 0.00076 -0.00025 -0.28133 0.22398
43 44 45 46 47 48
Frequency 1464.42 1471.00 1472.66 1481.57 1489.45 1503.81
1 0.00050 0.00007 0.00284 -0.00192 0.00077 -0.00310
2 0.00094 0.00158 0.00313 -0.00153 -0.03699 0.02889
3 0.00060 0.00104 -0.00334 0.00202 -0.03003 -0.03574
4 -0.00074 0.00024 -0.00443 0.00883 0.00031 0.03138
5 -0.00017 -0.00129 -0.00353 -0.00078 -0.01756 -0.00266
6 -0.00004 -0.00070 0.00457 0.00135 -0.01452 0.00414
7 0.00022 -0.00002 0.00032 -0.00086 -0.00001 -0.00303
8 -0.00064 -0.00139 0.00051 -0.00029 0.00174 -0.00343
9 -0.00044 -0.00114 -0.00041 0.00042 0.00131 0.00418
10 -0.00003 -0.00043 0.00087 -0.00898 -0.00004 0.00061
11 0.00037 0.00533 -0.00473 -0.00094 -0.00000 0.00033
12 -0.00004 0.00492 0.00518 0.00044 0.00009 -0.00039
13 -0.03093 -0.01475 0.00001 -0.02813 -0.00056 0.00073
14 -0.00473 0.02096 -0.03897 0.00197 0.00012 0.00155
15 0.01797 -0.00425 0.01665 0.01448 -0.00002 -0.00127
16 0.04165 0.01193 -0.00198 -0.02884 0.00028 0.00059
17 0.02238 -0.00197 -0.00818 -0.01495 -0.00019 0.00092
18 -0.00418 0.02643 0.03774 -0.00198 0.00070 -0.00185
19 -0.01146 -0.00177 0.00773 -0.03163 -0.00002 -0.00047
20 -0.01010 0.03326 -0.00123 0.00248 0.00008 0.00006
21 -0.01051 0.02699 -0.00170 -0.00633 -0.00000 -0.00001
22 -0.00100 -0.00068 -0.01435 0.00259 -0.01191 -0.25162
23 -0.00315 -0.00657 0.00457 -0.00463 0.54129 0.10546
24 -0.00372 -0.00614 -0.01363 0.00248 0.43590 -0.13779
25 -0.00150 -0.00049 -0.00928 0.00208 0.37380 0.13146
26 -0.00258 -0.00535 -0.03126 0.01103 0.23243 -0.56222
27 0.00205 0.00336 0.01198 -0.00356 -0.20356 0.13743
28 -0.00193 0.00020 -0.00473 0.00485 -0.37480 0.12027
29 0.00035 0.00185 -0.00337 0.00214 -0.15939 -0.01234
30 -0.00234 -0.00272 0.02934 -0.01300 0.26579 0.58053
31 0.00780 0.00746 0.02114 -0.03742 0.03575 -0.14903
32 0.00141 0.00060 0.00850 -0.00810 -0.01335 -0.01817
33 -0.00002 -0.00164 -0.03851 -0.03328 0.02430 -0.23324
34 -0.00264 -0.00911 0.02268 -0.03737 -0.03508 -0.15352
35 -0.00309 0.00389 0.03655 0.03307 0.01560 0.22827
36 0.00082 -0.00032 -0.01619 0.00020 -0.01776 -0.03492
37 0.20890 0.27505 -0.28133 0.25540 0.00578 0.00751
38 -0.24004 -0.05740 -0.08459 -0.23437 -0.00240 0.01132
39 -0.12945 -0.00205 -0.09116 -0.12083 -0.00085 0.00853
40 0.22576 -0.10582 0.35543 0.16842 0.00243 -0.02134
41 0.18058 -0.00203 0.14337 0.15904 0.00200 -0.01096
42 -0.26502 -0.11246 -0.01290 -0.27286 -0.00288 0.00808
43 -0.02558 0.03785 -0.08219 -0.01059 0.00014 0.00420
44 0.12568 -0.23381 0.48671 0.05241 -0.00080 -0.02401
45 0.15692 0.16970 -0.13553 0.19413 0.00427 0.00187
46 -0.31101 -0.28532 -0.24886 0.27210 -0.00717 0.00983
47 -0.23141 0.00506 0.09742 0.16994 0.00123 -0.01000
48 -0.28374 -0.03838 0.06183 0.21360 0.00019 -0.00838
49 0.01634 -0.04324 -0.06523 -0.00151 -0.00119 0.00368
50 0.25069 0.10720 0.02146 -0.21185 0.00260 0.00212
51 0.05539 -0.32152 -0.46030 0.01630 -0.00881 0.02470
52 -0.25943 0.16142 0.33417 0.15325 0.00453 -0.02105
53 -0.31303 -0.08901 0.00156 0.24692 -0.00088 -0.00544
54 0.28773 -0.00948 -0.13160 -0.20542 -0.00126 0.01123
55 0.18395 -0.30285 -0.04633 0.26713 0.00008 0.00379
56 0.07292 -0.13708 -0.01467 0.08998 -0.00004 0.00126
57 0.05424 0.10261 -0.05819 0.25332 0.00056 0.00330
58 -0.00615 0.31739 -0.08030 0.25799 0.00043 0.00470
59 -0.10614 0.07089 0.04991 -0.26137 -0.00051 -0.00321
60 0.03491 -0.14681 0.01613 -0.01865 0.00003 -0.00074
61 -0.02543 0.01134 0.01638 -0.06400 -0.00001 -0.00093
62 0.17082 -0.40737 -0.01189 0.13717 -0.00034 0.00132
63 0.05703 -0.33845 0.05841 -0.14453 -0.00033 -0.00294
49 50 51 52 53 54
Frequency 1526.59 2990.67 3010.09 3031.52 3032.37 3037.14
1 -0.00249 -0.00175 -0.00020 0.00034 0.00008 -0.00505
2 0.01084 -0.00416 0.00902 -0.00203 0.00254 0.00077
3 -0.01318 0.00492 0.00742 0.00169 0.00263 -0.00109
4 -0.02540 -0.03043 0.00124 -0.00115 -0.00006 0.00205
5 0.04643 0.03445 -0.06884 0.00331 -0.00879 -0.00199
6 -0.05797 -0.04236 -0.05606 -0.00139 -0.00792 0.00284
7 0.00444 0.00310 0.00002 -0.00044 -0.00006 -0.00044
8 0.00583 0.00178 0.00044 0.00005 -0.00007 -0.00027
9 -0.00717 -0.00213 0.00031 -0.00004 -0.00008 0.00033
10 -0.00333 -0.00090 -0.00000 0.00036 0.00003 0.00018
11 -0.00026 0.00014 -0.00018 -0.00026 0.00054 0.00048
12 0.00023 -0.00020 -0.00014 0.00013 0.00047 -0.00059
13 -0.00130 0.00099 0.00156 -0.01027 -0.01956 0.00450
14 -0.00044 -0.00051 0.00071 -0.01245 -0.01147 0.00641
15 0.00177 0.00256 0.00473 -0.02330 -0.03194 0.00229
16 -0.00116 0.00111 -0.00149 -0.01802 0.01464 0.00446
17 -0.00153 -0.00216 0.00462 0.03361 -0.02444 -0.00257
18 0.00070 0.00107 -0.00004 0.00645 -0.00435 -0.00518
19 0.00017 0.00012 -0.00003 -0.00123 -0.00030 -0.01227
20 0.00036 -0.00170 0.00034 -0.00478 -0.00056 -0.02909
21 -0.00051 0.00219 0.00031 0.00614 0.00196 0.03563
22 -0.10666 0.02603 0.00032 0.00530 0.00037 0.02941
23 0.04453 0.03563 0.00334 0.00614 0.00127 0.03254
24 -0.06262 -0.04359 0.00178 -0.00772 0.00001 -0.03960
25 0.06848 -0.00388 -0.02136 -0.00350 -0.00741 0.01451
26 -0.23093 -0.00831 -0.02747 -0.00533 -0.00955 0.02038
27 0.05227 -0.01577 -0.08751 -0.01382 -0.02978 0.05935
28 0.06741 -0.00484 0.02358 -0.00599 0.00616 0.01620
29 0.00114 0.01882 -0.08974 0.02235 -0.02278 -0.06189
30 0.23566 0.00485 -0.00776 0.00289 -0.00180 -0.00703
31 0.13535 0.17669 -0.18278 0.01185 -0.02293 -0.01110
32 0.00362 -0.65928 0.62189 -0.04427 0.07651 0.04110
33 0.60535 -0.08573 0.06047 -0.00434 0.00755 0.00506
34 0.14737 0.15641 0.16734 0.00420 0.02396 -0.01086
35 -0.58953 0.22430 0.19786 0.00622 0.02854 -0.01478
36 0.12775 0.62028 0.60763 0.01933 0.08682 -0.04203
37 0.01377 0.00679 0.01168 -0.05348 -0.07861 0.00479
38 -0.01987 0.02423 0.04212 -0.19990 -0.28748 0.01435
39 -0.01218 -0.02934 -0.05149 0.23926 0.34648 -0.01430
40 0.02155 0.00686 0.02081 -0.14777 -0.17397 0.03935
41 0.01482 -0.01494 -0.04267 0.30724 0.35688 -0.08019
42 -0.02133 -0.00337 -0.00929 0.06953 0.07867 -0.01928
43 -0.00214 -0.02122 -0.04980 0.32087 0.48191 -0.09745
44 0.01612 -0.00297 -0.00673 0.03983 0.06197 -0.01156
45 0.01526 0.00463 0.00706 -0.03646 -0.05359 0.00933
46 0.01288 0.00647 -0.01125 -0.07732 0.05766 0.00329
47 0.01509 0.02239 -0.04039 -0.27794 0.20509 0.00560
48 0.01614 -0.02749 0.04900 0.34255 -0.25267 -0.00968
49 -0.00119 -0.02056 0.04758 0.46108 -0.35339 -0.08701
50 -0.01801 -0.00440 0.00643 0.04954 -0.03768 -0.00813
51 -0.01141 0.00337 -0.00647 -0.05707 0.04383 0.00983
52 0.02017 0.00515 -0.01990 -0.17324 0.12408 0.03110
53 0.01740 0.00539 -0.01853 -0.16439 0.11527 0.03010
54 -0.01713 0.01183 -0.04121 -0.36214 0.25647 0.06342
55 0.00607 -0.01433 0.00092 -0.04017 -0.00609 -0.23053
56 0.00162 0.02854 -0.00163 0.08233 0.01189 0.46218
57 0.00838 0.00677 -0.00060 0.01780 0.00375 0.10452
58 0.00574 -0.01344 -0.00112 -0.03731 -0.01221 -0.21115
59 -0.00861 -0.01328 -0.00102 -0.03672 -0.01117 -0.20596
60 0.00059 -0.02765 -0.00192 -0.07959 -0.02677 -0.44076
61 -0.00154 0.02943 0.00046 0.09102 0.02169 0.58629
62 0.00533 0.00443 0.00018 0.01226 0.00333 0.08151
63 -0.00567 -0.00444 -0.00003 -0.01158 -0.00254 -0.07721
55 56 57 58 59 60
Frequency 3039.97 3084.83 3088.55 3092.75 3093.04 3095.59
1 0.04810 -0.00005 0.00130 0.00037 0.00247 0.00880
2 0.00124 0.00193 0.00251 -0.00049 0.01077 0.04508
3 -0.00023 0.00189 -0.00376 -0.00315 -0.01217 -0.05694
4 -0.00104 0.00000 0.00028 0.00008 0.00020 -0.00172
5 0.00064 -0.00119 -0.00034 -0.00068 -0.00001 0.00272
6 -0.00072 -0.00102 0.00048 -0.00042 0.00023 -0.00374
7 0.00020 0.00002 0.00028 0.00000 0.00002 -0.00013
8 0.00004 0.00001 0.00000 -0.00011 -0.00001 -0.00021
9 -0.00004 -0.00001 0.00002 -0.00009 0.00006 0.00025
10 -0.00018 -0.00003 -0.00078 -0.00004 -0.00015 0.00048
11 0.00003 0.00002 -0.00029 0.00028 -0.00050 -0.00003
12 -0.00005 0.00001 0.00030 0.00044 0.00045 0.00007
13 0.00146 0.04572 -0.05194 -0.02815 0.01691 0.01001
14 0.00154 0.02220 -0.00881 0.04162 -0.06029 -0.00237
15 0.00012 -0.03228 0.02918 -0.00427 0.01841 -0.00448
16 0.00152 -0.04835 -0.05156 0.02776 0.00460 0.00949
17 -0.00014 -0.02964 -0.02659 0.00173 -0.00835 0.00463
18 -0.00125 0.02626 0.00883 0.06443 0.04303 0.00220
19 -0.00102 -0.00007 0.01949 -0.00403 -0.03345 0.04408
20 -0.00312 0.00323 -0.00343 -0.00861 0.00172 -0.00278
21 0.00384 0.00266 0.00536 -0.00730 -0.00345 0.00773
22 -0.32040 0.00085 -0.02339 -0.00934 -0.07068 -0.30286
23 -0.35421 0.00138 -0.02530 -0.01040 -0.07546 -0.32217
24 0.43100 -0.00084 0.03062 0.01183 0.09199 0.39146
25 -0.11694 -0.00507 0.00446 0.00702 0.01804 0.09547
26 -0.16109 -0.00642 0.00633 0.00879 0.02544 0.13041
27 -0.47927 -0.01991 0.01631 0.02593 0.06541 0.34519
28 -0.13063 0.00477 0.00326 -0.00216 0.02293 0.10253
29 0.49870 -0.01760 -0.01098 0.00764 -0.07909 -0.35083
30 0.05334 -0.00154 -0.00210 0.00006 -0.01156 -0.05138
31 0.00445 -0.00254 -0.00142 -0.00214 -0.00086 0.01028
32 -0.00909 0.01020 0.00708 0.00726 0.00506 -0.03478
33 -0.00087 0.00070 0.00057 0.00103 0.00111 -0.00335
34 0.00389 0.00251 -0.00134 0.00117 -0.00125 0.01019
35 0.00264 0.00337 -0.00227 0.00131 -0.00286 0.01156
36 0.00778 0.01111 -0.00741 0.00375 -0.00645 0.03617
37 0.00013 -0.06050 0.04422 -0.04164 0.07701 -0.00433
38 -0.00004 -0.27602 0.22164 -0.12841 0.27334 -0.02596
39 0.00060 0.34600 -0.27589 0.17220 -0.35866 0.03118
40 0.00783 -0.01817 0.07224 0.18764 -0.22222 -0.02902
41 -0.01567 0.06791 -0.18262 -0.40935 0.47495 0.06711
42 -0.00398 0.00754 -0.03798 -0.10484 0.12544 0.01601
43 -0.02502 -0.47271 0.51133 0.19255 -0.05721 -0.08792
44 -0.00287 -0.05919 0.06836 0.03610 -0.02188 -0.01263
45 0.00243 0.03338 -0.03704 -0.01803 0.01020 0.00622
46 -0.00013 0.06196 0.03768 0.06874 0.05988 -0.00305
47 -0.00188 0.29015 0.19828 0.25249 0.23638 -0.01995
48 0.00190 -0.34481 -0.23758 -0.28244 -0.26963 0.02495
49 -0.02300 0.49617 0.50891 -0.15837 0.00704 -0.08484
50 -0.00215 0.03366 0.03538 -0.01364 -0.00243 -0.00573
51 0.00249 -0.05726 -0.06360 0.03568 0.00938 0.01140
52 0.00546 0.02490 0.07647 -0.24338 -0.12152 -0.02691
53 0.00552 0.03127 0.08666 -0.26210 -0.13106 -0.02999
54 0.01097 0.08584 0.19350 -0.52940 -0.25833 -0.06298
55 -0.02523 0.01408 -0.05078 -0.03293 0.04828 -0.07557
56 0.05049 -0.02812 0.11502 0.06333 -0.11712 0.17772
57 0.01141 -0.00503 0.02472 0.01157 -0.02426 0.03665
58 -0.02308 -0.01315 -0.04715 0.03837 0.04312 -0.07768
59 -0.02256 -0.01125 -0.05081 0.03534 0.04929 -0.08371
60 -0.04819 -0.02747 -0.11212 0.08343 0.11156 -0.19011
61 0.06103 -0.00020 -0.13538 0.04304 0.31188 -0.37936
62 0.00839 0.00085 -0.02185 0.00480 0.04948 -0.06073
63 -0.00793 0.00063 0.02180 -0.00827 -0.04857 0.06048
61 62 63
Frequency 3097.26 3100.93 3105.17
1 0.00544 0.00038 -0.00131
2 0.02746 -0.00719 0.06827
3 -0.03431 -0.00783 0.05385
4 -0.00129 0.00000 -0.00024
5 0.00233 -0.00087 0.01079
6 -0.00305 -0.00083 0.00861
7 0.00025 0.00002 0.00001
8 -0.00016 -0.00009 -0.00026
9 0.00021 -0.00006 -0.00020
10 -0.00092 -0.00009 -0.00002
11 0.00020 0.00063 0.00009
12 -0.00034 0.00052 0.00008
13 -0.01627 -0.00639 -0.00275
14 0.02376 0.00564 0.00193
15 -0.00363 0.00088 0.00141
16 -0.01476 0.00460 0.00204
17 -0.00086 0.00146 0.00164
18 -0.02290 0.00532 0.00148
19 -0.06157 -0.00743 -0.00041
20 0.00258 0.06711 0.00769
21 -0.01419 0.05315 0.00616
22 -0.18452 -0.00668 -0.00407
23 -0.19610 -0.00884 0.00961
24 0.23835 0.00728 0.01586
25 0.05726 0.02164 -0.16074
26 0.07803 0.02602 -0.19051
27 0.20605 0.08083 -0.60302
28 0.06242 -0.01937 0.18033
29 -0.21271 0.06869 -0.63539
30 -0.03115 0.00565 -0.05686
31 0.00876 -0.00223 0.02901
32 -0.03222 0.00668 -0.09074
33 -0.00320 0.00094 -0.01071
34 0.00833 0.00219 -0.02601
35 0.01039 0.00278 -0.03021
36 0.03208 0.00759 -0.08579
37 -0.02671 -0.00276 0.00112
38 -0.08631 -0.00550 0.00758
39 0.11464 0.00927 -0.00844
40 0.10154 0.03214 0.01519
41 -0.22235 -0.07215 -0.03409
42 -0.05801 -0.01856 -0.00825
43 0.12301 0.04778 0.01651
44 0.02246 0.00800 0.00264
45 -0.01110 -0.00385 -0.00127
46 -0.02653 0.00315 -0.00129
47 -0.09540 0.01119 -0.00656
48 0.10696 -0.01114 0.00880
49 0.12034 -0.03172 -0.01017
50 0.00952 -0.00213 -0.00064
51 -0.02089 0.00538 0.00167
52 0.08592 -0.02657 -0.01278
53 0.09481 -0.02953 -0.01358
54 0.19015 -0.05971 -0.02860
55 0.10545 0.29792 0.03352
56 -0.24849 -0.60916 -0.06845
57 -0.05188 -0.11021 -0.01232
58 0.12769 -0.25108 -0.02938
59 0.13470 -0.22076 -0.02601
60 0.30667 -0.53548 -0.06315
61 0.51186 0.04331 0.00082
62 0.08191 0.02108 0.00171
63 -0.08277 0.00437 0.00104
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -47.177 || -0.004 0.006 0.025
2 19.560 || 0.003 -0.016 -0.012
3 34.739 || -0.036 -0.015 -0.028
4 47.575 || -0.031 -0.064 0.028
5 48.939 || 0.019 -0.071 -0.050
6 55.389 || -0.004 -0.069 -0.057
7 60.701 || 0.008 0.021 0.036
8 75.884 || 0.009 -0.193 -0.155
9 116.046 || 0.136 0.008 -0.004
10 136.895 || -0.008 0.013 0.006
11 156.607 || 0.007 -0.016 -0.011
12 165.214 || -0.016 -0.004 -0.005
13 195.677 || -0.014 0.001 0.028
14 204.822 || -0.114 -0.054 0.055
15 223.717 || -0.211 -0.030 0.040
16 255.718 || -0.003 -0.160 -0.136
17 295.234 || -0.023 0.521 0.355
18 305.028 || 0.107 -0.232 0.408
19 378.860 || -0.060 -0.054 0.069
20 602.318 || 0.061 0.052 -0.064
21 680.798 || -0.008 0.419 0.355
22 690.888 || 0.008 -0.014 0.013
23 692.111 || -0.150 0.285 -0.334
24 731.570 || -0.646 -0.020 -0.007
25 763.876 || -0.009 0.634 0.536
26 780.597 || 0.230 -0.503 0.587
27 821.115 || -0.007 -0.019 -0.010
28 867.997 || 0.019 -1.168 -0.970
29 869.433 || -0.112 0.951 -1.151
30 883.655 || 1.623 0.034 -0.006
31 959.919 || -1.474 -0.403 0.466
32 1097.799 || 2.110 0.766 -0.901
33 1128.845 || -0.855 -0.624 0.757
34 1180.249 || 0.016 -0.230 -0.174
35 1293.952 || 0.130 -0.899 -0.375
36 1294.506 || 0.349 -0.317 0.868
37 1301.727 || 0.555 0.261 -0.288
38 1316.366 || -0.000 0.166 0.140
39 1405.189 || 0.159 0.111 -0.135
40 1423.512 || -0.789 -0.095 0.097
41 1458.825 || -0.002 -0.044 -0.032
42 1464.170 || 0.035 0.007 -0.005
43 1464.423 || -0.004 0.023 0.021
44 1470.997 || -0.017 0.189 0.179
45 1472.663 || -0.143 0.186 -0.200
46 1481.568 || 0.468 0.041 -0.024
47 1489.455 || -0.005 0.307 0.246
48 1503.812 || -0.064 -0.163 0.201
49 1526.592 || 0.270 -0.055 0.059
50 2990.669 || -0.129 0.595 -0.729
51 3010.091 || 0.018 -0.686 -0.549
52 3031.522 || -0.164 0.105 -0.055
53 3032.371 || -0.027 -0.283 -0.261
54 3037.138 || -0.147 -0.176 0.228
55 3039.965 || 0.747 0.077 -0.071
56 3084.829 || -0.021 -0.023 -0.015
57 3088.551 || -0.660 -0.286 0.314
58 3092.749 || -0.037 0.241 0.359
59 3093.040 || -0.103 -0.395 0.321
60 3095.587 || 0.561 0.449 -0.536
61 3097.262 || -0.609 0.465 -0.642
62 3100.931 || -0.062 0.434 0.329
63 3105.175 || -0.022 0.773 0.611
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -47.177 || 0.000029 0.001 0.028 0.013
2 19.560 || 0.000018 0.000 0.018 0.009
3 34.739 || 0.000100 0.002 0.097 0.047
4 47.575 || 0.000253 0.006 0.247 0.119
5 48.939 || 0.000347 0.008 0.338 0.162
6 55.389 || 0.000349 0.008 0.340 0.164
7 60.701 || 0.000076 0.002 0.074 0.036
8 75.884 || 0.002668 0.062 2.601 1.250
9 116.046 || 0.000805 0.019 0.785 0.377
10 136.895 || 0.000012 0.000 0.012 0.006
11 156.607 || 0.000018 0.000 0.018 0.009
12 165.214 || 0.000013 0.000 0.012 0.006
13 195.677 || 0.000043 0.001 0.041 0.020
14 204.822 || 0.000819 0.019 0.799 0.384
15 223.717 || 0.002038 0.047 1.986 0.954
16 255.718 || 0.001918 0.044 1.870 0.898
17 295.234 || 0.017230 0.398 16.797 8.069
18 305.028 || 0.010043 0.232 9.791 4.703
19 378.860 || 0.000490 0.011 0.477 0.229
20 602.318 || 0.000452 0.010 0.441 0.212
21 680.798 || 0.013099 0.302 12.770 6.135
22 690.888 || 0.000019 0.000 0.019 0.009
23 692.111 || 0.009337 0.215 9.102 4.373
24 731.570 || 0.018105 0.418 17.650 8.479
25 763.876 || 0.029873 0.689 29.122 13.990
26 780.597 || 0.028207 0.651 27.498 13.210
27 821.115 || 0.000022 0.001 0.021 0.010
28 867.997 || 0.099954 2.306 97.440 46.811
29 869.433 || 0.097184 2.242 94.739 45.513
30 883.655 || 0.114220 2.635 111.347 53.492
31 959.919 || 0.110558 2.551 107.778 51.777
32 1097.799 || 0.253685 5.853 247.305 118.807
33 1128.845 || 0.073372 1.693 71.527 34.362
34 1180.249 || 0.003616 0.083 3.525 1.693
35 1293.952 || 0.041828 0.965 40.776 19.589
36 1294.506 || 0.042280 0.975 41.217 19.801
37 1301.727 || 0.019905 0.459 19.404 9.322
38 1316.366 || 0.002041 0.047 1.990 0.956
39 1405.189 || 0.002411 0.056 2.350 1.129
40 1423.512 || 0.027770 0.641 27.071 13.005
41 1458.825 || 0.000130 0.003 0.126 0.061
42 1464.170 || 0.000055 0.001 0.054 0.026
43 1464.423 || 0.000043 0.001 0.041 0.020
44 1470.997 || 0.002957 0.068 2.883 1.385
45 1472.663 || 0.004116 0.095 4.012 1.927
46 1481.568 || 0.009580 0.221 9.339 4.487
47 1489.455 || 0.006697 0.154 6.528 3.136
48 1503.812 || 0.003071 0.071 2.994 1.438
49 1526.592 || 0.003445 0.079 3.358 1.613
50 2990.669 || 0.039143 0.903 38.159 18.332
51 3010.091 || 0.033450 0.772 32.608 15.665
52 3031.522 || 0.001772 0.041 1.728 0.830
53 3032.371 || 0.006463 0.149 6.300 3.027
54 3037.138 || 0.004517 0.104 4.403 2.115
55 3039.965 || 0.024696 0.570 24.075 11.566
56 3084.829 || 0.000052 0.001 0.051 0.024
57 3088.551 || 0.026701 0.616 26.029 12.505
58 3092.749 || 0.008158 0.188 7.952 3.820
59 3093.040 || 0.011680 0.269 11.386 5.470
60 3095.587 || 0.034861 0.804 33.984 16.326
61 3097.262 || 0.043301 0.999 42.212 20.279
62 3100.931 || 0.013019 0.300 12.692 6.097
63 3105.175 || 0.042110 0.972 41.050 19.721
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.1763D-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 3.96412D+01
2 7.32354D-01 4.77014D+01
3 -1.09876D+00 -8.71852D-02 4.76824D+01
4 -1.54626D+01 2.18515D+00 -2.92232D+00 3.92656D+01
5 1.45487D+00 -6.85344D+00 -3.82063D-02 -2.74830D+00 4.54534D+01
6 -2.07413D+00 -3.63111D-02 -6.95162D+00 3.12675D+00 4.22993D+00 4.37642D+01
7 -1.97664D+00 -2.20831D+00 2.67346D+00 -6.78114D+00 -2.54185D+00 3.09776D+00 2.42026D+01
8 -5.13800D-01 -3.57529D-02 3.92687D-01 -2.38210D+00 -7.90862D+00 4.05418D+00 5.69879D+00 9.71464D+00
9 5.77033D-01 3.54357D-01 -1.20976D-01 2.87279D+00 4.03029D+00 -9.49625D+00 -6.52058D+00 -6.50089D+00 1.22283D+01
10 1.18693D-02 3.03132D-02 -3.77782D-02 -1.61822D+00 -7.10315D-01 8.43524D-01 -1.04187D+01 -8.98190D-01 8.82108D-01 1.45000D+01
11 -2.65399D-02 -8.61415D-02 4.82617D-02 -6.49313D-01 -1.85823D-01 7.71734D-02 -4.66747D-01 -1.87817D+00 2.51641D-01 3.51680D-01
12 3.86441D-02 5.14445D-02 -1.07552D-01 7.59494D-01 6.96691D-02 -1.78447D-01 3.43741D-01 2.42018D-01 -1.95713D+00 -3.67186D-01
13 -4.07724D-02 -6.33292D-02 1.82259D-02 3.39942D-01 3.48601D-01 -4.56845D-01 -1.15170D+00 -6.93166D-01 -9.16089D-01 -2.89205D+00
14 -5.68702D-03 8.43073D-03 1.10939D-02 7.98642D-02 1.35874D-02 -8.33585D-02 -1.10444D-01 2.26897D-01 -1.29057D-01 -7.73168D-01
15 2.89111D-04 2.69769D-03 9.09581D-03 -2.76839D-02 -1.14575D-04 3.53617D-02 1.82259D-01 2.50082D-02 3.99776D-01 -1.77429D+00
16 -4.45350D-02 -7.93677D-03 6.75711D-02 3.35877D-01 3.90939D-01 -4.29917D-01 -1.18050D+00 1.00030D+00 4.67758D-01 -2.99968D+00
17 1.00236D-02 1.44890D-02 1.49494D-03 1.39197D-02 3.27107D-02 -1.54518D-02 -1.90999D-01 3.97720D-01 7.35977D-04 2.01216D+00
18 5.90602D-03 1.21031D-02 8.88737D-03 -7.34774D-02 -7.94651D-02 2.35017D-02 1.18615D-01 -1.35691D-01 2.64676D-01 4.18010D-01
19 -4.02888D-02 -7.81128D-02 9.45119D-02 1.08693D-01 2.15891D-01 -2.65252D-01 -8.96461D-01 -1.01390D+00 1.22581D+00 -2.10438D+00
20 -1.11367D-02 -8.28084D-04 1.50625D-02 1.09718D-01 1.09293D-01 -1.01862D-01 -1.42867D-01 8.37919D-03 1.94890D-01 -5.97086D-01
21 7.37319D-03 1.16256D-02 -2.24892D-03 -1.23439D-01 -9.69989D-02 1.40451D-01 1.36394D-01 1.63672D-01 -3.21593D-02 7.39201D-01
22 -3.28205D+01 -2.00898D+01 2.44092D+01 -2.87674D+00 -5.46172D+00 6.73868D+00 -2.56006D+00 -1.20052D-01 7.23372D-02 3.17108D-01
23 -2.04745D+01 -3.59960D+01 2.72781D+01 3.38937D-01 -2.33439D-02 -8.29295D-01 1.27999D-01 3.72000D-01 -9.81588D-02 1.47085D-01
24 2.49221D+01 2.73030D+01 -4.67666D+01 -4.63983D-01 -9.78253D-01 5.00037D-01 -2.35226D-01 -1.13850D-01 4.13979D-01 -1.83853D-01
25 -1.76387D+01 -5.34187D+00 -1.58066D+01 -3.20214D+00 -3.21425D+00 -9.84475D+00 9.30873D-01 2.61955D-01 2.66558D-01 -2.61542D-02
26 -5.36390D+00 -2.13101D+01 -2.16447D+01 1.13109D-01 2.43285D-01 1.34220D+00 -2.08710D-02 -6.88858D-02 -9.16818D-02 -5.09331D-02
27 -1.65319D+01 -2.16082D+01 -7.74343D+01 -6.48809D-01 -2.68937D-01 -1.76244D+00 -7.11212D-02 -1.05357D-01 4.70327D-01 1.51621D-01
28 -1.86051D+01 1.83742D+01 1.99944D+00 -3.49281D+00 1.02311D+01 9.93906D-01 9.44860D-01 -3.04588D-01 -1.74313D-01 -3.17378D-02
29 1.91156D+01 -8.29834D+01 -7.64801D+00 5.57449D-01 -1.18175D+00 1.33462D-01 8.55814D-02 4.08177D-01 -2.07027D-01 -1.31203D-01
30 1.89082D+00 -7.71547D+00 -1.47871D+01 -3.45539D-01 1.90547D+00 -4.03648D-02 2.80135D-02 -2.04811D-01 -1.64200D-02 8.04578D-02
31 -3.22100D+00 9.54519D+00 1.29660D+00 -2.01644D+01 1.89214D+01 1.86892D+00 4.02478D-01 -5.53320D+00 9.50530D-01 5.03218D-01
32 8.19501D-01 -5.83046D-01 -4.21546D-01 1.88453D+01 -7.64323D+01 -9.21822D+00 -2.79825D+00 -5.48750D+00 3.23582D+00 1.22676D+00
33 -8.56142D-01 1.52052D+00 4.36433D-01 2.07377D+00 -1.00811D+01 -1.65250D+01 5.55230D-01 7.75636D+00 -7.30040D-01 -6.80573D-01
34 -2.95047D+00 -3.34723D+00 -9.12822D+00 -1.91642D+01 -5.27932D+00 -1.65106D+01 2.27403D-01 1.79159D-01 5.60071D+00 5.10403D-01
35 5.09237D-01 5.18368D-01 1.04809D+00 -5.40965D+00 -2.34566D+01 -2.21433D+01 -1.14847D-01 1.36009D+00 6.38943D+00 4.05729D-01
36 -9.91307D-01 -7.63452D-01 -9.70650D-01 -1.64313D+01 -2.12524D+01 -7.04943D+01 2.97478D+00 1.83337D+00 -7.37079D+00 -1.31893D+00
37 5.76651D-03 1.16588D-02 2.63754D-02 -1.27234D-01 -1.21855D-01 -5.66534D-02 -4.17684D-03 -1.33146D-01 2.70763D-01 1.35803D-01
38 -1.07712D-03 -2.10045D-02 -1.24918D-02 -1.66051D-01 -7.25034D-02 2.87439D-01 2.65283D-01 3.42346D-02 1.84541D-01 4.60268D-01
39 -7.87741D-03 -1.60639D-02 7.71285D-02 5.95778D-02 6.05461D-02 -3.13034D-01 -2.37676D-01 -2.91124D-01 3.81787D-01 1.11047D+00
40 1.59394D-02 5.86253D-03 -2.72483D-02 -1.46273D-01 -1.48916D-01 2.03010D-01 1.66840D-01 3.01861D-01 8.47027D-02 5.12041D-01
41 5.41070D-03 -4.76031D-02 -1.52543D-02 5.04613D-02 -1.68311D-02 -1.58359D-01 -2.82452D-01 2.58929D-01 9.28932D-02 8.65183D-01
42 7.60171D-03 1.66900D-03 -2.83046D-02 -3.33124D-02 -8.80664D-02 8.63266D-02 9.98637D-03 4.94115D-01 2.00426D-01 1.95573D+00
43 2.05481D-02 -3.97485D-02 -2.11934D-02 1.74165D-01 1.62977D-01 -2.19260D-01 -3.34066D-01 -3.44901D-01 -4.03330D-01 -1.69477D+00
44 4.96702D-03 -1.07619D-02 -2.72125D-02 1.22514D-01 1.56110D-01 -1.11713D-01 -4.55087D-01 -1.88615D-02 -3.96378D-01 -1.42432D+00
45 -5.03280D-02 -3.46552D-02 9.01030D-02 2.47979D-01 2.49884D-01 -5.08612D-01 -1.12857D+00 -6.59466D-01 -8.36486D-01 -3.29025D+00
46 -5.66425D-03 -2.80485D-02 -8.59541D-03 -1.39760D-01 7.64239D-02 1.20424D-01 1.12723D-02 -2.42959D-01 1.79738D-01 1.77689D-01
47 1.04144D-02 6.80249D-02 -3.19463D-02 -1.17329D-02 -2.24976D-01 8.97317D-02 1.78922D-01 3.41151D-01 -3.42245D-01 -1.19919D+00
48 9.43510D-03 -2.89933D-02 -5.60931D-03 1.65845D-01 3.18471D-01 -1.50632D-01 -3.25626D-01 9.23168D-02 7.07856D-02 -2.18975D-01
49 1.15793D-02 2.69173D-02 3.81036D-02 1.71060D-01 2.17871D-01 -1.94793D-01 -3.69491D-01 4.82945D-01 2.53216D-01 -1.77665D+00
50 4.84694D-02 8.01174D-02 -5.43416D-02 -2.47363D-01 -4.45120D-01 3.67211D-01 1.21580D+00 -9.67681D-01 -4.25276D-01 3.44289D+00
51 1.07623D-02 -3.83595D-02 1.91735D-04 -5.81412D-02 2.53325D-02 9.09985D-02 2.15017D-01 -1.92271D-01 1.68195D-01 6.89113D-01
52 1.50195D-02 1.81077D-02 -1.69155D-02 -1.57237D-01 -1.59508D-01 2.05830D-01 1.67196D-01 -1.51896D-01 -2.83378D-01 5.38346D-01
53 -9.60285D-03 -3.09768D-02 2.05942D-03 3.00109D-02 4.53958D-02 -9.88689D-02 2.50158D-02 3.06946D-01 4.84354D-01 -1.97195D+00
54 1.37623D-02 -1.46869D-02 -3.80989D-02 -4.62231D-02 -1.76349D-01 3.46185D-02 2.76159D-01 7.73441D-02 1.43651D-01 -4.14633D-01
55 -2.73955D-02 -2.14917D-02 4.70787D-03 -1.57509D-01 -7.76419D-02 1.60014D-01 1.73415D-01 1.78660D-01 -1.43338D-01 -3.10518D-02
56 2.25171D-02 -4.22645D-02 8.08198D-03 -2.44379D-02 2.15072D-03 8.18319D-02 -1.83105D-01 3.17096D-01 -1.62463D-02 1.34917D+00
57 1.01479D-02 -1.51343D-02 -8.64212D-03 8.84719D-02 2.58061D-03 -9.95065D-02 -1.32222D-01 -4.10107D-01 1.84108D-01 -1.62394D+00
58 -2.43997D-02 5.76060D-03 6.82860D-03 -1.54802D-01 -1.31813D-01 1.07725D-01 1.63659D-01 9.70778D-02 -1.94437D-01 -6.36088D-02
59 -1.29039D-02 -1.08404D-02 -2.61744D-02 -7.35102D-02 -7.05119D-02 1.33753D-02 1.77264D-01 1.10869D-01 -3.67710D-01 1.21627D+00
60 -3.71283D-02 6.03857D-03 -3.76894D-02 4.05767D-02 9.44693D-02 -2.11719D-02 1.48571D-01 3.98557D-02 3.71601D-01 -1.50072D+00
61 3.84724D-02 -3.35523D-02 2.90138D-02 1.36333D-01 2.03493D-02 -1.46058D-02 -8.45187D-02 -2.10020D-01 2.62499D-01 -8.26920D-01
62 -1.12408D-02 -6.15772D-02 6.39552D-02 2.68865D-02 2.31375D-01 -9.13895D-02 -5.40788D-01 -5.43368D-01 7.70637D-01 -2.47902D+00
63 9.31210D-03 5.59721D-02 -7.92451D-02 -2.55857D-02 -8.94281D-02 2.60287D-01 6.65163D-01 7.79444D-01 -8.51005D-01 3.01392D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.22287D+01
12 -4.89072D-01 1.24163D+01
13 -7.31921D-01 -1.57283D+00 4.03485D+01
14 -3.13621D+00 -1.70280D+00 -1.81250D+00 4.08564D+01
15 -1.76016D+00 -6.45448D+00 -3.38072D+00 -3.27099D+00 3.48342D+01
16 1.81354D+00 4.12446D-01 5.92721D-01 -5.10970D-01 -1.86871D-01 4.01060D+01
17 -6.93585D+00 -8.91594D-01 3.00205D-01 -3.42966D-01 -1.21526D-01 3.86628D+00 3.39802D+01
18 -8.51185D-01 -2.58417D+00 5.15863D-01 -1.32484D+00 -4.06213D-02 1.10802D+00 -1.73245D+00 4.19460D+01
19 -4.21465D-01 5.18823D-01 4.11326D-01 3.47716D-01 -4.74448D-01 4.25337D-01 4.26189D-01 -4.74166D-01 4.20944D+01
20 -4.64410D+00 2.88004D+00 8.20599D-02 6.13445D-01 -4.93719D-01 -2.20699D-01 -6.19962D-01 1.13773D+00 -1.00370D+00 3.85196D+01
21 2.90521D+00 -5.82170D+00 2.09120D-01 9.01496D-01 -7.60195D-01 -3.25079D-02 -2.35152D-01 4.71220D-01 1.21905D+00 4.83833D+00
22 -4.95101D-02 6.33678D-02 -9.18512D-02 -2.22552D-02 2.57912D-03 -9.76824D-02 9.76708D-03 1.89951D-02 -1.44169D-01 -2.27235D-02
23 8.14698D-02 -4.23489D-03 8.03319D-03 1.07890D-02 -6.11301D-03 -3.78324D-02 -1.21777D-02 -2.44841D-02 -5.62128D-03 3.20789D-03
24 -1.15357D-02 8.09512D-02 2.89932D-02 -2.37130D-02 -9.20179D-03 2.04611D-03 -1.63232D-03 1.33225D-02 5.10307D-03 9.32237D-03
25 5.47482D-03 -1.24567D-01 -1.57127D-02 1.24394D-02 1.11228D-02 7.41382D-03 1.70980D-02 -6.14707D-04 2.21361D-02 3.95417D-03
26 2.60092D-02 -9.54265D-03 1.92077D-02 2.07841D-02 -2.21855D-03 9.30586D-04 -3.40592D-04 -2.62323D-03 1.50292D-02 -1.21998D-02
27 1.88934D-02 -3.21147D-02 1.12893D-02 2.56174D-02 -4.42264D-03 -3.27262D-03 2.85854D-02 -1.91108D-02 -2.31969D-02 -2.59652D-02
28 1.18651D-01 -3.54428D-02 7.17878D-03 1.80242D-04 -1.85252D-02 -1.38824D-02 -9.45675D-03 -1.24281D-02 1.97413D-02 2.06873D-03
29 -1.69974D-02 1.08826D-02 1.61934D-03 -2.05155D-02 3.55728D-02 -2.35967D-02 4.31405D-03 2.50166D-02 2.42129D-02 -1.50619D-02
30 1.11569D-02 2.44316D-02 -6.61167D-03 1.57289D-03 -1.02976D-02 -1.17510D-02 -2.88823D-03 1.09392D-02 -1.77133D-02 -7.28588D-03
31 -4.90132D-01 3.69770D-02 -1.19112D-01 3.89755D-02 1.51308D-02 1.50155D-01 1.67735D-01 -4.84436D-02 -1.16392D-01 3.83781D-02
32 -4.61929D-01 7.59486D-02 -1.99435D-01 4.18998D-03 2.71333D-02 -1.57933D-01 -6.49885D-03 7.91041D-02 -2.44390D-01 2.87352D-02
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48 -8.38983D-02 1.56436D-02 1.41706D-01 -2.50532D-02 5.46310D-03 -3.33752D+01 -1.40320D+02 2.06550D+02
49 -2.23791D-01 -2.97480D-01 5.11691D-01 2.21416D-01 2.45869D-01 -4.63618D+00 -4.90854D-01 1.11290D+00 3.24689D+02
50 -6.55658D-02 4.63509D-01 -1.92262D-01 -4.54236D-01 -7.39049D-01 -2.16083D+01 -2.57734D+00 2.11947D+00 2.42259D+01 4.02465D+01
51 9.68920D-02 1.60263D-01 -1.35863D-01 -3.87277D-01 -2.24952D-01 2.47819D+01 6.07086D-01 -3.64125D+00 -3.51819D+01 -3.85008D+00
52 6.29243D-01 6.25607D-01 1.88824D-01 1.58330D-01 2.48789D-02 9.62235D-01 3.50354D+00 4.37045D+00 -1.19553D+01 -1.33024D+01
53 -3.32020D-01 -1.36243D+00 6.34285D-02 2.23816D-01 3.83713D-01 9.17706D+00 9.00230D+00 1.76755D+01 -3.08611D-01 -2.37571D+00
54 2.01533D-01 -3.10793D-02 -1.45843D-01 -7.74605D-03 -5.22886D-02 -8.75748D+00 -1.03402D+01 -2.01218D+01 1.16034D+00 2.45339D+00
55 2.99544D-02 -9.56223D-02 5.50040D-02 1.01063D-01 -1.42072D-02 3.10659D-01 -3.85411D-01 2.15163D-01 2.11243D-01 -1.63203D-01
56 4.46907D-01 5.59133D-01 -5.01811D-02 -4.04616D-02 -1.31053D-01 6.37051D-01 -6.70690D-01 -5.29465D-01 7.76944D-02 1.14241D-01
57 -1.13824D-01 -6.82510D-01 1.94206D-01 7.81180D-02 8.42576D-02 -4.51549D-01 1.40549D+00 2.73450D-01 3.40512D-02 -3.92541D-01
58 -6.28747D-02 -2.62859D-01 2.52134D-01 4.65498D-02 1.74265D-01 -4.00006D-02 -6.22375D-02 2.06294D-01 6.20833D-02 2.05813D-02
59 3.55731D-02 -2.24657D-02 -8.78737D-02 -1.70465D-01 -3.11672D-01 -2.39732D-01 1.19378D-01 -1.09890D-01 -2.04236D-01 8.32809D-02
60 1.02144D-01 3.12262D-01 -1.75717D-02 5.43913D-02 2.76735D-01 3.18710D-01 -4.37836D-01 2.73009D-01 1.11191D-01 -1.61655D-01
61 3.06668D-02 -1.07090D-01 4.31401D-01 6.98767D-02 6.21400D-02 1.47389D-01 2.32094D-01 -1.96127D-01 4.21875D-01 -8.35172D-02
62 -2.79629D-02 -1.65339D-01 2.36782D-01 2.02314D-01 3.81955D-01 2.29831D-01 3.21391D-01 -5.79742D-02 2.60689D-01 -6.63346D-01
63 2.39118D-01 1.49341D-01 -2.86730D-01 -5.05063D-02 -7.73967D-01 -5.35595D-02 -3.52759D-01 -1.05225D-01 -2.88050D-01 5.16189D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 4.75996D+01
52 -2.73845D+01 8.42543D+01
53 -9.77526D-01 4.69931D+01 8.64257D+01
54 4.02457D+00 9.22344D+01 9.61279D+01 2.44130D+02
55 1.91079D-02 -7.04089D-02 2.95587D-01 5.76182D-02 9.57727D+01
56 2.75336D-03 -1.28399D-01 3.10709D-01 1.25374D-02 -1.10833D+02 2.71142D+02
57 -7.80442D-02 1.45098D-01 -1.14824D-02 7.69056D-02 -2.03518D+01 4.72362D+01 4.90482D+01
58 -1.16837D-01 1.15299D-01 1.26988D-01 -5.75059D-02 5.15911D+00 3.91574D+00 1.28243D+01 8.63377D+01
59 2.70521D-02 1.25386D-01 -5.25687D-01 1.05868D-01 -1.19647D+01 -1.06836D+01 -2.46895D+01 4.00986D+01 8.02170D+01
60 -2.31256D-02 -1.89746D-01 7.44707D-01 3.09676D-01 -1.06045D+00 -1.17848D+00 -4.76670D+00 9.61769D+01 9.24633D+01 2.49292D+02
61 -5.20822D-02 -2.06505D-02 1.01843D-01 -3.90895D-02 -1.31109D+01 -2.04242D+00 2.08154D+00 -1.18618D+01 -1.88528D+00 1.72719D+00
62 1.13774D-01 -5.30259D-02 1.24688D-01 1.65883D-01 2.88963D+01 5.74042D+00 -4.28602D+00 -1.09700D+01 -3.27707D+00 3.01348D+00
63 7.33315D-02 -1.58040D-02 -1.93479D-01 -1.37871D-02 4.76400D+00 1.53148D+00 -2.60566D+00 -2.77668D+01 -3.63927D+00 5.13209D+00
61 62 63
----- ----- ----- ----- -----
61 3.20002D+02
62 4.25389D+01 4.79156D+01
63 -4.15329D+01 -3.96187D+00 4.66895D+01
center of mass
--------------
x = 0.03654423 y = 0.00304714 z = -0.00210105
moments of inertia (a.u.)
------------------
728.039208299607 -190.888620289071 215.753704121839
-190.888620289071 1466.308809750740 66.168697293387
215.753704121839 66.168697293387 1447.434143999766
Rotational Constants
--------------------
A= 0.097060 cm-1 ( 0.139645 K)
B= 0.040193 cm-1 ( 0.057827 K)
C= 0.039508 cm-1 ( 0.056842 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 113.719 kcal/mol ( 0.181223 au)
Thermal correction to Energy = 121.003 kcal/mol ( 0.192831 au)
Thermal correction to Enthalpy = 121.595 kcal/mol ( 0.193775 au)
Total Entropy = 103.691 cal/mol-K
- Translational = 40.195 cal/mol-K (mol. weight = 118.0814)
- Rotational = 28.726 cal/mol-K (symmetry # = 1)
- Vibrational = 34.770 cal/mol-K
Cv (constant volume heat capacity) = 40.290 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 34.331 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.04348 -0.05953 -0.01266 -0.03118 0.05850 -0.00883
2 -0.16711 -0.04906 -0.04198 0.00145 -0.00242 0.00450
3 -0.03091 0.05938 0.01721 0.00243 0.16438 0.00464
4 0.04825 -0.05311 -0.01431 -0.03639 0.06722 -0.00828
5 -0.10811 -0.02337 -0.04852 -0.00649 0.00042 -0.04418
6 -0.02334 0.03372 0.02386 0.03193 0.10804 -0.03156
7 0.02171 -0.08303 -0.00605 -0.01366 0.02965 -0.00726
8 -0.06638 -0.01427 -0.07842 0.00621 0.00146 0.00245
9 -0.00846 0.01929 0.00531 0.05904 0.08137 0.00754
10 0.01734 -0.08695 -0.00485 -0.01101 0.02537 -0.00638
11 0.00379 0.01324 -0.09466 0.00290 0.00451 -0.02829
12 0.00375 -0.00999 0.00541 0.09622 0.01878 -0.01379
13 -0.02165 -0.07070 -0.00226 -0.04294 0.08436 0.03768
14 0.01221 0.02963 -0.06010 -0.02393 0.00628 -0.14902
15 0.01747 -0.02435 -0.01076 0.12212 -0.00828 0.01903
16 0.08946 -0.06468 -0.01795 -0.00872 0.01551 -0.05088
17 0.03991 0.02505 -0.10958 0.00594 0.00583 -0.02311
18 -0.01368 -0.01859 0.04949 0.08637 -0.00947 -0.13754
19 -0.02212 -0.13154 0.00745 0.02293 -0.03072 -0.00496
20 0.03505 0.01427 -0.13321 0.02410 0.00467 0.05837
21 0.02114 -0.01846 -0.02363 0.12069 0.00719 0.05758
22 0.06360 -0.03684 -0.01893 -0.04843 0.08700 -0.00960
23 -0.19973 -0.05635 -0.01911 -0.00811 -0.00325 -0.03034
24 -0.04235 0.07073 0.03123 -0.01862 0.18549 -0.02460
25 0.06367 -0.07144 -0.01345 -0.01084 0.02131 -0.03413
26 -0.16513 -0.05640 -0.06509 0.01776 -0.00320 0.07624
27 -0.03704 0.06505 0.02509 -0.00850 0.17472 -0.01231
28 -0.00044 -0.07515 -0.00436 -0.03034 0.06060 0.01681
29 -0.18098 -0.05380 -0.03682 0.00070 -0.00295 0.00433
30 -0.01905 0.06172 -0.00971 0.01216 0.17542 0.07815
31 0.09251 -0.03711 -0.02272 -0.03753 0.06561 -0.03394
32 -0.09490 -0.01880 -0.05326 -0.00589 0.00093 -0.04456
33 -0.03541 0.03161 0.05102 0.02180 0.09745 -0.10552
34 0.02843 -0.04079 -0.01364 -0.05704 0.10491 0.01699
35 -0.11075 -0.01619 -0.02499 -0.02295 0.00118 -0.11647
36 -0.01743 0.02829 0.01623 0.04244 0.09815 -0.01512
37 0.00067 -0.04471 -0.00934 -0.06298 0.11755 0.03741
38 -0.00593 0.02917 -0.03734 -0.03652 0.00620 -0.20058
39 0.00756 -0.01957 0.00581 0.10822 -0.00178 -0.02175
40 -0.06327 -0.08268 0.00516 -0.04521 0.09171 0.06397
41 -0.00951 0.02281 -0.05034 -0.02634 0.00551 -0.15470
42 0.02739 -0.01925 -0.03604 0.12755 0.00829 0.09012
43 -0.02709 -0.07472 -0.00090 -0.04058 0.08067 0.03938
44 0.05814 0.04747 -0.07120 -0.02576 0.00826 -0.16766
45 0.02628 -0.04359 -0.01236 0.14734 -0.04903 0.00944
46 0.11326 -0.03861 -0.02524 -0.02829 0.04777 -0.05233
47 0.02205 0.02449 -0.08746 -0.00623 0.00574 -0.07292
48 -0.02401 -0.01369 0.06685 0.07194 -0.00290 -0.18035
49 0.08678 -0.06849 -0.01699 -0.00557 0.01022 -0.05134
50 0.08651 0.04279 -0.12183 0.00481 0.00780 -0.03882
51 -0.00564 -0.03769 0.04939 0.11070 -0.05027 -0.15104
52 0.11354 -0.07313 -0.01980 0.00929 -0.01793 -0.07698
53 0.03467 0.01555 -0.12913 0.02123 0.00481 0.04576
54 -0.02216 -0.01011 0.05982 0.07070 0.00633 -0.15902
55 -0.06351 -0.14451 0.01500 0.02182 -0.02541 0.02045
56 0.01328 0.00699 -0.12465 0.02257 0.00386 0.05663
57 0.03098 -0.01304 -0.04901 0.12577 0.02447 0.12918
58 0.00030 -0.14100 0.00598 0.04142 -0.06486 -0.03037
59 0.02978 0.00462 -0.15312 0.03965 0.00363 0.12843
60 0.01318 -0.00999 -0.01437 0.10556 0.02321 0.03898
61 -0.02791 -0.13710 0.00910 0.02684 -0.03708 -0.00405
62 0.08144 0.03173 -0.14597 0.02338 0.00661 0.04454
63 0.03013 -0.03755 -0.02572 0.14596 -0.03313 0.04944
7 8 9 10 11 12
P.Frequency 59.40 75.62 110.55 137.37 156.80 165.64
1 -0.00570 -0.00074 -0.04184 -0.00256 -0.00071 -0.00044
2 0.11687 0.03299 0.06620 0.00800 0.00551 -0.00292
3 0.08879 0.02258 -0.09544 -0.00197 0.00192 0.00410
4 -0.00215 -0.00311 -0.06499 -0.00426 -0.00134 -0.00073
5 -0.08258 0.09218 -0.01570 0.01133 -0.00223 -0.00631
6 -0.06577 0.07653 0.01927 0.01230 0.00084 0.00466
7 0.00181 0.00266 0.02836 0.00220 0.00126 0.00129
8 -0.05850 -0.08351 -0.04762 -0.00706 -0.00896 -0.00764
9 -0.04328 -0.06370 0.06605 0.00227 -0.00237 0.00551
10 0.00063 0.00092 0.01849 0.00146 0.00044 0.00039
11 -0.00938 -0.02354 -0.01738 -0.00380 0.00561 0.00037
12 -0.00544 -0.01835 0.02266 -0.00245 0.00450 -0.00370
13 -0.05930 -0.07138 0.08630 0.00160 -0.03130 0.01846
14 0.01952 -0.04274 0.01419 -0.01656 -0.01099 0.00536
15 0.00904 0.02228 -0.02155 0.00270 0.02547 -0.01369
16 0.06790 0.07360 0.07270 0.01048 0.03730 0.00553
17 0.01652 0.01519 0.01354 0.00311 0.02654 0.00140
18 0.01628 -0.04744 -0.01023 -0.01535 -0.01711 0.00435
19 -0.00414 -0.00262 -0.11467 -0.00993 -0.00582 -0.02423
20 0.00187 0.02884 -0.00299 0.00797 -0.01670 0.00971
21 0.00256 0.02375 0.00508 0.00409 -0.01456 -0.00057
22 -0.00756 -0.00744 -0.13642 -0.00851 -0.00325 -0.00166
23 0.09232 0.16923 0.09801 0.02814 0.01171 -0.00228
24 0.06712 0.12947 -0.14176 0.00997 0.00504 0.00384
25 -0.13572 0.01985 0.02139 0.00283 -0.00419 -0.00081
26 0.27039 -0.16561 0.08485 -0.01721 0.00266 -0.00259
27 0.07295 0.08291 -0.11892 0.00503 0.00383 0.00410
28 0.12442 -0.01313 0.01154 -0.00104 0.00576 0.00139
29 0.13841 0.05097 0.08434 0.01143 0.00776 -0.00252
30 0.24361 -0.18699 -0.12005 -0.03064 -0.00223 0.00468
31 -0.13035 0.00975 -0.10890 -0.00332 -0.00585 -0.00427
32 -0.10397 0.07651 -0.02956 0.00914 -0.00384 -0.00697
33 -0.21417 0.28397 0.03802 0.03663 0.00329 0.00477
34 0.12544 -0.02235 -0.11883 -0.01267 0.00021 -0.00121
35 -0.23006 0.29069 -0.02718 0.03251 -0.00116 -0.00729
36 -0.05133 0.01789 0.03680 0.00754 -0.00019 0.00488
37 -0.04272 -0.02810 0.16863 -0.25424 -0.36241 -0.25727
38 0.01417 -0.09369 0.01032 0.09948 0.12381 0.15739
39 0.00774 -0.00986 -0.00791 0.04430 0.06713 0.05217
40 -0.10503 -0.14558 0.06461 0.21059 0.20779 0.25965
41 0.00055 -0.08701 -0.00196 0.11291 0.14149 0.15819
42 0.00043 0.06208 0.00332 -0.12882 -0.14275 -0.17903
43 -0.06415 -0.08173 0.07468 0.04707 0.02564 0.06854
44 0.06679 0.04259 0.05648 -0.29043 -0.33612 -0.30591
45 0.02641 0.03948 -0.09568 0.10841 0.18573 0.08447
46 0.06627 0.03995 0.11972 0.20322 0.25810 -0.39468
47 0.01221 -0.02709 0.00059 0.05433 0.06649 -0.12434
48 0.01262 -0.09008 -0.01101 0.06778 0.06199 -0.18480
49 0.06922 0.07988 0.06618 -0.02015 0.00287 0.06930
50 0.05308 0.05115 0.05919 0.04511 0.10070 -0.06776
51 0.04859 0.02364 -0.03479 -0.23293 -0.24538 0.46953
52 0.11016 0.14119 0.06924 -0.14493 -0.11286 0.34239
53 0.00115 0.04598 0.00368 -0.07908 -0.06153 0.18802
54 0.00433 -0.09338 -0.00384 0.09562 0.09392 -0.23996
55 -0.04956 -0.00318 -0.13826 -0.38701 0.29410 -0.04405
56 -0.01735 0.02130 -0.02239 -0.14091 0.10422 -0.00203
57 -0.01059 0.06090 0.04719 -0.16101 0.10074 0.01122
58 0.03984 -0.00333 -0.17813 0.37097 -0.31811 -0.02256
59 -0.01448 0.06324 -0.01349 -0.17349 0.10586 0.00768
60 -0.01050 0.00921 0.03851 -0.09179 0.07465 -0.00024
61 -0.00607 -0.00293 -0.13473 -0.02257 0.00222 -0.02910
62 0.04589 0.03498 0.03958 0.36048 -0.30092 0.03521
63 0.03459 0.02783 -0.08246 0.28074 -0.25203 -0.00667
13 14 15 16 17 18
P.Frequency 194.01 203.50 222.06 254.60 295.51 305.30
1 -0.00518 -0.02455 -0.07404 -0.00048 0.00094 0.01467
2 -0.00105 0.00254 -0.03215 -0.00440 0.00554 0.02398
3 0.00404 -0.00585 0.03564 -0.00209 -0.00020 -0.02920
4 -0.00498 -0.03288 -0.06080 -0.00159 -0.00177 -0.00952
5 -0.01757 -0.02962 0.00299 0.05766 0.00580 -0.06575
6 -0.00670 0.03983 -0.00347 0.04563 0.01812 0.07643
7 -0.00102 0.00335 -0.05794 -0.00201 0.00480 0.01960
8 -0.06216 -0.03335 0.00916 0.02285 -0.12874 -0.05986
9 -0.04147 0.06164 -0.00914 0.01671 -0.08821 0.10062
10 -0.00194 -0.00209 -0.05087 -0.00057 -0.00191 -0.01009
11 -0.02498 -0.01371 0.00652 -0.03790 0.05433 0.04189
12 -0.01519 0.02405 -0.00670 -0.03043 0.03342 -0.06341
13 0.04007 -0.02887 0.08459 -0.04012 0.05879 -0.03619
14 0.06660 0.10560 -0.04037 -0.00244 0.00364 -0.04577
15 -0.07512 -0.01719 -0.04652 -0.03518 0.04075 -0.02328
16 -0.04613 -0.01490 0.08399 0.04407 -0.06629 -0.02467
17 -0.05796 0.01266 0.06087 -0.03183 0.04477 0.02069
18 0.04501 -0.12660 0.02619 0.00696 0.00301 0.04175
19 0.01925 0.09726 0.08341 0.00063 0.00658 0.05349
20 0.10352 -0.04254 -0.01021 0.02241 -0.01221 0.05548
21 0.09398 0.02001 0.00697 0.01952 -0.02167 -0.06131
22 -0.00725 -0.06156 -0.02415 0.00869 -0.00692 -0.10314
23 0.06871 0.00306 -0.04368 -0.39523 -0.17581 0.08345
24 0.05981 -0.03380 0.06471 -0.31636 -0.15533 -0.07098
25 -0.03052 0.00338 -0.10615 0.14221 0.06844 0.08159
26 -0.07354 0.02373 -0.05314 0.39546 0.20270 0.03414
27 0.03495 -0.02042 0.05140 -0.17335 -0.08411 -0.05063
28 0.02195 -0.00629 -0.10526 -0.15133 -0.05510 0.09524
29 0.01469 0.00723 -0.04176 -0.09139 -0.03175 0.05220
30 -0.07291 -0.00058 0.04098 0.42272 0.20289 -0.07811
31 -0.02144 -0.04836 -0.04823 0.02722 -0.02129 -0.03762
32 -0.02537 -0.03376 0.00721 0.06069 -0.01055 -0.07192
33 0.02909 0.03989 -0.00636 0.09793 0.13974 0.06862
34 0.00892 -0.05462 -0.05121 -0.02988 0.00940 -0.03976
35 0.01570 -0.04020 0.00695 0.10893 0.12047 -0.08441
36 -0.02098 0.04870 -0.00767 0.03645 -0.02143 0.08928
37 0.04368 -0.02024 0.16201 -0.06050 0.09313 -0.10751
38 0.18451 0.19769 -0.05306 0.02629 -0.03267 -0.14011
39 0.01707 0.05600 -0.04121 -0.01679 0.01871 -0.10970
40 0.09608 -0.08191 0.18423 -0.07720 0.14924 -0.04356
41 0.12040 0.11315 -0.01674 -0.00553 0.02252 -0.07053
42 -0.18354 -0.14023 0.03819 -0.08861 0.12704 0.06153
43 0.04324 -0.03538 0.08305 -0.04068 0.06186 -0.02813
44 0.01265 0.15148 -0.10871 0.02409 -0.06558 -0.05491
45 -0.13476 -0.01416 -0.18890 0.00666 -0.04680 0.07170
46 -0.02495 0.00015 0.16083 0.06754 -0.11520 -0.09635
47 0.02923 -0.10713 0.05429 -0.00880 0.03872 0.12789
48 0.12471 -0.22726 0.03623 0.03154 -0.01147 0.12050
49 -0.05187 -0.01982 0.07814 0.04281 -0.06378 -0.01462
50 -0.11565 0.02069 0.21516 0.02227 -0.07298 -0.04716
51 -0.03003 -0.15766 0.06641 0.02618 -0.04035 0.08574
52 -0.12762 -0.05197 0.18721 0.08650 -0.15854 -0.00677
53 -0.12861 0.15388 -0.01862 -0.08653 0.11142 -0.07461
54 0.11695 -0.17967 0.01861 0.01475 0.01169 0.08010
55 0.07933 0.14028 0.15078 -0.00264 0.02111 0.11046
56 0.09980 -0.00896 0.03181 0.00585 0.01407 0.08624
57 0.26903 -0.04827 -0.04531 0.09983 -0.12522 -0.08102
58 -0.02105 0.16563 0.15056 0.00456 0.00538 0.10692
59 0.28579 -0.04270 0.02010 0.09907 -0.10285 0.09625
60 0.03546 -0.01110 -0.03624 -0.01461 0.01719 -0.10251
61 0.02531 0.12245 0.11499 0.00056 0.01007 0.07863
62 0.07776 -0.10735 -0.10151 0.04126 -0.04891 -0.01391
63 0.10627 0.11212 0.11608 0.03848 -0.03689 0.02658
19 20 21 22 23 24
P.Frequency 376.87 602.71 681.80 692.49 692.75 730.77
1 -0.13240 0.00991 0.00006 -0.00210 -0.00208 -0.02444
2 -0.04518 0.00035 -0.00001 -0.00134 -0.00133 -0.01478
3 0.05201 -0.00047 0.00011 0.00145 0.00150 0.01779
4 -0.08675 -0.00506 0.00001 -0.00229 -0.00217 -0.02038
5 0.02327 -0.02694 0.00164 -0.00637 -0.00748 -0.06690
6 -0.02984 0.03326 0.00108 0.00943 0.00673 0.08248
7 0.04828 -0.06982 0.00088 -0.00174 -0.00230 -0.11556
8 -0.01142 0.01516 0.00739 0.00077 0.00070 0.04429
9 0.01644 -0.02028 0.00693 -0.00134 -0.00158 -0.05779
10 0.08565 -0.03021 -0.00097 0.01271 0.01073 0.06481
11 0.01772 0.00003 0.06200 -0.03865 -0.03081 0.01855
12 -0.02063 -0.00055 0.05415 0.04388 0.03555 -0.02046
13 0.00826 0.04461 -0.08689 -0.02643 -0.02768 0.01782
14 0.01149 0.05242 -0.02798 -0.08266 0.01185 -0.00405
15 0.02884 0.12190 -0.09399 -0.00439 -0.03970 -0.02434
16 0.01012 0.04900 0.08494 -0.03874 -0.02650 0.01886
17 -0.03084 -0.12897 -0.09232 0.04327 0.01818 0.02457
18 -0.00547 -0.02542 -0.00336 -0.00287 0.08198 -0.00195
19 0.01467 0.01460 0.00211 0.05263 0.04541 0.04298
20 0.03808 0.07579 0.03081 0.09203 0.01370 -0.03788
21 -0.04608 -0.09316 0.01887 -0.05332 -0.09074 0.04850
22 0.02047 -0.07816 0.00123 -0.01955 -0.01786 -0.26443
23 -0.10238 0.03250 -0.00104 0.00412 0.00590 0.07260
24 0.12518 -0.04291 0.00016 -0.00748 -0.00482 -0.09680
25 -0.23292 0.06780 0.00335 0.01064 0.00346 0.12631
26 -0.08589 0.02556 -0.00381 0.00228 0.00608 0.05625
27 0.09274 -0.02460 0.00064 -0.00319 -0.00241 -0.04722
28 -0.23491 0.06822 -0.00499 0.00647 0.01178 0.12603
29 -0.07953 0.02008 -0.00100 0.00182 0.00293 0.03737
30 0.09933 -0.02819 -0.00307 -0.00530 -0.00086 -0.06294
31 -0.11079 0.02296 -0.00010 -0.00308 0.00545 0.03435
32 0.01561 -0.01607 0.00359 -0.00675 -0.00554 -0.04475
33 -0.01312 0.01576 -0.01276 0.00823 0.00742 0.04730
34 -0.11146 0.02201 -0.00111 0.00285 -0.00513 0.03418
35 0.00947 -0.01067 -0.01177 -0.00527 -0.00381 -0.03713
36 -0.01962 0.01942 0.00640 0.00788 0.00648 0.05500
37 -0.06576 0.08085 0.03031 0.13023 -0.03152 -0.05984
38 -0.02755 0.06836 -0.07952 0.22641 -0.13096 -0.02720
39 -0.01526 0.14218 -0.11592 0.25927 -0.14929 -0.05784
40 -0.05747 0.08266 0.08321 -0.08773 0.06628 -0.05660
41 -0.01639 0.06669 0.01563 -0.01873 0.00354 -0.03209
42 0.02075 0.13836 0.02233 -0.35259 0.14287 -0.04726
43 0.01200 0.04433 -0.08403 -0.05971 -0.01424 0.01982
44 0.05134 0.03559 -0.17010 0.05521 -0.10049 0.03578
45 0.15047 0.07469 -0.32787 -0.20611 -0.06770 0.08591
46 -0.06698 0.08639 -0.02124 -0.00320 0.14743 -0.06600
47 0.01837 -0.15403 -0.13770 0.11003 -0.31677 0.06696
48 0.02204 -0.03825 -0.05996 0.06236 -0.18027 0.01710
49 0.01737 0.04713 0.08913 -0.03674 -0.06132 0.02461
50 -0.15620 -0.08145 -0.33437 0.14541 0.18491 -0.09951
51 -0.01760 -0.02244 -0.09756 0.06818 -0.10725 -0.01718
52 -0.05375 0.08331 -0.08287 0.05402 -0.10270 -0.05934
53 -0.01957 -0.14301 0.03310 -0.06595 0.36690 0.04624
54 0.01801 -0.03525 0.00654 0.01334 -0.05871 0.02283
55 -0.01979 0.02754 0.01252 -0.04560 -0.06828 -0.10977
56 0.01649 0.08525 0.06771 0.07969 -0.09401 -0.12585
57 -0.01919 -0.10417 -0.15812 -0.23492 0.23472 0.13061
58 -0.02248 0.02717 -0.01641 -0.07333 -0.03676 -0.11032
59 0.02003 0.08841 -0.13827 -0.15377 0.25608 -0.10923
60 -0.02152 -0.10534 0.09729 0.10020 -0.15493 0.14756
61 -0.00139 0.01846 0.00146 0.00090 -0.00292 -0.01885
62 0.08332 0.06697 -0.03444 0.15118 0.25369 0.12188
63 -0.10379 -0.08195 -0.05103 -0.31508 -0.14819 -0.15049
25 26 27 28 29 30
P.Frequency 763.78 780.55 822.62 868.24 869.72 884.43
1 -0.00005 0.00560 -0.00071 -0.00017 -0.01820 -0.05113
2 -0.00128 -0.00353 0.03363 -0.00067 -0.00024 -0.01467
3 -0.00062 0.00510 0.02689 -0.00066 0.00023 0.01705
4 -0.00013 -0.00257 -0.00103 -0.00023 0.00644 0.02090
5 -0.00787 -0.00305 0.05105 0.00032 -0.00664 -0.02117
6 -0.00581 0.00479 0.04112 0.00059 0.00904 0.02715
7 -0.00136 -0.04051 0.00064 0.00024 0.01829 -0.00045
8 -0.01918 0.02048 -0.01924 0.00873 -0.00366 0.02093
9 -0.01707 -0.02541 -0.01501 0.00749 0.00440 -0.02601
10 -0.00045 0.01811 -0.00055 0.00077 -0.00543 0.08081
11 0.04704 -0.03762 0.00341 -0.06127 0.05608 0.00008
12 0.03955 0.04419 0.00316 -0.05295 -0.06589 0.00133
13 0.05809 0.04363 0.00653 0.00552 0.00971 -0.06828
14 -0.01285 -0.03324 0.00103 0.05658 -0.07787 0.00971
15 -0.07758 -0.03479 -0.00714 0.00554 0.04701 0.01229
16 -0.05257 0.04564 -0.00651 -0.00575 0.00942 -0.06812
17 -0.07832 0.04540 -0.00704 0.01504 -0.03110 -0.01563
18 0.00349 0.02717 0.00108 0.05796 0.08373 -0.00759
19 -0.00257 -0.07433 0.00099 -0.00173 -0.02106 -0.07542
20 0.02339 0.03979 0.00230 0.08271 -0.02607 0.00339
21 0.01746 -0.05170 0.00163 0.06930 0.02748 -0.00542
22 -0.00237 -0.03788 0.00322 0.00008 -0.03662 -0.21848
23 0.01367 0.01118 -0.13896 0.00090 0.00534 0.04545
24 0.00985 -0.01722 -0.11213 0.00082 -0.00919 -0.06355
25 -0.03554 0.03900 0.40725 -0.00444 -0.01072 0.04291
26 0.02284 0.00922 -0.21399 0.00162 0.00287 0.04060
27 0.00146 -0.00819 -0.00594 -0.00030 -0.00310 -0.02815
28 0.03797 0.03173 -0.40257 0.00373 -0.01558 0.04049
29 0.00788 0.00589 -0.06127 0.00004 0.00135 0.01942
30 0.02139 -0.01385 -0.21649 0.00203 -0.00630 -0.04582
31 0.03696 0.00886 -0.33525 -0.00045 0.01245 0.04965
32 -0.00215 0.00110 -0.01101 -0.00043 -0.00283 -0.01270
33 0.04752 -0.00586 -0.33005 0.00098 0.00372 0.01596
34 -0.03645 0.01488 0.34202 0.00018 0.01634 0.05141
35 0.04516 -0.00110 -0.31681 0.00071 -0.00682 -0.01410
36 -0.01289 -0.00041 0.06553 -0.00056 0.00485 0.01756
37 -0.23192 -0.10737 -0.02356 -0.02527 0.12034 0.12219
38 -0.09604 0.01105 -0.01251 -0.10014 0.23058 -0.01373
39 -0.19646 -0.02864 -0.02297 -0.11419 0.29947 0.02615
40 -0.21472 -0.17180 -0.01867 0.08480 -0.07654 0.14713
41 -0.11685 -0.08878 -0.01054 0.03564 -0.02007 0.07729
42 -0.14683 -0.19641 -0.00633 0.21910 -0.29602 0.10553
43 0.06027 0.03661 0.00800 0.02849 -0.02326 -0.06354
44 0.13321 0.10841 0.00996 -0.04855 0.12071 -0.13651
45 0.32938 0.19699 0.03899 0.07688 -0.06502 -0.26830
46 0.23233 -0.12059 0.02429 0.03442 0.13100 0.12466
47 -0.20437 0.03014 -0.02156 -0.14531 -0.33178 -0.02332
48 -0.04962 -0.01913 -0.00561 -0.08145 -0.16080 0.02003
49 -0.06640 0.04701 -0.00880 -0.02865 -0.01975 -0.07285
50 0.33292 -0.23423 0.04097 0.06377 0.03219 0.29126
51 0.05895 -0.07058 0.00356 -0.07043 -0.13043 0.07741
52 0.20959 -0.19055 0.02125 -0.09445 -0.07980 0.14912
53 -0.15001 0.21805 -0.01263 0.23297 0.28357 -0.11129
54 -0.07721 0.04767 -0.00851 -0.01212 -0.04020 -0.05199
55 0.01365 0.17394 -0.00185 0.02033 0.00340 0.13148
56 0.05568 0.17983 0.00279 0.16842 -0.02024 0.11187
57 -0.11734 -0.18013 -0.00857 -0.39004 0.04481 -0.08587
58 -0.00383 0.17510 -0.00142 -0.01976 0.00466 0.13283
59 -0.09719 0.14726 -0.00934 -0.35143 -0.02312 0.06014
60 0.06847 -0.20738 0.00741 0.24978 0.01779 -0.11824
61 0.00145 0.02730 -0.00010 0.00376 -0.00252 0.00889
62 -0.03016 -0.21905 0.00150 -0.12937 -0.08044 -0.21217
63 -0.01292 0.26829 -0.00557 -0.10987 0.10557 0.25758
31 32 33 34 35 36
P.Frequency 960.24 1098.07 1128.53 1180.45 1293.48 1293.86
1 -0.13470 -0.07099 -0.02413 -0.00206 0.00025 -0.00005
2 -0.02220 0.03690 0.07016 0.07315 0.00844 -0.00285
3 0.02391 -0.04793 -0.08823 0.05836 0.00642 -0.00393
4 0.09781 0.16001 0.03669 0.00321 -0.00063 -0.00155
5 -0.01665 0.04089 -0.09818 -0.10976 -0.00260 0.00105
6 0.02337 -0.04583 0.12355 -0.08811 -0.00199 0.00064
7 0.10764 -0.11982 0.02865 -0.00085 -0.00127 -0.00350
8 0.02430 -0.06257 0.05237 0.03285 -0.00213 0.00049
9 -0.02746 0.07394 -0.06434 0.02627 -0.00153 0.00145
10 -0.05924 0.02563 -0.00674 -0.00002 0.00160 0.00335
11 -0.01063 0.00157 -0.00328 0.00033 -0.00979 -0.00301
12 0.01152 -0.00137 0.00391 0.00030 -0.00316 0.00981
13 0.01589 0.00380 -0.00266 -0.00102 0.02182 -0.03936
14 0.00508 -0.00015 0.00188 -0.00029 0.02477 -0.03606
15 -0.00741 0.00103 -0.00230 -0.00013 0.04830 -0.08721
16 0.01600 0.00370 -0.00274 0.00109 -0.04628 -0.01429
17 0.00667 -0.00061 0.00161 -0.00036 0.10160 0.03042
18 -0.00621 0.00057 -0.00230 -0.00028 0.02208 0.00272
19 0.01298 0.00669 -0.00716 -0.00003 0.00399 0.01084
20 0.00244 0.00103 -0.00075 -0.00095 0.02180 0.04749
21 -0.00250 -0.00090 0.00069 -0.00039 -0.02043 -0.05994
22 -0.41522 0.05679 0.33887 0.00400 0.00079 0.00354
23 0.08183 -0.00996 -0.07025 -0.14681 -0.00967 0.00343
24 -0.11156 0.01476 0.09654 -0.11781 -0.00798 0.00405
25 -0.00158 -0.20342 -0.30008 0.27578 0.02830 -0.01289
26 0.07381 -0.00771 -0.12207 -0.13628 -0.01178 0.00364
27 -0.04623 0.00104 0.05633 0.04350 0.00528 -0.00248
28 0.00069 -0.20149 -0.29978 -0.27652 -0.02997 0.01285
29 0.02979 -0.00428 -0.03683 0.00636 0.00163 -0.00037
30 -0.08122 0.00454 0.12618 -0.14785 -0.01308 0.00693
31 0.20496 0.16606 -0.01550 -0.03857 0.07690 -0.02210
32 0.02604 0.02340 -0.10585 -0.17086 0.02297 -0.00596
33 -0.02696 -0.00840 0.11548 0.40835 -0.02647 0.00986
34 0.20183 0.16503 -0.01657 0.03592 -0.06994 0.04611
35 0.02567 0.00536 -0.09347 0.36252 -0.02094 0.01340
36 -0.02559 -0.01926 0.12960 -0.25145 0.02350 -0.01679
37 -0.03984 -0.00530 0.00378 0.00050 -0.10868 0.19831
38 -0.00974 -0.00439 -0.00393 0.00111 -0.14814 0.26102
39 -0.02576 -0.00629 -0.00369 0.00105 -0.12426 0.21378
40 -0.02926 -0.00585 0.00156 0.00138 -0.13792 0.23627
41 -0.01750 -0.00305 0.00113 0.00029 -0.00439 0.00440
42 0.00902 -0.01084 0.00871 0.00169 -0.16791 0.31765
43 0.01798 0.00324 -0.00080 -0.00129 0.00754 -0.00886
44 0.02217 0.00386 -0.00899 0.00040 -0.08837 0.13254
45 0.08136 0.00315 -0.00006 -0.00286 -0.21188 0.38302
46 -0.04070 -0.00557 0.00367 -0.00024 0.22663 0.07239
47 0.02642 0.00630 0.00419 0.00187 -0.28769 -0.08264
48 0.00355 0.00228 0.00314 0.00149 -0.23217 -0.06846
49 0.02011 0.00340 -0.00120 0.00131 0.00059 0.00203
50 -0.08394 -0.00489 0.00248 -0.00214 -0.44286 -0.13459
51 -0.00565 -0.00323 0.00870 0.00116 -0.07023 -0.00982
52 -0.02977 -0.00578 0.00219 -0.00240 0.27247 0.07870
53 -0.00659 0.01073 -0.00796 0.00266 -0.33456 -0.10846
54 0.01870 0.00085 0.00007 -0.00013 0.06992 0.02298
55 -0.02254 -0.00329 0.00913 0.00288 -0.04478 -0.09706
56 -0.01184 -0.00625 0.00933 0.00060 -0.02952 -0.07644
57 -0.00226 0.00666 -0.00808 -0.00019 0.09555 0.25615
58 -0.02261 -0.00357 0.00881 -0.00240 -0.02842 -0.09675
59 0.00377 -0.00561 0.00629 0.00112 -0.09594 -0.23792
60 0.01015 0.00759 -0.01023 -0.00004 0.04845 0.12368
61 -0.00295 0.00093 -0.00165 -0.00037 0.03057 0.07860
62 0.04304 0.01658 -0.01315 0.00360 -0.07898 -0.17316
63 -0.05273 -0.02017 0.01589 0.00171 0.07571 0.22300
37 38 39 40 41 42
P.Frequency 1301.57 1316.73 1406.67 1423.44 1459.27 1464.33
1 0.00043 -0.00077 0.09307 0.09497 0.00062 -0.00242
2 -0.00073 0.06030 -0.02439 0.01215 -0.00129 -0.00065
3 -0.00001 0.04862 0.03266 -0.01264 -0.00089 0.00116
4 -0.00186 -0.00017 0.06610 -0.10405 -0.00002 0.00615
5 0.00061 -0.01732 0.01765 -0.01624 0.00014 0.00025
6 -0.00035 -0.01409 -0.02012 0.01723 -0.00004 0.00003
7 -0.00475 0.00036 -0.00190 0.00162 0.00001 -0.00096
8 -0.00065 -0.02099 0.00945 -0.01186 0.00067 0.00034
9 0.00089 -0.01675 -0.01177 0.01488 0.00055 -0.00068
10 0.00541 0.00009 -0.00420 0.00514 -0.00003 -0.00001
11 0.00278 -0.00071 -0.00027 0.00049 0.00057 -0.00051
12 -0.00309 -0.00054 0.00025 -0.00044 0.00032 0.00061
13 -0.02251 -0.00523 0.00199 -0.00347 0.00178 -0.03022
14 -0.02131 -0.00629 -0.00141 0.00311 -0.03244 0.00726
15 -0.04483 -0.01018 -0.00061 0.00001 0.01342 0.01195
16 -0.02343 0.00497 0.00188 -0.00310 0.00031 -0.01587
17 0.04619 -0.00973 0.00035 -0.00057 0.00758 -0.00523
18 0.01106 -0.00375 0.00161 -0.00301 -0.03478 -0.00963
19 -0.01702 -0.00004 0.00172 -0.00125 -0.00196 0.04794
20 -0.06437 0.00045 0.00064 -0.00104 0.02988 -0.00571
21 0.07814 0.00019 -0.00097 0.00105 0.02420 0.00497
22 0.00204 0.00206 -0.39788 -0.23430 -0.00177 0.00513
23 -0.00025 -0.08236 0.14558 0.12274 0.00467 -0.00493
24 0.00164 -0.06654 -0.19219 -0.15905 0.00216 0.00274
25 0.00122 0.19726 -0.34366 -0.30694 -0.00375 0.00605
26 0.00100 -0.08954 0.11846 -0.04695 0.00314 0.00365
27 -0.00090 0.04316 0.09033 0.11131 -0.00118 -0.00274
28 0.00376 -0.19732 -0.33691 -0.30397 -0.00103 0.00791
29 0.00040 0.01757 -0.12132 -0.10610 -0.00189 0.00304
30 0.00038 -0.10045 -0.10378 0.06297 0.00168 -0.00604
31 -0.00421 0.56465 -0.35899 0.41388 -0.01315 -0.02474
32 -0.00049 0.16685 -0.11344 0.14565 -0.00386 -0.00673
33 0.00215 -0.20100 0.10985 -0.12920 0.00511 -0.00930
34 0.00227 -0.56388 -0.35885 0.41724 0.01281 -0.02656
35 -0.00025 -0.17380 -0.09268 0.10694 0.00194 0.00898
36 -0.00122 0.19360 0.12636 -0.16191 -0.00390 0.00456
37 0.11481 0.01962 -0.01209 0.03329 -0.22481 0.28693
38 0.14841 0.03976 0.00973 -0.01536 -0.04884 -0.20862
39 0.12612 0.03302 0.00481 -0.00545 -0.05763 -0.09845
40 0.14054 0.04098 0.00645 -0.01187 0.25876 0.11737
41 0.00734 0.00277 -0.00188 0.00302 0.09971 0.13351
42 0.17533 0.04896 0.01146 -0.01934 -0.00347 -0.25264
43 -0.00645 -0.00319 -0.00055 0.00311 -0.06233 -0.00018
44 0.08165 0.03025 0.01591 -0.03196 0.37026 -0.02238
45 0.21330 0.04275 0.00087 0.01288 -0.11622 0.19611
46 0.11869 -0.01769 -0.01344 0.03001 0.21740 0.19435
47 -0.14618 0.03548 -0.00435 0.00806 -0.06983 0.05992
48 -0.11369 0.02847 -0.00641 0.01292 -0.04200 0.09103
49 -0.00035 0.00161 -0.00080 0.00249 0.05542 0.01300
50 -0.21869 0.04167 -0.00213 -0.00494 -0.03029 -0.10937
51 -0.03722 0.02014 -0.01882 0.03316 0.39145 0.11239
52 0.14099 -0.03764 0.00928 -0.01281 -0.27207 0.00758
53 -0.16504 0.04245 -0.00786 0.01590 -0.00077 0.11721
54 0.02958 -0.00714 0.00175 -0.00550 0.10373 -0.07283
55 0.14827 -0.00171 -0.00350 0.00254 -0.24692 -0.33742
56 0.11425 -0.00001 -0.00242 0.00206 -0.10894 -0.11413
57 -0.35704 -0.00123 0.00229 -0.00718 0.08072 -0.33977
58 0.14099 0.00145 -0.00520 0.00100 0.26460 -0.38609
59 0.33320 -0.00204 -0.00209 0.00620 0.05059 0.33511
60 -0.18021 0.00077 0.00345 -0.00278 -0.11708 0.04777
61 -0.11066 0.00016 0.00098 -0.00079 0.00879 0.08566
62 0.24934 -0.00247 0.00131 0.00017 -0.33846 -0.13786
63 -0.31056 -0.00128 0.00026 0.00180 -0.28363 0.22012
43 44 45 46 47 48
P.Frequency 1464.62 1471.54 1472.52 1481.97 1490.30 1504.10
1 0.00037 -0.00005 0.00226 -0.00152 0.00100 -0.00295
2 0.00107 0.00150 0.00309 -0.00064 -0.03713 0.02883
3 0.00064 0.00088 -0.00338 0.00061 -0.03019 -0.03551
4 -0.00055 0.00014 -0.00465 0.00661 0.00029 0.03201
5 0.00005 -0.00132 -0.00365 -0.00123 -0.01730 -0.00307
6 0.00015 -0.00079 0.00466 0.00186 -0.01439 0.00463
7 0.00019 0.00000 0.00026 -0.00029 -0.00003 -0.00328
8 -0.00062 -0.00140 0.00046 -0.00010 0.00171 -0.00360
9 -0.00044 -0.00112 -0.00040 0.00021 0.00132 0.00436
10 0.00002 -0.00045 0.00122 -0.00885 -0.00001 0.00077
11 0.00009 0.00539 -0.00457 -0.00105 0.00001 0.00033
12 -0.00022 0.00477 0.00526 0.00054 0.00008 -0.00038
13 -0.03173 -0.01647 0.00048 -0.02802 -0.00067 0.00115
14 -0.00461 0.02184 -0.03863 0.00073 -0.00005 0.00149
15 0.01843 -0.00384 0.01598 0.01515 0.00009 -0.00148
16 0.04043 0.01346 -0.00098 -0.02877 0.00058 0.00096
17 0.02206 -0.00108 -0.00758 -0.01526 -0.00001 0.00108
18 -0.00488 0.02551 0.03850 -0.00062 0.00040 -0.00183
19 -0.00894 -0.00185 0.00918 -0.03169 0.00011 0.00024
20 -0.01243 0.03268 -0.00070 0.00229 -0.00002 -0.00006
21 -0.01193 0.02655 -0.00095 -0.00644 -0.00006 0.00011
22 -0.00111 -0.00053 -0.01074 -0.00289 -0.01307 -0.25044
23 -0.00632 -0.00479 0.00364 0.00001 0.54274 0.10429
24 -0.00636 -0.00451 -0.01141 0.00040 0.43599 -0.13784
25 -0.00393 0.00124 -0.00716 0.00642 0.37139 0.12920
26 -0.00463 -0.00510 -0.02988 -0.00263 0.23251 -0.55982
27 0.00331 0.00264 0.01075 -0.00070 -0.20329 0.13734
28 0.00192 -0.00029 -0.00346 0.00640 -0.37371 0.11867
29 0.00147 0.00143 -0.00271 0.00124 -0.15967 -0.01245
30 -0.00271 -0.00116 0.02833 0.00294 0.26746 0.57734
31 0.00605 0.00762 0.02353 -0.03087 0.03464 -0.15091
32 0.00125 0.00051 0.00916 -0.00625 -0.01369 -0.01825
33 -0.00102 -0.00122 -0.03975 -0.03320 0.02525 -0.23971
34 -0.00232 -0.00872 0.02469 -0.03120 -0.03362 -0.15574
35 -0.00260 0.00338 0.03754 0.03265 0.01628 0.23447
36 0.00084 -0.00041 -0.01699 -0.00134 -0.01833 -0.03615
37 0.21521 0.29457 -0.28116 0.24507 0.00578 0.00310
38 -0.24684 -0.06913 -0.07822 -0.23657 -0.00291 0.01476
39 -0.13318 -0.00710 -0.08671 -0.12362 -0.00118 0.01024
40 0.23056 -0.10328 0.34734 0.17936 0.00476 -0.02389
41 0.18500 0.00429 0.13830 0.16321 0.00313 -0.01338
42 -0.27197 -0.12720 -0.00657 -0.27286 -0.00347 0.01214
43 -0.02590 0.03887 -0.08068 -0.01344 -0.00030 0.00431
44 0.12654 -0.24111 0.47823 0.06799 0.00124 -0.02414
45 0.16076 0.18142 -0.13648 0.18788 0.00441 -0.00139
46 -0.29595 -0.29096 -0.26227 0.26181 -0.00828 0.00620
47 -0.22780 -0.00579 0.09165 0.17287 -0.00058 -0.01212
48 -0.27755 -0.05020 0.05416 0.21502 -0.00186 -0.01103
49 0.01737 -0.04132 -0.06611 -0.00407 -0.00056 0.00371
50 0.24185 0.11534 0.02973 -0.20929 0.00454 0.00511
51 0.06401 -0.30997 -0.46781 -0.00040 -0.00529 0.02433
52 -0.25933 0.14493 0.33374 0.16457 -0.00026 -0.02328
53 -0.30430 -0.10019 -0.00836 0.24623 -0.00279 -0.00828
54 0.28259 0.00380 -0.12567 -0.20938 0.00175 0.01382
55 0.18542 -0.29633 -0.06398 0.26934 0.00008 -0.00243
56 0.07549 -0.13411 -0.02133 0.09099 0.00008 -0.00085
57 0.03112 0.10148 -0.06732 0.25242 -0.00072 -0.00266
58 -0.04476 0.31258 -0.08608 0.25693 -0.00187 -0.00232
59 -0.09342 0.06872 0.06298 -0.26141 0.00034 0.00286
60 0.04612 -0.14412 0.01418 -0.01828 0.00067 0.00012
61 -0.02179 0.01082 0.01954 -0.06423 0.00024 0.00054
62 0.18841 -0.39939 -0.02577 0.13948 0.00031 -0.00085
63 0.08860 -0.33315 0.05919 -0.14291 0.00129 0.00067
49 50 51 52 53 54
P.Frequency 1526.43 2990.65 3010.07 3031.73 3032.80 3037.24
1 -0.00186 -0.00187 0.00018 0.00079 0.00020 -0.00504
2 0.01143 -0.00426 -0.00898 -0.00211 0.00273 0.00092
3 -0.01377 0.00498 -0.00742 0.00138 0.00292 -0.00139
4 -0.02548 -0.03046 -0.00127 -0.00116 -0.00009 0.00215
5 0.04622 0.03435 0.06882 0.00362 -0.00898 -0.00201
6 -0.05770 -0.04234 0.05598 -0.00099 -0.00822 0.00307
7 0.00438 0.00309 -0.00002 -0.00042 -0.00008 -0.00044
8 0.00574 0.00177 -0.00042 0.00005 -0.00007 -0.00027
9 -0.00709 -0.00213 -0.00030 -0.00003 -0.00007 0.00033
10 -0.00320 -0.00090 0.00000 0.00038 0.00006 0.00018
11 -0.00025 0.00014 0.00018 -0.00029 0.00054 0.00048
12 0.00022 -0.00020 0.00015 0.00011 0.00048 -0.00060
13 -0.00104 0.00076 -0.00177 -0.00923 -0.02022 0.00494
14 -0.00050 -0.00054 -0.00074 -0.01184 -0.01208 0.00664
15 0.00180 0.00272 -0.00493 -0.02155 -0.03281 0.00285
16 -0.00089 0.00093 0.00154 -0.01842 0.01400 0.00453
17 -0.00151 -0.00227 -0.00474 0.03477 -0.02262 -0.00266
18 0.00080 0.00112 0.00010 0.00708 -0.00383 -0.00532
19 0.00064 -0.00010 0.00004 -0.00089 -0.00031 -0.01212
20 0.00021 -0.00178 -0.00023 -0.00520 -0.00072 -0.02899
21 -0.00038 0.00229 -0.00021 0.00654 0.00309 0.03555
22 -0.11119 0.02717 -0.00035 0.00189 -0.00011 0.02825
23 0.04636 0.03700 -0.00345 0.00226 0.00099 0.03133
24 -0.06578 -0.04535 -0.00187 -0.00319 0.00077 -0.03819
25 0.06754 -0.00385 0.02146 -0.00364 -0.00842 0.01514
26 -0.23789 -0.00816 0.02755 -0.00584 -0.01070 0.02132
27 0.05473 -0.01486 0.08787 -0.01533 -0.03384 0.06153
28 0.06636 -0.00496 -0.02353 -0.00728 0.00638 0.01662
29 0.00034 0.01836 0.08951 0.02769 -0.02325 -0.06319
30 0.24251 0.00490 0.00768 0.00324 -0.00165 -0.00738
31 0.13483 0.17633 0.18274 0.01277 -0.02334 -0.01147
32 0.00372 -0.65859 -0.62198 -0.04689 0.07796 0.04259
33 0.60267 -0.08562 -0.06054 -0.00451 0.00779 0.00514
34 0.14626 0.15630 -0.16713 0.00311 0.02485 -0.01165
35 -0.58707 0.22431 -0.19755 0.00483 0.02972 -0.01580
36 0.12724 0.62059 -0.60656 0.01514 0.09038 -0.04521
37 0.01005 0.00682 -0.01224 -0.04918 -0.08079 0.00623
38 -0.01819 0.02527 -0.04399 -0.18423 -0.29522 0.01945
39 -0.01163 -0.03064 0.05379 0.22053 0.35603 -0.02048
40 0.01983 0.00706 -0.02177 -0.13834 -0.18030 0.04262
41 0.01327 -0.01601 0.04451 0.28800 0.36999 -0.08674
42 -0.01936 -0.00352 0.00976 0.06538 0.08196 -0.02079
43 -0.00220 -0.01938 0.05359 0.29506 0.49827 -0.10734
44 0.01646 -0.00275 0.00723 0.03648 0.06411 -0.01285
45 0.01239 0.00453 -0.00739 -0.03340 -0.05507 0.01037
46 0.00907 0.00646 0.01153 -0.07946 0.05390 0.00343
47 0.01379 0.02313 0.04157 -0.28606 0.19136 0.00602
48 0.01427 -0.02841 -0.05040 0.35292 -0.23533 -0.01029
49 -0.00133 -0.01903 -0.04874 0.47563 -0.33228 -0.08908
50 -0.01558 -0.00431 -0.00649 0.05103 -0.03520 -0.00832
51 -0.01271 0.00322 0.00665 -0.05847 0.04149 0.01001
52 0.01875 0.00522 0.02024 -0.18046 0.11425 0.03211
53 0.01562 0.00562 0.01885 -0.17163 0.10595 0.03111
54 -0.01535 0.01250 0.04190 -0.37747 0.23572 0.06539
55 0.00199 -0.01492 -0.00054 -0.04354 -0.00918 -0.22991
56 0.00030 0.02917 0.00092 0.08977 0.01872 0.46122
57 0.00421 0.00701 0.00056 0.01947 0.00564 0.10426
58 0.00081 -0.01405 0.00063 -0.03970 -0.01858 -0.21067
59 -0.00435 -0.01367 0.00064 -0.03964 -0.01716 -0.20556
60 0.00119 -0.02833 0.00091 -0.08531 -0.04031 -0.44006
61 -0.00054 0.03268 -0.00043 0.09354 0.03155 0.58367
62 0.00422 0.00491 -0.00008 0.01235 0.00496 0.08114
63 -0.00330 -0.00484 0.00014 -0.01165 -0.00336 -0.07686
55 56 57 58 59 60
P.Frequency 3039.97 3084.84 3088.49 3092.79 3092.91 3095.66
1 0.04808 -0.00007 0.00137 0.00161 0.00142 0.00868
2 0.00131 0.00188 0.00245 0.00709 0.00478 0.04494
3 -0.00024 0.00186 -0.00414 -0.00742 -0.00756 -0.05595
4 -0.00104 -0.00001 0.00030 0.00022 0.00021 -0.00167
5 0.00079 -0.00123 -0.00058 0.00008 -0.00059 0.00287
6 -0.00081 -0.00104 0.00068 0.00052 -0.00010 -0.00384
7 0.00018 0.00003 0.00030 -0.00000 0.00001 -0.00018
8 0.00003 0.00002 0.00002 0.00006 -0.00009 -0.00024
9 -0.00003 -0.00000 -0.00000 0.00008 -0.00006 0.00028
10 -0.00020 -0.00003 -0.00076 -0.00005 -0.00009 0.00049
11 0.00003 0.00002 -0.00030 -0.00058 0.00001 -0.00004
12 -0.00005 0.00003 0.00031 0.00018 0.00059 0.00009
13 0.00168 0.04503 -0.05177 0.03051 -0.01600 0.01054
14 0.00171 0.02218 -0.01073 -0.07384 0.00688 -0.00338
15 0.00040 -0.03207 0.03004 0.01761 0.00540 -0.00408
16 0.00163 -0.04838 -0.05083 -0.00788 0.02783 0.01022
17 -0.00042 -0.02992 -0.02650 -0.00759 -0.00197 0.00458
18 -0.00138 0.02731 0.00999 0.00704 0.07698 0.00328
19 -0.00100 0.00040 0.01913 -0.02489 -0.02010 0.04519
20 -0.00309 0.00331 -0.00376 0.00505 -0.00633 -0.00301
21 0.00378 0.00290 0.00512 0.00056 -0.00785 0.00762
22 -0.32056 0.00097 -0.02450 -0.04495 -0.03898 -0.29902
23 -0.35432 0.00146 -0.02655 -0.04802 -0.04189 -0.31799
24 0.43119 -0.00101 0.03205 0.05863 0.05062 0.38655
25 -0.11693 -0.00488 0.00521 0.01039 0.01240 0.09337
26 -0.16101 -0.00626 0.00725 0.01486 0.01697 0.12762
27 -0.47916 -0.01928 0.01907 0.03767 0.04548 0.33760
28 -0.13043 0.00466 0.00294 0.01503 0.00937 0.10225
29 0.49800 -0.01715 -0.00984 -0.05203 -0.03217 -0.35021
30 0.05327 -0.00151 -0.00212 -0.00749 -0.00528 -0.05095
31 0.00483 -0.00263 -0.00220 -0.00055 -0.00244 0.01072
32 -0.01058 0.01056 0.01010 0.00367 0.00929 -0.03613
33 -0.00106 0.00075 0.00091 0.00080 0.00150 -0.00353
34 0.00402 0.00261 -0.00174 -0.00203 -0.00001 0.01033
35 0.00287 0.00351 -0.00285 -0.00359 -0.00084 0.01180
36 0.00837 0.01154 -0.00921 -0.00873 -0.00155 0.03671
37 0.00084 -0.06038 0.04708 0.08757 0.00189 -0.00272
38 0.00256 -0.27479 0.23224 0.29948 0.02307 -0.02020
39 -0.00251 0.34455 -0.28962 -0.39519 -0.02697 0.02384
40 0.00977 -0.01745 0.06631 -0.29204 0.05576 -0.03237
41 -0.01964 0.06603 -0.17012 0.62905 -0.12618 0.07431
42 -0.00485 0.00718 -0.03470 0.16431 -0.03042 0.01800
43 -0.03014 -0.46520 0.51210 -0.16175 0.13522 -0.09248
44 -0.00353 -0.05813 0.06802 -0.03945 0.02006 -0.01346
45 0.00302 0.03281 -0.03695 0.01915 -0.01026 0.00678
46 0.00042 0.06353 0.03898 0.01942 0.08832 -0.00155
47 0.00017 0.29634 0.20264 0.08399 0.33110 -0.01468
48 -0.00071 -0.35184 -0.24238 -0.09827 -0.37265 0.01890
49 -0.02657 0.49762 0.50307 0.06819 -0.14911 -0.09139
50 -0.00255 0.03369 0.03489 0.00325 -0.01404 -0.00631
51 0.00291 -0.05713 -0.06258 -0.00692 0.03741 0.01252
52 0.00712 0.02230 0.07204 0.00720 -0.27309 -0.03056
53 0.00717 0.02843 0.08177 0.00729 -0.29432 -0.03396
54 0.01452 0.08033 0.18366 0.02028 -0.59181 -0.07097
55 -0.02493 0.01369 -0.05198 0.05207 -0.00332 -0.07788
56 0.04989 -0.02691 0.11722 -0.11944 -0.00577 0.18282
57 0.01126 -0.00469 0.02508 -0.02408 -0.00242 0.03757
58 -0.02275 -0.01484 -0.04583 0.01676 0.05377 -0.07807
59 -0.02221 -0.01297 -0.04965 0.02292 0.05438 -0.08413
60 -0.04748 -0.03142 -0.10917 0.05068 0.12583 -0.19134
61 0.06016 -0.00363 -0.13124 0.23120 0.19163 -0.39024
62 0.00827 0.00035 -0.02134 0.03738 0.02871 -0.06245
63 -0.00783 0.00129 0.02110 -0.03517 -0.03113 0.06215
61 62 63
P.Frequency 3097.02 3100.87 3105.37
1 0.00577 0.00034 -0.00141
2 0.02911 -0.00510 0.06824
3 -0.03602 -0.00606 0.05444
4 -0.00140 0.00000 -0.00025
5 0.00227 -0.00061 0.01086
6 -0.00298 -0.00054 0.00869
7 0.00028 0.00002 0.00001
8 -0.00015 -0.00009 -0.00023
9 0.00020 -0.00006 -0.00018
10 -0.00090 -0.00008 -0.00002
11 0.00018 0.00061 0.00006
12 -0.00032 0.00051 0.00006
13 -0.01495 -0.00620 -0.00217
14 0.02016 0.00479 0.00082
15 -0.00298 0.00147 0.00176
16 -0.01542 0.00456 0.00130
17 -0.00140 0.00163 0.00150
18 -0.02170 0.00531 0.00087
19 -0.06192 -0.00663 -0.00034
20 0.00346 0.06736 0.00569
21 -0.01339 0.05356 0.00458
22 -0.19437 -0.00653 -0.00185
23 -0.20654 -0.00825 0.01170
24 0.25110 0.00744 0.01287
25 0.05984 0.01641 -0.16177
26 0.08168 0.01983 -0.19211
27 0.21530 0.06133 -0.60707
28 0.06611 -0.01388 0.18029
29 -0.22544 0.04925 -0.63539
30 -0.03298 0.00397 -0.05689
31 0.00885 -0.00153 0.02922
32 -0.03210 0.00463 -0.09133
33 -0.00319 0.00071 -0.01088
34 0.00840 0.00135 -0.02628
35 0.01042 0.00178 -0.03055
36 0.03217 0.00479 -0.08652
37 -0.02307 -0.00085 0.00268
38 -0.07377 0.00149 0.01312
39 0.09784 0.00043 -0.01558
40 0.08638 0.03036 0.01106
41 -0.18979 -0.06835 -0.02518
42 -0.04970 -0.01741 -0.00583
43 0.11851 0.04525 0.01210
44 0.02112 0.00745 0.00184
45 -0.01070 -0.00343 -0.00075
46 -0.02471 0.00267 -0.00186
47 -0.08706 0.00957 -0.00851
48 0.09746 -0.00914 0.01100
49 0.12863 -0.02999 -0.00334
50 0.01016 -0.00187 -0.00003
51 -0.02176 0.00517 0.00067
52 0.08371 -0.02739 -0.00989
53 0.09259 -0.03027 -0.01041
54 0.18585 -0.06129 -0.02227
55 0.10925 0.29755 0.02471
56 -0.25640 -0.60815 -0.05050
57 -0.05339 -0.10990 -0.00906
58 0.12378 -0.25369 -0.02180
59 0.13144 -0.22333 -0.01930
60 0.29870 -0.54139 -0.04693
61 0.51594 0.03643 0.00117
62 0.08284 0.02002 0.00143
63 -0.08329 0.00551 0.00071
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.035 0.017 0.020
2 -0.000 || 0.004 -0.041 0.046
3 -0.000 || 0.006 -0.037 -0.015
4 0.000 || -0.024 -0.010 -0.025
5 0.000 || 0.041 -0.012 -0.027
6 0.000 || -0.002 -0.048 -0.042
7 59.403 || -0.005 0.004 0.020
8 75.623 || -0.010 0.211 0.162
9 110.548 || 0.131 0.014 -0.000
10 137.368 || -0.009 0.017 0.007
11 156.796 || 0.006 -0.019 -0.012
12 165.639 || -0.013 -0.005 -0.007
13 194.012 || -0.014 -0.019 0.014
14 203.504 || -0.083 -0.047 0.053
15 222.064 || -0.221 -0.045 0.056
16 254.598 || -0.004 -0.168 -0.142
17 295.508 || -0.023 0.519 0.357
18 305.297 || -0.112 0.235 -0.406
19 376.875 || -0.056 -0.045 0.060
20 602.715 || 0.061 0.048 -0.061
21 681.797 || -0.007 0.418 0.361
22 692.494 || -0.119 0.231 -0.260
23 692.753 || 0.098 -0.187 0.214
24 730.772 || -0.633 -0.023 -0.003
25 763.785 || -0.006 0.634 0.537
26 780.555 || 0.233 -0.501 0.582
27 822.619 || -0.009 -0.015 -0.009
28 868.237 || 0.013 -1.152 -0.986
29 869.716 || -0.126 0.966 -1.134
30 884.431 || 1.637 0.040 -0.020
31 960.243 || -1.470 -0.407 0.469
32 1098.069 || 2.130 0.781 -0.919
33 1128.530 || -0.803 -0.602 0.733
34 1180.454 || 0.014 -0.229 -0.172
35 1293.484 || 0.157 -0.922 -0.314
36 1293.858 || 0.347 -0.250 0.891
37 1301.571 || 0.537 0.269 -0.301
38 1316.727 || 0.001 0.154 0.134
39 1406.665 || 0.131 0.114 -0.136
40 1423.444 || -0.799 -0.102 0.106
41 1459.273 || -0.002 -0.045 -0.033
42 1464.333 || 0.038 0.007 -0.006
43 1464.616 || -0.005 0.029 0.027
44 1471.537 || -0.019 0.192 0.174
45 1472.518 || -0.155 0.181 -0.203
46 1481.971 || 0.446 0.041 -0.021
47 1490.299 || -0.007 0.308 0.248
48 1504.096 || -0.072 -0.161 0.198
49 1526.433 || 0.258 -0.056 0.060
50 2990.649 || -0.136 0.592 -0.727
51 3010.067 || -0.019 0.685 0.547
52 3031.730 || -0.152 0.116 -0.037
53 3032.798 || -0.034 -0.278 -0.256
54 3037.239 || -0.142 -0.174 0.230
55 3039.972 || 0.750 0.079 -0.072
56 3084.838 || -0.024 -0.026 -0.005
57 3088.487 || -0.657 -0.305 0.326
58 3092.794 || -0.030 -0.494 0.125
59 3092.908 || -0.073 0.023 0.481
60 3095.658 || 0.577 0.440 -0.518
61 3097.018 || -0.606 0.455 -0.638
62 3100.865 || -0.056 0.451 0.353
63 3105.366 || -0.024 0.750 0.604
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000083 0.002 0.081 0.039
2 -0.000 || 0.000162 0.004 0.158 0.076
3 -0.000 || 0.000071 0.002 0.069 0.033
4 0.000 || 0.000057 0.001 0.055 0.027
5 0.000 || 0.000112 0.003 0.109 0.052
6 0.000 || 0.000174 0.004 0.170 0.082
7 59.403 || 0.000019 0.000 0.018 0.009
8 75.623 || 0.003077 0.071 2.999 1.441
9 110.548 || 0.000751 0.017 0.732 0.352
10 137.368 || 0.000018 0.000 0.017 0.008
11 156.796 || 0.000023 0.001 0.023 0.011
12 165.639 || 0.000011 0.000 0.011 0.005
13 194.012 || 0.000034 0.001 0.033 0.016
14 203.504 || 0.000515 0.012 0.502 0.241
15 222.064 || 0.002342 0.054 2.283 1.097
16 254.598 || 0.002091 0.048 2.039 0.979
17 295.508 || 0.017215 0.397 16.782 8.062
18 305.297 || 0.010057 0.232 9.804 4.710
19 376.875 || 0.000379 0.009 0.370 0.178
20 602.715 || 0.000422 0.010 0.412 0.198
21 681.797 || 0.013216 0.305 12.884 6.189
22 692.494 || 0.005861 0.135 5.714 2.745
23 692.753 || 0.003916 0.090 3.818 1.834
24 730.772 || 0.017418 0.402 16.980 8.157
25 763.785 || 0.029928 0.690 29.175 14.016
26 780.555 || 0.027927 0.644 27.224 13.079
27 822.619 || 0.000017 0.000 0.016 0.008
28 868.237 || 0.099657 2.299 97.151 46.672
29 869.716 || 0.096910 2.236 94.472 45.385
30 884.431 || 0.116269 2.682 113.345 54.452
31 960.243 || 0.110365 2.546 107.590 51.687
32 1098.069 || 0.259770 5.993 253.236 121.656
33 1128.530 || 0.066926 1.544 65.243 31.343
34 1180.454 || 0.003557 0.082 3.467 1.666
35 1293.484 || 0.042194 0.973 41.133 19.760
36 1293.858 || 0.042340 0.977 41.275 19.829
37 1301.571 || 0.019549 0.451 19.058 9.155
38 1316.727 || 0.001804 0.042 1.759 0.845
39 1406.665 || 0.002095 0.048 2.042 0.981
40 1423.444 || 0.028604 0.660 27.885 13.396
41 1459.273 || 0.000134 0.003 0.131 0.063
42 1464.333 || 0.000067 0.002 0.065 0.031
43 1464.616 || 0.000070 0.002 0.068 0.033
44 1471.537 || 0.002926 0.067 2.852 1.370
45 1472.518 || 0.004245 0.098 4.138 1.988
46 1481.971 || 0.008717 0.201 8.498 4.082
47 1490.299 || 0.006799 0.157 6.628 3.184
48 1504.096 || 0.003044 0.070 2.968 1.426
49 1526.433 || 0.003186 0.074 3.106 1.492
50 2990.649 || 0.038879 0.897 37.902 18.208
51 3010.067 || 0.033362 0.770 32.523 15.624
52 3031.730 || 0.001643 0.038 1.601 0.769
53 3032.798 || 0.006251 0.144 6.094 2.928
54 3037.239 || 0.004485 0.103 4.373 2.101
55 3039.972 || 0.024860 0.574 24.235 11.643
56 3084.838 || 0.000054 0.001 0.053 0.025
57 3088.487 || 0.027342 0.631 26.654 12.805
58 3092.794 || 0.011302 0.261 11.017 5.293
59 3092.908 || 0.010294 0.237 10.035 4.821
60 3095.658 || 0.034500 0.796 33.632 16.157
61 3097.018 || 0.042543 0.981 41.473 19.924
62 3100.865 || 0.014357 0.331 13.996 6.724
63 3105.366 || 0.040227 0.928 39.216 18.839
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 19518.8s wall: 19581.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 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
Si 6-311++G(2d,2p) 15 37 7s6p2d
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 14.000 2.457
5 6.000 2.096
6 6.000 2.096
7 6.000 2.096
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
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 -5.79760053 -1.04966259 1.14955661 2.096
2 -2.97528183 -1.33206979 1.57247428 2.096
3 -1.65079900 0.15511771 -0.23534436 1.576
4 1.48079398 0.38555186 -0.43816792 2.457
5 2.82598688 1.69678768 2.57959707 2.096
6 2.91865103 -2.79953589 -1.08871129 2.096
7 2.04457289 2.59880673 -3.13723567 2.096
8 -6.84634542 -2.17757014 2.52088187 1.172
9 -6.31089076 -1.67790126 -0.74330746 1.172
10 -6.36479488 0.91971093 1.35195382 1.172
11 -2.43047116 -3.32083789 1.39362167 1.172
12 -2.48458690 -0.72477917 3.48928446 1.172
13 2.50973600 0.43368416 4.17888305 1.172
14 1.98289059 3.52187904 3.03730522 1.172
15 4.86391697 1.97081595 2.40827673 1.172
16 2.59901757 -4.12206339 0.46110943 1.172
17 4.95959338 -2.63756815 -1.34561455 1.172
18 2.13350382 -3.63193725 -2.80389267 1.172
19 1.16639227 4.42915539 -2.78099709 1.172
20 1.24813230 1.84646219 -4.88308225 1.172
21 4.06096395 2.90889564 -3.44004085 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 85, 0 ) 0
2 ( 56, 0 ) 0
3 ( 22, 0 ) 0
4 ( 33, 0 ) 0
5 ( 76, 0 ) 0
6 ( 74, 0 ) 0
7 ( 74, 0 ) 0
8 ( 32, 0 ) 0
9 ( 30, 0 ) 0
10 ( 29, 0 ) 0
11 ( 30, 0 ) 0
12 ( 30, 0 ) 0
13 ( 32, 0 ) 0
14 ( 33, 0 ) 0
15 ( 31, 0 ) 0
16 ( 33, 0 ) 0
17 ( 31, 0 ) 0
18 ( 30, 0 ) 0
19 ( 32, 0 ) 0
20 ( 30, 0 ) 0
21 ( 31, 0 ) 0
number of -cosmo- surface points = 854
molecular surface = 179.130 angstrom**2
molecular volume = 115.372 angstrom**3
G(cav/disp) = 1.756 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 : 66
Alpha electrons : 33
Beta electrons : 33
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: 351
number of shells: 165
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 13.0 434
Si 1.10 88 16.0 590
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 1012
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C5H14O1Si1 charge=0 mult=1
Time after variat. SCF: 21758.3
Time prior to 1st pass: 21758.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245822
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -563.8915682320 -9.68D+02 8.07D-07 3.81D-10 21783.1
d= 0,ls=0.0,diis 2 -563.8915682321 -6.91D-11 6.44D-07 1.25D-09 21808.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242374
Stack Space remaining (MW): 62.26 62256684
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -563.8980498180 -6.48D-03 7.46D-04 3.32D-03 21836.9
d= 0,ls=0.0,diis 2 -563.8988233551 -7.74D-04 1.25D-04 1.75D-03 21865.9
d= 0,ls=0.0,diis 3 -563.8989583046 -1.35D-04 5.19D-05 7.64D-04 21894.6
d= 0,ls=0.0,diis 4 -563.8990188997 -6.06D-05 1.72D-05 3.06D-05 21923.6
d= 0,ls=0.0,diis 5 -563.8990215737 -2.67D-06 5.77D-06 5.21D-06 21952.4
d= 0,ls=0.0,diis 6 -563.8990221311 -5.57D-07 4.94D-06 1.67D-07 21981.4
Total DFT energy = -563.899022131129
One electron energy = -1575.945248832082
Coulomb energy = 669.261390757775
Exchange-Corr. energy = -62.078841777846
Nuclear repulsion energy = 404.540971407971
COSMO energy = 0.322706313053
Numeric. integr. density = 65.999993072446
Total iterative time = 223.1s
COSMO solvation results
-----------------------
gas phase energy = -563.891568232113
sol phase energy = -563.899022131129
(electrostatic) solvation energy = 0.007453899016 ( 4.68 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-6.609622D+01
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.646515 4 Si s 88 0.417626 4 Si s
Vector 2 Occ=2.000000D+00 E=-1.911992D+01
MO Center= -8.7D-01, 8.2D-02, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552742 3 O s 60 0.463115 3 O s
68 0.042975 3 O s 72 -0.029156 3 O s
Vector 3 Occ=2.000000D+00 E=-1.022159D+01
MO Center= -1.6D+00, -7.0D-01, 8.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565316 2 C s 31 0.453073 2 C s
39 0.088235 2 C s 109 -0.025789 4 Si s
Vector 4 Occ=2.000000D+00 E=-1.016084D+01
MO Center= -3.1D+00, -5.6D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565154 1 C s 2 0.453099 1 C s
10 0.067219 1 C s 6 0.031515 1 C s
Vector 5 Occ=2.000000D+00 E=-1.014439D+01
MO Center= 1.1D+00, 1.4D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565157 7 C s 184 0.453074 7 C s
192 0.069494 7 C s 188 0.028218 7 C s
Vector 6 Occ=2.000000D+00 E=-1.014357D+01
MO Center= 1.5D+00, -1.5D+00, -5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565163 6 C s 155 0.453059 6 C s
163 0.070423 6 C s 159 0.027959 6 C s
Vector 7 Occ=2.000000D+00 E=-1.014353D+01
MO Center= 1.5D+00, 9.0D-01, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.565163 5 C s 126 0.453059 5 C s
134 0.070496 5 C s 130 0.027940 5 C s
Vector 8 Occ=2.000000D+00 E=-5.266127D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.566471 4 Si s 90 0.540473 4 Si s
89 -0.304227 4 Si s 88 -0.117009 4 Si s
93 0.046275 4 Si s 109 0.026056 4 Si s
92 0.025109 4 Si s
Vector 9 Occ=2.000000D+00 E=-3.625969D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.683426 4 Si px 94 0.401220 4 Si px
100 0.063926 4 Si px 98 0.057446 4 Si py
99 -0.052078 4 Si pz 95 0.033731 4 Si py
96 -0.030581 4 Si pz 109 0.029205 4 Si s
Vector 10 Occ=2.000000D+00 E=-3.623619D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.532369 4 Si pz 98 -0.428931 4 Si py
96 0.312654 4 Si pz 95 -0.251907 4 Si py
97 0.076652 4 Si px 102 0.049058 4 Si pz
94 0.045006 4 Si px 101 -0.039528 4 Si py
109 0.026284 4 Si s
Vector 11 Occ=2.000000D+00 E=-3.623466D+00
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.534849 4 Si py 99 0.432656 4 Si pz
95 0.314076 4 Si py 96 0.254066 4 Si pz
101 0.048946 4 Si py 102 0.039594 4 Si pz
Vector 12 Occ=2.000000D+00 E=-1.009390D+00
MO Center= -9.0D-01, -5.6D-02, 4.6D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.507304 3 O s 68 0.386806 3 O s
60 -0.173490 3 O s 35 0.141420 2 C s
93 0.129495 4 Si s 59 -0.112584 3 O s
39 0.083526 2 C s 72 -0.072523 3 O s
31 -0.063644 2 C s 91 -0.056665 4 Si s
Vector 13 Occ=2.000000D+00 E=-7.531178D-01
MO Center= -2.1D+00, -5.0D-01, 5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.331190 1 C s 35 0.289827 2 C s
68 -0.145167 3 O s 10 0.135881 1 C s
64 -0.131895 3 O s 2 -0.124066 1 C s
93 -0.118319 4 Si s 31 -0.101774 2 C s
92 -0.086550 4 Si s 1 -0.083216 1 C s
Vector 14 Occ=2.000000D+00 E=-7.115230D-01
MO Center= 1.1D+00, 2.2D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.241960 7 C s 130 0.232095 5 C s
159 0.232479 6 C s 92 0.191580 4 Si s
91 -0.109620 4 Si s 134 0.109726 5 C s
163 0.109837 6 C s 192 0.110121 7 C s
6 0.101737 1 C s 184 -0.088925 7 C s
Vector 15 Occ=2.000000D+00 E=-6.814060D-01
MO Center= 1.2D+00, 7.7D-01, -9.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.360930 7 C s 159 -0.195170 6 C s
130 -0.189304 5 C s 192 0.136627 7 C s
184 -0.131086 7 C s 183 -0.087161 7 C s
343 0.086156 21 H s 323 0.085288 19 H s
333 0.085308 20 H s 163 -0.074164 6 C s
Vector 16 Occ=2.000000D+00 E=-6.798714D-01
MO Center= 1.5D+00, -3.0D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.323882 5 C s 159 -0.320001 6 C s
134 0.119462 5 C s 163 -0.118079 6 C s
126 -0.117042 5 C s 155 0.115648 6 C s
125 -0.077836 5 C s 154 0.076908 6 C s
273 0.076507 14 H s 283 0.076319 15 H s
Vector 17 Occ=2.000000D+00 E=-6.171653D-01
MO Center= -2.0D+00, -4.9D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.308955 2 C s 6 -0.270785 1 C s
93 -0.140686 4 Si s 68 -0.138646 3 O s
64 -0.108549 3 O s 31 -0.106071 2 C s
10 -0.102215 1 C s 243 0.097222 11 H s
253 0.097090 12 H s 2 0.096429 1 C s
Vector 18 Occ=2.000000D+00 E=-5.190176D-01
MO Center= -7.7D-01, -2.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.235904 3 O px 69 0.226639 3 O px
93 0.226713 4 Si s 92 0.214612 4 Si s
61 0.160598 3 O px 38 0.147748 2 C pz
109 0.145785 4 Si s 91 -0.143227 4 Si s
37 -0.119265 2 C py 34 0.102399 2 C pz
Vector 19 Occ=2.000000D+00 E=-4.735815D-01
MO Center= -1.7D+00, -5.7D-01, 6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.180901 2 C py 38 0.146045 2 C pz
243 -0.139462 11 H s 253 0.139415 12 H s
33 0.128304 2 C py 66 0.119871 3 O py
8 0.110528 1 C py 70 0.109006 3 O py
34 0.103596 2 C pz 242 -0.099444 11 H s
Vector 20 Occ=2.000000D+00 E=-4.321892D-01
MO Center= 6.8D-01, 1.6D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.293574 4 Si s 109 0.208836 4 Si s
91 -0.150922 4 Si s 161 0.132397 6 C py
133 -0.122160 5 C pz 103 0.111355 4 Si px
165 0.105317 6 C py 137 -0.097803 5 C pz
138 -0.097792 5 C s 167 -0.097506 6 C s
Vector 21 Occ=2.000000D+00 E=-4.262464D-01
MO Center= -8.1D-01, -2.3D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.185125 2 C px 7 0.172368 1 C px
109 0.157331 4 Si s 67 -0.146074 3 O pz
71 -0.128730 3 O pz 32 -0.125498 2 C px
3 0.119908 1 C px 66 0.116602 3 O py
40 -0.110780 2 C px 70 0.102474 3 O py
Vector 22 Occ=2.000000D+00 E=-4.113976D-01
MO Center= 9.0D-01, 7.3D-01, -8.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.165010 7 C py 333 -0.157026 20 H s
323 0.155812 19 H s 191 0.134407 7 C pz
186 0.119299 7 C py 332 -0.110333 20 H s
322 0.109524 19 H s 194 0.107384 7 C py
187 0.097191 7 C pz 162 0.092449 6 C pz
Vector 23 Occ=2.000000D+00 E=-4.053270D-01
MO Center= 1.1D+00, -2.2D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.161224 6 C pz 132 0.157149 5 C py
273 0.153430 14 H s 313 0.153082 18 H s
158 -0.116442 6 C pz 128 0.113639 5 C py
272 0.108969 14 H s 312 0.108712 18 H s
166 -0.106354 6 C pz 136 0.103377 5 C py
Vector 24 Occ=2.000000D+00 E=-4.046925D-01
MO Center= -1.4D-01, -2.1D-02, 2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.150680 8 H s 189 0.139044 7 C px
92 -0.135247 4 Si s 343 0.129204 21 H s
9 0.115724 1 C pz 212 0.109098 8 H s
160 0.104216 6 C px 283 0.104055 15 H s
303 0.104005 17 H s 131 0.103126 5 C px
Vector 25 Occ=2.000000D+00 E=-3.940608D-01
MO Center= 1.0D+00, -2.7D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.167713 6 C px 131 0.166229 5 C px
303 -0.158606 17 H s 283 0.156422 15 H s
156 -0.120432 6 C px 127 0.119394 5 C px
164 -0.116036 6 C px 135 0.115020 5 C px
302 -0.112986 17 H s 282 0.111356 15 H s
Vector 26 Occ=2.000000D+00 E=-3.877867D-01
MO Center= 9.5D-01, 5.7D-01, -6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.207190 7 C px 343 0.173887 21 H s
193 0.154342 7 C px 185 0.147766 7 C px
342 0.129208 21 H s 36 -0.107840 2 C px
131 -0.098007 5 C px 283 -0.095598 15 H s
160 -0.093578 6 C px 303 -0.091739 17 H s
Vector 27 Occ=2.000000D+00 E=-3.827959D-01
MO Center= 1.2D+00, 2.0D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.165733 6 C pz 132 0.156636 5 C py
166 0.127472 6 C pz 190 -0.126878 7 C py
263 -0.124125 13 H s 293 0.123626 16 H s
273 0.121989 14 H s 313 -0.122211 18 H s
136 0.120896 5 C py 158 0.118723 6 C pz
Vector 28 Occ=2.000000D+00 E=-3.759355D-01
MO Center= -1.5D+00, -3.1D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.173133 8 H s 9 0.162797 1 C pz
8 -0.133019 1 C py 92 0.127196 4 Si s
212 0.122803 8 H s 5 0.117434 1 C pz
65 -0.115580 3 O px 69 -0.116008 3 O px
13 0.113861 1 C pz 233 -0.103895 10 H s
Vector 29 Occ=2.000000D+00 E=-3.711965D-01
MO Center= -1.6D+00, -3.0D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.164690 1 C py 223 -0.157029 9 H s
233 0.155789 10 H s 9 0.134613 1 C pz
66 -0.122203 3 O py 70 -0.119393 3 O py
4 0.118006 1 C py 222 -0.114934 9 H s
12 0.113663 1 C py 232 0.113994 10 H s
Vector 30 Occ=2.000000D+00 E=-3.234966D-01
MO Center= -5.9D-01, 1.4D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.234936 3 O px 65 0.209770 3 O px
7 0.160031 1 C px 61 0.143485 3 O px
72 -0.141981 3 O s 191 -0.138649 7 C pz
36 -0.133973 2 C px 93 0.131089 4 Si s
11 0.114171 1 C px 190 0.113477 7 C py
Vector 31 Occ=2.000000D+00 E=-3.172867D-01
MO Center= 1.7D-01, -2.1D-01, 2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.151627 6 C py 104 -0.141561 4 Si py
133 0.134998 5 C pz 70 -0.132962 3 O py
66 -0.130774 3 O py 165 0.124704 6 C py
105 -0.114318 4 Si pz 137 0.111460 5 C pz
71 -0.107818 3 O pz 67 -0.105882 3 O pz
Vector 32 Occ=2.000000D+00 E=-2.947524D-01
MO Center= 4.7D-01, 3.1D-01, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.175551 2 C s 191 -0.161943 7 C pz
69 -0.147583 3 O px 14 -0.137699 1 C s
71 -0.137413 3 O pz 195 -0.137909 7 C pz
65 -0.135134 3 O px 190 0.132611 7 C py
67 -0.127155 3 O pz 105 0.126861 4 Si pz
Vector 33 Occ=2.000000D+00 E=-2.750922D-01
MO Center= -3.3D-02, -1.8D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.240855 3 O py 66 0.234994 3 O py
71 0.193979 3 O pz 67 0.189500 3 O pz
62 0.162828 3 O py 161 0.141054 6 C py
133 0.132221 5 C pz 63 0.131296 3 O pz
165 0.116526 6 C py 137 0.109470 5 C pz
Vector 34 Occ=0.000000D+00 E=-1.204540D-02
MO Center= 6.8D-01, 3.1D-02, -3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.644102 4 Si s 14 1.653412 1 C s
305 -1.044334 17 H s 285 -1.037189 15 H s
345 -0.970856 21 H s 110 0.935025 4 Si px
275 -0.835729 14 H s 315 -0.838141 18 H s
265 -0.827753 13 H s 295 -0.826646 16 H s
Vector 35 Occ=0.000000D+00 E= 4.764498D-03
MO Center= -1.8D+00, -3.7D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.478542 1 C s 109 -4.252980 4 Si s
110 -1.316726 4 Si px 345 1.298932 21 H s
215 -1.291358 8 H s 235 -1.088259 10 H s
305 1.093534 17 H s 285 1.083477 15 H s
225 -1.077181 9 H s 44 0.897501 2 C px
Vector 36 Occ=0.000000D+00 E= 9.416301D-03
MO Center= 7.9D-02, 1.9D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.641699 7 C s 14 1.975645 1 C s
325 -1.548318 19 H s 43 -1.515165 2 C s
335 -1.492906 20 H s 295 1.302173 16 H s
112 -1.259202 4 Si pz 265 1.229460 13 H s
167 -1.169882 6 C s 111 1.100617 4 Si py
Vector 37 Occ=0.000000D+00 E= 9.996328D-03
MO Center= 5.9D-01, -2.4D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.804226 5 C s 167 -2.718403 6 C s
275 -1.701480 14 H s 315 1.680686 18 H s
285 -0.938435 15 H s 265 -0.928017 13 H s
225 0.910929 9 H s 305 0.876085 17 H s
111 0.870190 4 Si py 235 -0.826868 10 H s
Vector 38 Occ=0.000000D+00 E= 2.871512D-02
MO Center= 4.4D-01, -8.0D-02, 1.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.736367 4 Si s 43 -5.125086 2 C s
14 4.234642 1 C s 196 -4.179181 7 C s
285 -2.354602 15 H s 305 -2.361913 17 H s
245 1.546833 11 H s 255 1.527433 12 H s
235 -1.196632 10 H s 225 -1.189833 9 H s
Vector 39 Occ=0.000000D+00 E= 3.122521D-02
MO Center= -5.6D-02, 1.6D-01, -1.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.791272 1 C s 345 -2.958607 21 H s
215 -2.463788 8 H s 112 -2.246066 4 Si pz
275 1.838303 14 H s 111 1.824042 4 Si py
315 1.830604 18 H s 44 1.776338 2 C px
109 1.627330 4 Si s 43 -1.464770 2 C s
Vector 40 Occ=0.000000D+00 E= 3.430817D-02
MO Center= -2.2D-01, -1.2D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.903918 6 C s 138 3.881556 5 C s
285 -1.980185 15 H s 305 1.985883 17 H s
225 -1.967934 9 H s 235 1.930654 10 H s
245 -1.676598 11 H s 255 1.681820 12 H s
265 -1.492493 13 H s 295 1.492464 16 H s
Vector 41 Occ=0.000000D+00 E= 3.964278D-02
MO Center= -1.5D-02, 2.9D-01, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 2.742445 19 H s 335 -2.752577 20 H s
255 -2.285312 12 H s 245 2.266843 11 H s
111 -1.649873 4 Si py 138 1.577674 5 C s
315 -1.533056 18 H s 275 1.468081 14 H s
167 -1.450881 6 C s 112 -1.393703 4 Si pz
Vector 42 Occ=0.000000D+00 E= 4.217110D-02
MO Center= 3.0D-01, -4.5D-01, 5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.640087 1 C s 43 -5.657760 2 C s
109 -2.930253 4 Si s 44 2.559178 2 C px
265 -2.550007 13 H s 295 -2.494851 16 H s
275 2.270859 14 H s 315 2.245482 18 H s
245 1.560781 11 H s 15 1.528406 1 C px
Vector 43 Occ=0.000000D+00 E= 4.931685D-02
MO Center= -7.9D-01, -1.8D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.962173 4 Si s 43 -9.783179 2 C s
14 5.358657 1 C s 196 -2.759498 7 C s
275 -2.533375 14 H s 315 -2.497504 18 H s
215 -2.424339 8 H s 15 1.380189 1 C px
255 1.361851 12 H s 245 1.310626 11 H s
Vector 44 Occ=0.000000D+00 E= 5.898211D-02
MO Center= -4.6D-01, 1.7D-01, -2.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.281560 4 Si s 43 -3.720570 2 C s
345 -3.600474 21 H s 215 3.329364 8 H s
14 3.082531 1 C s 167 -2.428651 6 C s
138 -2.379543 5 C s 225 -1.832697 9 H s
235 -1.811697 10 H s 325 1.672554 19 H s
Vector 45 Occ=0.000000D+00 E= 6.414079D-02
MO Center= 2.7D-01, -5.0D-02, 4.8D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -3.822050 17 H s 285 3.778135 15 H s
225 -2.575558 9 H s 235 2.553873 10 H s
275 -1.872306 14 H s 315 1.876834 18 H s
139 -1.323285 5 C px 168 1.327552 6 C px
295 1.296441 16 H s 265 -1.259679 13 H s
Vector 46 Occ=0.000000D+00 E= 7.095359D-02
MO Center= 4.6D-01, -5.5D-02, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.214263 2 C s 109 -2.993658 4 Si s
72 -2.359578 3 O s 14 -2.208129 1 C s
295 2.207635 16 H s 265 2.137700 13 H s
285 -1.979882 15 H s 305 -1.954220 17 H s
345 1.791066 21 H s 110 -1.435796 4 Si px
Vector 47 Occ=0.000000D+00 E= 7.180668D-02
MO Center= 1.5D-01, 4.8D-01, -5.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 3.797324 20 H s 325 -3.759922 19 H s
275 3.711098 14 H s 315 -3.710316 18 H s
255 -2.122487 12 H s 245 2.096192 11 H s
295 2.009135 16 H s 265 -1.985005 13 H s
138 -1.718241 5 C s 167 1.658225 6 C s
Vector 48 Occ=0.000000D+00 E= 7.501183D-02
MO Center= 1.5D+00, 3.1D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.719108 4 Si s 138 -6.086849 5 C s
167 -5.835602 6 C s 110 4.827437 4 Si px
196 -3.887165 7 C s 285 -3.441687 15 H s
305 -3.325748 17 H s 14 -2.616355 1 C s
345 -1.579094 21 H s 169 -1.395368 6 C py
Vector 49 Occ=0.000000D+00 E= 7.683748D-02
MO Center= -2.7D-01, -8.0D-01, 1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 4.714251 11 H s 255 -4.690519 12 H s
265 4.302226 13 H s 295 -4.177696 16 H s
167 3.442450 6 C s 138 -2.851030 5 C s
225 -2.686154 9 H s 235 2.696889 10 H s
45 2.348727 2 C py 46 1.794326 2 C pz
Vector 50 Occ=0.000000D+00 E= 8.086232D-02
MO Center= -3.6D-01, -4.6D-02, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.084029 4 Si s 14 -6.617700 1 C s
43 5.801081 2 C s 110 4.467304 4 Si px
138 -3.820561 5 C s 167 -3.787642 6 C s
345 -3.519246 21 H s 15 -2.575486 1 C px
44 -2.417084 2 C px 46 -2.269240 2 C pz
Vector 51 Occ=0.000000D+00 E= 9.059581D-02
MO Center= 3.2D-01, 1.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 10.630115 4 Si pz 111 -8.589207 4 Si py
14 -5.895320 1 C s 335 4.204187 20 H s
325 4.150901 19 H s 196 3.755938 7 C s
44 -3.186917 2 C px 110 -2.952508 4 Si px
265 -2.579543 13 H s 167 -2.520769 6 C s
Vector 52 Occ=0.000000D+00 E= 9.461079D-02
MO Center= -1.6D-01, 1.3D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.609776 4 Si py 112 5.624290 4 Si pz
315 3.488786 18 H s 275 -3.418572 14 H s
295 2.487287 16 H s 265 -2.151304 13 H s
325 -1.964566 19 H s 335 1.825396 20 H s
235 -1.759581 10 H s 225 1.740178 9 H s
Vector 53 Occ=0.000000D+00 E= 9.701489D-02
MO Center= 3.8D-01, -3.2D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 14.061231 4 Si s 43 7.687477 2 C s
110 6.885868 4 Si px 14 -4.515294 1 C s
169 -2.751257 6 C py 141 2.569859 5 C pz
275 -2.503733 14 H s 315 -2.341834 18 H s
345 -2.245417 21 H s 15 -2.175227 1 C px
Vector 54 Occ=0.000000D+00 E= 9.972339D-02
MO Center= 1.4D+00, 2.8D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 25.725837 4 Si s 112 7.848987 4 Si pz
111 -6.018878 4 Si py 138 -5.359456 5 C s
167 -5.167990 6 C s 43 -4.382774 2 C s
265 -3.539509 13 H s 345 3.514588 21 H s
295 -3.391815 16 H s 44 -3.097975 2 C px
Vector 55 Occ=0.000000D+00 E= 1.036340D-01
MO Center= 1.6D+00, 4.7D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.092927 6 C s 138 4.893063 5 C s
285 -2.527742 15 H s 295 -2.516449 16 H s
305 2.396418 17 H s 265 2.289130 13 H s
169 -2.266527 6 C py 111 -2.188659 4 Si py
141 -2.143574 5 C pz 112 -1.727077 4 Si pz
Vector 56 Occ=0.000000D+00 E= 1.119930D-01
MO Center= -3.1D-01, -1.7D-01, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.538705 4 Si s 14 12.400673 1 C s
43 -7.792975 2 C s 15 2.637749 1 C px
112 2.445902 4 Si pz 245 -2.327665 11 H s
255 -2.243052 12 H s 345 -2.132593 21 H s
44 2.117817 2 C px 315 -2.124142 18 H s
Vector 57 Occ=0.000000D+00 E= 1.203954D-01
MO Center= -2.0D+00, -2.6D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.618847 4 Si s 14 -8.945774 1 C s
44 -8.237080 2 C px 43 7.682444 2 C s
15 -5.413485 1 C px 225 -3.265062 9 H s
235 -3.191151 10 H s 17 -2.973821 1 C pz
110 -2.566399 4 Si px 16 2.217760 1 C py
Vector 58 Occ=0.000000D+00 E= 1.234851D-01
MO Center= -6.9D-01, -4.4D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.440079 4 Si py 235 -3.288403 10 H s
16 3.197253 1 C py 225 3.129420 9 H s
305 2.961128 17 H s 112 2.867823 4 Si pz
285 -2.782667 15 H s 45 -2.479495 2 C py
17 2.398992 1 C pz 168 -2.229938 6 C px
Vector 59 Occ=0.000000D+00 E= 1.278161D-01
MO Center= -2.0D-01, 1.5D-01, -1.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 22.027379 4 Si s 43 -10.952931 2 C s
345 -4.565037 21 H s 167 -3.939889 6 C s
110 3.913848 4 Si px 138 -3.862975 5 C s
93 3.213041 4 Si s 285 -3.224967 15 H s
305 -3.186139 17 H s 14 -2.980570 1 C s
Vector 60 Occ=0.000000D+00 E= 1.360003D-01
MO Center= -1.2D+00, -5.0D-01, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.926560 1 C s 43 -5.062328 2 C s
215 -4.035393 8 H s 245 3.593995 11 H s
255 3.599792 12 H s 285 -2.895028 15 H s
305 -2.821365 17 H s 110 2.772594 4 Si px
196 -2.647895 7 C s 109 2.567195 4 Si s
Vector 61 Occ=0.000000D+00 E= 1.409078D-01
MO Center= 6.5D-01, -5.6D-01, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.889659 5 C s 167 -11.707685 6 C s
111 -5.486325 4 Si py 112 -4.624969 4 Si pz
295 3.264207 16 H s 265 -3.226577 13 H s
255 -2.526872 12 H s 245 2.480956 11 H s
335 -2.205422 20 H s 325 2.158243 19 H s
Vector 62 Occ=0.000000D+00 E= 1.459560D-01
MO Center= -1.5D-01, 3.9D-02, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.726138 1 C s 43 -11.251149 2 C s
196 10.143998 7 C s 138 -8.207237 5 C s
44 5.967484 2 C px 325 -4.824287 19 H s
315 4.709387 18 H s 112 4.181013 4 Si pz
167 -3.791160 6 C s 215 -3.087013 8 H s
Vector 63 Occ=0.000000D+00 E= 1.461397D-01
MO Center= -4.1D-01, 4.6D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -7.624002 6 C s 14 7.178667 1 C s
335 -5.767001 20 H s 43 -4.771977 2 C s
111 -4.783713 4 Si py 275 4.415874 14 H s
196 3.983827 7 C s 235 3.439842 10 H s
325 3.441488 19 H s 245 -3.403807 11 H s
Vector 64 Occ=0.000000D+00 E= 1.477495D-01
MO Center= 5.9D-01, 7.4D-03, -7.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.455777 7 C s 109 -8.251352 4 Si s
112 6.412584 4 Si pz 14 -6.230422 1 C s
110 -5.808454 4 Si px 111 -5.741807 4 Si py
44 -4.164371 2 C px 141 -3.277155 5 C pz
285 3.203856 15 H s 305 3.152032 17 H s
Vector 65 Occ=0.000000D+00 E= 1.514995D-01
MO Center= -3.3D-01, 4.2D-01, -5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.540319 1 C s 43 -10.200018 2 C s
110 7.926948 4 Si px 44 7.389761 2 C px
196 -5.124261 7 C s 15 4.952043 1 C px
109 4.623154 4 Si s 345 -4.443177 21 H s
112 -4.327931 4 Si pz 167 -4.292948 6 C s
Vector 66 Occ=0.000000D+00 E= 1.581077D-01
MO Center= 7.6D-01, -4.5D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.834573 4 Si py 275 -6.659312 14 H s
315 6.574717 18 H s 245 -6.427167 11 H s
255 5.444446 12 H s 140 4.590447 5 C py
170 4.020471 6 C pz 112 3.744410 4 Si pz
169 3.496802 6 C py 305 3.206940 17 H s
Vector 67 Occ=0.000000D+00 E= 1.586854D-01
MO Center= 5.7D-01, -3.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.748998 2 C s 14 -13.149077 1 C s
112 -11.785308 4 Si pz 111 8.503297 4 Si py
196 -6.470295 7 C s 345 -6.060543 21 H s
265 5.778985 13 H s 295 5.525951 16 H s
110 5.195305 4 Si px 255 -4.968336 12 H s
Vector 68 Occ=0.000000D+00 E= 1.672881D-01
MO Center= 4.8D-01, -2.0D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -10.577662 6 C s 138 10.067203 5 C s
169 -4.759425 6 C py 141 -4.171351 5 C pz
45 -4.068075 2 C py 46 -3.224288 2 C pz
140 -2.877838 5 C py 107 -2.457092 4 Si py
198 -2.214496 7 C py 170 -2.201607 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.697358D-01
MO Center= -1.1D+00, -2.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.338605 2 C s 14 -16.380073 1 C s
109 -11.946674 4 Si s 196 10.183529 7 C s
345 4.890737 21 H s 112 4.691458 4 Si pz
197 -4.120231 7 C px 44 -3.843873 2 C px
111 -3.793601 4 Si py 215 3.733165 8 H s
Vector 70 Occ=0.000000D+00 E= 1.720104D-01
MO Center= 9.1D-01, 1.1D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 59.064518 4 Si s 196 -16.839242 7 C s
138 -16.413549 5 C s 167 -14.572932 6 C s
14 -10.882277 1 C s 112 10.009764 4 Si pz
111 -8.098130 4 Si py 140 6.794235 5 C py
44 -5.541828 2 C px 305 -5.091580 17 H s
Vector 71 Occ=0.000000D+00 E= 1.726514D-01
MO Center= 1.0D+00, -3.0D-01, 4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 12.272670 4 Si s 167 -7.500092 6 C s
295 6.291213 16 H s 170 -6.116163 6 C pz
265 -5.795046 13 H s 315 -5.124776 18 H s
325 -4.911743 19 H s 198 4.707085 7 C py
335 4.647919 20 H s 275 3.656833 14 H s
Vector 72 Occ=0.000000D+00 E= 1.820668D-01
MO Center= 4.0D-01, 5.8D-01, -6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -12.184231 4 Si pz 14 11.348858 1 C s
196 -10.657800 7 C s 111 9.898029 4 Si py
43 -9.322830 2 C s 44 7.229926 2 C px
110 -6.542553 4 Si px 167 5.116746 6 C s
325 -4.374315 19 H s 138 4.202289 5 C s
Vector 73 Occ=0.000000D+00 E= 1.832004D-01
MO Center= 6.4D-01, 4.8D-01, -5.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.021190 4 Si s 167 -12.548523 6 C s
138 -12.093914 5 C s 112 10.048306 4 Si pz
111 -8.636562 4 Si py 110 -8.080640 4 Si px
14 -7.656386 1 C s 196 6.310179 7 C s
197 4.930025 7 C px 325 3.865784 19 H s
Vector 74 Occ=0.000000D+00 E= 1.841368D-01
MO Center= 3.3D-01, -1.0D-01, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 6.571477 17 H s 285 -6.519210 15 H s
138 5.973570 5 C s 168 -3.993046 6 C px
139 3.844539 5 C px 265 3.613290 13 H s
167 -3.455929 6 C s 245 3.334969 11 H s
45 3.207655 2 C py 295 -3.013089 16 H s
Vector 75 Occ=0.000000D+00 E= 1.877897D-01
MO Center= 7.2D-01, -2.1D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 76.123709 4 Si s 138 -25.190354 5 C s
167 -24.990567 6 C s 43 -18.255846 2 C s
112 13.824013 4 Si pz 111 -11.092999 4 Si py
169 -8.500099 6 C py 110 8.043759 4 Si px
141 7.963590 5 C pz 265 -6.456266 13 H s
Vector 76 Occ=0.000000D+00 E= 1.911960D-01
MO Center= -2.2D-01, 4.2D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -7.034378 6 C s 138 6.859069 5 C s
335 -5.082934 20 H s 325 4.912964 19 H s
275 -3.307643 14 H s 315 3.316079 18 H s
198 -2.551573 7 C py 199 -2.225290 7 C pz
245 2.208253 11 H s 255 -2.074292 12 H s
Vector 77 Occ=0.000000D+00 E= 1.987110D-01
MO Center= 6.1D-01, -6.9D-01, 8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -7.090201 16 H s 265 6.921078 13 H s
245 5.542784 11 H s 255 -5.505449 12 H s
111 -5.154443 4 Si py 112 -3.868851 4 Si pz
45 3.612623 2 C py 46 2.850261 2 C pz
170 2.844481 6 C pz 138 -2.641652 5 C s
Vector 78 Occ=0.000000D+00 E= 2.029589D-01
MO Center= -1.3D-01, -7.7D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.461251 1 C s 109 -28.083422 4 Si s
43 -21.375740 2 C s 112 -20.276737 4 Si pz
167 18.548233 6 C s 138 18.178019 5 C s
111 16.450279 4 Si py 44 15.904510 2 C px
196 -13.502684 7 C s 15 7.817616 1 C px
Vector 79 Occ=0.000000D+00 E= 2.103894D-01
MO Center= -1.2D+00, -3.2D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 5.220635 11 H s 255 -5.196466 12 H s
45 3.882057 2 C py 225 -3.366336 9 H s
235 3.375114 10 H s 46 3.131623 2 C pz
295 -2.203999 16 H s 265 2.088595 13 H s
16 -1.982001 1 C py 111 -1.639825 4 Si py
Vector 80 Occ=0.000000D+00 E= 2.154483D-01
MO Center= 3.1D-02, -2.9D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 28.638520 4 Si pz 109 28.316717 4 Si s
111 -23.604869 4 Si py 196 22.629488 7 C s
167 -15.608981 6 C s 138 -15.414454 5 C s
44 -14.262718 2 C px 14 -13.464214 1 C s
43 -9.960415 2 C s 265 -6.743045 13 H s
Vector 81 Occ=0.000000D+00 E= 2.279087D-01
MO Center= 5.3D-01, -4.0D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.187520 4 Si py 274 -2.837809 14 H s
314 2.826605 18 H s 112 2.810597 4 Si pz
275 -2.667474 14 H s 315 2.621764 18 H s
225 2.587317 9 H s 235 -2.582844 10 H s
139 -2.354854 5 C px 16 2.258590 1 C py
Vector 82 Occ=0.000000D+00 E= 2.373535D-01
MO Center= -4.0D-01, -2.3D-02, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -28.588214 2 C s 14 25.999786 1 C s
109 -17.075810 4 Si s 15 8.645026 1 C px
196 8.486130 7 C s 112 7.738403 4 Si pz
110 -7.439043 4 Si px 72 6.794658 3 O s
111 -6.293557 4 Si py 44 5.940206 2 C px
Vector 83 Occ=0.000000D+00 E= 2.430432D-01
MO Center= -1.1D+00, -5.0D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.580862 4 Si s 43 -19.529156 2 C s
167 -9.687663 6 C s 138 -8.562624 5 C s
111 -7.569103 4 Si py 112 7.323918 4 Si pz
14 6.920092 1 C s 44 -4.852807 2 C px
196 3.873518 7 C s 39 -3.288787 2 C s
Vector 84 Occ=0.000000D+00 E= 2.456602D-01
MO Center= 1.1D-02, -1.5D-02, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.889857 4 Si s 167 -11.149978 6 C s
111 -10.853952 4 Si py 112 -9.023366 4 Si pz
14 6.871593 1 C s 43 -6.808696 2 C s
169 -6.212380 6 C py 196 -4.908592 7 C s
163 4.664176 6 C s 315 -4.477702 18 H s
Vector 85 Occ=0.000000D+00 E= 2.457544D-01
MO Center= 5.1D-01, 3.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 50.702304 4 Si s 43 -15.823735 2 C s
138 -14.937005 5 C s 14 13.590671 1 C s
196 -9.034608 7 C s 167 -8.744759 6 C s
110 7.678171 4 Si px 141 6.914791 5 C pz
112 6.068645 4 Si pz 285 -5.446836 15 H s
Vector 86 Occ=0.000000D+00 E= 2.713680D-01
MO Center= -1.1D+00, -5.7D-01, 6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 38.201647 4 Si s 14 -23.355808 1 C s
44 -16.780278 2 C px 43 9.228977 2 C s
167 -8.594027 6 C s 138 -8.495377 5 C s
15 -6.337525 1 C px 110 -4.832650 4 Si px
72 4.802707 3 O s 112 4.569989 4 Si pz
Vector 87 Occ=0.000000D+00 E= 2.911273D-01
MO Center= -2.0D+00, -2.1D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.868514 1 C s 109 20.254070 4 Si s
43 -17.187880 2 C s 138 -8.176598 5 C s
167 -8.207861 6 C s 112 6.908445 4 Si pz
10 6.687771 1 C s 196 5.777238 7 C s
111 -5.587549 4 Si py 214 -4.376274 8 H s
Vector 88 Occ=0.000000D+00 E= 3.023138D-01
MO Center= -8.3D-01, -1.5D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.507792 2 C s 14 -21.702540 1 C s
109 -15.272748 4 Si s 39 10.052702 2 C s
196 4.710145 7 C s 10 -4.563680 1 C s
75 -3.268534 3 O pz 93 -3.235290 4 Si s
72 -3.208817 3 O s 245 -3.088760 11 H s
Vector 89 Occ=0.000000D+00 E= 3.149610D-01
MO Center= 1.2D+00, -1.0D-01, 9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 23.799472 5 C s 167 -23.662089 6 C s
169 -6.834911 6 C py 141 -6.136696 5 C pz
111 -4.201125 4 Si py 284 -4.064781 15 H s
304 3.974621 17 H s 264 -3.795978 13 H s
294 3.683416 16 H s 134 3.590065 5 C s
Vector 90 Occ=0.000000D+00 E= 3.190147D-01
MO Center= 1.0D-01, 4.2D-02, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.882577 4 Si s 196 -16.179081 7 C s
14 -14.029876 1 C s 44 -8.646490 2 C px
72 -5.446580 3 O s 167 -3.584935 6 C s
93 3.552680 4 Si s 324 3.549835 19 H s
334 3.332844 20 H s 244 3.249899 11 H s
Vector 91 Occ=0.000000D+00 E= 3.218552D-01
MO Center= -8.7D-02, 1.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 10.587096 5 C s 167 -9.948345 6 C s
107 -4.049121 4 Si py 108 -3.526573 4 Si pz
169 -3.459545 6 C py 141 -3.233814 5 C pz
45 -2.991044 2 C py 111 -2.926100 4 Si py
112 -2.846583 4 Si pz 245 -2.856203 11 H s
Vector 92 Occ=0.000000D+00 E= 3.316265D-01
MO Center= 1.0D+00, 7.0D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.486138 7 C s 138 -23.705177 5 C s
167 -23.817506 6 C s 14 -23.275138 1 C s
112 19.110339 4 Si pz 109 16.126707 4 Si s
111 -15.626343 4 Si py 44 -11.010029 2 C px
199 9.747211 7 C pz 43 8.815605 2 C s
Vector 93 Occ=0.000000D+00 E= 3.461636D-01
MO Center= -1.0D+00, 2.0D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.514003 2 C s 109 -14.318407 4 Si s
196 -11.710667 7 C s 112 -6.940866 4 Si pz
111 5.589492 4 Si py 14 5.505567 1 C s
44 4.907899 2 C px 72 -4.783908 3 O s
73 4.479266 3 O px 138 4.133943 5 C s
Vector 94 Occ=0.000000D+00 E= 3.583808D-01
MO Center= 4.3D-01, -4.7D-02, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.037984 5 C s 167 14.094816 6 C s
109 -11.459647 4 Si s 196 11.048360 7 C s
93 -10.670566 4 Si s 14 -9.372977 1 C s
192 4.467145 7 C s 44 -3.969159 2 C px
274 -3.886661 14 H s 314 -3.847062 18 H s
Vector 95 Occ=0.000000D+00 E= 3.630216D-01
MO Center= 7.8D-01, 1.3D-02, 2.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -14.737333 6 C s 138 14.492731 5 C s
111 -4.018736 4 Si py 112 -3.365437 4 Si pz
335 -3.222185 20 H s 325 3.190102 19 H s
294 2.906706 16 H s 264 -2.838956 13 H s
107 2.720063 4 Si py 295 2.711622 16 H s
Vector 96 Occ=0.000000D+00 E= 3.758775D-01
MO Center= 7.3D-01, -2.2D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 56.949807 4 Si s 138 -18.363367 5 C s
167 -18.241564 6 C s 43 -17.731301 2 C s
112 11.113846 4 Si pz 14 -10.551554 1 C s
72 10.127864 3 O s 111 -9.104455 4 Si py
44 -9.032683 2 C px 106 6.453426 4 Si px
Vector 97 Occ=0.000000D+00 E= 3.816358D-01
MO Center= 3.6D-01, 3.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.307581 2 C s 14 -6.400316 1 C s
138 -5.101781 5 C s 167 -4.293155 6 C s
106 4.227637 4 Si px 72 -3.913264 3 O s
196 2.920342 7 C s 108 -2.871639 4 Si pz
109 2.677821 4 Si s 107 2.493236 4 Si py
Vector 98 Occ=0.000000D+00 E= 3.929271D-01
MO Center= 1.9D-01, -6.4D-02, 8.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.561562 5 C s 167 -7.241220 6 C s
107 -3.853327 4 Si py 108 -3.228487 4 Si pz
45 -3.162197 2 C py 111 -2.867486 4 Si py
169 -2.744884 6 C py 46 -2.566347 2 C pz
141 -2.527101 5 C pz 112 -2.469329 4 Si pz
Vector 99 Occ=0.000000D+00 E= 3.996000D-01
MO Center= -6.7D-01, 1.7D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 14.645718 5 C s 167 14.625875 6 C s
196 -13.979267 7 C s 109 -9.525256 4 Si s
110 -5.504933 4 Si px 112 -5.513571 4 Si pz
73 -5.221419 3 O px 111 4.429340 4 Si py
43 -3.817278 2 C s 344 3.365303 21 H s
Vector 100 Occ=0.000000D+00 E= 4.310757D-01
MO Center= -7.3D-01, -3.6D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.826333 2 C s 14 20.466990 1 C s
93 -13.549374 4 Si s 72 9.613584 3 O s
110 -7.249500 4 Si px 196 7.163952 7 C s
109 -6.355527 4 Si s 10 5.733082 1 C s
106 5.451810 4 Si px 44 5.156547 2 C px
Vector 101 Occ=0.000000D+00 E= 4.397865D-01
MO Center= 9.5D-01, 1.8D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 21.891236 4 Si s 109 19.826624 4 Si s
43 -10.222245 2 C s 72 -10.031895 3 O s
14 8.123941 1 C s 110 7.157172 4 Si px
106 -6.862725 4 Si px 73 -6.222763 3 O px
138 -5.577582 5 C s 167 -5.544308 6 C s
Vector 102 Occ=0.000000D+00 E= 4.464246D-01
MO Center= -1.4D+00, -2.6D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -6.498049 6 C s 138 6.051974 5 C s
134 -4.720749 5 C s 163 4.639930 6 C s
111 -2.831216 4 Si py 107 2.701877 4 Si py
265 -2.613098 13 H s 295 2.574098 16 H s
245 -2.447036 11 H s 255 2.454026 12 H s
Vector 103 Occ=0.000000D+00 E= 4.480865D-01
MO Center= -1.0D+00, 1.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.918937 7 C s 43 -13.286378 2 C s
109 10.291056 4 Si s 112 9.581881 4 Si pz
111 -7.904349 4 Si py 72 7.861596 3 O s
138 -7.830556 5 C s 167 -7.746613 6 C s
39 -7.194808 2 C s 14 5.623696 1 C s
Vector 104 Occ=0.000000D+00 E= 4.661608D-01
MO Center= 6.2D-02, 8.8D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.516116 4 Si py 134 4.231445 5 C s
163 -4.176916 6 C s 112 3.863108 4 Si pz
245 -3.747237 11 H s 255 3.739556 12 H s
45 -3.357467 2 C py 138 -2.942326 5 C s
167 2.833714 6 C s 46 -2.669932 2 C pz
Vector 105 Occ=0.000000D+00 E= 5.022692D-01
MO Center= -3.9D-01, -2.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.085830 4 Si py 112 2.947071 4 Si pz
325 -2.061510 19 H s 335 2.026542 20 H s
305 1.844592 17 H s 244 -1.808994 11 H s
254 1.808490 12 H s 285 -1.775538 15 H s
168 -1.665754 6 C px 139 1.643254 5 C px
Vector 106 Occ=0.000000D+00 E= 5.048971D-01
MO Center= 1.4D+00, 2.5D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.091198 1 C s 109 -9.503471 4 Si s
196 -8.952636 7 C s 43 -8.190194 2 C s
138 7.529438 5 C s 167 7.429009 6 C s
112 -6.066866 4 Si pz 44 5.843386 2 C px
111 5.202288 4 Si py 108 -3.185937 4 Si pz
Vector 107 Occ=0.000000D+00 E= 5.118299D-01
MO Center= 4.8D-01, 3.5D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.238491 2 C s 72 -4.036611 3 O s
109 3.296195 4 Si s 192 -2.859280 7 C s
197 2.561317 7 C px 196 -2.413030 7 C s
335 2.361778 20 H s 315 -2.331502 18 H s
325 2.201429 19 H s 275 -2.182012 14 H s
Vector 108 Occ=0.000000D+00 E= 5.153645D-01
MO Center= 2.9D-01, -5.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.412543 1 C s 93 11.454209 4 Si s
192 -7.702211 7 C s 167 7.059256 6 C s
72 -7.006158 3 O s 39 -6.636342 2 C s
138 5.936494 5 C s 14 4.960639 1 C s
196 -3.959566 7 C s 106 -3.847174 4 Si px
Vector 109 Occ=0.000000D+00 E= 5.156150D-01
MO Center= 1.3D+00, 4.3D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.716643 5 C s 170 3.152445 6 C pz
140 2.926922 5 C py 198 -2.553368 7 C py
324 2.431832 19 H s 167 -2.408118 6 C s
334 -2.355486 20 H s 163 -2.297522 6 C s
274 -2.288721 14 H s 295 -2.280932 16 H s
Vector 110 Occ=0.000000D+00 E= 5.219831D-01
MO Center= 1.2D+00, -2.0D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.203169 5 C s 167 -8.609489 6 C s
107 -5.456215 4 Si py 108 -4.051349 4 Si pz
111 3.451601 4 Si py 163 -3.298402 6 C s
295 2.903429 16 H s 165 -2.714436 6 C py
134 2.695095 5 C s 265 -2.684239 13 H s
Vector 111 Occ=0.000000D+00 E= 5.228087D-01
MO Center= 8.1D-01, 4.8D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.848715 4 Si s 112 11.072328 4 Si pz
14 -10.021555 1 C s 111 -8.615607 4 Si py
167 -5.933689 6 C s 93 -5.808212 4 Si s
134 5.697052 5 C s 163 5.233416 6 C s
138 -4.880375 5 C s 44 -4.580389 2 C px
Vector 112 Occ=0.000000D+00 E= 5.337612D-01
MO Center= 3.2D-01, -2.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.614030 6 C s 134 7.470131 5 C s
305 3.804860 17 H s 285 -3.692865 15 H s
138 3.445780 5 C s 167 -3.312183 6 C s
168 -2.790855 6 C px 107 -2.756075 4 Si py
139 2.731251 5 C px 111 2.628181 4 Si py
Vector 113 Occ=0.000000D+00 E= 5.385201D-01
MO Center= -1.5D+00, -1.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.272486 1 C s 43 -13.010080 2 C s
109 -10.050390 4 Si s 10 7.271130 1 C s
44 6.814877 2 C px 72 5.444513 3 O s
93 -4.739064 4 Si s 112 -4.572950 4 Si pz
111 3.677137 4 Si py 39 -3.470683 2 C s
Vector 114 Occ=0.000000D+00 E= 5.469616D-01
MO Center= 3.6D-01, -1.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.481805 6 C s 138 -3.096335 5 C s
111 2.588563 4 Si py 163 -2.546429 6 C s
134 2.443250 5 C s 314 2.428742 18 H s
274 -2.388193 14 H s 45 -1.979377 2 C py
169 1.819148 6 C py 235 -1.785139 10 H s
Vector 115 Occ=0.000000D+00 E= 5.535044D-01
MO Center= -1.5D+00, -5.3D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 15.091539 4 Si s 14 -10.542304 1 C s
112 8.020315 4 Si pz 39 -6.915858 2 C s
192 -6.498921 7 C s 111 -6.408180 4 Si py
138 -6.067186 5 C s 167 -5.838523 6 C s
44 -5.657154 2 C px 93 5.541951 4 Si s
Vector 116 Occ=0.000000D+00 E= 5.608058D-01
MO Center= -1.6D+00, -8.2D-02, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 11.077380 4 Si s 192 -10.420996 7 C s
109 -7.287908 4 Si s 10 6.397244 1 C s
14 -5.317798 1 C s 39 -5.256508 2 C s
163 -4.530132 6 C s 134 -4.495446 5 C s
112 3.977759 4 Si pz 196 3.615793 7 C s
Vector 117 Occ=0.000000D+00 E= 5.667614D-01
MO Center= 8.5D-01, 1.4D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.987696 4 Si s 167 -9.061170 6 C s
138 -8.977214 5 C s 93 6.750374 4 Si s
192 6.445294 7 C s 14 -5.724102 1 C s
39 -5.723363 2 C s 44 -4.469470 2 C px
112 3.349901 4 Si pz 73 -2.834862 3 O px
Vector 118 Occ=0.000000D+00 E= 5.709691D-01
MO Center= -5.2D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.573561 4 Si s 134 5.136620 5 C s
196 -3.571024 7 C s 111 3.463511 4 Si py
245 -2.898938 11 H s 192 2.758315 7 C s
335 -2.651869 20 H s 199 -2.571512 7 C pz
275 -2.547474 14 H s 45 -2.366341 2 C py
Vector 119 Occ=0.000000D+00 E= 5.712404D-01
MO Center= -9.3D-01, -5.0D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 24.522589 4 Si s 196 -7.714014 7 C s
163 7.183699 6 C s 192 6.166148 7 C s
134 5.323694 5 C s 138 -5.108557 5 C s
39 -4.715603 2 C s 93 -4.647725 4 Si s
167 -4.475414 6 C s 10 4.320411 1 C s
Vector 120 Occ=0.000000D+00 E= 5.723312D-01
MO Center= -4.4D-02, -3.4D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.937016 4 Si s 315 -2.794501 18 H s
275 2.572485 14 H s 163 2.236821 6 C s
170 -2.002073 6 C pz 295 2.010034 16 H s
265 -1.959007 13 H s 140 -1.726582 5 C py
166 1.653229 6 C pz 225 1.654050 9 H s
Vector 121 Occ=0.000000D+00 E= 5.813289D-01
MO Center= -7.9D-01, -1.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.044672 4 Si s 111 -4.598646 4 Si py
163 3.521416 6 C s 138 -3.399685 5 C s
295 -3.118282 16 H s 93 -2.722412 4 Si s
192 2.697296 7 C s 46 2.278010 2 C pz
265 2.279813 13 H s 45 2.224170 2 C py
Vector 122 Occ=0.000000D+00 E= 5.824429D-01
MO Center= -2.0D-01, 1.4D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 26.343971 4 Si s 93 -11.289066 4 Si s
192 11.273188 7 C s 167 -8.260461 6 C s
138 -7.519838 5 C s 112 7.373773 4 Si pz
134 7.258232 5 C s 163 6.191193 6 C s
10 5.317602 1 C s 43 -4.662786 2 C s
Vector 123 Occ=0.000000D+00 E= 5.873867D-01
MO Center= 2.4D-01, -5.0D-01, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.918483 1 C s 43 -9.200848 2 C s
163 8.890940 6 C s 134 8.808546 5 C s
109 7.998695 4 Si s 10 6.771402 1 C s
93 -6.453407 4 Si s 44 5.962607 2 C px
196 -5.715980 7 C s 138 -2.774959 5 C s
Vector 124 Occ=0.000000D+00 E= 5.951493D-01
MO Center= 3.9D-01, -2.7D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -5.330485 6 C s 138 5.105275 5 C s
163 -3.376510 6 C s 134 3.336937 5 C s
244 2.822927 11 H s 254 -2.790496 12 H s
304 2.686416 17 H s 295 2.594087 16 H s
284 -2.567102 15 H s 265 -2.553911 13 H s
Vector 125 Occ=0.000000D+00 E= 6.055128D-01
MO Center= 9.1D-01, -3.8D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.997412 2 C s 14 15.100811 1 C s
109 13.716720 4 Si s 196 -10.178003 7 C s
134 9.474481 5 C s 163 9.399579 6 C s
93 -8.878936 4 Si s 44 7.605401 2 C px
110 4.390064 4 Si px 112 -3.642373 4 Si pz
Vector 126 Occ=0.000000D+00 E= 6.173445D-01
MO Center= 5.6D-01, 2.6D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.873242 2 C s 134 -8.732535 5 C s
138 -6.909326 5 C s 192 6.195866 7 C s
14 -5.749287 1 C s 39 5.171963 2 C s
196 3.678893 7 C s 73 3.629338 3 O px
93 -3.516154 4 Si s 274 3.401381 14 H s
Vector 127 Occ=0.000000D+00 E= 6.177515D-01
MO Center= 8.1D-01, -2.6D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.788937 6 C s 167 8.451456 6 C s
134 -6.269024 5 C s 43 -5.834103 2 C s
138 -4.696023 5 C s 107 3.596977 4 Si py
159 -3.289026 6 C s 284 3.164928 15 H s
304 -3.152560 17 H s 192 -2.735692 7 C s
Vector 128 Occ=0.000000D+00 E= 6.241269D-01
MO Center= 1.1D-02, 4.3D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.329186 4 Si s 196 -11.612974 7 C s
93 -11.516837 4 Si s 72 7.315361 3 O s
39 -5.352097 2 C s 43 -5.016972 2 C s
163 4.558355 6 C s 134 4.391242 5 C s
199 -3.296251 7 C pz 73 3.173135 3 O px
Vector 129 Occ=0.000000D+00 E= 6.501705D-01
MO Center= -3.0D-01, -3.1D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 37.675434 4 Si s 43 -23.793165 2 C s
39 -19.676021 2 C s 167 -18.384641 6 C s
138 -16.226402 5 C s 72 14.728416 3 O s
93 -13.438543 4 Si s 14 10.388442 1 C s
192 10.283895 7 C s 112 10.032073 4 Si pz
Vector 130 Occ=0.000000D+00 E= 6.524744D-01
MO Center= 4.6D-01, -2.4D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.811469 5 C s 167 -10.607345 6 C s
163 -7.485222 6 C s 134 7.004717 5 C s
274 -3.632819 14 H s 314 3.366651 18 H s
264 -3.014015 13 H s 141 -2.900007 5 C pz
294 2.757968 16 H s 169 -2.645785 6 C py
Vector 131 Occ=0.000000D+00 E= 6.571870D-01
MO Center= -3.3D-01, -5.6D-02, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.681335 2 C s 196 -13.471990 7 C s
93 -11.720519 4 Si s 109 -11.723474 4 Si s
39 11.427481 2 C s 10 8.985573 1 C s
138 8.595470 5 C s 167 7.090645 6 C s
112 -6.970197 4 Si pz 134 6.167111 5 C s
Vector 132 Occ=0.000000D+00 E= 6.691645D-01
MO Center= -8.4D-01, -1.8D-01, 2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 16.564570 4 Si s 14 -8.316507 1 C s
138 -5.778904 5 C s 167 -5.663856 6 C s
196 -3.919917 7 C s 93 -3.193158 4 Si s
224 2.470522 9 H s 234 2.473127 10 H s
108 -2.219854 4 Si pz 43 -2.142388 2 C s
Vector 133 Occ=0.000000D+00 E= 6.859852D-01
MO Center= 9.4D-01, 7.3D-02, -5.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 9.513212 5 C s 167 -8.940574 6 C s
134 3.917479 5 C s 163 -3.915614 6 C s
264 -2.960385 13 H s 169 -2.910162 6 C py
141 -2.892445 5 C pz 294 2.852521 16 H s
325 2.100259 19 H s 335 -2.107919 20 H s
Vector 134 Occ=0.000000D+00 E= 7.033278D-01
MO Center= 7.7D-01, 3.4D-01, -4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 20.457925 4 Si s 14 -15.311954 1 C s
167 -10.520139 6 C s 138 -10.439885 5 C s
196 10.161478 7 C s 44 -8.452962 2 C px
112 8.484035 4 Si pz 111 -6.925961 4 Si py
108 5.018826 4 Si pz 10 -4.593569 1 C s
Vector 135 Occ=0.000000D+00 E= 7.063439D-01
MO Center= 1.2D+00, -1.4D-02, 3.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.459931 6 C s 107 -2.314710 4 Si py
108 -2.095593 4 Si pz 111 2.075357 4 Si py
138 -2.070317 5 C s 164 1.602504 6 C px
135 -1.537220 5 C px 112 1.438636 4 Si pz
109 -1.227681 4 Si s 136 1.108352 5 C py
Vector 136 Occ=0.000000D+00 E= 7.147933D-01
MO Center= 9.5D-01, 2.5D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 18.467324 4 Si s 196 -15.059353 7 C s
138 -11.608134 5 C s 167 -11.449034 6 C s
43 4.537033 2 C s 334 3.972321 20 H s
324 3.927845 19 H s 93 -3.497644 4 Si s
274 3.491147 14 H s 314 3.476557 18 H s
Vector 137 Occ=0.000000D+00 E= 7.315166D-01
MO Center= -1.5D+00, -4.3D-01, 5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.524656 2 C s 39 -16.917245 2 C s
14 -15.691993 1 C s 10 11.643947 1 C s
109 -4.822067 4 Si s 72 4.582096 3 O s
196 4.138269 7 C s 35 4.074651 2 C s
15 -3.788115 1 C px 93 -3.795746 4 Si s
Vector 138 Occ=0.000000D+00 E= 7.458373D-01
MO Center= -9.4D-02, 2.2D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.372435 2 C s 109 -10.245298 4 Si s
196 -9.982721 7 C s 14 -8.801272 1 C s
112 -8.136722 4 Si pz 111 6.729456 4 Si py
138 6.602695 5 C s 167 6.577359 6 C s
192 4.053500 7 C s 110 3.491161 4 Si px
Vector 139 Occ=0.000000D+00 E= 7.664135D-01
MO Center= 4.8D-01, -3.1D-01, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -9.185995 6 C s 138 9.078476 5 C s
163 4.735243 6 C s 134 -4.691077 5 C s
284 -2.025669 15 H s 304 2.017762 17 H s
159 -1.876470 6 C s 130 1.866664 5 C s
314 1.609083 18 H s 274 -1.575788 14 H s
Vector 140 Occ=0.000000D+00 E= 7.745357D-01
MO Center= 6.6D-01, 2.0D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.412184 7 C s 72 12.480807 3 O s
93 -11.729257 4 Si s 109 9.192381 4 Si s
10 8.999136 1 C s 39 -8.320293 2 C s
106 6.531867 4 Si px 110 -5.233860 4 Si px
138 5.227697 5 C s 43 -5.100422 2 C s
Vector 141 Occ=0.000000D+00 E= 7.776983D-01
MO Center= 7.3D-01, -1.9D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -8.685224 6 C s 138 8.456605 5 C s
111 -3.606763 4 Si py 112 -2.861829 4 Si pz
314 1.702875 18 H s 107 1.653667 4 Si py
274 -1.643048 14 H s 294 1.584734 16 H s
264 -1.554544 13 H s 304 1.494014 17 H s
Vector 142 Occ=0.000000D+00 E= 8.124939D-01
MO Center= -3.7D-01, 1.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 15.694756 4 Si s 167 11.487721 6 C s
196 -10.924034 7 C s 138 10.780512 5 C s
14 10.190548 1 C s 73 -9.537349 3 O px
109 -8.685803 4 Si s 72 -7.972019 3 O s
43 -7.465267 2 C s 10 -7.041143 1 C s
Vector 143 Occ=0.000000D+00 E= 8.214228D-01
MO Center= -1.2D+00, -5.4D-01, 6.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.815431 5 C s 167 -7.780896 6 C s
111 -2.195301 4 Si py 112 -2.187379 4 Si pz
264 -2.135593 13 H s 294 2.005129 16 H s
284 -1.707439 15 H s 304 1.659343 17 H s
141 -1.463905 5 C pz 169 -1.456080 6 C py
Vector 144 Occ=0.000000D+00 E= 8.551843D-01
MO Center= 4.5D-01, 8.4D-02, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 23.469135 2 C s 43 13.964971 2 C s
72 -11.450819 3 O s 14 -10.014566 1 C s
35 -6.194919 2 C s 10 -5.556613 1 C s
75 -4.805881 3 O pz 74 4.053537 3 O py
53 -3.322148 2 C dxx 56 -3.151477 2 C dyy
Vector 145 Occ=0.000000D+00 E= 8.574865D-01
MO Center= -1.0D+00, 2.9D-02, 4.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.481839 2 C s 43 2.383982 2 C s
107 2.394871 4 Si py 108 1.966228 4 Si pz
167 1.919714 6 C s 138 -1.798311 5 C s
72 -1.750642 3 O s 14 -1.705440 1 C s
75 -1.158922 3 O pz 163 1.033726 6 C s
Vector 146 Occ=0.000000D+00 E= 8.667614D-01
MO Center= 7.1D-01, 1.3D-01, 2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.542130 6 C s 43 4.481952 2 C s
138 -3.569715 5 C s 196 3.260254 7 C s
112 3.099364 4 Si pz 10 2.911019 1 C s
111 -2.864073 4 Si py 109 2.446769 4 Si s
72 -2.407482 3 O s 110 2.405532 4 Si px
Vector 147 Occ=0.000000D+00 E= 8.687746D-01
MO Center= 5.8D-01, 8.9D-01, -1.3D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.776466 5 C s 112 -1.739169 4 Si pz
196 -1.415418 7 C s 108 1.141731 4 Si pz
109 -1.117952 4 Si s 43 -1.041476 2 C s
10 -0.963435 1 C s 110 -0.753161 4 Si px
14 0.711437 1 C s 106 0.714316 4 Si px
Vector 148 Occ=0.000000D+00 E= 8.984650D-01
MO Center= 8.3D-01, -2.7D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 2.486656 5 C s 167 -2.109552 6 C s
112 -1.610669 4 Si pz 111 -1.289914 4 Si py
244 1.010383 11 H s 45 0.956591 2 C py
245 0.851725 11 H s 39 0.772199 2 C s
335 -0.769073 20 H s 141 -0.711285 5 C pz
Vector 149 Occ=0.000000D+00 E= 9.007920D-01
MO Center= 4.2D-01, 1.4D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.467667 2 C s 72 -3.893620 3 O s
106 -3.172170 4 Si px 109 3.122551 4 Si s
196 -3.123912 7 C s 14 -2.948842 1 C s
111 2.022158 4 Si py 112 -1.853148 4 Si pz
110 1.771057 4 Si px 75 -1.691309 3 O pz
Vector 150 Occ=0.000000D+00 E= 9.228398D-01
MO Center= -4.6D-01, 4.1D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.977534 4 Si py 108 3.361094 4 Si pz
134 -2.639641 5 C s 163 2.581223 6 C s
74 -1.588784 3 O py 138 -1.430998 5 C s
45 1.381510 2 C py 167 1.384670 6 C s
75 -1.318134 3 O pz 194 -1.247598 7 C py
Vector 151 Occ=0.000000D+00 E= 9.391666D-01
MO Center= 6.0D-01, -2.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -9.457624 4 Si s 39 9.161862 2 C s
72 -9.143393 3 O s 93 7.470484 4 Si s
196 -6.797060 7 C s 167 5.525155 6 C s
138 5.491570 5 C s 192 -4.195649 7 C s
108 -3.840717 4 Si pz 44 3.699105 2 C px
Vector 152 Occ=0.000000D+00 E= 9.527909D-01
MO Center= -1.3D+00, -4.2D-01, 4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.145533 2 C s 43 5.285499 2 C s
93 4.947333 4 Si s 109 4.711526 4 Si s
138 -4.487200 5 C s 14 -4.451995 1 C s
167 -4.372581 6 C s 72 -3.748094 3 O s
10 -3.436954 1 C s 108 3.287234 4 Si pz
Vector 153 Occ=0.000000D+00 E= 1.018592D+00
MO Center= -8.3D-01, -4.1D-02, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 13.874491 4 Si s 43 -10.503407 2 C s
93 6.160512 4 Si s 72 5.603624 3 O s
39 -4.751520 2 C s 167 -4.154220 6 C s
138 -4.125572 5 C s 68 -3.821067 3 O s
196 -3.773650 7 C s 44 -2.821834 2 C px
Vector 154 Occ=0.000000D+00 E= 1.026670D+00
MO Center= -1.6D+00, -4.1D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.587142 5 C s 163 -2.496863 6 C s
45 1.618493 2 C py 167 1.601522 6 C s
138 -1.488847 5 C s 223 1.377776 9 H s
233 -1.372752 10 H s 46 1.297668 2 C pz
254 -1.118275 12 H s 244 1.090208 11 H s
Vector 155 Occ=0.000000D+00 E= 1.047214D+00
MO Center= -8.2D-01, -4.7D-01, 5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.231124 6 C s 134 4.097397 5 C s
41 -2.950210 2 C py 107 -2.900654 4 Si py
42 -2.362296 2 C pz 108 -2.236140 4 Si pz
254 1.508147 12 H s 244 -1.481745 11 H s
74 1.436369 3 O py 159 1.307581 6 C s
Vector 156 Occ=0.000000D+00 E= 1.057231D+00
MO Center= 1.7D-01, -1.6D-02, 2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.690144 2 C s 192 -5.453498 7 C s
72 -5.414804 3 O s 43 3.761036 2 C s
109 -3.399545 4 Si s 134 3.304738 5 C s
163 3.272853 6 C s 108 -2.955160 4 Si pz
107 2.330288 4 Si py 106 -2.077907 4 Si px
Vector 157 Occ=0.000000D+00 E= 1.077879D+00
MO Center= 5.0D-01, -8.7D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.197599 5 C s 167 -3.039984 6 C s
163 -2.572753 6 C s 107 -2.523787 4 Si py
134 2.439099 5 C s 108 -2.177761 4 Si pz
12 -1.355558 1 C py 273 -1.341387 14 H s
313 1.335970 18 H s 140 -1.312537 5 C py
Vector 158 Occ=0.000000D+00 E= 1.083757D+00
MO Center= -1.1D+00, -9.6D-02, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.828213 4 Si s 39 4.331238 2 C s
68 -3.774252 3 O s 192 3.533568 7 C s
93 3.304039 4 Si s 196 -3.237944 7 C s
108 3.194308 4 Si pz 107 -2.675811 4 Si py
110 2.245189 4 Si px 112 -2.097161 4 Si pz
Vector 159 Occ=0.000000D+00 E= 1.099927D+00
MO Center= 7.0D-01, 2.2D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.882298 6 C s 136 1.837418 5 C py
166 1.826124 6 C pz 194 -1.784164 7 C py
323 1.727370 19 H s 138 -1.624177 5 C s
325 -1.625525 19 H s 333 -1.630092 20 H s
335 1.600059 20 H s 198 1.578289 7 C py
Vector 160 Occ=0.000000D+00 E= 1.101865D+00
MO Center= -1.3D-03, -8.1D-02, 8.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.454467 4 Si s 93 6.428882 4 Si s
196 -4.266231 7 C s 72 3.620195 3 O s
138 -3.552359 5 C s 167 -3.454442 6 C s
106 2.768544 4 Si px 14 2.665271 1 C s
122 -2.635476 4 Si dyy 124 -2.581224 4 Si dzz
Vector 161 Occ=0.000000D+00 E= 1.105002D+00
MO Center= 2.4D-01, -1.8D-01, 2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.422687 1 C s 43 -7.522538 2 C s
68 -4.079380 3 O s 109 3.037788 4 Si s
44 2.847574 2 C px 15 2.376564 1 C px
72 1.875652 3 O s 108 -1.737902 4 Si pz
42 -1.472457 2 C pz 107 1.438862 4 Si py
Vector 162 Occ=0.000000D+00 E= 1.110785D+00
MO Center= -1.1D-01, 1.3D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.746511 4 Si s 110 4.696637 4 Si px
72 -4.602190 3 O s 39 4.151180 2 C s
93 4.166285 4 Si s 196 -4.140529 7 C s
106 -2.834750 4 Si px 10 -2.404410 1 C s
134 2.243930 5 C s 163 2.177463 6 C s
Vector 163 Occ=0.000000D+00 E= 1.119467D+00
MO Center= 1.2D+00, 6.0D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.963034 5 C s 163 -1.962896 6 C s
194 -1.463174 7 C py 195 -1.216080 7 C pz
130 -0.940803 5 C s 159 0.940235 6 C s
111 -0.890565 4 Si py 166 -0.852411 6 C pz
182 0.788994 6 C dzz 153 -0.784650 5 C dzz
Vector 164 Occ=0.000000D+00 E= 1.133473D+00
MO Center= -1.7D-01, 6.3D-02, -5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.645741 4 Si s 93 6.199761 4 Si s
106 -3.472988 4 Si px 72 -3.023544 3 O s
138 -2.950622 5 C s 167 -2.898341 6 C s
110 2.637833 4 Si px 134 2.532222 5 C s
163 2.459981 6 C s 43 -2.438503 2 C s
Vector 165 Occ=0.000000D+00 E= 1.141760D+00
MO Center= -3.9D-01, -3.3D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.855956 5 C px 164 -1.861939 6 C px
12 -1.567095 1 C py 45 -1.535379 2 C py
13 -1.282528 1 C pz 305 -1.268462 17 H s
46 -1.244148 2 C pz 285 1.229985 15 H s
245 -1.153222 11 H s 255 1.141829 12 H s
Vector 166 Occ=0.000000D+00 E= 1.148683D+00
MO Center= 1.2D-02, -1.6D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.601689 2 C s 72 -8.001638 3 O s
43 5.356084 2 C s 109 -4.712606 4 Si s
192 -4.263344 7 C s 196 -3.907783 7 C s
35 -3.750925 2 C s 93 3.765576 4 Si s
167 3.718962 6 C s 138 3.654902 5 C s
Vector 167 Occ=0.000000D+00 E= 1.162705D+00
MO Center= -1.4D+00, -5.2D-01, 6.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.425642 1 C py 138 1.972031 5 C s
13 1.949330 1 C pz 167 -1.918141 6 C s
104 1.396142 4 Si py 223 1.270890 9 H s
233 -1.271291 10 H s 54 1.257151 2 C dxy
105 1.175966 4 Si pz 225 -1.133961 9 H s
Vector 168 Occ=0.000000D+00 E= 1.165573D+00
MO Center= 1.1D+00, 3.1D-01, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.791851 5 C s 138 1.466079 5 C s
163 -1.387351 6 C s 324 1.209045 19 H s
93 -1.110292 4 Si s 334 -1.113985 20 H s
107 -1.074697 4 Si py 109 -1.059461 4 Si s
108 -1.038159 4 Si pz 41 0.976130 2 C py
Vector 169 Occ=0.000000D+00 E= 1.166949D+00
MO Center= 5.8D-02, 2.6D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.386064 4 Si s 109 6.847362 4 Si s
72 -5.040227 3 O s 43 4.545216 2 C s
68 4.227104 3 O s 14 -2.938814 1 C s
10 2.499884 1 C s 92 -2.420606 4 Si s
124 -2.136645 4 Si dzz 122 -2.074572 4 Si dyy
Vector 170 Occ=0.000000D+00 E= 1.174772D+00
MO Center= -2.9D-01, -6.2D-02, 8.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 16.991771 4 Si s 109 12.858900 4 Si s
72 -10.979667 3 O s 14 -10.353612 1 C s
73 -5.917676 3 O px 43 5.642949 2 C s
68 5.307099 3 O s 44 -4.789659 2 C px
106 -4.787053 4 Si px 39 -3.754387 2 C s
Vector 171 Occ=0.000000D+00 E= 1.190454D+00
MO Center= 9.4D-01, -2.6D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.475702 5 C s 163 -5.466088 6 C s
111 3.052002 4 Si py 165 -2.664045 6 C py
112 2.627531 4 Si pz 137 -2.635336 5 C pz
104 -2.158580 4 Si py 105 -1.831897 4 Si pz
107 -1.806358 4 Si py 141 1.665575 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.198424D+00
MO Center= 3.0D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.670971 2 C s 72 -7.906826 3 O s
93 6.568944 4 Si s 14 4.178564 1 C s
196 -3.633690 7 C s 112 -3.565357 4 Si pz
43 3.128436 2 C s 111 2.983667 4 Si py
35 -2.743261 2 C s 44 2.529671 2 C px
Vector 173 Occ=0.000000D+00 E= 1.211202D+00
MO Center= 8.0D-01, -2.1D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.770245 6 C s 138 -2.423336 5 C s
93 -1.448016 4 Si s 314 -1.228261 18 H s
168 -1.187764 6 C px 274 1.192003 14 H s
45 1.115264 2 C py 139 1.048365 5 C px
178 -1.010639 6 C dxy 150 -0.957198 5 C dxz
Vector 174 Occ=0.000000D+00 E= 1.213567D+00
MO Center= 8.2D-01, 7.7D-01, -8.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.427047 4 Si s 72 -6.537199 3 O s
106 -4.453216 4 Si px 73 -3.673985 3 O px
109 2.859696 4 Si s 110 2.658675 4 Si px
112 -2.422931 4 Si pz 111 2.261257 4 Si py
192 2.148016 7 C s 124 -1.952820 4 Si dzz
Vector 175 Occ=0.000000D+00 E= 1.230217D+00
MO Center= 1.2D-01, -1.7D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.291045 5 C s 163 -3.245195 6 C s
107 -2.335963 4 Si py 108 -1.701815 4 Si pz
164 -1.172660 6 C px 177 1.158602 6 C dxx
148 -1.137289 5 C dxx 120 -1.069618 4 Si dxy
74 1.045768 3 O py 135 1.042382 5 C px
Vector 176 Occ=0.000000D+00 E= 1.238156D+00
MO Center= 6.8D-01, -1.8D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.357164 4 Si s 14 -5.819162 1 C s
39 5.487323 2 C s 72 -5.348944 3 O s
93 5.251114 4 Si s 43 4.974449 2 C s
10 -3.425180 1 C s 112 2.690439 4 Si pz
138 -2.423808 5 C s 167 -2.366212 6 C s
Vector 177 Occ=0.000000D+00 E= 1.247390D+00
MO Center= -1.2D+00, -4.3D-01, 5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.602812 1 C s 10 7.159326 1 C s
43 -6.910209 2 C s 68 6.613540 3 O s
39 -4.651120 2 C s 192 3.218401 7 C s
109 2.881612 4 Si s 11 2.509464 1 C px
42 1.977121 2 C pz 44 1.978247 2 C px
Vector 178 Occ=0.000000D+00 E= 1.259915D+00
MO Center= -1.6D-01, -6.9D-02, 7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.795569 4 Si py 112 2.193959 4 Si pz
134 2.087666 5 C s 163 -2.045781 6 C s
70 1.198731 3 O py 107 -1.176770 4 Si py
275 -1.106034 14 H s 315 1.092776 18 H s
108 -1.044287 4 Si pz 71 0.999566 3 O pz
Vector 179 Occ=0.000000D+00 E= 1.263650D+00
MO Center= -2.4D-01, 2.8D-01, -3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.310838 2 C s 14 -8.855166 1 C s
39 4.709389 2 C s 44 -4.321301 2 C px
167 -3.382952 6 C s 138 -3.345199 5 C s
196 2.975829 7 C s 73 2.421805 3 O px
72 -2.406713 3 O s 93 -2.229461 4 Si s
Vector 180 Occ=0.000000D+00 E= 1.294036D+00
MO Center= -3.0D-01, -1.6D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.381753 2 C s 196 -6.424407 7 C s
10 -5.366451 1 C s 39 5.386573 2 C s
72 -5.318132 3 O s 109 -4.556500 4 Si s
14 -4.327834 1 C s 134 3.059484 5 C s
163 2.787591 6 C s 112 -2.706683 4 Si pz
Vector 181 Occ=0.000000D+00 E= 1.303274D+00
MO Center= -2.6D-01, -3.4D-01, 4.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -6.479547 6 C s 134 6.385783 5 C s
104 -3.628005 4 Si py 165 -3.610658 6 C py
137 -3.373491 5 C pz 105 -3.075972 4 Si pz
255 2.868544 12 H s 245 -2.800427 11 H s
111 2.510314 4 Si py 265 -2.362108 13 H s
Vector 182 Occ=0.000000D+00 E= 1.314529D+00
MO Center= 9.4D-01, 7.1D-01, -8.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.993761 7 C s 163 -7.311985 6 C s
134 -6.989795 5 C s 72 5.309024 3 O s
112 -5.276523 4 Si pz 195 5.029854 7 C pz
105 4.940243 4 Si pz 111 4.349473 4 Si py
123 4.289944 4 Si dyz 104 -4.133544 4 Si py
Vector 183 Occ=0.000000D+00 E= 1.335059D+00
MO Center= 6.1D-02, -1.9D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.711186 5 C s 163 -4.491129 6 C s
165 -2.265727 6 C py 104 -2.217568 4 Si py
137 -2.184249 5 C pz 105 -1.877604 4 Si pz
178 1.533297 6 C dxy 150 1.492366 5 C dxz
130 -1.320245 5 C s 138 1.285376 5 C s
Vector 184 Occ=0.000000D+00 E= 1.345450D+00
MO Center= -1.8D+00, -2.0D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.428558 1 C s 93 -7.446514 4 Si s
11 4.398611 1 C px 14 3.645289 1 C s
167 3.426021 6 C s 138 3.344307 5 C s
109 -3.310086 4 Si s 73 3.086199 3 O px
72 2.703014 3 O s 43 -2.317132 2 C s
Vector 185 Occ=0.000000D+00 E= 1.364991D+00
MO Center= -9.4D-01, -6.9D-02, 5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.301640 4 Si s 93 6.956167 4 Si s
10 6.274563 1 C s 14 -4.722165 1 C s
39 -4.601450 2 C s 40 3.752607 2 C px
138 -3.628579 5 C s 192 -3.630037 7 C s
167 -3.378686 6 C s 44 -2.330034 2 C px
Vector 186 Occ=0.000000D+00 E= 1.370845D+00
MO Center= 1.1D+00, -7.2D-02, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -4.883618 6 C s 134 4.819088 5 C s
167 -3.126940 6 C s 138 2.930277 5 C s
107 -2.329025 4 Si py 108 -1.992407 4 Si pz
137 -1.848084 5 C pz 165 -1.574287 6 C py
179 1.521019 6 C dxz 159 1.400193 6 C s
Vector 187 Occ=0.000000D+00 E= 1.399005D+00
MO Center= -3.8D-01, -2.6D-01, 3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.802642 4 Si s 39 9.632171 2 C s
72 -7.821872 3 O s 163 -3.722704 6 C s
40 -3.629983 2 C px 134 -3.621013 5 C s
6 -3.220292 1 C s 24 -3.234193 1 C dxx
68 3.168708 3 O s 119 -2.744246 4 Si dxx
Vector 188 Occ=0.000000D+00 E= 1.403443D+00
MO Center= -3.1D-01, -1.2D-01, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.013321 5 C s 167 -3.884076 6 C s
163 -2.596951 6 C s 134 2.511659 5 C s
136 -1.746133 5 C py 244 1.726316 11 H s
254 -1.722414 12 H s 207 1.567305 7 C dxy
166 -1.551982 6 C pz 107 -1.453893 4 Si py
Vector 189 Occ=0.000000D+00 E= 1.407765D+00
MO Center= 1.9D-02, 1.4D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.545326 4 Si s 93 -7.306745 4 Si s
10 -7.106852 1 C s 192 6.917813 7 C s
72 5.715467 3 O s 167 -4.522197 6 C s
138 -4.170677 5 C s 196 3.154426 7 C s
39 -2.969791 2 C s 112 2.879170 4 Si pz
Vector 190 Occ=0.000000D+00 E= 1.413282D+00
MO Center= 3.1D-01, 1.6D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 19.359360 4 Si s 10 -7.047458 1 C s
134 -6.508489 5 C s 163 -6.365178 6 C s
72 -6.290036 3 O s 192 -6.013633 7 C s
6 3.909084 1 C s 109 -3.770554 4 Si s
73 -3.526482 3 O px 14 -3.374810 1 C s
Vector 191 Occ=0.000000D+00 E= 1.420260D+00
MO Center= 1.6D-01, 2.9D-01, -3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.894558 5 C s 167 -4.682918 6 C s
163 -3.901033 6 C s 134 3.734680 5 C s
107 -2.987830 4 Si py 108 -2.496021 4 Si pz
333 -1.867621 20 H s 323 1.811382 19 H s
136 -1.741815 5 C py 207 1.749610 7 C dxy
Vector 192 Occ=0.000000D+00 E= 1.437078D+00
MO Center= 1.1D+00, -2.1D-01, 3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.811106 4 Si s 138 -5.006033 5 C s
167 -4.716761 6 C s 43 -4.129174 2 C s
196 3.205966 7 C s 112 2.616455 4 Si pz
314 2.410540 18 H s 274 2.373411 14 H s
166 2.218627 6 C pz 111 -2.086323 4 Si py
Vector 193 Occ=0.000000D+00 E= 1.438572D+00
MO Center= 2.9D-01, 7.2D-03, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.059726 5 C s 163 -3.310084 6 C s
167 -2.170905 6 C s 138 1.771249 5 C s
136 -1.579766 5 C py 179 -1.570502 6 C dxz
130 -1.507615 5 C s 207 -1.418963 7 C dxy
151 -1.410015 5 C dyy 182 1.359896 6 C dzz
Vector 194 Occ=0.000000D+00 E= 1.439130D+00
MO Center= 2.3D-01, 3.2D-01, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.896091 7 C s 93 -3.351459 4 Si s
196 3.144451 7 C s 163 2.955797 6 C s
193 -2.387365 7 C px 10 2.096490 1 C s
106 -1.762155 4 Si px 112 1.769852 4 Si pz
343 1.735022 21 H s 103 1.703964 4 Si px
Vector 195 Occ=0.000000D+00 E= 1.451096D+00
MO Center= 2.0D-01, 1.7D-01, -2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -1.988125 6 C s 134 1.962053 5 C s
167 -1.966879 6 C s 194 -1.888322 7 C py
138 1.842837 5 C s 323 1.845211 19 H s
293 -1.783839 16 H s 333 -1.783716 20 H s
263 1.705359 13 H s 233 1.694708 10 H s
Vector 196 Occ=0.000000D+00 E= 1.454067D+00
MO Center= 7.1D-01, -1.2D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.572172 4 Si s 39 -4.144014 2 C s
43 3.805290 2 C s 196 3.224975 7 C s
72 -2.852928 3 O s 138 -2.291823 5 C s
167 -2.284901 6 C s 192 2.102298 7 C s
193 2.096763 7 C px 134 -2.034654 5 C s
Vector 197 Occ=0.000000D+00 E= 1.463535D+00
MO Center= -1.7D+00, -3.1D-01, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.083352 9 H s 233 -3.094710 10 H s
12 1.913257 1 C py 41 1.884218 2 C py
243 1.877178 11 H s 253 -1.875697 12 H s
29 -1.740633 1 C dzz 27 1.731242 1 C dyy
166 1.682714 6 C pz 240 1.616740 10 H py
Vector 198 Occ=0.000000D+00 E= 1.467902D+00
MO Center= 1.2D+00, -1.9D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -2.760194 6 C px 135 2.605806 5 C px
303 2.297005 17 H s 283 -2.177741 15 H s
304 1.908984 17 H s 313 -1.814914 18 H s
273 1.755273 14 H s 284 -1.744480 15 H s
10 1.429423 1 C s 309 -1.422244 17 H px
Vector 199 Occ=0.000000D+00 E= 1.469316D+00
MO Center= -1.6D+00, -5.2D-01, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.409994 1 C s 39 -4.555967 2 C s
43 -4.457058 2 C s 192 3.922115 7 C s
6 -2.855855 1 C s 27 -2.719010 1 C dyy
29 -2.556873 1 C dzz 138 2.259061 5 C s
223 2.169549 9 H s 214 -2.151806 8 H s
Vector 200 Occ=0.000000D+00 E= 1.482237D+00
MO Center= 8.3D-02, -2.9D-01, 3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173520 2 C py 243 2.158368 11 H s
253 -2.110963 12 H s 104 1.950670 4 Si py
244 1.775811 11 H s 42 1.759914 2 C pz
254 -1.658479 12 H s 105 1.563151 4 Si pz
177 1.544963 6 C dxx 137 1.442534 5 C pz
Vector 201 Occ=0.000000D+00 E= 1.486601D+00
MO Center= -9.2D-01, -2.7D-01, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.171464 2 C s 134 4.074932 5 C s
163 3.875997 6 C s 196 -3.361819 7 C s
109 3.252866 4 Si s 39 -3.203871 2 C s
40 3.009540 2 C px 130 -2.002664 5 C s
159 -1.862140 6 C s 57 -1.840057 2 C dyz
Vector 202 Occ=0.000000D+00 E= 1.516492D+00
MO Center= -7.9D-01, -3.1D-01, 5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 11.578597 4 Si s 39 -9.729030 2 C s
43 -8.334251 2 C s 93 6.864287 4 Si s
192 -5.534429 7 C s 134 3.944329 5 C s
167 -3.170132 6 C s 163 -2.960591 6 C s
254 2.830188 12 H s 73 -2.813108 3 O px
Vector 203 Occ=0.000000D+00 E= 1.517424D+00
MO Center= 5.5D-01, -2.4D-01, 6.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.432718 6 C s 134 10.819131 5 C s
109 -3.689511 4 Si s 159 3.385163 6 C s
39 3.288698 2 C s 130 -3.272627 5 C s
43 3.139214 2 C s 177 3.145940 6 C dxx
148 -2.786378 5 C dxx 151 -2.722095 5 C dyy
Vector 204 Occ=0.000000D+00 E= 1.525015D+00
MO Center= 3.5D-01, 1.5D-01, -1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 13.531222 4 Si s 72 -10.907970 3 O s
43 6.739917 2 C s 192 -5.473177 7 C s
14 -5.085008 1 C s 106 -4.832856 4 Si px
39 4.011257 2 C s 73 -3.218716 3 O px
6 -3.200616 1 C s 109 2.918566 4 Si s
Vector 205 Occ=0.000000D+00 E= 1.545020D+00
MO Center= 1.9D-01, -9.0D-02, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.101661 2 C s 109 -8.515277 4 Si s
134 -7.028265 5 C s 10 6.917367 1 C s
163 -6.609518 6 C s 112 -4.462622 4 Si pz
93 3.849337 4 Si s 111 3.600955 4 Si py
14 -3.470130 1 C s 6 -3.056468 1 C s
Vector 206 Occ=0.000000D+00 E= 1.562845D+00
MO Center= -1.1D+00, -2.5D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 23.519008 4 Si s 39 -16.917020 2 C s
192 12.964790 7 C s 43 -12.866780 2 C s
93 -12.310487 4 Si s 72 10.242863 3 O s
14 9.782126 1 C s 10 9.236445 1 C s
167 -9.232418 6 C s 138 -9.143265 5 C s
Vector 207 Occ=0.000000D+00 E= 1.582480D+00
MO Center= 2.1D-01, 4.9D-01, -6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.983365 7 C s 109 13.156343 4 Si s
188 -5.845306 7 C s 209 -4.594544 7 C dyy
206 -4.552312 7 C dxx 211 -4.571518 7 C dzz
93 -4.225019 4 Si s 138 -3.694406 5 C s
167 -3.542516 6 C s 43 -2.632670 2 C s
Vector 208 Occ=0.000000D+00 E= 1.585831D+00
MO Center= -5.4D-01, -1.6D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.130103 5 C s 163 -3.025583 6 C s
243 2.434831 11 H s 253 -2.415054 12 H s
25 2.157054 1 C dxy 54 2.025870 2 C dxy
167 -1.997326 6 C s 26 1.794914 1 C dxz
138 1.767591 5 C s 41 1.676823 2 C py
Vector 209 Occ=0.000000D+00 E= 1.596102D+00
MO Center= 3.7D-02, -1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 21.028820 4 Si s 93 -16.785145 4 Si s
134 13.890843 5 C s 163 13.846297 6 C s
72 6.459980 3 O s 10 5.602136 1 C s
130 -5.525667 5 C s 159 -5.497984 6 C s
138 -5.318226 5 C s 167 -5.299282 6 C s
Vector 210 Occ=0.000000D+00 E= 1.617927D+00
MO Center= -1.8D+00, -3.3D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.652138 4 Si s 39 -7.708240 2 C s
43 -6.893248 2 C s 10 -6.071523 1 C s
14 -5.622739 1 C s 163 -4.301706 6 C s
134 -4.232221 5 C s 72 3.560802 3 O s
254 3.539377 12 H s 244 3.502605 11 H s
Vector 211 Occ=0.000000D+00 E= 1.623601D+00
MO Center= 3.6D-01, 2.3D-01, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.790192 7 C s 39 -10.782641 2 C s
163 -7.938023 6 C s 134 -7.879399 5 C s
93 7.353678 4 Si s 112 6.095321 4 Si pz
167 -5.333507 6 C s 138 -5.300372 5 C s
111 -4.998847 4 Si py 14 -4.211265 1 C s
Vector 212 Occ=0.000000D+00 E= 1.635794D+00
MO Center= 9.5D-01, -2.5D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.916497 5 C s 167 -8.735315 6 C s
134 5.335024 5 C s 163 -5.191556 6 C s
284 -2.713751 15 H s 304 2.694601 17 H s
264 -2.638786 13 H s 294 2.599069 16 H s
274 -2.464143 14 H s 104 2.432465 4 Si py
Vector 213 Occ=0.000000D+00 E= 1.658159D+00
MO Center= -4.5D-02, -4.2D-01, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.995181 2 C s 109 13.659461 4 Si s
167 -8.572656 6 C s 138 -8.388752 5 C s
35 -8.273216 2 C s 10 -8.173602 1 C s
56 -5.621706 2 C dyy 58 -5.387152 2 C dzz
72 -5.378533 3 O s 53 -4.830714 2 C dxx
Vector 214 Occ=0.000000D+00 E= 1.681410D+00
MO Center= 3.6D-03, -7.6D-02, 1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.056480 2 C s 93 13.359995 4 Si s
138 8.155820 5 C s 167 7.698791 6 C s
72 -7.570322 3 O s 10 -6.739015 1 C s
109 -6.143349 4 Si s 134 -5.834825 5 C s
196 -5.832878 7 C s 163 -5.402447 6 C s
Vector 215 Occ=0.000000D+00 E= 1.685968D+00
MO Center= 1.1D+00, -1.4D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -7.591195 6 C s 167 7.475373 6 C s
134 7.195080 5 C s 138 -6.606690 5 C s
159 6.618428 6 C s 130 -6.278818 5 C s
182 4.210127 6 C dzz 177 4.152011 6 C dxx
180 4.007758 6 C dyy 148 -3.953962 5 C dxx
Vector 216 Occ=0.000000D+00 E= 1.689091D+00
MO Center= 3.9D-01, 4.8D-01, -5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 12.947770 4 Si s 196 10.560970 7 C s
39 9.861635 2 C s 72 -9.854055 3 O s
14 -4.952109 1 C s 35 -4.826966 2 C s
10 -4.733164 1 C s 188 4.747728 7 C s
112 3.443274 4 Si pz 56 -3.047756 2 C dyy
Vector 217 Occ=0.000000D+00 E= 1.727439D+00
MO Center= 3.6D-01, 8.8D-02, -9.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.482686 4 Si s 39 -6.666221 2 C s
68 5.825472 3 O s 72 -5.486110 3 O s
106 -5.092480 4 Si px 192 4.675279 7 C s
73 -4.150032 3 O px 103 4.044229 4 Si px
138 3.272245 5 C s 188 -3.150416 7 C s
Vector 218 Occ=0.000000D+00 E= 1.759633D+00
MO Center= -2.4D-01, 2.3D-02, -3.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.453816 1 C s 192 -6.503897 7 C s
39 6.171783 2 C s 43 -5.239853 2 C s
10 -5.078293 1 C s 93 4.798993 4 Si s
44 4.575626 2 C px 109 -4.493155 4 Si s
72 -4.230634 3 O s 188 3.722210 7 C s
Vector 219 Occ=0.000000D+00 E= 1.886293D+00
MO Center= 5.0D-01, 1.5D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.524044 4 Si s 68 -8.123043 3 O s
39 7.684335 2 C s 103 -6.549258 4 Si px
72 -5.678055 3 O s 69 -3.851426 3 O px
10 -3.745453 1 C s 119 2.891713 4 Si dxx
192 -2.711306 7 C s 188 2.615649 7 C s
Vector 220 Occ=0.000000D+00 E= 1.891835D+00
MO Center= -6.3D-02, -1.2D-03, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.197345 5 C s 163 -5.117987 6 C s
130 -2.312302 5 C s 159 2.259344 6 C s
148 -1.897337 5 C dxx 177 1.898187 6 C dxx
151 -1.666404 5 C dyy 182 1.663495 6 C dzz
153 -1.621376 5 C dzz 180 1.529316 6 C dyy
Vector 221 Occ=0.000000D+00 E= 1.966551D+00
MO Center= -3.7D-01, 3.2D-02, -4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.249229 4 Si s 196 3.629032 7 C s
134 -3.536703 5 C s 163 -3.499227 6 C s
39 -3.301707 2 C s 73 -2.742372 3 O px
14 -2.464179 1 C s 44 -2.183621 2 C px
72 -1.831555 3 O s 112 1.791027 4 Si pz
Vector 222 Occ=0.000000D+00 E= 1.988027D+00
MO Center= 5.8D-01, 1.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.162915 5 C s 163 -3.165649 6 C s
104 -2.000151 4 Si py 120 -1.925910 4 Si dxy
105 -1.627745 4 Si pz 121 -1.493749 4 Si dxz
138 1.177110 5 C s 167 -1.144507 6 C s
114 1.114881 4 Si dxy 124 -1.035153 4 Si dzz
Vector 223 Occ=0.000000D+00 E= 2.080176D+00
MO Center= 1.6D-01, 5.8D-03, -4.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.398920 2 C s 14 -5.409478 1 C s
93 -5.013776 4 Si s 68 -3.497234 3 O s
123 3.264707 4 Si dyz 109 2.852253 4 Si s
10 2.544092 1 C s 40 2.380147 2 C px
138 -2.225703 5 C s 167 -2.211458 6 C s
Vector 224 Occ=0.000000D+00 E= 2.105825D+00
MO Center= -2.7D-01, 1.4D-02, -2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 2.122191 4 Si dxy 121 1.718910 4 Si dxz
54 1.273643 2 C dxy 56 1.091900 2 C dyy
293 -1.056251 16 H s 55 1.050218 2 C dxz
130 -1.042325 5 C s 263 1.046103 13 H s
58 -1.019836 2 C dzz 159 1.007248 6 C s
Vector 225 Occ=0.000000D+00 E= 2.144919D+00
MO Center= 5.4D-01, 6.8D-02, -7.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.725157 4 Si s 121 -3.108351 4 Si dxz
120 2.484341 4 Si dxy 72 -1.942359 3 O s
68 -1.922415 3 O s 14 1.510182 1 C s
71 -1.454778 3 O pz 115 1.429881 4 Si dxz
181 1.324658 6 C dyz 35 1.215213 2 C s
Vector 226 Occ=0.000000D+00 E= 2.182156D+00
MO Center= 1.1D-01, 1.8D-02, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.723224 4 Si dyy 124 -1.693507 4 Si dzz
120 1.441830 4 Si dxy 121 1.303835 4 Si dxz
177 -1.172321 6 C dxx 148 1.158672 5 C dxx
70 1.121405 3 O py 283 -1.077984 15 H s
303 1.066243 17 H s 71 0.921017 3 O pz
Vector 227 Occ=0.000000D+00 E= 2.307162D+00
MO Center= -6.6D-01, -1.1D-02, -5.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.213641 3 O s 39 -4.479842 2 C s
43 -3.998924 2 C s 196 2.272492 7 C s
40 -1.995237 2 C px 93 1.916387 4 Si s
42 1.795244 2 C pz 14 1.674482 1 C s
123 1.578777 4 Si dyz 103 1.532453 4 Si px
Vector 228 Occ=0.000000D+00 E= 2.507601D+00
MO Center= -3.6D-01, 1.0D-01, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -6.694361 4 Si s 72 6.472519 3 O s
109 5.948457 4 Si s 39 -4.381336 2 C s
43 -4.032006 2 C s 92 3.615319 4 Si s
68 -3.368470 3 O s 69 -3.157678 3 O px
73 2.464412 3 O px 138 -2.309122 5 C s
Vector 229 Occ=0.000000D+00 E= 2.611262D+00
MO Center= -2.3D+00, -5.6D-01, 6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.171243 5 C s 167 -4.131996 6 C s
223 2.410502 9 H s 233 -2.409971 10 H s
243 -2.407609 11 H s 253 2.412705 12 H s
111 -2.026109 4 Si py 41 -1.873045 2 C py
12 1.725507 1 C py 112 -1.643628 4 Si pz
Vector 230 Occ=0.000000D+00 E= 2.624513D+00
MO Center= 1.3D+00, 1.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 -1.863948 17 H s 107 1.839846 4 Si py
138 -1.830330 5 C s 283 1.817232 15 H s
167 1.638291 6 C s 108 1.461700 4 Si pz
333 -1.396420 20 H s 323 1.372494 19 H s
263 -1.313718 13 H s 168 -1.288376 6 C px
Vector 231 Occ=0.000000D+00 E= 2.652436D+00
MO Center= 7.3D-01, 1.2D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -11.666861 4 Si s 43 11.354276 2 C s
14 -6.496065 1 C s 167 5.312227 6 C s
138 5.175273 5 C s 39 4.659812 2 C s
112 -4.562220 4 Si pz 196 -4.320273 7 C s
111 3.753352 4 Si py 72 -3.223272 3 O s
Vector 232 Occ=0.000000D+00 E= 2.766825D+00
MO Center= 2.7D-02, -1.6D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.734069 4 Si s 39 5.938603 2 C s
72 -5.463765 3 O s 92 5.291480 4 Si s
109 4.098306 4 Si s 119 -4.104482 4 Si dxx
124 -3.937930 4 Si dzz 122 -3.790045 4 Si dyy
192 -3.471788 7 C s 196 -3.345833 7 C s
Vector 233 Occ=0.000000D+00 E= 2.783097D+00
MO Center= -7.5D-01, -2.6D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 14.251139 4 Si s 213 -3.450708 8 H s
134 -3.394155 5 C s 163 -3.411040 6 C s
92 3.336758 4 Si s 72 -3.128267 3 O s
73 -3.026407 3 O px 122 -2.990317 4 Si dyy
124 -2.856583 4 Si dzz 39 -2.784068 2 C s
Vector 234 Occ=0.000000D+00 E= 2.822928D+00
MO Center= 8.6D-01, 8.0D-01, -9.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 2.728556 19 H s 333 -2.731170 20 H s
194 -1.924432 7 C py 263 1.865991 13 H s
293 -1.872656 16 H s 195 -1.562616 7 C pz
295 1.456093 16 H s 265 -1.427832 13 H s
134 1.258807 5 C s 163 -1.240906 6 C s
Vector 235 Occ=0.000000D+00 E= 2.830166D+00
MO Center= 1.0D+00, -1.9D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.107075 14 H s 313 -3.089188 18 H s
166 -1.569392 6 C pz 136 -1.497294 5 C py
135 1.389110 5 C px 164 -1.331626 6 C px
130 -1.280439 5 C s 163 -1.250727 6 C s
159 1.223526 6 C s 134 1.193357 5 C s
Vector 236 Occ=0.000000D+00 E= 2.839741D+00
MO Center= 9.0D-01, 5.2D-01, -5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.239744 2 C s 43 4.717843 2 C s
343 -3.577941 21 H s 93 -3.004179 4 Si s
73 2.639078 3 O px 193 2.453530 7 C px
213 2.293385 8 H s 109 -2.182576 4 Si s
14 -2.022552 1 C s 68 -1.961533 3 O s
Vector 237 Occ=0.000000D+00 E= 2.855390D+00
MO Center= 1.7D+00, -3.1D-01, 3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.848080 4 Si s 72 -4.794229 3 O s
39 4.138170 2 C s 303 2.677353 17 H s
283 2.659984 15 H s 68 2.274085 3 O s
119 -2.161809 4 Si dxx 103 2.066062 4 Si px
43 1.885150 2 C s 293 -1.705444 16 H s
Vector 238 Occ=0.000000D+00 E= 2.876723D+00
MO Center= -5.2D-01, -7.7D-02, 7.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 10.211613 4 Si s 43 8.773709 2 C s
14 -8.087510 1 C s 109 -7.469670 4 Si s
72 -3.895680 3 O s 130 2.560306 5 C s
159 2.536551 6 C s 134 -2.352228 5 C s
163 -2.317151 6 C s 293 -2.144025 16 H s
Vector 239 Occ=0.000000D+00 E= 2.882646D+00
MO Center= -1.4D+00, -6.1D-01, 7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 2.535633 11 H s 253 -2.499733 12 H s
233 -1.827865 10 H s 223 1.739353 9 H s
41 1.485254 2 C py 245 -1.473442 11 H s
255 1.448231 12 H s 111 1.287144 4 Si py
45 -1.278491 2 C py 42 1.197369 2 C pz
Vector 240 Occ=0.000000D+00 E= 2.935567D+00
MO Center= -1.4D+00, -4.7D-02, 2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 9.889458 4 Si s 14 6.318231 1 C s
43 -5.319950 2 C s 223 3.018771 9 H s
73 -3.003644 3 O px 233 3.012758 10 H s
72 -2.654111 3 O s 10 -2.497308 1 C s
35 2.282879 2 C s 39 -2.263411 2 C s
Vector 241 Occ=0.000000D+00 E= 2.971848D+00
MO Center= -1.8D+00, -7.5D-01, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -5.908928 4 Si s 43 5.434667 2 C s
112 -3.808101 4 Si pz 111 3.113788 4 Si py
44 2.758333 2 C px 243 2.739188 11 H s
253 2.733152 12 H s 14 2.272900 1 C s
72 -1.879499 3 O s 167 1.870646 6 C s
Vector 242 Occ=0.000000D+00 E= 3.084447D+00
MO Center= -1.6D+00, -3.3D-01, 3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.129116 4 Si s 72 -7.196764 3 O s
68 6.466225 3 O s 43 6.064281 2 C s
10 -3.687400 1 C s 14 -3.539582 1 C s
106 -2.001012 4 Si px 223 1.972797 9 H s
233 1.972330 10 H s 85 -1.688921 3 O dyy
Vector 243 Occ=0.000000D+00 E= 3.119750D+00
MO Center= 1.3D+00, -1.5D-01, -6.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.715907 6 C s 196 -3.511037 7 C s
163 -3.404662 6 C s 104 -3.040268 4 Si py
293 2.649033 16 H s 323 -2.473961 19 H s
313 2.390115 18 H s 192 2.217315 7 C s
303 2.086914 17 H s 333 -1.652476 20 H s
Vector 244 Occ=0.000000D+00 E= 3.120508D+00
MO Center= 1.3D+00, 6.7D-01, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.755742 5 C s 134 -3.468344 5 C s
196 -3.306766 7 C s 105 3.077559 4 Si pz
263 2.687617 13 H s 273 2.416774 14 H s
333 -2.403069 20 H s 283 2.141838 15 H s
192 2.079163 7 C s 112 -1.608228 4 Si pz
Vector 245 Occ=0.000000D+00 E= 3.170677D+00
MO Center= 1.0D+00, 2.5D-01, -2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.802897 4 Si s 43 2.374365 2 C s
10 1.699425 1 C s 192 -1.581122 7 C s
263 -1.378982 13 H s 130 1.370897 5 C s
159 1.350280 6 C s 14 -1.339377 1 C s
293 -1.343816 16 H s 273 -1.331231 14 H s
Vector 246 Occ=0.000000D+00 E= 3.190457D+00
MO Center= 1.2D+00, 3.8D-02, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
293 -2.025621 16 H s 263 1.955112 13 H s
313 1.507058 18 H s 273 -1.405429 14 H s
333 -1.394321 20 H s 323 1.312195 19 H s
166 1.291095 6 C pz 181 -1.210532 6 C dyz
136 1.178791 5 C py 283 1.108862 15 H s
Vector 247 Occ=0.000000D+00 E= 3.198013D+00
MO Center= -7.7D-01, -1.8D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.735376 15 H s 303 -2.581790 17 H s
138 1.788702 5 C s 167 -1.716686 6 C s
130 -1.699505 5 C s 159 1.605856 6 C s
233 -1.545980 10 H s 223 1.519469 9 H s
293 -1.395350 16 H s 148 -1.356527 5 C dxx
Vector 248 Occ=0.000000D+00 E= 3.207860D+00
MO Center= 1.2D+00, 5.4D-01, -5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.058231 21 H s 188 -2.631658 7 C s
196 2.157363 7 C s 206 -2.118758 7 C dxx
273 -2.054704 14 H s 313 -2.008080 18 H s
303 -1.972056 17 H s 283 -1.754579 15 H s
323 1.709062 19 H s 333 1.687855 20 H s
Vector 249 Occ=0.000000D+00 E= 3.215781D+00
MO Center= -2.5D+00, -5.0D-01, 5.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.874528 2 C s 213 -2.411272 8 H s
109 -2.391239 4 Si s 93 -2.117691 4 Si s
10 1.805306 1 C s 14 -1.194032 1 C s
28 -1.152865 1 C dyz 39 1.055143 2 C s
196 1.053178 7 C s 343 0.980890 21 H s
Vector 250 Occ=0.000000D+00 E= 3.223139D+00
MO Center= -7.0D-01, 8.7D-02, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
303 2.250048 17 H s 138 -2.214905 5 C s
167 2.210127 6 C s 283 -2.211963 15 H s
159 -2.084328 6 C s 130 2.054526 5 C s
263 -1.735623 13 H s 293 1.736239 16 H s
313 1.706320 18 H s 273 -1.630339 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239331D+00
MO Center= 4.7D-01, -6.5D-03, 4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.526329 4 Si s 68 4.302854 3 O s
72 -2.569462 3 O s 273 2.252064 14 H s
313 2.166506 18 H s 93 1.656570 4 Si s
14 -1.599182 1 C s 112 1.525859 4 Si pz
343 1.455294 21 H s 111 -1.249022 4 Si py
Vector 252 Occ=0.000000D+00 E= 3.246768D+00
MO Center= 1.3D+00, -3.0D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.079441 13 H s 293 -2.059358 16 H s
303 1.145617 17 H s 283 -1.057022 15 H s
182 0.938369 6 C dzz 152 0.860634 5 C dyz
153 -0.809302 5 C dzz 181 -0.784187 6 C dyz
151 -0.741499 5 C dyy 130 -0.694626 5 C s
Vector 253 Occ=0.000000D+00 E= 3.274865D+00
MO Center= -1.2D-01, 9.7D-02, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.904130 2 C s 68 5.820134 3 O s
72 -5.769417 3 O s 14 -3.224162 1 C s
39 2.999033 2 C s 93 2.844389 4 Si s
323 2.165510 19 H s 333 2.107851 20 H s
40 1.880791 2 C px 188 -1.821912 7 C s
Vector 254 Occ=0.000000D+00 E= 3.284726D+00
MO Center= 1.6D-01, -3.0D-01, 3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 -1.070862 12 H s 243 1.055999 11 H s
333 0.929329 20 H s 323 -0.899575 19 H s
273 0.858290 14 H s 313 -0.862239 18 H s
134 -0.792496 5 C s 163 0.795839 6 C s
41 0.768804 2 C py 263 0.708922 13 H s
Vector 255 Occ=0.000000D+00 E= 3.314716D+00
MO Center= 9.9D-01, 2.2D-01, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.726618 4 Si s 93 3.469781 4 Si s
103 2.759615 4 Si px 119 -2.142300 4 Si dxx
68 1.961436 3 O s 72 -1.869292 3 O s
69 1.792985 3 O px 192 -1.683637 7 C s
10 1.613626 1 C s 92 1.419490 4 Si s
Vector 256 Occ=0.000000D+00 E= 3.326343D+00
MO Center= 9.7D-03, -5.6D-02, 5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.915172 13 H s 293 -0.909659 16 H s
243 0.829210 11 H s 253 -0.828566 12 H s
166 0.788944 6 C pz 136 0.765797 5 C py
111 0.753856 4 Si py 41 0.715229 2 C py
163 0.673733 6 C s 56 -0.640418 2 C dyy
Vector 257 Occ=0.000000D+00 E= 3.393337D+00
MO Center= 1.4D+00, -1.8D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.193797 15 H s 303 2.202768 17 H s
138 2.073757 5 C s 167 -2.028880 6 C s
130 1.647472 5 C s 159 -1.644899 6 C s
263 -1.302049 13 H s 293 1.273846 16 H s
164 -1.074100 6 C px 133 1.058569 5 C pz
Vector 258 Occ=0.000000D+00 E= 3.397703D+00
MO Center= 8.3D-01, 3.5D-01, -4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.989116 7 C s 10 -2.664812 1 C s
68 -2.325463 3 O s 188 2.019496 7 C s
167 -1.924238 6 C s 343 -1.923447 21 H s
39 1.840795 2 C s 138 -1.811591 5 C s
323 -1.667614 19 H s 333 -1.656602 20 H s
Vector 259 Occ=0.000000D+00 E= 3.406848D+00
MO Center= 6.4D-01, 2.8D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.517578 1 C s 93 -2.001011 4 Si s
40 1.774057 2 C px 121 1.413879 4 Si dxz
43 1.307440 2 C s 11 1.252287 1 C px
313 1.182565 18 H s 167 -1.093279 6 C s
14 -1.085590 1 C s 159 -1.043677 6 C s
Vector 260 Occ=0.000000D+00 E= 3.408886D+00
MO Center= 4.7D-01, 1.9D-02, -5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.637362 1 C s 93 -2.918039 4 Si s
40 2.550142 2 C px 11 1.830356 1 C px
43 1.823803 2 C s 14 -1.575736 1 C s
109 1.452683 4 Si s 120 -1.350190 4 Si dxy
343 -1.096247 21 H s 193 1.090682 7 C px
Vector 261 Occ=0.000000D+00 E= 3.474805D+00
MO Center= -1.8D+00, -5.0D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.198133 1 C dxy 41 -1.110514 2 C py
26 0.978426 1 C dxz 243 -0.979828 11 H s
253 0.981769 12 H s 42 -0.939072 2 C pz
137 0.832136 5 C pz 19 -0.823939 1 C dxy
165 0.825515 6 C py 120 0.813754 4 Si dxy
Vector 262 Occ=0.000000D+00 E= 3.486349D+00
MO Center= -9.6D-01, -2.7D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.962449 2 C s 10 -5.300699 1 C s
109 -5.091434 4 Si s 43 4.568198 2 C s
72 -3.933506 3 O s 93 3.667956 4 Si s
11 -3.205418 1 C px 14 -2.198855 1 C s
167 2.032046 6 C s 138 1.991359 5 C s
Vector 263 Occ=0.000000D+00 E= 3.520508D+00
MO Center= -1.8D+00, -4.1D-01, 4.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.581110 3 O s 39 -3.065800 2 C s
10 2.892347 1 C s 93 -2.377365 4 Si s
42 1.972659 2 C pz 38 1.587762 2 C pz
41 -1.576920 2 C py 253 -1.514939 12 H s
243 -1.496314 11 H s 35 1.481107 2 C s
Vector 264 Occ=0.000000D+00 E= 3.525593D+00
MO Center= 8.8D-01, 6.7D-02, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.298685 6 C s 134 3.049316 5 C s
167 -1.570238 6 C s 104 -1.551465 4 Si py
138 1.484482 5 C s 136 -1.294542 5 C py
149 1.178320 5 C dxy 124 -1.136880 4 Si dzz
165 -1.121466 6 C py 105 -1.106185 4 Si pz
Vector 265 Occ=0.000000D+00 E= 3.535857D+00
MO Center= 1.3D-01, 8.0D-03, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.273856 7 C s 196 3.020249 7 C s
134 -2.802183 5 C s 163 -2.678931 6 C s
43 -2.454721 2 C s 123 2.099226 4 Si dyz
105 1.841188 4 Si pz 14 1.577731 1 C s
39 -1.513513 2 C s 138 -1.461189 5 C s
Vector 266 Occ=0.000000D+00 E= 3.556242D+00
MO Center= -1.4D+00, -3.6D-01, 4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.707438 2 C s 68 -4.557129 3 O s
192 -3.508410 7 C s 196 -2.670395 7 C s
57 -2.547094 2 C dyz 35 -2.218483 2 C s
42 -2.090405 2 C pz 138 1.913076 5 C s
167 1.815536 6 C s 41 1.688825 2 C py
Vector 267 Occ=0.000000D+00 E= 3.567320D+00
MO Center= 2.2D-01, -2.4D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.457021 6 C s 134 3.439106 5 C s
167 -2.255067 6 C s 138 2.135657 5 C s
104 -2.062690 4 Si py 105 -1.663235 4 Si pz
165 -1.385585 6 C py 137 -1.347048 5 C pz
41 -1.195239 2 C py 107 -1.189547 4 Si py
Vector 268 Occ=0.000000D+00 E= 3.569209D+00
MO Center= 3.7D-01, 1.7D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.964030 13 H s 293 -1.954595 16 H s
162 1.465021 6 C pz 223 -1.413133 9 H s
233 1.409871 10 H s 132 1.343127 5 C py
323 1.243004 19 H s 333 -1.245864 20 H s
190 -1.231157 7 C py 166 1.143387 6 C pz
Vector 269 Occ=0.000000D+00 E= 3.577599D+00
MO Center= -1.4D+00, -8.8D-03, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.890393 7 C s 68 2.028869 3 O s
28 -2.005257 1 C dyz 13 1.739872 1 C pz
55 1.724147 2 C dxz 213 -1.593303 8 H s
343 1.580176 21 H s 223 1.502257 9 H s
233 1.399378 10 H s 54 -1.388459 2 C dxy
Vector 270 Occ=0.000000D+00 E= 3.580936D+00
MO Center= 3.5D-01, 2.8D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.800632 19 H s 131 -1.423096 5 C px
313 1.405394 18 H s 223 1.335931 9 H s
273 -1.308191 14 H s 283 1.306531 15 H s
253 1.263427 12 H s 333 -1.108875 20 H s
207 1.099542 7 C dxy 190 -1.086765 7 C py
Vector 271 Occ=0.000000D+00 E= 3.581573D+00
MO Center= 2.2D-01, -1.8D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.836253 21 H s 72 1.587723 3 O s
43 1.408560 2 C s 189 -1.405644 7 C px
303 -1.389341 17 H s 93 -1.354178 4 Si s
68 -1.316002 3 O s 333 -1.310862 20 H s
160 1.243261 6 C px 233 -1.211072 10 H s
Vector 272 Occ=0.000000D+00 E= 3.597786D+00
MO Center= -5.0D-01, -4.0D-01, 4.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.221269 9 H s 233 -2.142201 10 H s
303 1.874836 17 H s 8 1.771734 1 C py
283 -1.757672 15 H s 160 -1.535360 6 C px
131 1.475219 5 C px 9 1.460318 1 C pz
134 1.412301 5 C s 163 -1.391281 6 C s
Vector 273 Occ=0.000000D+00 E= 3.599882D+00
MO Center= 7.5D-01, 6.8D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.402445 7 C s 109 4.074232 4 Si s
39 -3.312715 2 C s 43 -3.087130 2 C s
72 2.585864 3 O s 14 1.912448 1 C s
208 -1.551443 7 C dxz 189 1.532852 7 C px
10 1.507669 1 C s 195 1.496657 7 C pz
Vector 274 Occ=0.000000D+00 E= 3.616465D+00
MO Center= 1.6D-01, -1.4D-02, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.818267 8 H s 14 2.412734 1 C s
163 1.892190 6 C s 134 1.772043 5 C s
6 -1.741416 1 C s 39 1.614351 2 C s
189 -1.526992 7 C px 343 1.405625 21 H s
35 -1.357197 2 C s 28 1.342825 1 C dyz
Vector 275 Occ=0.000000D+00 E= 3.621973D+00
MO Center= -2.2D-02, 4.7D-02, -9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.804782 12 H s 333 -1.704737 20 H s
243 -1.692065 11 H s 323 1.649821 19 H s
54 -1.541089 2 C dxy 134 1.533941 5 C s
293 1.459345 16 H s 190 -1.448515 7 C py
163 -1.427646 6 C s 162 -1.396228 6 C pz
Vector 276 Occ=0.000000D+00 E= 3.629573D+00
MO Center= -1.1D+00, -3.2D-01, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 3.386948 11 H s 253 -3.363910 12 H s
37 2.248983 2 C py 41 2.081478 2 C py
38 1.801052 2 C pz 56 -1.786243 2 C dyy
58 1.777472 2 C dzz 42 1.656258 2 C pz
233 -1.532170 10 H s 223 1.506844 9 H s
Vector 277 Occ=0.000000D+00 E= 3.631158D+00
MO Center= 1.9D-01, -2.6D-01, 3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.598945 2 C s 72 -2.447551 3 O s
263 -2.042383 13 H s 293 -2.027186 16 H s
109 1.922232 4 Si s 162 1.827846 6 C pz
213 1.784221 8 H s 181 -1.729828 6 C dyz
132 -1.691980 5 C py 313 1.621443 18 H s
Vector 278 Occ=0.000000D+00 E= 3.642565D+00
MO Center= -1.3D-01, -1.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
323 1.780362 19 H s 207 1.526192 7 C dxy
55 1.426927 2 C dxz 283 -1.378293 15 H s
333 -1.363496 20 H s 223 -1.272669 9 H s
54 1.163481 2 C dxy 190 -1.094054 7 C py
26 1.055234 1 C dxz 195 -1.043308 7 C pz
Vector 279 Occ=0.000000D+00 E= 3.643450D+00
MO Center= -8.5D-02, -9.4D-02, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.950902 4 Si s 233 -1.792805 10 H s
6 1.740314 1 C s 35 1.719862 2 C s
253 -1.686766 12 H s 192 -1.644901 7 C s
112 1.563680 4 Si pz 243 -1.527130 11 H s
73 -1.509281 3 O px 208 -1.449217 7 C dxz
Vector 280 Occ=0.000000D+00 E= 3.649786D+00
MO Center= 1.9D-01, -2.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.778737 4 Si s 138 -2.060641 5 C s
167 -2.041054 6 C s 263 1.851321 13 H s
293 1.810376 16 H s 14 -1.707758 1 C s
123 -1.636228 4 Si dyz 57 -1.512716 2 C dyz
213 1.516186 8 H s 192 1.362582 7 C s
Vector 281 Occ=0.000000D+00 E= 3.657643D+00
MO Center= 6.2D-01, -1.6D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 8.605856 4 Si s 93 -3.465286 4 Si s
134 2.999689 5 C s 163 2.988961 6 C s
68 -2.474055 3 O s 72 2.257012 3 O s
138 -2.149444 5 C s 192 2.155487 7 C s
167 -2.144126 6 C s 39 -2.014580 2 C s
Vector 282 Occ=0.000000D+00 E= 3.713670D+00
MO Center= -8.8D-02, -3.0D-01, 3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.261983 4 Si s 43 -4.509978 2 C s
39 -4.146786 2 C s 68 -3.566645 3 O s
112 2.367444 4 Si pz 213 -2.296757 8 H s
44 -2.022936 2 C px 283 1.977420 15 H s
303 1.975494 17 H s 35 1.958612 2 C s
Vector 283 Occ=0.000000D+00 E= 3.778348D+00
MO Center= -9.9D-01, -4.5D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.014709 4 Si s 68 4.672362 3 O s
43 -3.999897 2 C s 72 -2.221702 3 O s
14 2.138015 1 C s 163 2.003923 6 C s
134 1.978951 5 C s 39 1.859953 2 C s
93 1.757373 4 Si s 40 -1.576652 2 C px
Vector 284 Occ=0.000000D+00 E= 3.807042D+00
MO Center= -1.7D+00, 2.5D-01, -3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.557900 4 Si py 238 -0.555289 10 H pz
138 -0.550465 5 C s 227 -0.526234 9 H py
112 0.502836 4 Si pz 167 0.464449 6 C s
217 0.451586 8 H py 241 0.418364 10 H pz
230 0.394478 9 H py 336 -0.390131 20 H px
Vector 285 Occ=0.000000D+00 E= 3.821165D+00
MO Center= 4.0D-01, 1.7D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.773477 5 C s 167 -0.734641 6 C s
134 0.682574 5 C s 107 -0.657260 4 Si py
41 -0.635155 2 C py 163 -0.570388 6 C s
108 -0.534656 4 Si pz 42 -0.525677 2 C pz
253 0.512046 12 H s 243 -0.509416 11 H s
Vector 286 Occ=0.000000D+00 E= 3.829016D+00
MO Center= 6.0D-01, 2.2D-01, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.620799 4 Si py 138 -0.563017 5 C s
167 0.563520 6 C s 112 0.489416 4 Si pz
134 0.469260 5 C s 45 -0.449445 2 C py
244 -0.399337 11 H s 254 0.397014 12 H s
163 -0.386401 6 C s 46 -0.365444 2 C pz
Vector 287 Occ=0.000000D+00 E= 3.846671D+00
MO Center= 1.5D+00, -4.0D-01, 5.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.918182 4 Si s 196 2.241912 7 C s
112 2.213609 4 Si pz 167 -2.133898 6 C s
138 -2.082385 5 C s 68 2.014152 3 O s
40 -1.872171 2 C px 111 -1.823422 4 Si py
14 -1.306690 1 C s 44 -1.224304 2 C px
Vector 288 Occ=0.000000D+00 E= 3.949635D+00
MO Center= -7.4D-01, -8.2D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.400095 5 C s 167 -1.347576 6 C s
248 0.717144 11 H pz 257 0.695654 12 H py
260 -0.624074 12 H py 251 -0.611154 11 H pz
111 -0.606108 4 Si py 41 0.569717 2 C py
112 -0.513455 4 Si pz 37 -0.488805 2 C py
Vector 289 Occ=0.000000D+00 E= 3.966685D+00
MO Center= 1.1D+00, 6.4D-01, -7.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.857523 2 C s 14 -1.523787 1 C s
109 -1.498149 4 Si s 39 0.943985 2 C s
11 0.807696 1 C px 112 -0.792640 4 Si pz
167 0.733674 6 C s 93 -0.727951 4 Si s
138 0.679798 5 C s 111 0.657517 4 Si py
Vector 290 Occ=0.000000D+00 E= 3.973308D+00
MO Center= 9.7D-01, -1.6D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 0.903755 5 C s 167 -0.839764 6 C s
163 -0.634213 6 C s 134 0.628852 5 C s
243 -0.578140 11 H s 253 0.577615 12 H s
307 0.500371 17 H py 288 0.484424 15 H pz
164 0.468768 6 C px 178 0.469778 6 C dxy
Vector 291 Occ=0.000000D+00 E= 3.999198D+00
MO Center= 4.2D-02, -1.8D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.873887 5 C s 163 -0.863549 6 C s
173 -0.421490 6 C dxz 143 -0.405876 5 C dxy
170 0.395037 6 C pz 181 -0.396602 6 C dyz
179 0.382006 6 C dxz 223 -0.380452 9 H s
140 0.376686 5 C py 149 0.377493 5 C dxy
Vector 292 Occ=0.000000D+00 E= 4.013643D+00
MO Center= -2.5D+00, -6.8D-01, 7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.731894 1 C s 43 -4.087223 2 C s
93 3.793104 4 Si s 39 2.470369 2 C s
10 -1.914014 1 C s 11 -1.752897 1 C px
72 -1.756360 3 O s 40 -1.512867 2 C px
44 1.492295 2 C px 35 -1.374684 2 C s
Vector 293 Occ=0.000000D+00 E= 4.027493D+00
MO Center= -1.5D+00, -2.9D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.833601 11 H s 254 -0.823837 12 H s
41 0.763579 2 C py 45 0.696213 2 C py
243 0.667984 11 H s 253 -0.662419 12 H s
42 0.618072 2 C pz 226 -0.571432 9 H px
46 0.567401 2 C pz 236 0.562185 10 H px
Vector 294 Occ=0.000000D+00 E= 4.059719D+00
MO Center= 5.2D-01, 7.2D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.438771 6 C s 134 3.265821 5 C s
167 -2.525786 6 C s 138 2.397747 5 C s
107 -2.153586 4 Si py 108 -1.642310 4 Si pz
159 0.793907 6 C s 130 -0.761794 5 C s
169 -0.723785 6 C py 141 -0.667912 5 C pz
Vector 295 Occ=0.000000D+00 E= 4.075391D+00
MO Center= -2.0D+00, -5.3D-01, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.571769 3 O s 93 -2.489453 4 Si s
192 1.993429 7 C s 14 1.962978 1 C s
134 -1.701319 5 C s 108 1.515695 4 Si pz
73 1.464492 3 O px 163 -1.465915 6 C s
43 -1.382655 2 C s 196 1.336270 7 C s
Vector 296 Occ=0.000000D+00 E= 4.080139D+00
MO Center= -1.8D-01, -3.0D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.534613 12 H px 249 -0.486891 11 H px
256 -0.487737 12 H px 12 0.470960 1 C py
246 0.455154 11 H px 108 -0.436163 4 Si pz
107 -0.428409 4 Si py 54 -0.423692 2 C dxy
229 0.408506 9 H px 55 -0.391949 2 C dxz
Vector 297 Occ=0.000000D+00 E= 4.083327D+00
MO Center= 8.5D-01, -2.9D-01, 4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.541646 7 C s 196 3.300084 7 C s
109 3.144735 4 Si s 39 -2.465223 2 C s
138 -2.369215 5 C s 167 -2.347807 6 C s
108 2.095490 4 Si pz 107 -1.720782 4 Si py
14 -1.547032 1 C s 112 1.486767 4 Si pz
Vector 298 Occ=0.000000D+00 E= 4.088777D+00
MO Center= 7.7D-01, 4.5D-02, -8.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.776099 4 Si s 14 -2.598077 1 C s
138 -2.543355 5 C s 167 -2.453414 6 C s
106 2.056531 4 Si px 93 -2.019202 4 Si s
43 1.865083 2 C s 72 1.751732 3 O s
73 1.454381 3 O px 134 -1.016777 5 C s
Vector 299 Occ=0.000000D+00 E= 4.129656D+00
MO Center= -1.8D+00, -3.9D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.872151 1 C s 196 -1.697782 7 C s
44 1.533671 2 C px 109 -1.461757 4 Si s
112 -1.407814 4 Si pz 111 1.174744 4 Si py
72 1.014769 3 O s 167 0.942939 6 C s
108 -0.901006 4 Si pz 138 0.874667 5 C s
Vector 300 Occ=0.000000D+00 E= 4.130891D+00
MO Center= -2.7D+00, -5.7D-01, 8.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 0.741670 5 C s 13 -0.723569 1 C pz
163 -0.691891 6 C s 220 0.667538 8 H py
12 -0.658117 1 C py 217 -0.650873 8 H py
107 -0.537507 4 Si py 221 0.531217 8 H pz
218 -0.524669 8 H pz 241 0.520454 10 H pz
Vector 301 Occ=0.000000D+00 E= 4.142950D+00
MO Center= 1.4D+00, 7.9D-02, -3.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382242 4 Si s 14 -1.621563 1 C s
138 -1.091176 5 C s 167 -1.066024 6 C s
39 1.004013 2 C s 44 -0.985801 2 C px
108 0.933842 4 Si pz 107 -0.759506 4 Si py
112 0.739943 4 Si pz 106 0.731432 4 Si px
Vector 302 Occ=0.000000D+00 E= 4.151045D+00
MO Center= 1.3D+00, 8.7D-01, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.994502 7 C py 107 -0.789761 4 Si py
195 0.790317 7 C pz 108 -0.720827 4 Si pz
350 -0.643264 21 H py 347 0.617059 21 H py
351 -0.524691 21 H pz 348 0.501885 21 H pz
207 0.484108 7 C dxy 201 -0.471926 7 C dxy
Vector 303 Occ=0.000000D+00 E= 4.158710D+00
MO Center= 4.3D-01, 3.3D-01, -6.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.570075 4 Si s 193 -1.044808 7 C px
68 -0.721132 3 O s 10 -0.694518 1 C s
44 -0.694050 2 C px 164 0.663824 6 C px
43 -0.645119 2 C s 136 0.638874 5 C py
344 0.559383 21 H s 39 0.534978 2 C s
Vector 304 Occ=0.000000D+00 E= 4.160039D+00
MO Center= 7.5D-01, -3.5D-01, 6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.109402 5 C px 164 -0.939915 6 C px
314 -0.644516 18 H s 274 0.599893 14 H s
269 -0.555317 13 H px 166 -0.528499 6 C pz
266 0.515428 13 H px 299 0.512776 16 H px
296 -0.475361 16 H px 41 0.468454 2 C py
Vector 305 Occ=0.000000D+00 E= 4.169850D+00
MO Center= 1.4D+00, 3.3D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.206990 3 O s 93 -5.883842 4 Si s
106 3.974415 4 Si px 39 -3.134073 2 C s
73 1.845228 3 O px 109 1.719187 4 Si s
10 1.708076 1 C s 110 -1.413237 4 Si px
43 -1.194577 2 C s 68 -1.161209 3 O s
Vector 306 Occ=0.000000D+00 E= 4.205308D+00
MO Center= -1.3D+00, -6.2D-01, 6.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.073192 2 C s 43 2.730473 2 C s
68 -2.635306 3 O s 93 -2.242298 4 Si s
109 -2.116031 4 Si s 14 -2.083436 1 C s
42 -1.468893 2 C pz 41 1.198216 2 C py
10 -1.008122 1 C s 73 0.833407 3 O px
Vector 307 Occ=0.000000D+00 E= 4.210936D+00
MO Center= 1.2D+00, -6.7D-02, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.997224 6 C pz 136 0.858039 5 C py
137 -0.841030 5 C pz 138 -0.796560 5 C s
167 0.747518 6 C s 194 -0.672338 7 C py
165 -0.630719 6 C py 195 -0.535987 7 C pz
311 -0.512254 17 H pz 264 0.469848 13 H s
Vector 308 Occ=0.000000D+00 E= 4.251801D+00
MO Center= -1.2D+00, -1.3D-01, 1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.507207 4 Si s 10 -2.424698 1 C s
109 2.053545 4 Si s 163 -1.791022 6 C s
134 -1.781896 5 C s 72 -1.563664 3 O s
40 -1.178850 2 C px 14 -1.068984 1 C s
196 0.952501 7 C s 108 0.941099 4 Si pz
Vector 309 Occ=0.000000D+00 E= 4.263534D+00
MO Center= -1.6D-01, -1.3D-01, 5.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.343164 4 Si s 72 -2.200335 3 O s
39 1.361576 2 C s 10 1.157870 1 C s
68 -1.141537 3 O s 43 1.033522 2 C s
14 0.959581 1 C s 92 -0.892930 4 Si s
119 -0.814122 4 Si dxx 124 -0.799066 4 Si dzz
Vector 310 Occ=0.000000D+00 E= 4.275101D+00
MO Center= 1.2D+00, 6.0D-01, -5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.715348 7 C s 14 3.537852 1 C s
109 -2.321818 4 Si s 43 -2.051927 2 C s
134 -2.046955 5 C s 163 -1.614184 6 C s
195 1.394240 7 C pz 44 1.336089 2 C px
72 1.227027 3 O s 112 -1.177552 4 Si pz
Vector 311 Occ=0.000000D+00 E= 4.277976D+00
MO Center= 1.6D+00, -4.0D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -3.759202 6 C s 134 3.568885 5 C s
165 -1.608592 6 C py 138 1.386870 5 C s
167 -1.349042 6 C s 137 -1.281106 5 C pz
136 -1.266524 5 C py 104 -1.112560 4 Si py
166 -0.908480 6 C pz 105 -0.832586 4 Si pz
Vector 312 Occ=0.000000D+00 E= 4.337309D+00
MO Center= -1.8D+00, -8.7D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.211031 4 Si s 40 -3.068136 2 C px
109 2.937280 4 Si s 10 -1.668190 1 C s
72 -1.604706 3 O s 134 -1.548761 5 C s
138 -1.456220 5 C s 163 -1.460558 6 C s
167 -1.429480 6 C s 43 -1.403967 2 C s
Vector 313 Occ=0.000000D+00 E= 4.474922D+00
MO Center= 1.6D+00, -3.5D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.905383 5 C s 167 -4.831693 6 C s
130 1.513358 5 C s 159 -1.508150 6 C s
264 -1.327275 13 H s 294 1.319803 16 H s
284 -1.281019 15 H s 304 1.275515 17 H s
165 1.250933 6 C py 274 -1.252775 14 H s
Vector 314 Occ=0.000000D+00 E= 4.478461D+00
MO Center= 1.1D+00, 1.4D+00, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.480540 7 C s 112 2.788693 4 Si pz
167 -2.515571 6 C s 138 -2.500406 5 C s
192 -2.292548 7 C s 111 -2.278835 4 Si py
188 2.246621 7 C s 14 -2.130634 1 C s
43 1.912518 2 C s 206 1.818515 7 C dxx
Vector 315 Occ=0.000000D+00 E= 4.500569D+00
MO Center= 1.5D+00, -1.9D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.086729 4 Si s 138 -5.158418 5 C s
167 -5.182735 6 C s 93 -5.015676 4 Si s
134 2.896480 5 C s 163 2.891842 6 C s
196 -2.222949 7 C s 43 1.963711 2 C s
130 -1.925253 5 C s 159 -1.926994 6 C s
Vector 316 Occ=0.000000D+00 E= 4.514364D+00
MO Center= -2.0D+00, -6.0D-01, 6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 4.999033 4 Si s 14 -3.757931 1 C s
138 -2.514333 5 C s 167 -2.517563 6 C s
93 -2.461147 4 Si s 43 -1.757093 2 C s
72 1.635599 3 O s 73 1.597532 3 O px
112 1.391540 4 Si pz 244 1.375465 11 H s
Vector 317 Occ=0.000000D+00 E= 4.879364D+00
MO Center= -2.1D+00, -7.0D-01, 8.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.836253 2 C s 109 -3.382580 4 Si s
14 -2.163373 1 C s 7 -1.491525 1 C px
36 -1.327662 2 C px 24 -1.235985 1 C dxx
53 1.199608 2 C dxx 6 -1.175799 1 C s
35 1.101896 2 C s 68 1.088989 3 O s
Vector 318 Occ=0.000000D+00 E= 5.033198D+00
MO Center= 1.2D+00, 2.2D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.752112 6 C dyz 162 -0.716333 6 C pz
132 -0.665850 5 C py 146 -0.634615 5 C dyz
190 0.602637 7 C py 201 -0.525110 7 C dxy
191 0.493905 7 C pz 263 -0.490845 13 H s
293 0.487437 16 H s 327 0.474455 19 H py
Vector 319 Occ=0.000000D+00 E= 5.039592D+00
MO Center= -1.9D+00, -6.2D-01, 7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.981275 11 H s 253 -0.981348 12 H s
37 0.940111 2 C py 38 0.759226 2 C pz
223 0.687558 9 H s 233 -0.687302 10 H s
8 0.680912 1 C py 247 0.681816 11 H py
258 0.659954 12 H pz 244 -0.557834 11 H s
Vector 320 Occ=0.000000D+00 E= 5.044721D+00
MO Center= 1.8D+00, -1.5D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.834891 5 C px 160 -0.774596 6 C px
286 0.732419 15 H px 284 0.683684 15 H s
306 -0.682875 17 H px 138 -0.678558 5 C s
283 -0.634667 15 H s 304 -0.628657 17 H s
303 0.595693 17 H s 142 0.578775 5 C dxx
Vector 321 Occ=0.000000D+00 E= 5.045926D+00
MO Center= 1.5D+00, 8.4D-01, -1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.200215 4 Si s 189 -1.073085 7 C px
43 -0.891888 2 C s 167 -0.889918 6 C s
346 -0.867492 21 H px 196 0.859335 7 C s
344 -0.792569 21 H s 138 -0.734126 5 C s
343 0.731857 21 H s 14 0.712659 1 C s
Vector 322 Occ=0.000000D+00 E= 5.066113D+00
MO Center= 9.8D-01, 8.2D-01, -9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.835452 7 C py 138 0.693199 5 C s
191 0.678119 7 C pz 201 -0.661239 7 C dxy
327 0.653502 19 H py 323 -0.637317 19 H s
333 0.630633 20 H s 167 -0.620271 6 C s
338 0.619726 20 H pz 175 -0.555422 6 C dyz
Vector 323 Occ=0.000000D+00 E= 5.072376D+00
MO Center= 1.5D+00, 6.6D-02, -5.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.965923 4 Si s 196 -1.152951 7 C s
43 0.939353 2 C s 93 -0.904958 4 Si s
131 -0.762088 5 C px 160 -0.745216 6 C px
189 -0.687126 7 C px 283 0.674915 15 H s
112 -0.665087 4 Si pz 303 0.665975 17 H s
Vector 324 Occ=0.000000D+00 E= 5.074461D+00
MO Center= -1.7D-01, -4.1D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.456191 4 Si s 14 -1.626024 1 C s
44 -1.195198 2 C px 112 1.092687 4 Si pz
111 -0.919810 4 Si py 167 -0.885417 6 C s
138 -0.825958 5 C s 175 -0.768860 6 C dyz
39 -0.753573 2 C s 162 0.731941 6 C pz
Vector 325 Occ=0.000000D+00 E= 5.087548D+00
MO Center= -1.4D+00, -5.3D-01, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.255548 4 Si s 68 -1.199576 3 O s
44 -1.016944 2 C px 9 -0.890002 1 C pz
213 0.890516 8 H s 43 -0.765033 2 C s
22 0.738891 1 C dyz 8 0.724383 1 C py
14 -0.655980 1 C s 20 0.656597 1 C dxz
Vector 326 Occ=0.000000D+00 E= 5.114493D+00
MO Center= -2.6D+00, -5.3D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.922469 1 C py 9 0.746407 1 C pz
237 0.702036 10 H py 138 0.694242 5 C s
167 -0.687250 6 C s 228 0.679043 9 H pz
223 0.631454 9 H s 233 -0.629949 10 H s
244 0.593713 11 H s 254 -0.593340 12 H s
Vector 327 Occ=0.000000D+00 E= 5.133041D+00
MO Center= -9.3D-01, 2.1D-02, -4.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -1.340404 6 C s 138 1.299754 5 C s
66 1.246886 3 O py 70 -1.087937 3 O py
67 1.007125 3 O pz 62 -0.957653 3 O py
245 -0.933305 11 H s 255 0.932168 12 H s
71 -0.877157 3 O pz 45 -0.871032 2 C py
Vector 328 Occ=0.000000D+00 E= 5.315279D+00
MO Center= -9.7D-01, 3.3D-02, -6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.327190 4 Si s 69 2.649578 3 O px
68 2.635749 3 O s 103 1.772936 4 Si px
119 -1.457355 4 Si dxx 65 -1.422603 3 O px
73 -1.374966 3 O px 196 -1.235023 7 C s
43 -1.193200 2 C s 72 -1.047318 3 O s
Vector 329 Occ=0.000000D+00 E= 5.700016D+00
MO Center= -1.0D+00, -6.3D-02, 5.1D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.229880 2 C s 93 3.102684 4 Si s
72 -2.387488 3 O s 109 1.643251 4 Si s
69 1.514133 3 O px 192 -1.449284 7 C s
65 -1.266706 3 O px 73 -1.105228 3 O px
67 1.038198 3 O pz 103 0.959495 4 Si px
Vector 330 Occ=0.000000D+00 E= 6.978090D+00
MO Center= -8.5D-01, 6.9D-02, -1.1D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.663366 3 O s 93 1.635973 4 Si s
80 1.535463 3 O dyz 196 1.264665 7 C s
163 -1.045023 6 C s 134 -1.031813 5 C s
86 -0.995607 3 O dyz 78 -0.915203 3 O dxz
103 0.872185 4 Si px 43 -0.777649 2 C s
Vector 331 Occ=0.000000D+00 E= 7.004478D+00
MO Center= -8.5D-01, 7.3D-02, -1.1D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.403022 3 O dxy 78 1.137747 3 O dxz
83 -0.901790 3 O dxy 84 -0.730775 3 O dxz
104 0.621143 4 Si py 243 0.515299 11 H s
105 0.508936 4 Si pz 253 -0.508531 12 H s
54 0.441126 2 C dxy 81 0.426772 3 O dzz
Vector 332 Occ=0.000000D+00 E= 7.074384D+00
MO Center= -8.7D-01, 7.7D-02, -1.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 0.899688 3 O dyy 81 -0.884699 3 O dzz
77 0.656013 3 O dxy 85 -0.638965 3 O dyy
87 0.626252 3 O dzz 78 0.568168 3 O dxz
54 -0.517971 2 C dxy 83 -0.479925 3 O dxy
55 -0.428841 2 C dxz 84 -0.415219 3 O dxz
Vector 333 Occ=0.000000D+00 E= 7.370139D+00
MO Center= -8.6D-01, 9.3D-02, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.852990 3 O s 109 -2.114707 4 Si s
103 1.322210 4 Si px 43 -1.131366 2 C s
78 1.122135 3 O dxz 84 -1.097427 3 O dxz
77 -0.968727 3 O dxy 83 0.943219 3 O dxy
92 -0.857697 4 Si s 64 -0.825903 3 O s
Vector 334 Occ=0.000000D+00 E= 7.433252D+00
MO Center= -8.4D-01, 8.0D-02, -1.2D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.828840 3 O px 43 1.405039 2 C s
14 -1.309193 1 C s 103 1.207190 4 Si px
35 1.052717 2 C s 92 -1.035557 4 Si s
86 1.018453 3 O dyz 40 1.011663 2 C px
72 -1.012390 3 O s 80 -0.984181 3 O dyz
Vector 335 Occ=0.000000D+00 E= 8.724958D+00
MO Center= 1.1D+00, 3.0D-01, -3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 8.416256 4 Si s 192 -4.514643 7 C s
134 -3.959032 5 C s 163 -3.963137 6 C s
92 3.221238 4 Si s 188 -2.586523 7 C s
119 -2.392992 4 Si dxx 72 -2.334269 3 O s
122 -2.224433 4 Si dyy 124 -2.234445 4 Si dzz
Vector 336 Occ=0.000000D+00 E= 8.831342D+00
MO Center= -2.3D+00, -4.5D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.347608 1 C s 6 5.691116 1 C s
39 3.175519 2 C s 18 -2.791132 1 C dxx
21 -2.784383 1 C dyy 23 -2.784184 1 C dzz
14 2.291138 1 C s 29 -2.251773 1 C dzz
27 -2.238412 1 C dyy 24 -2.218312 1 C dxx
Vector 337 Occ=0.000000D+00 E= 8.842077D+00
MO Center= -1.1D+00, -2.4D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.685765 2 C s 10 -5.382785 1 C s
35 3.399481 2 C s 192 3.291223 7 C s
188 2.692405 7 C s 6 -2.666776 1 C s
163 -2.483512 6 C s 134 -2.400591 5 C s
56 -2.322217 2 C dyy 58 -2.293993 2 C dzz
Vector 338 Occ=0.000000D+00 E= 8.858887D+00
MO Center= 1.5D+00, -2.8D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.238985 5 C s 163 -6.147558 6 C s
130 4.166442 5 C s 159 -4.123852 6 C s
142 -2.279767 5 C dxx 145 -2.284262 5 C dyy
147 -2.276814 5 C dzz 171 2.253334 6 C dxx
174 2.250201 6 C dyy 176 2.258650 6 C dzz
Vector 339 Occ=0.000000D+00 E= 8.868630D+00
MO Center= 4.3D-02, 1.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.466815 2 C s 192 -5.623427 7 C s
188 -3.383960 7 C s 163 3.269963 6 C s
109 -3.243193 4 Si s 35 3.187609 2 C s
134 3.175945 5 C s 56 -2.336035 2 C dyy
58 -2.312743 2 C dzz 53 -2.290596 2 C dxx
Vector 340 Occ=0.000000D+00 E= 8.912167D+00
MO Center= 1.0D+00, 2.8D-01, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.237734 4 Si s 93 5.226760 4 Si s
92 3.562594 4 Si s 192 3.238975 7 C s
134 2.897733 5 C s 163 2.884420 6 C s
188 2.854404 7 C s 130 2.511016 5 C s
159 2.509253 6 C s 72 -2.231510 3 O s
Vector 341 Occ=0.000000D+00 E= 1.156610D+01
MO Center= 7.9D-01, 2.0D-01, -2.3D-01, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.258355 4 Si py 98 1.105965 4 Si py
101 -1.016852 4 Si py 105 1.016669 4 Si pz
95 -0.929356 4 Si py 99 0.893445 4 Si pz
102 -0.821499 4 Si pz 167 -0.824234 6 C s
138 0.794952 5 C s 96 -0.750771 4 Si pz
Vector 342 Occ=0.000000D+00 E= 1.161367D+01
MO Center= 7.8D-01, 2.1D-01, -2.3D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.552083 4 Si s 196 2.073579 7 C s
112 1.819918 4 Si pz 138 -1.759062 5 C s
167 -1.766562 6 C s 14 -1.661926 1 C s
111 -1.487845 4 Si py 105 -1.288779 4 Si pz
44 -1.093720 2 C px 99 -1.085295 4 Si pz
Vector 343 Occ=0.000000D+00 E= 1.173535D+01
MO Center= 7.7D-01, 2.0D-01, -2.3D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.239364 4 Si s 103 -1.706246 4 Si px
97 -1.411382 4 Si px 100 1.383597 4 Si px
10 -1.341387 1 C s 109 1.196059 4 Si s
94 1.164270 4 Si px 68 -1.063749 3 O s
73 -1.018265 3 O px 72 -0.829722 3 O s
Vector 344 Occ=0.000000D+00 E= 1.791420D+01
MO Center= -8.8D-01, 8.8D-02, -1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.512796 3 O s 68 7.473391 3 O s
72 -4.365150 3 O s 43 3.482633 2 C s
76 -3.328903 3 O dxx 79 -3.324155 3 O dyy
81 -3.324045 3 O dzz 87 -2.913615 3 O dzz
82 -2.898987 3 O dxx 85 -2.913276 3 O dyy
Vector 345 Occ=0.000000D+00 E= 3.506667D+01
MO Center= -1.3D+00, -4.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.268503 1 C s 6 4.433889 1 C s
39 4.070707 2 C s 109 -3.664352 4 Si s
134 -3.611434 5 C s 163 -3.591140 6 C s
2 -3.321842 1 C s 130 -2.214897 5 C s
159 -2.204271 6 C s 18 -2.049537 1 C dxx
Vector 346 Occ=0.000000D+00 E= 3.518230D+01
MO Center= 9.7D-01, 1.1D+00, -1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.205937 7 C s 188 4.754106 7 C s
109 4.590931 4 Si s 184 -4.199126 7 C s
211 -3.034934 7 C dzz 209 -2.984204 7 C dyy
206 -2.888513 7 C dxx 200 -2.558961 7 C dxx
203 -2.560287 7 C dyy 205 -2.561504 7 C dzz
Vector 347 Occ=0.000000D+00 E= 3.526209D+01
MO Center= -2.4D-01, -3.7D-01, 9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.232431 6 C s 10 6.194230 1 C s
134 4.721543 5 C s 192 -3.653846 7 C s
6 3.234757 1 C s 14 2.855224 1 C s
159 2.777442 6 C s 2 -2.743509 1 C s
155 -2.587678 6 C s 196 -2.134183 7 C s
Vector 348 Occ=0.000000D+00 E= 3.526797D+01
MO Center= 1.5D+00, -1.2D-01, 5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.913703 5 C s 163 -6.746932 6 C s
130 3.715646 5 C s 126 -3.426866 5 C s
159 -3.201538 6 C s 155 2.947448 6 C s
153 -2.584133 5 C dzz 148 -2.506774 5 C dxx
151 -2.453204 5 C dyy 180 2.221020 6 C dyy
Vector 349 Occ=0.000000D+00 E= 3.565539D+01
MO Center= -1.4D+00, -6.4D-01, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.151497 2 C s 31 -4.263007 2 C s
10 -4.045796 1 C s 35 3.952856 2 C s
53 -3.537329 2 C dxx 56 -3.510331 2 C dyy
58 -3.482796 2 C dzz 109 -3.138760 4 Si s
72 -2.747662 3 O s 50 -2.639269 2 C dyy
Vector 350 Occ=0.000000D+00 E= 6.812997D+01
MO Center= -8.9D-01, 9.1D-02, -1.4D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.735957 3 O s 64 5.219677 3 O s
72 -4.927597 3 O s 60 -4.417434 3 O s
43 3.902028 2 C s 93 2.871996 4 Si s
59 2.729997 3 O s 85 -2.733345 3 O dyy
87 -2.737552 3 O dzz 82 -2.706201 3 O dxx
Vector 351 Occ=0.000000D+00 E= 1.451835D+02
MO Center= 7.8D-01, 2.0D-01, -2.3D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.284913 4 Si s 89 1.929111 4 Si s
90 -1.637246 4 Si s 88 -1.565715 4 Si s
109 1.113194 4 Si s 92 1.107246 4 Si s
72 -0.752713 3 O s 91 0.744403 4 Si s
119 -0.696444 4 Si dxx 122 -0.649243 4 Si dyy
center of mass
--------------
x = 0.03654423 y = 0.00304714 z = -0.00210105
moments of inertia (a.u.)
------------------
728.039208299607 -190.888620289071 215.753704121839
-190.888620289071 1466.308809750740 66.168697293387
215.753704121839 66.168697293387 1447.434143999766
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -33.000000 -33.000000 66.000000
1 1 0 0 0.294486 -1.207633 -1.207633 2.709752
1 0 1 0 -0.363591 0.286919 0.286919 -0.937429
1 0 0 1 0.463942 -0.408710 -0.408710 1.281362
2 2 0 0 -38.750515 -349.320052 -349.320052 659.889590
2 1 1 0 1.484374 -55.646378 -55.646378 112.777130
2 1 0 1 -1.793039 62.912351 62.912351 -127.617742
2 0 2 0 -39.806782 -134.609544 -134.609544 229.412306
2 0 1 1 -0.433281 19.404660 19.404660 -39.242601
2 0 0 2 -39.698349 -140.161678 -140.161678 240.625006
Task times cpu: 231.1s wall: 231.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-127349.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
max element 0.44237151218310788
Task times cpu: 2.0s 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-b3lyp-127349.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 34 is plotted
max element 6.93670331603486318E-002
Task times cpu: 2.0s wall: 2.0s
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: 1.30e+04 1.30e+04 1.80e+07 1.71e+05 1.01e+06 0 0 1.54e+05
number of processes/call -7.41e+10 -2.69e+12 -7.28e+11 0.00e+00 0.00e+00
bytes total: 6.02e+10 2.41e+09 5.00e+09 0.00e+00 0.00e+00 1.23e+06
bytes remote: 5.55e+10 1.99e+09 4.56e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2244984 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 146024 54269112
maximum total K-bytes 147 54270
maximum total M-bytes 1 55
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, 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,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 21919.6s wall: 21990.8s
# MYMACHINENAME: Eric Bylaska - arrow15.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.