Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=45652 datafilename=mo_orbital_nwchemarrows-2024-2-1-16-54-181061.out-437325-2024-2-1-9:38:23
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-181061/nwchemarrows-2024-2-1-16-54-181061.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-181061
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-181061
######################### START NWCHEM INPUT DECK - NWJOB 181061 ########################
#
# NWChemJobId: 65ba36b27a42cbbb6115cf06
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Jan 31 04:01:44 2024
# - adding tag homolumoresubmitjob:45652:homolumoresubmitjob osmiles:OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F:osmiles to input deck.
#
# - pubchem_synonyms = ['PERFLUOROOCTANOIC ACID', '335-67-1', 'Pentadecafluorooctanoic acid', 'PFOA', 'Perfluorocaprylic acid', '2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid', 'Octanoic acid, pentadecafluoro-', 'Perfluoroctanoic acid', 'Per
#
# - queue_number = 181061
# - mformula = C8F15H1O2
# - name = /srv/arrows/Projects/Work/homolumo-45652.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
# - csmiles = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
# - InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
# - InChIKey = SNGREZUHAYWORS-UHFFFAOYSA-N
# - pubchem_cid = 9554
# - pubchem_smiles = C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
# - pubchem_iupac = 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
# - pubchem_synonym0 = PERFLUOROOCTANOIC ACID
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - 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
#
#
#
# F F
#
#
#
# F | | F
# | |
# __ | | __
# \_ | | __/
# \_ | | _/ F
# \|_____________/
# / \
# / \ |
# F | \ | F
# __ / \ | __
# \__ / \ | _/
# \_ / \ | _/
# \_ ______________/ O
# _/ \ _/| \
# __/ | __/ | | /
# __/ \ __/ | \ / /
# F \ F | \ / /
# \ | \ | /
# | | | / |
# \ \ / /
# __________ F ______________/
# _/| F _/| \
# _/ | __/ | \
# __/ | __/ | |
# F | F | \
# | | \
#
# O
# F F
# /
# |
# /
# /
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe formula=C8F15H1O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:45652:homolumoresubmitjob osmiles:OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F:osmiles
echo
start dft-pbe-181061
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O 0.677706 1.498966 3.448779
C 1.115417 0.227314 3.516596
O 0.976230 -0.480526 4.476802
C 1.871367 -0.282415 2.246411
C 1.179988 -1.449403 1.462659
C -0.292861 -1.242024 0.947724
C -0.703978 -0.090548 -0.056089
C -0.025402 -0.044750 -1.462401
C -0.469140 1.117877 -2.439381
C -1.981991 1.272889 -2.816316
F -2.524378 0.083325 -3.131613
F -2.672302 1.823941 -1.802157
F -2.073577 2.088118 -3.882870
F -0.052400 2.301534 -1.920083
F 0.208275 0.883804 -3.594273
F 1.311761 0.132413 -1.295977
F -0.241500 -1.229344 -2.085148
F -2.038317 -0.265721 -0.250007
F -0.513560 1.109452 0.564275
F -0.666275 -2.417393 0.384830
F -1.060677 -1.020721 2.055083
F 1.973226 -1.778481 0.410119
F 1.119049 -2.516001 2.299060
F 2.083444 0.758556 1.362531
F 3.086145 -0.742574 2.635239
H 0.928908 1.888913 2.588116
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
F library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.096000 1.576000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.280000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-181061.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
100
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-181061.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
101
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 181061 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.2
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = bsc120c-pg0-22
program = /opt/nwchem/bin/nwchem
date = Thu Feb 1 16:55:02 2024
compiled = Wed_Jan_31_05:01:37_2024
source = /nwchem
nwchem branch = 7.2.2
nwchem revision = v7.2.0-beta1-440-gd808e2c7d7
ga revision = 5.8.0
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-181061/nwchemarrows-2024-2-1-16-54-181061.nw
prefix = dft-pbe-181061.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-181061/dft-pbe-181061.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847640 doubles = 738.9 Mbytes
stack = 96847641 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036792 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-181061
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-181061
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe formula=C8F15H1O2 charge=0 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.67885089 1.49902478 3.44813369
2 C 6.0000 1.11656189 0.22737278 3.51595069
3 O 8.0000 0.97737489 -0.48046723 4.47615669
4 C 6.0000 1.87251189 -0.28235623 2.24576569
5 C 6.0000 1.18113289 -1.44934423 1.46201369
6 C 6.0000 -0.29171611 -1.24196523 0.94707869
7 C 6.0000 -0.70283311 -0.09048923 -0.05673431
8 C 6.0000 -0.02425711 -0.04469123 -1.46304632
9 C 6.0000 -0.46799511 1.11793578 -2.44002632
10 C 6.0000 -1.98084611 1.27294778 -2.81696132
11 F 9.0000 -2.52323311 0.08338378 -3.13225832
12 F 9.0000 -2.67115711 1.82399978 -1.80280232
13 F 9.0000 -2.07243211 2.08817678 -3.88351532
14 F 9.0000 -0.05125511 2.30159278 -1.92072832
15 F 9.0000 0.20941989 0.88386278 -3.59491832
16 F 9.0000 1.31290589 0.13247178 -1.29662232
17 F 9.0000 -0.24035511 -1.22928523 -2.08579332
18 F 9.0000 -2.03717211 -0.26566223 -0.25065232
19 F 9.0000 -0.51241511 1.10951078 0.56362969
20 F 9.0000 -0.66513011 -2.41733423 0.38418469
21 F 9.0000 -1.05953211 -1.02066223 2.05443769
22 F 9.0000 1.97437089 -1.77842223 0.40947369
23 F 9.0000 1.12019389 -2.51594223 2.29841469
24 F 9.0000 2.08458889 0.75861478 1.36188569
25 F 9.0000 3.08728989 -0.74251523 2.63459369
26 H 1.0000 0.93005289 1.88897178 2.58747069
Atomic Mass
-----------
O 15.994910
C 12.000000
F 18.998400
H 1.007825
Effective nuclear repulsion energy (a.u.) 2981.5806641132
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
26
geometry
O 0.67885089 1.49902478 3.44813369
C 1.11656189 0.22737278 3.51595069
O 0.97737489 -0.48046723 4.47615669
C 1.87251189 -0.28235623 2.24576569
C 1.18113289 -1.44934423 1.46201369
C -0.29171611 -1.24196523 0.94707869
C -0.70283311 -0.09048923 -0.05673431
C -0.02425711 -0.04469123 -1.46304632
C -0.46799511 1.11793578 -2.44002632
C -1.98084611 1.27294778 -2.81696132
F -2.52323311 0.08338378 -3.13225832
F -2.67115711 1.82399978 -1.80280232
F -2.07243211 2.08817678 -3.88351532
F -0.05125511 2.30159278 -1.92072832
F 0.20941989 0.88386278 -3.59491832
F 1.31290589 0.13247178 -1.29662232
F -0.24035511 -1.22928523 -2.08579332
F -2.03717211 -0.26566223 -0.25065232
F -0.51241511 1.10951078 0.56362969
F -0.66513011 -2.41733423 0.38418469
F -1.05953211 -1.02066223 2.05443769
F 1.97437089 -1.77842223 0.40947369
F 1.12019389 -2.51594223 2.29841469
F 2.08458889 0.75861478 1.36188569
F 3.08728989 -0.74251523 2.63459369
H 0.93005289 1.88897178 2.58747069
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.54468 | 1.34658
3 O | 2 C | 2.26956 | 1.20100
4 C | 2 C | 2.95466 | 1.56354
5 C | 4 C | 2.96038 | 1.56657
6 C | 5 C | 2.97441 | 1.57399
7 C | 6 C | 2.98945 | 1.58195
8 C | 7 C | 2.95201 | 1.56214
9 C | 8 C | 2.98977 | 1.58212
10 C | 9 C | 2.96080 | 1.56679
11 F | 10 C | 2.54142 | 1.34486
12 F | 10 C | 2.54146 | 1.34488
13 F | 10 C | 2.54273 | 1.34556
14 F | 9 C | 2.56640 | 1.35808
15 F | 9 C | 2.56854 | 1.35921
16 F | 8 C | 2.56828 | 1.35908
17 F | 8 C | 2.56180 | 1.35565
18 F | 7 C | 2.56944 | 1.35969
19 F | 7 C | 2.57801 | 1.36423
20 F | 6 C | 2.56180 | 1.35565
21 F | 6 C | 2.58054 | 1.36556
22 F | 5 C | 2.56708 | 1.35844
23 F | 5 C | 2.56398 | 1.35680
24 F | 4 C | 2.61154 | 1.38197
25 F | 4 C | 2.56239 | 1.35596
26 H | 1 O | 1.84759 | 0.97770
------------------------------------------------------------------------------
number of included internuclear distances: 25
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 O | 26 H | 109.72
1 O | 2 C | 3 O | 124.00
1 O | 2 C | 4 C | 115.09
3 O | 2 C | 4 C | 120.89
2 C | 4 C | 5 C | 115.84
2 C | 4 C | 24 F | 110.38
2 C | 4 C | 25 F | 108.11
5 C | 4 C | 24 F | 107.99
5 C | 4 C | 25 F | 106.62
24 F | 4 C | 25 F | 107.55
4 C | 5 C | 6 C | 118.59
4 C | 5 C | 22 F | 108.08
4 C | 5 C | 23 F | 107.28
6 C | 5 C | 22 F | 108.96
6 C | 5 C | 23 F | 105.26
22 F | 5 C | 23 F | 108.27
5 C | 6 C | 7 C | 123.14
5 C | 6 C | 20 F | 106.22
5 C | 6 C | 21 F | 106.39
7 C | 6 C | 20 F | 107.22
7 C | 6 C | 21 F | 104.51
20 F | 6 C | 21 F | 108.80
6 C | 7 C | 8 C | 118.67
6 C | 7 C | 18 F | 104.58
6 C | 7 C | 19 F | 108.39
8 C | 7 C | 18 F | 107.56
8 C | 7 C | 19 F | 108.84
18 F | 7 C | 19 F | 108.37
7 C | 8 C | 9 C | 117.11
7 C | 8 C | 16 F | 108.72
7 C | 8 C | 17 F | 108.58
9 C | 8 C | 16 F | 104.82
9 C | 8 C | 17 F | 108.29
16 F | 8 C | 17 F | 109.09
8 C | 9 C | 10 C | 119.48
8 C | 9 C | 14 F | 108.56
8 C | 9 C | 15 F | 104.97
10 C | 9 C | 14 F | 107.58
10 C | 9 C | 15 F | 107.09
14 F | 9 C | 15 F | 108.79
9 C | 10 C | 11 F | 111.00
9 C | 10 C | 12 F | 110.78
9 C | 10 C | 13 F | 108.44
11 F | 10 C | 12 F | 109.40
11 F | 10 C | 13 F | 108.82
12 F | 10 C | 13 F | 108.33
------------------------------------------------------------------------------
number of included internuclear angles: 46
==============================================================================
library name resolved from: environment
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
F (Fluorine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.14271000E+04 0.001801
1 S 1.72235000E+03 0.013742
1 S 3.95746000E+02 0.068133
1 S 1.15139000E+02 0.233325
1 S 3.36026000E+01 0.589086
1 S 4.91901000E+00 0.299505
2 S 5.54441000E+01 0.114536
2 S 1.26323000E+01 0.920512
2 S 3.71756000E+00 -0.003378
3 P 5.54441000E+01 0.035461
3 P 1.26323000E+01 0.237451
3 P 3.71756000E+00 0.820458
4 S 1.16545000E+00 1.000000
5 P 1.16545000E+00 1.000000
6 S 3.21892000E-01 1.000000
7 P 3.21892000E-01 1.000000
8 S 1.07600000E-01 1.000000
9 P 1.07600000E-01 1.000000
10 D 3.50000000E+00 1.000000
11 D 8.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
F 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
pbe96 is a nonlocal functional; adding pw91lda local functional.
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe formula=C8F15H1O2 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
F 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
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 1.28284217 2.83274607 6.51602784 1.576
2 2.10999602 0.42967224 6.64418338 2.096
3 1.84697073 -0.90795140 8.45870962 1.576
4 3.53853438 -0.53357590 4.24388178 2.096
5 2.23201752 -2.73886345 2.76280526 2.096
6 -0.55126351 -2.34697396 1.78971920 2.096
7 -1.32816199 -0.17099984 -0.10721231 2.096
8 -0.04583929 -0.08445417 -2.76475664 2.096
9 -0.88438252 2.11259229 -4.61098114 2.096
10 -3.74325637 2.40552249 -5.32328501 2.096
11 -4.76821918 0.15757249 -5.91910994 1.280
12 -5.04775501 3.44685978 -3.40680239 1.280
13 -3.91632882 3.94608192 -7.33877982 1.280
14 -0.09685811 4.34937968 -3.62965021 1.280
15 0.39574621 1.67025846 -6.79341057 1.280
16 2.48103238 0.25033536 -2.45026089 1.280
17 -0.45420530 -2.32301224 -3.94157783 1.280
18 -3.84969708 -0.50202881 -0.47366419 1.280
19 -0.96832415 2.09667135 1.06510566 1.280
20 -1.25691365 -4.56809931 0.72600378 1.280
21 -2.00222536 -1.92877193 3.88232429 1.280
22 3.73101998 -3.36073070 0.77379306 1.280
23 2.11685951 -4.75444141 4.34337396 1.280
24 3.93930180 1.43357406 2.57359077 1.280
25 5.83413194 -1.40315032 4.97866016 1.280
26 1.75754512 3.56963905 4.88961060 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 57, 0 ) 0
2 ( 48, 0 ) 0
3 ( 64, 0 ) 0
4 ( 32, 0 ) 0
5 ( 34, 0 ) 0
6 ( 28, 0 ) 0
7 ( 29, 0 ) 0
8 ( 31, 0 ) 0
9 ( 35, 0 ) 0
10 ( 58, 0 ) 0
11 ( 58, 0 ) 0
12 ( 54, 0 ) 0
13 ( 55, 0 ) 0
14 ( 58, 0 ) 0
15 ( 57, 0 ) 0
16 ( 54, 0 ) 0
17 ( 57, 0 ) 0
18 ( 49, 0 ) 0
19 ( 57, 0 ) 0
20 ( 57, 0 ) 0
21 ( 52, 0 ) 0
22 ( 57, 0 ) 0
23 ( 57, 0 ) 0
24 ( 59, 0 ) 0
25 ( 58, 0 ) 0
26 ( 50, 0 ) 0
number of -cosmo- surface points = 1305
molecular surface = 233.312 angstrom**2
molecular volume = 126.317 angstrom**3
G(cav/disp) = 2.027 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 6.000 2.096
3 8.000 1.576
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 6.000 2.096
8 6.000 2.096
9 6.000 2.096
10 6.000 2.096
11 9.000 1.280
12 9.000 1.280
13 9.000 1.280
14 9.000 1.280
15 9.000 1.280
16 9.000 1.280
17 9.000 1.280
18 9.000 1.280
19 9.000 1.280
20 9.000 1.280
21 9.000 1.280
22 9.000 1.280
23 9.000 1.280
24 9.000 1.280
25 9.000 1.280
26 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 26
No. of electrons : 200
Alpha electrons : 100
Beta electrons : 100
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: 735
number of shells: 281
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 20.0 434
C 0.70 49 19.0 434
F 0.50 49 20.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1270
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.61518E-06
Largest S eigenvalue : 6.48540E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
3.62D-06 6.49D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1942.52643257
Non-variational initial energy
------------------------------
Total energy = -1950.661585
1-e energy = -8652.756691
2-e energy = 3720.514441
HOMO = -0.282647
LUMO = 0.004268
WARNING: movecs_in_org=atomic not equal to movecs_in=/anfhome/eric.bylaska/Work/SNWC/arrows-181061/dft-pbe-181061.movecs
Time after variat. SCF: 8.8
Time prior to 1st pass: 8.8
Grid integrated density: 199.997492305236
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96825880
Stack Space remaining (MW): 96.84 96843012
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1950.7332159793 -4.93D+03 1.47D-02 1.60D+01 14.7
d= 0,ls=0.0,diis 2 -1941.9104764379 8.82D+00 1.06D-02 1.05D+02 21.7
d= 0,ls=0.0,diis 3 -1951.8938011714 -9.98D+00 4.46D-03 4.13D+00 27.4
d= 0,ls=0.0,diis 4 -1951.8485507835 4.53D-02 2.13D-03 4.77D+00 33.2
d= 0,ls=0.0,diis 5 -1952.2562313499 -4.08D-01 8.18D-04 4.83D-01 39.1
Resetting Diis
d= 0,ls=0.0,diis 6 -1952.2979014158 -4.17D-02 2.84D-04 7.67D-02 45.2
d= 0,ls=0.0,diis 7 -1952.3035111823 -5.61D-03 2.97D-04 1.58D-02 51.2
d= 0,ls=0.0,diis 8 -1952.2996530002 3.86D-03 2.08D-04 6.66D-02 57.1
d= 0,ls=0.0,diis 9 -1952.3046361520 -4.98D-03 3.05D-05 6.68D-04 63.0
d= 0,ls=0.0,diis 10 -1952.3047038512 -6.77D-05 3.19D-06 1.34D-05 68.8
d= 0,ls=0.0,diis 11 -1952.3047047319 -8.81D-07 1.49D-06 1.67D-06 74.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.82 96820632
Stack Space remaining (MW): 96.84 96843012
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1952.3163646665 -1.17D-02 1.03D-03 1.16D-02 81.0
d= 0,ls=0.0,diis 2 -1952.3168246766 -4.60D-04 1.63D-04 2.79D-02 87.3
d= 0,ls=0.0,diis 3 -1952.3192506846 -2.43D-03 6.83D-05 4.50D-03 93.6
d= 0,ls=0.0,diis 4 -1952.3195577814 -3.07D-04 2.77D-05 6.57D-04 100.1
d= 0,ls=0.0,diis 5 -1952.3196003155 -4.25D-05 1.04D-05 1.65D-04 106.4
d= 0,ls=0.0,diis 6 -1952.3196133775 -1.31D-05 2.73D-06 8.79D-06 112.7
d= 0,ls=0.0,diis 7 -1952.3196140239 -6.46D-07 1.05D-06 1.38D-06 118.9
Total DFT energy = -1952.319614023857
One electron energy = -8646.688386945778
Coulomb energy = 3930.608354956136
Exchange-Corr. energy = -215.817740536055
Nuclear repulsion energy = 2981.580664113196
COSMO energy = -2.002505611355
Numeric. integr. density = 199.999926755556
Total iterative time = 110.2s
COSMO solvation results
-----------------------
gas phase energy = -1952.304704731896
sol phase energy = -1952.319614023857
(electrostatic) solvation energy = 0.014909291960 ( 9.36 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-2.432974D+01
MO Center= -2.5D+00, 8.3D-02, -3.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.549250 11 F s 292 0.465582 11 F s
300 0.031481 11 F s
Vector 2 Occ=2.000000D+00 E=-2.432967D+01
MO Center= -1.1D+00, -1.0D+00, 2.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
581 0.549292 21 F s 582 0.465411 21 F s
590 0.037307 21 F s 159 0.026735 6 C s
Vector 3 Occ=2.000000D+00 E=-2.432898D+01
MO Center= -2.0D+00, -2.6D-01, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.549209 18 F s 495 0.465334 18 F s
503 0.036875 18 F s
Vector 4 Occ=2.000000D+00 E=-2.432893D+01
MO Center= -2.7D+00, 1.8D+00, -1.8D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.549101 12 F s 321 0.465461 12 F s
329 0.031193 12 F s
Vector 5 Occ=2.000000D+00 E=-2.432884D+01
MO Center= -6.7D-01, -2.4D+00, 3.8D-01, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
552 0.549262 20 F s 553 0.465405 20 F s
561 0.036885 20 F s 101 -0.034540 4 C s
159 0.031067 6 C s
Vector 6 Occ=2.000000D+00 E=-2.432863D+01
MO Center= -2.1D+00, 2.1D+00, -3.9D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.549260 13 F s 350 0.465690 13 F s
358 0.029440 13 F s 246 -0.029047 9 C s
Vector 7 Occ=2.000000D+00 E=-2.432831D+01
MO Center= -2.4D-01, -1.2D+00, -2.1D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.549129 17 F s 466 0.465294 17 F s
474 0.036744 17 F s 217 0.026266 8 C s
Vector 8 Occ=2.000000D+00 E=-2.432812D+01
MO Center= -5.1D-01, 1.1D+00, 5.6D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.549141 19 F s 524 0.465213 19 F s
532 0.038504 19 F s 246 -0.029562 9 C s
188 0.026307 7 C s
Vector 9 Occ=2.000000D+00 E=-2.432699D+01
MO Center= -5.0D-02, 2.3D+00, -1.9D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.548971 14 F s 379 0.465194 14 F s
246 0.056167 9 C s 387 0.035560 14 F s
275 -0.033078 10 C s
Vector 10 Occ=2.000000D+00 E=-2.432696D+01
MO Center= 1.3D+00, 1.3D-01, -1.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.548971 16 F s 437 0.465146 16 F s
445 0.035919 16 F s 217 0.026656 8 C s
Vector 11 Occ=2.000000D+00 E=-2.432686D+01
MO Center= 2.1D-01, 8.8D-01, -3.6D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.549108 15 F s 408 0.465404 15 F s
246 0.047100 9 C s 416 0.033208 15 F s
Vector 12 Occ=2.000000D+00 E=-2.432667D+01
MO Center= 1.1D+00, -2.5D+00, 2.3D+00, r^2= 1.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
639 0.549277 23 F s 640 0.465488 23 F s
648 0.034859 23 F s
Vector 13 Occ=2.000000D+00 E=-2.432645D+01
MO Center= 2.0D+00, -1.8D+00, 4.1D-01, r^2= 1.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
610 0.549296 22 F s 611 0.465456 22 F s
619 0.035972 22 F s
Vector 14 Occ=2.000000D+00 E=-2.432502D+01
MO Center= 3.1D+00, -7.4D-01, 2.6D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
697 0.549307 25 F s 698 0.465564 25 F s
101 0.047957 4 C s 706 0.033775 25 F s
159 -0.027886 6 C s
Vector 15 Occ=2.000000D+00 E=-2.432350D+01
MO Center= 2.1D+00, 7.6D-01, 1.4D+00, r^2= 1.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
668 0.549333 24 F s 669 0.465427 24 F s
101 0.038188 4 C s 677 0.037128 24 F s
Vector 16 Occ=2.000000D+00 E=-1.884090D+01
MO Center= 6.8D-01, 1.5D+00, 3.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553284 1 O s 2 0.461813 1 O s
10 0.046618 1 O s 43 0.041960 2 C s
14 -0.028326 1 O s
Vector 17 Occ=2.000000D+00 E=-1.879460D+01
MO Center= 9.8D-01, -4.8D-01, 4.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553251 3 O s 60 0.461850 3 O s
68 0.051021 3 O s 43 0.034172 2 C s
Vector 18 Occ=2.000000D+00 E=-1.017489D+01
MO Center= -2.0D+00, 1.3D+00, -2.8D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.566131 10 C s 263 0.451091 10 C s
271 0.114278 10 C s 285 -0.029274 10 C dxx
288 -0.028845 10 C dyy 290 -0.028872 10 C dzz
Vector 19 Occ=2.000000D+00 E=-1.012748D+01
MO Center= -6.9D-01, -1.2D-01, -3.1D-02, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.558088 7 C s 176 0.444512 7 C s
184 0.116182 7 C s 146 0.092760 6 C s
147 0.074002 6 C s 203 -0.031542 7 C dzz
201 -0.029664 7 C dyy 198 -0.029392 7 C dxx
Vector 20 Occ=2.000000D+00 E=-1.012729D+01
MO Center= -3.0D-01, -1.2D+00, 9.2D-01, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.558371 6 C s 147 0.444745 6 C s
155 0.108225 6 C s 175 -0.092675 7 C s
176 -0.073685 7 C s 169 -0.029806 6 C dxx
174 -0.029436 6 C dzz 172 -0.028983 6 C dyy
184 -0.027945 7 C s
Vector 21 Occ=2.000000D+00 E=-1.012639D+01
MO Center= -2.5D-02, -4.5D-02, -1.5D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565670 8 C s 205 0.450558 8 C s
213 0.118505 8 C s 232 -0.031593 8 C dzz
230 -0.030406 8 C dyy 227 -0.029616 8 C dxx
Vector 22 Occ=2.000000D+00 E=-1.012437D+01
MO Center= 1.2D+00, -1.4D+00, 1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.566019 5 C s 118 0.450846 5 C s
126 0.114693 5 C s 140 -0.030552 5 C dxx
143 -0.029884 5 C dyy 145 -0.029691 5 C dzz
Vector 23 Occ=2.000000D+00 E=-1.012409D+01
MO Center= -4.7D-01, 1.1D+00, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565998 9 C s 234 0.450923 9 C s
242 0.109483 9 C s 256 -0.029810 9 C dxx
261 -0.029184 9 C dzz 259 -0.028841 9 C dyy
Vector 24 Occ=2.000000D+00 E=-1.011776D+01
MO Center= 1.9D+00, -2.8D-01, 2.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566053 4 C s 89 0.450911 4 C s
97 0.112168 4 C s 116 -0.029918 4 C dzz
114 -0.029746 4 C dyy 111 -0.028581 4 C dxx
Vector 25 Occ=2.000000D+00 E=-1.006709D+01
MO Center= 1.1D+00, 2.3D-01, 3.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565844 2 C s 31 0.450899 2 C s
39 0.093103 2 C s 35 0.029165 2 C s
53 -0.026314 2 C dxx 58 -0.025319 2 C dzz
Vector 26 Occ=2.000000D+00 E=-1.252829D+00
MO Center= -2.0D+00, 1.3D+00, -2.8D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.273599 13 F s 296 0.268670 11 F s
325 0.269971 12 F s 267 0.219279 10 C s
300 0.205567 11 F s 329 0.206354 12 F s
358 0.202848 13 F s 271 -0.109360 10 C s
412 0.105131 15 F s 383 0.102104 14 F s
Vector 27 Occ=2.000000D+00 E=-1.236879D+00
MO Center= -1.8D-01, -9.2D-01, 4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 0.211558 20 F s 586 0.205096 21 F s
499 0.181886 18 F s 590 0.172063 21 F s
561 0.170700 20 F s 644 0.164031 23 F s
528 0.161758 19 F s 503 0.152375 18 F s
615 0.152842 22 F s 151 0.141683 6 C s
Vector 28 Occ=2.000000D+00 E=-1.226655D+00
MO Center= 4.7D-01, -3.7D-01, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 0.215054 16 F s 470 0.210757 17 F s
644 -0.180104 23 F s 445 0.174764 16 F s
474 0.168261 17 F s 615 -0.164290 22 F s
412 0.158319 15 F s 209 0.145827 8 C s
383 0.146122 14 F s 648 -0.143817 23 F s
Vector 29 Occ=2.000000D+00 E=-1.219551D+00
MO Center= 3.8D-01, -3.0D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 0.197751 18 F s 702 -0.178894 25 F s
615 -0.165356 22 F s 528 0.162604 19 F s
503 0.161451 18 F s 412 -0.152559 15 F s
644 -0.143342 23 F s 586 0.142572 21 F s
673 -0.142472 24 F s 706 -0.141875 25 F s
Vector 30 Occ=2.000000D+00 E=-1.208759D+00
MO Center= 4.0D-01, -1.4D-01, 5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
702 0.226224 25 F s 673 0.205573 24 F s
557 -0.195103 20 F s 528 0.190444 19 F s
499 0.180477 18 F s 706 0.167502 25 F s
586 -0.163407 21 F s 677 0.160720 24 F s
412 -0.153414 15 F s 561 -0.149778 20 F s
Vector 31 Occ=2.000000D+00 E=-1.203931D+00
MO Center= 2.5D-01, 3.7D-01, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.258128 14 F s 470 -0.259036 17 F s
412 0.218679 15 F s 441 -0.215887 16 F s
474 -0.190739 17 F s 387 0.186550 14 F s
416 0.159161 15 F s 445 -0.152629 16 F s
702 0.118811 25 F s 528 0.114549 19 F s
Vector 32 Occ=2.000000D+00 E=-1.198071D+00
MO Center= 7.7D-01, -1.0D+00, 1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
615 0.227258 22 F s 644 0.224655 23 F s
557 -0.195394 20 F s 586 -0.194008 21 F s
702 -0.194168 25 F s 673 -0.185341 24 F s
619 0.165864 22 F s 648 0.158528 23 F s
528 0.152242 19 F s 677 -0.142116 24 F s
Vector 33 Occ=2.000000D+00 E=-1.168805D+00
MO Center= -1.4D+00, 8.9D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.327356 12 F s 296 -0.280515 11 F s
329 0.223606 12 F s 412 -0.212050 15 F s
300 -0.188539 11 F s 441 0.176802 16 F s
383 0.169637 14 F s 416 -0.147797 15 F s
445 0.133126 16 F s 470 -0.124124 17 F s
Vector 34 Occ=2.000000D+00 E=-1.166110D+00
MO Center= -1.1D+00, 2.0D-01, -7.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 0.236944 18 F s 528 -0.236390 19 F s
325 0.229783 12 F s 586 -0.190884 21 F s
441 -0.189480 16 F s 532 -0.170762 19 F s
470 0.168520 17 F s 503 0.169306 18 F s
354 -0.165527 13 F s 557 0.158527 20 F s
Vector 35 Occ=2.000000D+00 E=-1.164190D+00
MO Center= -2.1D+00, 1.2D+00, -3.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.433372 13 F s 296 -0.339529 11 F s
358 0.296564 13 F s 300 -0.237728 11 F s
350 -0.142361 13 F s 292 0.111790 11 F s
246 -0.098738 9 C s 349 -0.093446 13 F s
325 -0.087662 12 F s 383 -0.081529 14 F s
Vector 36 Occ=2.000000D+00 E=-1.162262D+00
MO Center= 3.1D-01, -1.4D+00, 7.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 0.267154 20 F s 644 -0.258145 23 F s
615 0.241814 22 F s 586 -0.235219 21 F s
561 0.196161 20 F s 648 -0.189334 23 F s
590 -0.176452 21 F s 619 0.173830 22 F s
470 -0.157493 17 F s 441 0.133724 16 F s
Vector 37 Occ=2.000000D+00 E=-1.157436D+00
MO Center= 6.8D-01, -9.1D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
615 0.269817 22 F s 644 -0.233866 23 F s
586 0.207252 21 F s 619 0.199358 22 F s
557 -0.179851 20 F s 648 -0.164723 23 F s
702 -0.163088 25 F s 673 0.153739 24 F s
590 0.148562 21 F s 412 0.137580 15 F s
Vector 38 Occ=2.000000D+00 E=-1.155243D+00
MO Center= -7.1D-01, 2.4D-01, -5.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
528 0.287343 19 F s 499 -0.254074 18 F s
532 0.219034 19 F s 412 0.193641 15 F s
383 -0.183996 14 F s 503 -0.184620 18 F s
557 0.174155 20 F s 586 -0.165193 21 F s
325 0.146384 12 F s 416 0.135293 15 F s
Vector 39 Occ=2.000000D+00 E=-1.154178D+00
MO Center= -1.2D-01, 6.3D-01, -1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.279770 14 F s 412 -0.267098 15 F s
470 0.257431 17 F s 441 -0.241932 16 F s
387 0.203392 14 F s 416 -0.190822 15 F s
474 0.190108 17 F s 445 -0.178560 16 F s
499 -0.146856 18 F s 528 0.140648 19 F s
Vector 40 Occ=2.000000D+00 E=-1.151565D+00
MO Center= 2.1D+00, -3.4D-01, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
673 0.386845 24 F s 702 -0.337340 25 F s
677 0.291504 24 F s 706 -0.241463 25 F s
644 0.191819 23 F s 615 -0.170956 22 F s
648 0.133633 23 F s 669 -0.128525 24 F s
619 -0.121457 22 F s 698 0.111312 25 F s
Vector 41 Occ=2.000000D+00 E=-1.058567D+00
MO Center= 9.1D-01, 6.4D-01, 3.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.381818 1 O s 64 0.286836 3 O s
35 0.250703 2 C s 10 0.228081 1 O s
68 0.153760 3 O s 2 -0.127551 1 O s
31 -0.101366 2 C s 60 -0.097238 3 O s
1 -0.083713 1 O s 30 -0.070962 2 C s
Vector 42 Occ=2.000000D+00 E=-9.892338D-01
MO Center= 9.3D-01, 4.0D-01, 3.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.387701 3 O s 6 0.353967 1 O s
68 -0.271584 3 O s 10 0.219453 1 O s
60 0.132522 3 O s 2 -0.117783 1 O s
37 0.113601 2 C py 33 0.093349 2 C py
59 0.087032 3 O s 38 -0.082640 2 C pz
Vector 43 Occ=2.000000D+00 E=-7.863876D-01
MO Center= -1.3D-02, -4.3D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253612 7 C s 151 0.233496 6 C s
209 0.222279 8 C s 122 0.200585 5 C s
159 -0.169256 6 C s 130 -0.148941 5 C s
43 0.148155 2 C s 238 0.144651 9 C s
188 -0.128715 7 C s 93 0.123911 4 C s
Vector 44 Occ=2.000000D+00 E=-7.697823D-01
MO Center= 1.7D-01, -5.1D-02, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.259813 9 C s 246 -0.255328 9 C s
122 -0.228776 5 C s 209 0.219226 8 C s
217 -0.207437 8 C s 130 0.194314 5 C s
93 -0.192764 4 C s 101 0.177917 4 C s
159 0.162970 6 C s 151 -0.153360 6 C s
Vector 45 Occ=2.000000D+00 E=-7.409366D-01
MO Center= 1.3D-02, 1.4D-02, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.272417 7 C s 180 -0.261550 7 C s
101 -0.259346 4 C s 93 0.253007 4 C s
246 -0.225391 9 C s 238 0.219911 9 C s
159 0.181449 6 C s 267 0.177780 10 C s
151 -0.150181 6 C s 122 0.141440 5 C s
Vector 46 Occ=2.000000D+00 E=-7.070045D-01
MO Center= -1.8D-01, 1.2D-02, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.303629 6 C s 217 -0.303606 8 C s
151 -0.241737 6 C s 267 -0.241334 10 C s
209 0.230268 8 C s 101 -0.218520 4 C s
93 0.215536 4 C s 275 0.182619 10 C s
246 -0.171196 9 C s 130 0.149444 5 C s
Vector 47 Occ=2.000000D+00 E=-6.791073D-01
MO Center= 2.3D-02, -1.4D-01, -1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.520221 9 C s 275 -0.249324 10 C s
180 0.206075 7 C s 122 -0.202639 5 C s
188 -0.202129 7 C s 267 0.197964 10 C s
93 0.179189 4 C s 101 -0.169114 4 C s
209 -0.153767 8 C s 220 0.120666 8 C pz
Vector 48 Occ=2.000000D+00 E=-6.478173D-01
MO Center= -1.6D-01, -3.6D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.220146 9 C s 122 0.191469 5 C s
238 -0.191551 9 C s 151 -0.186209 6 C s
267 0.186316 10 C s 101 -0.182357 4 C s
275 -0.183131 10 C s 43 0.171896 2 C s
35 -0.122167 2 C s 412 0.092528 15 F s
Vector 49 Occ=2.000000D+00 E=-6.304766D-01
MO Center= -1.8D-01, 4.0D-02, -3.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.170255 8 C s 180 0.161616 7 C s
238 0.143516 9 C s 267 -0.140069 10 C s
35 -0.131832 2 C s 275 0.130207 10 C s
130 -0.129466 5 C s 151 -0.115275 6 C s
43 0.105111 2 C s 122 0.092861 5 C s
Vector 50 Occ=2.000000D+00 E=-6.099969D-01
MO Center= 2.8D-01, -1.5D-03, 8.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.193763 2 C s 8 -0.124340 1 O py
43 -0.124207 2 C s 68 -0.106675 3 O s
152 0.097708 6 C px 64 -0.095124 3 O s
123 -0.087585 5 C px 101 0.086418 4 C s
212 0.086794 8 C pz 4 -0.085285 1 O py
Vector 51 Occ=2.000000D+00 E=-5.971101D-01
MO Center= -3.2D-01, 6.0D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.134688 1 O py 268 0.129426 10 C px
217 -0.122321 8 C s 35 -0.116935 2 C s
130 0.115466 5 C s 191 -0.111197 7 C pz
239 -0.107425 9 C px 530 0.097176 19 F py
298 -0.095590 11 F py 4 0.091995 1 O py
Vector 52 Occ=2.000000D+00 E=-5.906935D-01
MO Center= 3.9D-02, 3.4D-01, 5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.259316 8 C s 159 -0.207252 6 C s
8 0.149226 1 O py 246 0.145764 9 C s
130 -0.131372 5 C s 275 -0.115724 10 C s
9 -0.108430 1 O pz 161 -0.104095 6 C py
4 0.101801 1 O py 101 0.101501 4 C s
Vector 53 Occ=2.000000D+00 E=-5.855486D-01
MO Center= -6.1D-01, 6.4D-01, -1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.226107 9 C s 275 -0.206481 10 C s
269 -0.128465 10 C py 385 0.121531 14 F py
357 -0.119267 13 F pz 442 0.106721 16 F px
240 -0.103532 9 C py 389 0.094980 14 F py
247 -0.092037 9 C px 361 -0.090045 13 F pz
Vector 54 Occ=2.000000D+00 E=-5.819686D-01
MO Center= -6.4D-01, 7.0D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.143058 10 C pz 213 0.127021 8 C s
328 -0.119608 12 F pz 97 -0.113767 4 C s
326 0.111871 12 F px 329 -0.110153 12 F s
325 -0.104680 12 F s 356 0.095834 13 F py
241 0.093791 9 C pz 266 0.093654 10 C pz
Vector 55 Occ=2.000000D+00 E=-5.788195D-01
MO Center= 4.9D-02, -6.9D-01, 4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.226214 9 C s 275 -0.185928 10 C s
124 0.140407 5 C py 647 0.121247 23 F pz
500 -0.119657 18 F px 101 -0.118744 4 C s
160 0.111926 6 C px 559 -0.110097 20 F py
130 0.102727 5 C s 651 0.096105 23 F pz
Vector 56 Occ=2.000000D+00 E=-5.761132D-01
MO Center= 3.6D-01, -2.1D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.186171 9 C s 97 0.181987 4 C s
188 0.180093 7 C s 217 0.174085 8 C s
43 -0.147809 2 C s 101 0.141171 4 C s
675 0.121364 24 F py 125 0.112525 5 C pz
94 -0.111499 4 C px 270 0.103397 10 C pz
Vector 57 Occ=2.000000D+00 E=-5.704858D-01
MO Center= -5.7D-01, -1.6D-02, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.308974 9 C s 188 -0.199810 7 C s
154 0.137232 6 C pz 357 0.120179 13 F pz
587 0.109758 21 F px 589 -0.108643 21 F pz
161 -0.105666 6 C py 182 0.098948 7 C py
220 0.096768 8 C pz 269 0.095444 10 C py
Vector 58 Occ=2.000000D+00 E=-5.655376D-01
MO Center= -1.2D-01, -5.9D-02, -4.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.158793 4 C s 472 -0.118052 17 F py
191 -0.105275 7 C pz 212 0.101266 8 C pz
298 0.101503 11 F py 530 0.099358 19 F py
95 -0.094940 4 C py 125 0.094329 5 C pz
184 0.094209 7 C s 476 -0.093213 17 F py
Vector 59 Occ=2.000000D+00 E=-5.634460D-01
MO Center= 1.3D-01, -1.2D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 0.166307 16 F px 500 0.139836 18 F px
446 0.127422 16 F px 210 -0.121144 8 C px
438 0.116133 16 F px 213 0.112773 8 C s
530 0.102957 19 F py 504 0.100773 18 F px
496 0.097576 18 F px 703 0.095758 25 F px
Vector 60 Occ=2.000000D+00 E=-5.523013D-01
MO Center= 3.2D-02, 1.4D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.152042 4 C s 159 -0.139198 6 C s
211 0.121023 8 C py 217 0.112104 8 C s
386 0.108513 14 F pz 246 0.107911 9 C s
415 -0.106383 15 F pz 473 -0.100851 17 F pz
241 0.095415 9 C pz 357 0.095773 13 F pz
Vector 61 Occ=2.000000D+00 E=-5.462022D-01
MO Center= 3.4D-01, 4.2D-01, -4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.290290 8 C s 159 -0.153005 6 C s
703 -0.149032 25 F px 101 0.133134 4 C s
190 -0.128838 7 C py 155 -0.123372 6 C s
385 0.121098 14 F py 500 -0.120745 18 F px
191 0.113503 7 C pz 707 -0.109397 25 F px
Vector 62 Occ=2.000000D+00 E=-5.409887D-01
MO Center= 1.6D-01, -5.5D-01, -1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 -0.163883 20 F py 246 -0.160387 9 C s
188 0.158818 7 C s 153 0.125212 6 C py
442 0.120250 16 F px 159 0.117786 6 C s
563 -0.117286 20 F py 555 -0.113233 20 F py
561 0.109202 20 F s 101 -0.102523 4 C s
Vector 63 Occ=2.000000D+00 E=-5.365203D-01
MO Center= 3.1D-01, -1.2D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.134854 5 C s 217 -0.119517 8 C s
415 -0.118609 15 F pz 589 0.115166 21 F pz
246 0.112322 9 C s 385 -0.109291 14 F py
676 -0.109395 24 F pz 95 -0.100612 4 C py
703 -0.100139 25 F px 188 -0.097264 7 C s
Vector 64 Occ=2.000000D+00 E=-5.344638D-01
MO Center= 4.7D-01, -9.2D-01, 6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.186599 4 C s 159 -0.155025 6 C s
618 0.148498 22 F pz 646 -0.132170 23 F py
589 -0.110827 21 F pz 622 0.108426 22 F pz
614 0.102773 22 F pz 125 -0.099565 5 C pz
182 0.098915 7 C py 123 0.098199 5 C px
Vector 65 Occ=2.000000D+00 E=-5.314662D-01
MO Center= 1.4D-01, -3.5D-01, 4.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
500 0.168873 18 F px 442 -0.149121 16 F px
530 0.139854 19 F py 504 0.125520 18 F px
472 -0.124360 17 F py 496 0.116631 18 F px
446 -0.110571 16 F px 534 0.103923 19 F py
438 -0.102957 16 F px 181 -0.097554 7 C px
Vector 66 Occ=2.000000D+00 E=-4.617185D-01
MO Center= -4.2D-02, -4.5D-01, 1.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.150633 9 C s 558 0.126724 20 F px
617 -0.125813 22 F py 588 0.111927 21 F py
101 -0.111036 4 C s 621 -0.110106 22 F py
587 0.108855 21 F px 562 0.107157 20 F px
645 0.107553 23 F px 275 -0.104371 10 C s
Vector 67 Occ=2.000000D+00 E=-4.570421D-01
MO Center= -6.2D-01, 9.0D-02, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
501 0.125464 18 F py 386 0.112727 14 F pz
190 0.109493 7 C py 505 0.107886 18 F py
443 -0.106204 16 F py 297 -0.104636 11 F px
155 0.103784 6 C s 217 -0.103802 8 C s
645 0.104062 23 F px 384 -0.101656 14 F px
Vector 68 Occ=2.000000D+00 E=-4.552955D-01
MO Center= 1.0D+00, -2.2D-01, 4.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.259560 3 O pz 68 0.260581 3 O s
64 0.237095 3 O s 63 0.185718 3 O pz
71 0.182744 3 O pz 37 0.166131 2 C py
66 -0.141182 3 O py 35 -0.137436 2 C s
33 0.115860 2 C py 8 -0.112213 1 O py
Vector 69 Occ=2.000000D+00 E=-4.527211D-01
MO Center= 3.5D-01, -2.5D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.256133 4 C s 43 -0.153253 2 C s
159 -0.141598 6 C s 617 0.133051 22 F py
646 0.125824 23 F py 621 0.113038 22 F py
529 -0.105337 19 F px 650 0.103126 23 F py
384 0.101888 14 F px 560 -0.101608 20 F pz
Vector 70 Occ=2.000000D+00 E=-4.481743D-01
MO Center= -2.0D-01, -1.2D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 0.170216 16 F pz 502 0.165656 18 F pz
448 0.151375 16 F pz 471 -0.147516 17 F px
155 -0.145282 6 C s 506 0.145238 18 F pz
475 -0.125396 17 F px 529 -0.120694 19 F px
440 0.119397 16 F pz 498 0.115992 18 F pz
Vector 71 Occ=2.000000D+00 E=-4.447662D-01
MO Center= 1.2D+00, -8.7D-02, 1.7D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
674 0.165027 24 F px 678 0.144258 24 F px
705 -0.118424 25 F pz 670 0.115731 24 F px
246 -0.109948 9 C s 704 0.106734 25 F py
9 -0.100183 1 O pz 36 -0.100143 2 C px
709 -0.100621 25 F pz 65 -0.099857 3 O px
Vector 72 Occ=2.000000D+00 E=-4.429724D-01
MO Center= -1.8D+00, 1.2D+00, -2.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.213299 13 F py 327 0.205153 12 F py
360 0.177172 13 F py 331 0.168229 12 F py
352 0.148376 13 F py 323 0.142564 12 F py
297 0.139627 11 F px 357 0.135061 13 F pz
246 0.119415 9 C s 299 0.119629 11 F pz
Vector 73 Occ=2.000000D+00 E=-4.420126D-01
MO Center= -1.7D+00, 8.3D-01, -2.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.227842 9 C s 326 -0.225669 12 F px
188 0.212744 7 C s 217 0.211160 8 C s
297 -0.188577 11 F px 330 -0.186663 12 F px
299 0.160461 11 F pz 322 -0.156439 12 F px
301 -0.153719 11 F px 101 0.141075 4 C s
Vector 74 Occ=2.000000D+00 E=-4.378815D-01
MO Center= -1.1D-01, 8.0D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.155717 4 C s 299 -0.156329 11 F pz
303 -0.132527 11 F pz 616 0.124781 22 F px
357 -0.120825 13 F pz 36 0.118117 2 C px
620 0.113076 22 F px 295 -0.108973 11 F pz
7 0.105846 1 O px 65 0.106252 3 O px
Vector 75 Occ=2.000000D+00 E=-4.311952D-01
MO Center= 6.5D-01, -1.8D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.223194 9 C s 275 -0.165206 10 C s
616 -0.151793 22 F px 101 -0.138961 4 C s
705 0.134256 25 F pz 620 -0.126375 22 F px
7 -0.125540 1 O px 709 0.118016 25 F pz
126 0.115790 5 C s 531 -0.111913 19 F pz
Vector 76 Occ=2.000000D+00 E=-4.276405D-01
MO Center= -5.5D-01, 4.4D-01, -1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.242076 9 C s 101 -0.172884 4 C s
220 0.168027 8 C pz 386 0.157552 14 F pz
473 0.147532 17 F pz 502 0.138956 18 F pz
390 0.137690 14 F pz 531 -0.132491 19 F pz
184 -0.131144 7 C s 477 0.125290 17 F pz
Vector 77 Occ=2.000000D+00 E=-4.240825D-01
MO Center= -5.2D-02, 2.5D-02, 9.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.293831 4 C s 275 -0.292835 10 C s
246 0.248520 9 C s 159 -0.208680 6 C s
531 -0.194916 19 F pz 535 -0.177587 19 F pz
473 -0.175286 17 F pz 213 0.164616 8 C s
477 -0.160908 17 F pz 188 -0.144660 7 C s
Vector 78 Occ=2.000000D+00 E=-4.227252D-01
MO Center= -1.6D-01, 3.3D-01, -9.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.310916 6 C s 101 -0.233697 4 C s
217 -0.226380 8 C s 384 -0.166626 14 F px
220 -0.164532 8 C pz 130 0.163362 5 C s
388 -0.150639 14 F px 188 0.142656 7 C s
297 -0.138777 11 F px 246 -0.136384 9 C s
Vector 79 Occ=2.000000D+00 E=-4.186818D-01
MO Center= 9.7D-01, -1.3D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.174017 7 C s 43 0.169987 2 C s
704 0.163780 25 F py 705 0.163499 25 F pz
275 -0.141234 10 C s 708 0.140127 25 F py
709 0.138232 25 F pz 676 -0.136519 24 F pz
616 0.122873 22 F px 680 -0.121814 24 F pz
Vector 80 Occ=2.000000D+00 E=-4.150910D-01
MO Center= 2.9D-01, -5.1D-01, 5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.225964 2 C s 676 -0.185490 24 F pz
647 -0.160297 23 F pz 680 -0.157997 24 F pz
645 -0.136519 23 F px 651 -0.134851 23 F pz
502 -0.130633 18 F pz 672 -0.129433 24 F pz
649 -0.116982 23 F px 130 -0.116024 5 C s
Vector 81 Occ=2.000000D+00 E=-4.126522D-01
MO Center= -2.9D-01, -6.8D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.321960 4 C s 159 -0.319484 6 C s
217 0.318387 8 C s 130 -0.236256 5 C s
155 -0.202277 6 C s 191 0.179099 7 C pz
444 -0.157393 16 F pz 587 -0.147560 21 F px
558 0.142202 20 F px 448 -0.138082 16 F pz
Vector 82 Occ=2.000000D+00 E=-4.115733D-01
MO Center= 7.8D-01, -3.1D-01, 8.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.341201 4 C s 130 0.243259 5 C s
674 0.226153 24 F px 678 0.205597 24 F px
43 -0.203291 2 C s 217 -0.162890 8 C s
670 0.158978 24 F px 645 0.143127 23 F px
501 -0.134356 18 F py 126 0.131741 5 C s
Vector 83 Occ=2.000000D+00 E=-4.069361D-01
MO Center= 5.7D-01, -3.0D-01, 7.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
616 0.160989 22 F px 620 0.142332 22 F px
676 0.142278 24 F pz 217 0.141526 8 C s
188 0.140347 7 C s 680 0.125591 24 F pz
275 -0.122932 10 C s 612 0.112453 22 F px
618 0.112186 22 F pz 645 -0.107251 23 F px
Vector 84 Occ=2.000000D+00 E=-4.041415D-01
MO Center= -2.7D-01, -8.3D-01, -1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
558 0.221795 20 F px 562 0.190552 20 F px
554 0.154563 20 F px 501 -0.142614 18 F py
617 0.141876 22 F py 217 0.139055 8 C s
159 -0.133464 6 C s 505 -0.123933 18 F py
621 0.122965 22 F py 130 -0.120430 5 C s
Vector 85 Occ=2.000000D+00 E=-4.038065D-01
MO Center= -1.2D+00, 1.1D+00, -2.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.260511 8 C s 355 0.237850 13 F px
359 0.206417 13 F px 130 -0.193788 5 C s
191 0.172254 7 C pz 188 0.170582 7 C s
351 0.165825 13 F px 213 0.157647 8 C s
299 -0.143746 11 F pz 328 -0.133447 12 F pz
Vector 86 Occ=2.000000D+00 E=-4.015836D-01
MO Center= -5.5D-01, 4.5D-03, -4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
501 0.167354 18 F py 246 0.164079 9 C s
588 -0.153722 21 F py 505 0.146955 18 F py
592 -0.137630 21 F py 386 -0.129873 14 F pz
184 0.125059 7 C s 704 0.120709 25 F py
497 0.116789 18 F py 529 0.110746 19 F px
Vector 87 Occ=2.000000D+00 E=-3.981052D-01
MO Center= -1.7D-01, 2.7D-01, -1.5D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.313332 9 C s 414 0.241899 15 F py
418 0.211966 15 F py 188 -0.177528 7 C s
410 0.169010 15 F py 355 -0.143029 13 F px
502 0.131712 18 F pz 220 0.128256 8 C pz
359 -0.122860 13 F px 443 -0.121798 16 F py
Vector 88 Occ=2.000000D+00 E=-3.965233D-01
MO Center= 6.9D-01, -6.2D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.189616 9 C s 704 -0.184142 25 F py
645 -0.182382 23 F px 649 -0.159120 23 F px
708 -0.159816 25 F py 471 0.146406 17 F px
188 -0.133424 7 C s 475 0.129274 17 F px
700 -0.128435 25 F py 641 -0.127188 23 F px
Vector 89 Occ=2.000000D+00 E=-3.947993D-01
MO Center= -4.1D-01, -7.6D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
588 0.228780 21 F py 592 0.202331 21 F py
584 0.159848 21 F py 560 0.153930 20 F pz
564 0.132777 20 F pz 43 0.125463 2 C s
101 -0.123722 4 C s 558 -0.110131 20 F px
556 0.107011 20 F pz 616 -0.106962 22 F px
Vector 90 Occ=2.000000D+00 E=-3.907063D-01
MO Center= 1.1D-01, 1.3D-01, -1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.292979 9 C s 386 -0.176643 14 F pz
414 -0.157056 15 F py 390 -0.154402 14 F pz
443 0.155072 16 F py 418 -0.138011 15 F py
447 0.136681 16 F py 188 -0.133493 7 C s
275 -0.133227 10 C s 617 0.128119 22 F py
Vector 91 Occ=2.000000D+00 E=-3.889135D-01
MO Center= 9.6D-01, -1.2D-01, 3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.270566 4 C s 159 -0.208626 6 C s
704 -0.177796 25 F py 617 0.162031 22 F py
708 -0.157279 25 F py 217 0.145483 8 C s
621 0.145779 22 F py 674 0.142961 24 F px
443 0.141526 16 F py 43 -0.134794 2 C s
Vector 92 Occ=2.000000D+00 E=-3.874851D-01
MO Center= -3.3D-01, 3.5D-01, -1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.200385 8 C s 471 -0.192245 17 F px
475 -0.167470 17 F px 529 0.161799 19 F px
159 -0.146674 6 C s 444 -0.146558 16 F pz
443 -0.143194 16 F py 533 0.142270 19 F px
130 -0.139028 5 C s 467 -0.133754 17 F px
Vector 93 Occ=2.000000D+00 E=-3.840689D-01
MO Center= 2.3D-01, 2.0D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.208882 4 C s 188 -0.163666 7 C s
9 0.147300 1 O pz 159 -0.139532 6 C s
529 0.131953 19 F px 299 -0.116306 11 F pz
533 0.115027 19 F px 10 0.113265 1 O s
13 0.108084 1 O pz 675 0.108327 24 F py
Vector 94 Occ=2.000000D+00 E=-3.832693D-01
MO Center= -1.7D+00, 1.0D+00, -1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.219821 12 F py 299 0.214542 11 F pz
331 0.197204 12 F py 303 0.191494 11 F pz
356 -0.184430 13 F py 360 -0.161772 13 F py
323 0.153317 12 F py 295 0.149442 11 F pz
357 -0.149217 13 F pz 159 -0.137442 6 C s
Vector 95 Occ=2.000000D+00 E=-3.693114D-01
MO Center= 8.2D-01, -1.2D-01, 1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.233975 2 C s 705 -0.174089 25 F pz
709 -0.152967 25 F pz 101 -0.151702 4 C s
9 0.147147 1 O pz 130 -0.122069 5 C s
701 -0.121703 25 F pz 10 0.113344 1 O s
587 0.110345 21 F px 444 -0.109565 16 F pz
Vector 96 Occ=2.000000D+00 E=-3.567375D-01
MO Center= -2.1D-01, 2.2D-01, -3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.233761 4 C s 43 -0.189264 2 C s
217 0.177890 8 C s 159 -0.131942 6 C s
413 -0.121761 15 F px 531 0.120979 19 F pz
502 0.113887 18 F pz 535 0.113579 19 F pz
384 -0.112910 14 F px 297 0.112050 11 F px
Vector 97 Occ=2.000000D+00 E=-3.410279D-01
MO Center= 4.3D-01, -4.8D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.245784 9 C s 101 0.228315 4 C s
616 -0.124076 22 F px 123 0.121040 5 C px
620 -0.113719 22 F px 152 -0.111141 6 C px
587 0.102900 21 F px 43 -0.102350 2 C s
127 0.102043 5 C px 188 0.101719 7 C s
Vector 98 Occ=2.000000D+00 E=-3.277167D-01
MO Center= 5.0D-01, 5.2D-01, 2.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.255990 1 O px 11 0.228049 1 O px
65 -0.224335 3 O px 246 0.215441 9 C s
69 -0.190295 3 O px 3 0.174133 1 O px
61 -0.152645 3 O px 130 0.148580 5 C s
275 -0.118213 10 C s 188 -0.108890 7 C s
Vector 99 Occ=2.000000D+00 E=-3.220684D-01
MO Center= 4.0D-02, 3.4D-03, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.142799 1 O px 183 -0.127586 7 C pz
11 0.125695 1 O px 212 0.123181 8 C pz
65 -0.115217 3 O px 531 0.113598 19 F pz
473 -0.106584 17 F pz 535 0.102535 19 F pz
444 -0.099749 16 F pz 448 -0.099401 16 F pz
Vector 100 Occ=2.000000D+00 E=-2.860809D-01
MO Center= 1.2D+00, -2.4D-01, 3.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.254335 3 O py 70 0.227244 3 O py
67 0.197761 3 O pz 71 0.177545 3 O pz
62 0.175772 3 O py 65 -0.176321 3 O px
69 -0.156531 3 O px 63 0.136779 3 O pz
8 0.132979 1 O py 101 -0.125882 4 C s
Vector 101 Occ=0.000000D+00 E=-1.027473D-01
MO Center= 1.2D+00, 1.9D-02, 3.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.382428 2 C px 217 0.320299 8 C s
36 0.308830 2 C px 69 -0.246810 3 O px
130 -0.223070 5 C s 65 -0.218165 3 O px
126 0.218595 5 C s 32 0.197318 2 C px
42 0.190615 2 C pz 159 -0.189524 6 C s
Vector 102 Occ=0.000000D+00 E=-5.965890D-02
MO Center= -9.6D-02, -2.7D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.537499 5 C s 217 -0.526871 8 C s
159 0.417985 6 C s 191 -0.368941 7 C pz
161 0.322804 6 C py 157 0.238458 6 C py
186 0.234777 7 C py 275 -0.210792 10 C s
215 0.205263 8 C py 244 0.204828 9 C py
Vector 103 Occ=0.000000D+00 E=-5.233474D-02
MO Center= -9.8D-02, -3.4D-01, -2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.913391 4 C s 159 -0.848854 6 C s
246 0.648902 9 C s 217 0.627837 8 C s
275 -0.582267 10 C s 188 -0.474722 7 C s
155 0.405219 6 C s 242 -0.390098 9 C s
160 -0.280474 6 C px 220 0.275751 8 C pz
Vector 104 Occ=0.000000D+00 E=-3.159127D-02
MO Center= 2.9D-01, 2.1D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.790300 5 C s 246 0.701867 9 C s
275 -0.651581 10 C s 188 -0.629823 7 C s
217 -0.565384 8 C s 43 -0.482332 2 C s
101 0.416697 4 C s 132 0.414525 5 C py
102 -0.324397 4 C px 126 -0.282668 5 C s
Vector 105 Occ=0.000000D+00 E=-2.072375D-02
MO Center= 2.6D-01, 7.4D-01, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.591079 10 C s 729 0.814343 26 H s
219 -0.767893 8 C py 247 0.675123 9 C px
188 -0.502185 7 C s 160 -0.499413 6 C px
46 0.476564 2 C pz 217 -0.470645 8 C s
213 0.420464 8 C s 271 0.408274 10 C s
Vector 106 Occ=0.000000D+00 E=-1.951646D-02
MO Center= 4.6D-01, -2.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.808827 4 C s 191 -0.662840 7 C pz
246 -0.605389 9 C s 217 -0.517039 8 C s
131 -0.480177 5 C px 729 -0.480116 26 H s
97 -0.471881 4 C s 190 0.471690 7 C py
102 -0.468689 4 C px 130 0.450336 5 C s
Vector 107 Occ=0.000000D+00 E=-4.003686D-03
MO Center= -1.1D-01, 6.1D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.761017 9 C s 101 1.657586 4 C s
43 1.233543 2 C s 275 1.034772 10 C s
46 -0.976322 2 C pz 102 -0.913938 4 C px
159 -0.903965 6 C s 220 -0.906429 8 C pz
104 -0.687682 4 C pz 130 -0.673979 5 C s
Vector 108 Occ=0.000000D+00 E= 1.020327D-02
MO Center= -2.0D+00, 8.2D-01, -1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.806369 4 C s 271 1.601585 10 C s
275 1.304745 10 C s 190 1.051877 7 C py
188 -0.982161 7 C s 160 -0.797303 6 C px
304 -0.798018 11 F s 43 -0.780970 2 C s
130 0.674327 5 C s 333 -0.671151 12 F s
Vector 109 Occ=0.000000D+00 E= 1.269121D-02
MO Center= 3.7D-01, -4.1D-02, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.977712 2 C s 246 -3.221023 9 C s
130 -1.799243 5 C s 188 1.550862 7 C s
132 -1.299933 5 C py 275 1.250440 10 C s
101 -1.155127 4 C s 160 -1.084522 6 C px
46 -0.980707 2 C pz 104 -0.966253 4 C pz
Vector 110 Occ=0.000000D+00 E= 1.993363D-02
MO Center= 2.9D-01, 5.0D-02, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.742858 2 C s 275 3.777952 10 C s
130 -3.305162 5 C s 104 -2.335599 4 C pz
101 -2.160103 4 C s 46 -1.969613 2 C pz
132 -1.701293 5 C py 246 -1.590949 9 C s
247 1.585972 9 C px 159 -1.571723 6 C s
Vector 111 Occ=0.000000D+00 E= 2.273459D-02
MO Center= 2.4D-01, -1.8D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.075623 4 C s 159 -8.853351 6 C s
217 6.519510 8 C s 246 5.856659 9 C s
188 -4.977687 7 C s 220 3.430271 8 C pz
191 3.265475 7 C pz 102 -2.950437 4 C px
275 -2.924635 10 C s 43 -2.891550 2 C s
Vector 112 Occ=0.000000D+00 E= 2.801107D-02
MO Center= 6.7D-01, 2.7D-01, 1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.192719 9 C s 101 3.058185 4 C s
159 -2.918305 6 C s 188 -2.747350 7 C s
275 -2.070286 10 C s 46 -1.256223 2 C pz
102 -1.237712 4 C px 189 -1.103675 7 C px
103 -0.995499 4 C py 131 -0.989208 5 C px
Vector 113 Occ=0.000000D+00 E= 3.443005D-02
MO Center= 2.0D-01, 5.6D-01, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.400920 9 C s 101 -7.267903 4 C s
275 -6.644966 10 C s 43 4.324693 2 C s
247 -3.390704 9 C px 217 2.741214 8 C s
276 -2.368106 10 C px 190 -2.082312 7 C py
102 1.999014 4 C px 220 1.796566 8 C pz
Vector 114 Occ=0.000000D+00 E= 4.265638D-02
MO Center= -3.1D-01, -1.3D-01, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.286830 5 C s 159 4.099697 6 C s
217 -3.749515 8 C s 43 -3.656117 2 C s
220 -2.308646 8 C pz 246 -2.300706 9 C s
132 2.045635 5 C py 191 -1.844692 7 C pz
46 1.537864 2 C pz 277 -1.243951 10 C py
Vector 115 Occ=0.000000D+00 E= 4.505308D-02
MO Center= -5.0D-01, -2.7D-01, -5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.863509 9 C s 217 -2.463584 8 C s
130 2.380388 5 C s 188 -2.162156 7 C s
101 -2.142314 4 C s 189 -1.603383 7 C px
102 1.576930 4 C px 159 1.529492 6 C s
218 1.284594 8 C px 132 1.194949 5 C py
Vector 116 Occ=0.000000D+00 E= 4.745660D-02
MO Center= 3.5D-01, -3.1D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.897049 9 C s 101 -2.159520 4 C s
275 -1.838068 10 C s 247 -1.325435 9 C px
188 -1.315617 7 C s 162 -1.260116 6 C pz
43 1.239891 2 C s 249 1.058645 9 C pz
220 -0.970101 8 C pz 219 -0.903406 8 C py
Vector 117 Occ=0.000000D+00 E= 5.061138D-02
MO Center= -5.3D-03, -8.2D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.327234 5 C s 275 -1.915968 10 C s
246 1.477743 9 C s 133 -1.198033 5 C pz
155 -1.134090 6 C s 190 1.131984 7 C py
161 1.101398 6 C py 45 1.045774 2 C py
104 1.040119 4 C pz 623 -1.044656 22 F s
Vector 118 Occ=0.000000D+00 E= 5.960090D-02
MO Center= -2.1D-02, -5.4D-02, 1.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.558778 9 C s 101 -4.842271 4 C s
275 -3.978633 10 C s 43 2.992620 2 C s
102 2.317046 4 C px 188 -2.055092 7 C s
191 -2.026080 7 C pz 220 1.869347 8 C pz
162 1.716210 6 C pz 46 -1.666517 2 C pz
Vector 119 Occ=0.000000D+00 E= 6.150244D-02
MO Center= 7.6D-01, -3.4D-02, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.652842 2 C s 217 -2.226212 8 C s
46 -2.015478 2 C pz 275 1.833612 10 C s
190 1.652418 7 C py 103 -1.400231 4 C py
131 -1.239401 5 C px 276 1.245042 10 C px
219 -1.156835 8 C py 189 1.149860 7 C px
Vector 120 Occ=0.000000D+00 E= 6.472632D-02
MO Center= 2.9D-01, 2.3D-01, 7.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.862219 9 C s 275 -4.343958 10 C s
188 -3.066609 7 C s 45 -2.105195 2 C py
249 1.974899 9 C pz 103 1.922361 4 C py
217 1.840361 8 C s 191 1.528762 7 C pz
159 -1.456148 6 C s 278 -1.411885 10 C pz
Vector 121 Occ=0.000000D+00 E= 6.569396D-02
MO Center= -2.6D-01, 2.6D-01, -7.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.280945 2 C s 101 -3.169234 4 C s
217 -2.931554 8 C s 191 -2.052714 7 C pz
246 1.995723 9 C s 190 1.851721 7 C py
46 -1.601341 2 C pz 160 -1.466771 6 C px
161 1.458437 6 C py 188 -1.360366 7 C s
Vector 122 Occ=0.000000D+00 E= 7.205605D-02
MO Center= 5.4D-02, 2.7D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.982427 9 C s 43 6.633028 2 C s
101 -6.117093 4 C s 275 -5.591480 10 C s
217 -5.068547 8 C s 188 -4.644641 7 C s
130 3.970485 5 C s 191 -3.126507 7 C pz
218 2.640869 8 C px 248 -2.442454 9 C py
Vector 123 Occ=0.000000D+00 E= 7.725186D-02
MO Center= 2.2D-02, 3.1D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.612937 4 C s 217 8.099172 8 C s
159 -5.682360 6 C s 43 -4.220733 2 C s
275 -3.339981 10 C s 190 -3.271906 7 C py
248 3.214254 9 C py 130 -3.065782 5 C s
246 -2.741034 9 C s 102 -2.656634 4 C px
Vector 124 Occ=0.000000D+00 E= 8.490598D-02
MO Center= 6.0D-02, 6.3D-01, 9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.558691 4 C s 43 -10.143875 2 C s
159 -5.150176 6 C s 217 5.158064 8 C s
246 -5.105296 9 C s 46 3.579694 2 C pz
249 -2.537036 9 C pz 45 2.341281 2 C py
102 -2.080410 4 C px 44 -1.702260 2 C px
Vector 125 Occ=0.000000D+00 E= 9.081335D-02
MO Center= -7.8D-02, 4.6D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506485 2 C s 130 -4.504958 5 C s
188 4.038490 7 C s 275 -3.614814 10 C s
46 -3.463788 2 C pz 246 -3.151245 9 C s
101 -3.043888 4 C s 217 2.989094 8 C s
248 2.300006 9 C py 14 -2.065667 1 O s
Vector 126 Occ=0.000000D+00 E= 9.148154D-02
MO Center= -1.8D-02, 2.6D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.788488 9 C s 43 -6.099292 2 C s
275 -3.708899 10 C s 101 3.597162 4 C s
188 -3.575280 7 C s 191 2.669463 7 C pz
104 2.538386 4 C pz 276 -2.094728 10 C px
159 -1.933500 6 C s 130 1.919281 5 C s
Vector 127 Occ=0.000000D+00 E= 9.323215D-02
MO Center= 1.1D-01, 5.2D-02, 9.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.378823 4 C s 43 6.016799 2 C s
275 3.897435 10 C s 191 3.738606 7 C pz
160 3.485948 6 C px 130 -3.236863 5 C s
103 2.950127 4 C py 133 2.559439 5 C pz
729 -2.410199 26 H s 102 1.909174 4 C px
Vector 128 Occ=0.000000D+00 E= 9.548037D-02
MO Center= -6.5D-01, 8.3D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.285788 9 C s 188 -7.883493 7 C s
275 -7.245526 10 C s 130 6.399037 5 C s
217 -3.828350 8 C s 101 -3.383840 4 C s
43 -3.118730 2 C s 249 2.953158 9 C pz
189 -2.625244 7 C px 219 -2.444535 8 C py
Vector 129 Occ=0.000000D+00 E= 1.032252D-01
MO Center= -9.2D-02, 5.6D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.585024 10 C s 130 -6.825550 5 C s
246 -6.814082 9 C s 43 5.797055 2 C s
159 -5.083679 6 C s 247 4.296354 9 C px
103 -3.993182 4 C py 191 3.643012 7 C pz
276 3.067586 10 C px 104 -2.881589 4 C pz
Vector 130 Occ=0.000000D+00 E= 1.041485D-01
MO Center= -5.9D-02, 3.9D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.748995 4 C s 188 -5.420257 7 C s
159 -4.421773 6 C s 43 -4.130873 2 C s
246 3.304742 9 C s 248 -2.987794 9 C py
275 2.701868 10 C s 249 2.647848 9 C pz
102 -2.537311 4 C px 160 -2.301013 6 C px
Vector 131 Occ=0.000000D+00 E= 1.067085D-01
MO Center= 7.9D-01, -1.5D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.455688 2 C s 101 -14.473164 4 C s
159 6.687842 6 C s 103 -4.415566 4 C py
104 -4.240013 4 C pz 102 4.014561 4 C px
188 4.010105 7 C s 46 -3.527336 2 C pz
217 -3.301892 8 C s 220 -3.167581 8 C pz
Vector 132 Occ=0.000000D+00 E= 1.071034D-01
MO Center= 3.7D-01, 5.3D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.628601 4 C s 220 -2.959766 8 C pz
102 -2.499624 4 C px 130 2.331106 5 C s
247 -2.302930 9 C px 729 -2.243000 26 H s
45 2.115492 2 C py 275 -1.987519 10 C s
14 -1.928315 1 O s 43 -1.658376 2 C s
Vector 133 Occ=0.000000D+00 E= 1.135552D-01
MO Center= -5.9D-01, 2.0D-01, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.699648 4 C s 43 -4.201279 2 C s
188 -2.529458 7 C s 161 2.410969 6 C py
249 2.180454 9 C pz 133 2.039669 5 C pz
131 -2.008047 5 C px 246 1.995061 9 C s
130 1.972217 5 C s 190 -1.846418 7 C py
Vector 134 Occ=0.000000D+00 E= 1.164887D-01
MO Center= 5.2D-01, -4.4D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.229166 4 C s 43 5.688127 2 C s
217 -5.449406 8 C s 246 -4.795743 9 C s
159 3.939474 6 C s 275 3.020617 10 C s
162 -2.885946 6 C pz 104 -2.857224 4 C pz
220 -2.855303 8 C pz 218 1.998647 8 C px
Vector 135 Occ=0.000000D+00 E= 1.167150D-01
MO Center= -2.7D-01, 1.1D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.044318 9 C s 188 -5.721679 7 C s
248 -4.956646 9 C py 159 -4.618291 6 C s
220 4.232096 8 C pz 191 3.668244 7 C pz
162 -3.036818 6 C pz 43 2.682756 2 C s
133 2.608298 5 C pz 104 -2.231271 4 C pz
Vector 136 Occ=0.000000D+00 E= 1.219892D-01
MO Center= 8.5D-02, 1.2D-01, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.440125 2 C s 101 -7.908333 4 C s
104 -4.560264 4 C pz 246 4.427489 9 C s
130 -4.277801 5 C s 191 3.682140 7 C pz
44 2.290516 2 C px 217 2.132866 8 C s
220 1.948046 8 C pz 131 1.815041 5 C px
Vector 137 Occ=0.000000D+00 E= 1.242709D-01
MO Center= 5.0D-01, -4.8D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.636029 4 C s 217 13.744625 8 C s
159 -12.169410 6 C s 130 -7.287555 5 C s
275 -6.809921 10 C s 247 -4.863231 9 C px
131 -4.758517 5 C px 248 4.292767 9 C py
161 -4.187225 6 C py 103 -4.124227 4 C py
Vector 138 Occ=0.000000D+00 E= 1.337866D-01
MO Center= -2.1D-01, 3.6D-03, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.682491 9 C s 275 -11.718972 10 C s
188 -6.728059 7 C s 131 -6.193804 5 C px
220 5.770195 8 C pz 159 -5.408635 6 C s
43 3.892915 2 C s 217 3.539188 8 C s
103 -3.510306 4 C py 161 2.872701 6 C py
Vector 139 Occ=0.000000D+00 E= 1.408257D-01
MO Center= 3.6D-01, -6.2D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 20.219935 9 C s 130 18.988305 5 C s
275 -13.570156 10 C s 43 -12.403495 2 C s
217 -10.250187 8 C s 159 8.852443 6 C s
188 -7.919451 7 C s 104 6.927921 4 C pz
247 -5.813198 9 C px 191 -5.083037 7 C pz
Vector 140 Occ=0.000000D+00 E= 1.411277D-01
MO Center= 1.9D-02, -1.7D-01, -7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -12.288224 9 C s 188 11.976869 7 C s
220 -8.226597 8 C pz 219 8.076952 8 C py
247 -7.477416 9 C px 43 5.413939 2 C s
218 4.987298 8 C px 159 4.788714 6 C s
248 4.499947 9 C py 191 -4.338735 7 C pz
Vector 141 Occ=0.000000D+00 E= 1.431591D-01
MO Center= 2.2D-01, -4.0D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.760016 4 C s 275 11.572143 10 C s
246 -9.727935 9 C s 160 -5.306639 6 C px
217 -5.141357 8 C s 133 -4.368991 5 C pz
159 -4.341595 6 C s 188 -3.986580 7 C s
131 -3.955186 5 C px 276 3.365947 10 C px
Vector 142 Occ=0.000000D+00 E= 1.478606D-01
MO Center= -4.6D-01, -9.1D-02, -4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.561074 10 C s 101 -11.383271 4 C s
217 -10.818008 8 C s 159 9.712322 6 C s
247 9.388105 9 C px 246 -7.329497 9 C s
220 7.053488 8 C pz 248 -5.465653 9 C py
276 5.477191 10 C px 191 -5.108647 7 C pz
Vector 143 Occ=0.000000D+00 E= 1.498678D-01
MO Center= 4.9D-01, -5.7D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.895580 7 C s 159 17.413971 6 C s
246 -12.660859 9 C s 101 -11.139346 4 C s
43 -10.620586 2 C s 220 -9.674209 8 C pz
275 -9.209475 10 C s 191 -8.135223 7 C pz
103 6.557433 4 C py 131 6.448198 5 C px
Vector 144 Occ=0.000000D+00 E= 1.514802D-01
MO Center= 6.4D-02, -3.5D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.081080 4 C s 159 -21.616190 6 C s
217 19.889069 8 C s 130 -12.241164 5 C s
133 -8.060881 5 C pz 131 -6.822334 5 C px
132 -6.611631 5 C py 191 6.545266 7 C pz
103 -5.003446 4 C py 190 -4.906818 7 C py
Vector 145 Occ=0.000000D+00 E= 1.599936D-01
MO Center= 5.8D-01, 2.6D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.039627 10 C s 246 -15.006067 9 C s
43 -11.623364 2 C s 217 -9.166246 8 C s
101 8.970785 4 C s 247 6.220831 9 C px
276 4.454722 10 C px 131 -4.334615 5 C px
161 3.973944 6 C py 46 3.611964 2 C pz
Vector 146 Occ=0.000000D+00 E= 1.618480D-01
MO Center= 3.6D-01, -2.7D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.553704 5 C s 188 -18.124218 7 C s
101 17.749864 4 C s 217 -17.132367 8 C s
246 15.576620 9 C s 131 -15.134282 5 C px
191 -14.885936 7 C pz 160 -14.091307 6 C px
161 13.111307 6 C py 190 9.826733 7 C py
Vector 147 Occ=0.000000D+00 E= 1.660523D-01
MO Center= -1.5D-01, -2.5D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -25.654633 9 C s 188 24.428594 7 C s
101 -12.655362 4 C s 159 11.386604 6 C s
220 -10.981036 8 C pz 219 9.715654 8 C py
43 7.888374 2 C s 130 -7.677587 5 C s
191 -5.921582 7 C pz 217 5.050412 8 C s
Vector 148 Occ=0.000000D+00 E= 1.680501D-01
MO Center= 5.0D-01, -3.0D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.274520 8 C s 43 -24.250292 2 C s
191 19.487720 7 C pz 161 -13.761898 6 C py
160 13.491534 6 C px 190 -12.794471 7 C py
275 -12.784836 10 C s 131 12.168406 5 C px
130 -11.973468 5 C s 159 -11.511499 6 C s
Vector 149 Occ=0.000000D+00 E= 1.749889D-01
MO Center= -3.3D-01, 1.0D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.291980 4 C s 43 18.578050 2 C s
275 -18.611726 10 C s 159 11.482262 6 C s
246 11.424770 9 C s 220 -9.279561 8 C pz
217 -8.752959 8 C s 247 -7.750119 9 C px
130 6.614038 5 C s 162 -6.502604 6 C pz
Vector 150 Occ=0.000000D+00 E= 1.772292D-01
MO Center= 7.6D-02, -5.0D-01, 5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.326157 2 C s 101 -14.202391 4 C s
275 12.312073 10 C s 217 -10.274836 8 C s
160 -9.514854 6 C px 220 9.381067 8 C pz
104 -7.328815 4 C pz 219 -7.237483 8 C py
132 -7.190778 5 C py 188 -7.132766 7 C s
Vector 151 Occ=0.000000D+00 E= 1.800573D-01
MO Center= 1.2D-01, 9.1D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.135870 9 C s 101 -23.495769 4 C s
275 -12.415391 10 C s 188 -10.130498 7 C s
43 9.528297 2 C s 159 6.172185 6 C s
130 5.774991 5 C s 217 -5.481341 8 C s
102 5.281123 4 C px 220 5.227508 8 C pz
Vector 152 Occ=0.000000D+00 E= 1.873259D-01
MO Center= -2.5D-01, 6.1D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.439912 9 C s 188 -12.736277 7 C s
101 8.032834 4 C s 130 7.334286 5 C s
159 -4.887525 6 C s 217 -4.703413 8 C s
220 4.194069 8 C pz 275 -3.970717 10 C s
189 -3.590213 7 C px 248 -3.473002 9 C py
Vector 153 Occ=0.000000D+00 E= 1.929921D-01
MO Center= 4.0D-02, -7.2D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 30.133721 9 C s 275 -27.740607 10 C s
43 22.731981 2 C s 217 16.581693 8 C s
101 -13.668154 4 C s 159 -11.667539 6 C s
130 -9.178573 5 C s 247 -8.787920 9 C px
276 -6.344370 10 C px 46 -5.823848 2 C pz
Vector 154 Occ=0.000000D+00 E= 1.955491D-01
MO Center= -4.7D-01, 6.8D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.677720 6 C s 101 -12.040367 4 C s
217 -10.640659 8 C s 130 7.281111 5 C s
275 5.870121 10 C s 43 -5.772873 2 C s
133 4.552466 5 C pz 103 3.893378 4 C py
189 3.643315 7 C px 162 -2.861475 6 C pz
Vector 155 Occ=0.000000D+00 E= 2.020803D-01
MO Center= 5.8D-01, 4.8D-01, 1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.361575 4 C s 43 -13.502367 2 C s
246 -12.720534 9 C s 102 -6.104950 4 C px
220 -4.532184 8 C pz 159 -4.368664 6 C s
104 4.268980 4 C pz 191 -4.060286 7 C pz
217 4.065536 8 C s 133 -3.934446 5 C pz
Vector 156 Occ=0.000000D+00 E= 2.073204D-01
MO Center= 3.7D-01, -2.5D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.361772 2 C s 217 -9.988552 8 C s
131 -6.017313 5 C px 191 -5.141292 7 C pz
161 4.202027 6 C py 188 -4.132609 7 C s
103 -4.019645 4 C py 220 -4.036247 8 C pz
160 -3.777020 6 C px 104 -3.672781 4 C pz
Vector 157 Occ=0.000000D+00 E= 2.201958D-01
MO Center= 6.1D-01, 3.3D-01, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.965769 4 C s 246 -13.520412 9 C s
159 -11.881393 6 C s 130 -8.431163 5 C s
103 -8.330651 4 C py 131 -7.844850 5 C px
217 7.680059 8 C s 43 7.263886 2 C s
160 -5.527809 6 C px 133 -5.056577 5 C pz
Vector 158 Occ=0.000000D+00 E= 2.226873D-01
MO Center= 5.0D-01, 4.0D-01, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 26.143973 9 C s 188 -17.229126 7 C s
159 -11.203132 6 C s 275 -10.853220 10 C s
220 9.129869 8 C pz 101 6.670480 4 C s
97 -5.206265 4 C s 189 -5.096775 7 C px
130 4.546760 5 C s 219 -4.340137 8 C py
Vector 159 Occ=0.000000D+00 E= 2.302563D-01
MO Center= -1.7D+00, 5.6D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.752061 9 C s 275 -14.983769 10 C s
271 8.639957 10 C s 101 -8.427505 4 C s
130 7.722041 5 C s 247 -6.649267 9 C px
43 -4.841162 2 C s 276 -4.493089 10 C px
188 -4.262357 7 C s 159 3.610395 6 C s
Vector 160 Occ=0.000000D+00 E= 2.371966D-01
MO Center= 3.8D-01, 1.8D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.089590 6 C s 275 12.095426 10 C s
101 12.001615 4 C s 188 -9.730805 7 C s
220 6.389394 8 C pz 247 5.522104 9 C px
130 -5.289871 5 C s 103 -4.803916 4 C py
219 -3.995293 8 C py 131 -3.768997 5 C px
Vector 161 Occ=0.000000D+00 E= 2.393991D-01
MO Center= -2.4D-02, 3.7D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.066642 9 C s 275 -8.000750 10 C s
217 7.349371 8 C s 191 4.969158 7 C pz
43 -3.951006 2 C s 220 3.584950 8 C pz
190 -3.536728 7 C py 159 -3.497441 6 C s
160 3.302054 6 C px 126 2.931260 5 C s
Vector 162 Occ=0.000000D+00 E= 2.416359D-01
MO Center= -3.7D-03, 5.1D-01, 1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.453350 2 C s 160 -5.791992 6 C px
246 -5.792438 9 C s 191 -5.470884 7 C pz
46 -5.263430 2 C pz 104 -5.110518 4 C pz
242 -5.004750 9 C s 132 -4.651134 5 C py
131 -4.558864 5 C px 217 -4.465587 8 C s
Vector 163 Occ=0.000000D+00 E= 2.445916D-01
MO Center= 1.6D-01, 3.5D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.574298 4 C s 43 -13.801403 2 C s
188 -11.678972 7 C s 159 -8.632894 6 C s
246 6.284445 9 C s 160 -5.234759 6 C px
46 4.576905 2 C pz 130 4.532127 5 C s
131 -3.982016 5 C px 220 3.576617 8 C pz
Vector 164 Occ=0.000000D+00 E= 2.478513D-01
MO Center= 6.9D-01, -6.0D-02, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.237915 8 C s 159 -9.357547 6 C s
43 -7.557847 2 C s 101 7.136231 4 C s
130 -7.142703 5 C s 213 -5.392844 8 C s
191 5.215568 7 C pz 220 5.117506 8 C pz
161 -3.690463 6 C py 242 3.601091 9 C s
Vector 165 Occ=0.000000D+00 E= 2.485202D-01
MO Center= -1.8D-02, 2.5D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.530701 4 C s 43 -15.465499 2 C s
246 -15.173119 9 C s 159 -8.766560 6 C s
217 7.136196 8 C s 133 -5.441362 5 C pz
131 -5.341536 5 C px 184 -4.971318 7 C s
220 -4.843947 8 C pz 160 -4.802966 6 C px
Vector 166 Occ=0.000000D+00 E= 2.588273D-01
MO Center= 2.4D-02, 3.0D-01, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.461983 4 C s 159 -8.240639 6 C s
43 -7.066197 2 C s 217 5.214518 8 C s
131 -4.980142 5 C px 45 3.712283 2 C py
160 -3.356286 6 C px 536 -3.345713 19 F s
103 -3.253366 4 C py 271 -3.242286 10 C s
Vector 167 Occ=0.000000D+00 E= 2.663579D-01
MO Center= 2.2D-01, 1.3D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.427901 9 C s 188 -9.513071 7 C s
275 -8.704533 10 C s 220 6.735190 8 C pz
43 -5.894533 2 C s 159 -4.440886 6 C s
130 4.225032 5 C s 217 4.016650 8 C s
189 -3.967274 7 C px 14 3.218440 1 O s
Vector 168 Occ=0.000000D+00 E= 2.681187D-01
MO Center= -3.5D-02, 6.5D-02, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.628121 9 C s 130 10.450924 5 C s
188 -8.116117 7 C s 275 -7.139810 10 C s
217 -6.930892 8 C s 101 -4.863414 4 C s
159 4.598910 6 C s 213 4.291782 8 C s
161 3.018072 6 C py 191 -2.855814 7 C pz
Vector 169 Occ=0.000000D+00 E= 2.737564D-01
MO Center= -7.4D-01, 2.8D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.685005 8 C s 246 -7.705808 9 C s
188 7.293499 7 C s 130 -5.817494 5 C s
162 4.925107 6 C pz 159 -3.656597 6 C s
101 3.602470 4 C s 271 -3.428737 10 C s
160 3.202840 6 C px 190 -3.201351 7 C py
Vector 170 Occ=0.000000D+00 E= 2.758308D-01
MO Center= -7.2D-02, -5.1D-01, 1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.139581 2 C s 101 -10.050261 4 C s
246 -7.689547 9 C s 159 7.260684 6 C s
217 -7.200943 8 C s 275 5.418437 10 C s
155 -5.389936 6 C s 188 4.515306 7 C s
126 4.359257 5 C s 220 -3.738741 8 C pz
Vector 171 Occ=0.000000D+00 E= 2.779106D-01
MO Center= 7.7D-01, 5.8D-02, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.242272 4 C s 159 -10.156222 6 C s
246 -8.432414 9 C s 217 5.840545 8 C s
102 -4.560069 4 C px 131 -4.563518 5 C px
104 -3.501711 4 C pz 97 3.429908 4 C s
72 -3.170688 3 O s 133 -3.070150 5 C pz
Vector 172 Occ=0.000000D+00 E= 2.800711D-01
MO Center= 2.6D-01, 1.9D-01, 8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.736669 2 C s 101 -6.046781 4 C s
191 -5.591959 7 C pz 130 -3.720889 5 C s
275 -3.730504 10 C s 97 3.350376 4 C s
102 3.089732 4 C px 103 -3.064602 4 C py
160 -3.068155 6 C px 46 -2.960662 2 C pz
Vector 173 Occ=0.000000D+00 E= 2.880292D-01
MO Center= 4.4D-01, 2.2D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -9.345717 9 C s 159 8.991639 6 C s
188 8.595321 7 C s 43 -5.077698 2 C s
97 -4.688125 4 C s 101 -4.710020 4 C s
191 -3.722468 7 C pz 103 3.195103 4 C py
219 3.194425 8 C py 155 2.985839 6 C s
Vector 174 Occ=0.000000D+00 E= 2.907385D-01
MO Center= 3.9D-02, 2.3D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.248427 4 C s 246 -11.519592 9 C s
217 8.578605 8 C s 159 -8.109642 6 C s
130 -7.400698 5 C s 131 -5.097416 5 C px
43 4.595269 2 C s 103 -4.339337 4 C py
14 -4.307422 1 O s 188 4.231795 7 C s
Vector 175 Occ=0.000000D+00 E= 2.951984D-01
MO Center= 2.1D-01, 1.5D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.219384 9 C s 188 -6.338600 7 C s
159 -5.010884 6 C s 220 4.084473 8 C pz
72 3.533875 3 O s 191 3.157762 7 C pz
45 2.813368 2 C py 43 -2.345339 2 C s
362 -2.286829 13 F s 17 -2.100264 1 O pz
Vector 176 Occ=0.000000D+00 E= 3.022498D-01
MO Center= 3.6D-01, -2.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.770423 8 C s 130 -21.960726 5 C s
246 -20.698653 9 C s 159 -16.640006 6 C s
101 14.566166 4 C s 188 13.146915 7 C s
191 7.676184 7 C pz 190 -7.637954 7 C py
219 6.439760 8 C py 161 -6.289025 6 C py
Vector 177 Occ=0.000000D+00 E= 3.048504D-01
MO Center= -3.2D-01, -2.7D-01, -4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.423548 4 C s 43 11.586683 2 C s
246 8.142688 9 C s 130 -6.009414 5 C s
220 5.591528 8 C pz 188 -5.532109 7 C s
191 5.291725 7 C pz 219 -4.080981 8 C py
97 -3.580406 4 C s 161 -3.472260 6 C py
Vector 178 Occ=0.000000D+00 E= 3.056584D-01
MO Center= -3.1D-01, 4.9D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.755009 9 C s 101 5.473953 4 C s
188 -5.084980 7 C s 275 -4.813794 10 C s
159 -4.398192 6 C s 190 4.236915 7 C py
131 -3.795713 5 C px 160 -3.236215 6 C px
103 -3.117278 4 C py 191 -3.100558 7 C pz
Vector 179 Occ=0.000000D+00 E= 3.091618D-01
MO Center= 2.6D-01, -2.9D-02, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.527363 5 C s 217 -13.508803 8 C s
101 7.478881 4 C s 188 -6.581448 7 C s
43 -6.293977 2 C s 159 5.832001 6 C s
102 -3.793958 4 C px 97 3.680688 4 C s
161 3.641626 6 C py 162 -3.577363 6 C pz
Vector 180 Occ=0.000000D+00 E= 3.124340D-01
MO Center= -5.0D-01, 1.0D+00, -1.4D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.193601 6 C s 191 -6.383732 7 C pz
130 6.317418 5 C s 188 5.119116 7 C s
242 -3.656886 9 C s 217 -3.476450 8 C s
275 -3.454358 10 C s 101 -3.350395 4 C s
184 3.271491 7 C s 155 -2.875662 6 C s
Vector 181 Occ=0.000000D+00 E= 3.166024D-01
MO Center= -1.6D-01, 9.3D-02, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.256333 7 C s 246 -5.079038 9 C s
184 4.410688 7 C s 275 -4.074150 10 C s
217 3.892846 8 C s 220 -3.049083 8 C pz
101 2.813600 4 C s 213 -2.198159 8 C s
219 2.068868 8 C py 247 -1.918681 9 C px
Vector 182 Occ=0.000000D+00 E= 3.230041D-01
MO Center= -3.3D-01, -8.7D-02, -5.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.776250 4 C s 246 8.437010 9 C s
275 -8.201474 10 C s 159 -7.839025 6 C s
188 -6.245246 7 C s 103 -4.971963 4 C py
247 -3.915955 9 C px 217 3.803355 8 C s
133 -3.646296 5 C pz 131 -3.595686 5 C px
Vector 183 Occ=0.000000D+00 E= 3.237149D-01
MO Center= -1.4D-02, 1.2D-01, 2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.525318 6 C s 246 -10.380412 9 C s
101 -9.355676 4 C s 188 9.026190 7 C s
220 -7.886266 8 C pz 217 -6.863221 8 C s
191 -5.204534 7 C pz 160 3.718766 6 C px
130 3.641681 5 C s 43 3.548913 2 C s
Vector 184 Occ=0.000000D+00 E= 3.298818D-01
MO Center= -1.8D-01, -4.5D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.296853 9 C s 188 -16.498681 7 C s
43 15.964378 2 C s 220 12.021124 8 C pz
101 -11.183072 4 C s 219 -7.760464 8 C py
217 -7.440068 8 C s 248 -4.197857 9 C py
126 -4.169076 5 C s 46 -3.763984 2 C pz
Vector 185 Occ=0.000000D+00 E= 3.321374D-01
MO Center= -2.2D-01, -2.5D-01, 3.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.024541 6 C s 101 11.975043 4 C s
191 10.133602 7 C pz 188 -7.622068 7 C s
217 6.868573 8 C s 130 -6.785764 5 C s
97 4.348238 4 C s 246 3.352228 9 C s
39 -3.226187 2 C s 161 -2.985429 6 C py
Vector 186 Occ=0.000000D+00 E= 3.348831D-01
MO Center= -5.0D-01, -2.0D-01, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.349062 9 C s 188 -8.556486 7 C s
220 7.534099 8 C pz 189 -4.128737 7 C px
159 -3.298383 6 C s 155 2.906211 6 C s
131 -2.775894 5 C px 242 -2.781372 9 C s
130 2.758078 5 C s 219 -2.712223 8 C py
Vector 187 Occ=0.000000D+00 E= 3.402758D-01
MO Center= -4.0D-01, 2.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.525513 8 C s 188 10.400625 7 C s
246 -9.604087 9 C s 101 8.613877 4 C s
43 -6.007559 2 C s 220 -5.828952 8 C pz
275 -5.815181 10 C s 219 5.772066 8 C py
249 -5.743897 9 C pz 247 -5.584410 9 C px
Vector 188 Occ=0.000000D+00 E= 3.440663D-01
MO Center= 3.8D-01, -3.8D-01, 4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.379923 9 C s 188 -8.873036 7 C s
248 -5.419950 9 C py 220 5.026511 8 C pz
155 4.936473 6 C s 191 4.179760 7 C pz
159 -4.011670 6 C s 101 -3.958418 4 C s
133 3.773894 5 C pz 39 3.613519 2 C s
Vector 189 Occ=0.000000D+00 E= 3.500311D-01
MO Center= 3.9D-01, -2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 21.375413 9 C s 275 -20.618860 10 C s
101 -16.813956 4 C s 130 10.480554 5 C s
43 10.189364 2 C s 159 9.109050 6 C s
247 -7.978765 9 C px 217 -6.479918 8 C s
131 4.558600 5 C px 191 -4.096970 7 C pz
Vector 190 Occ=0.000000D+00 E= 3.541133D-01
MO Center= 5.0D-01, -2.2D-01, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.135854 10 C s 246 -12.923343 9 C s
101 9.214470 4 C s 130 -7.254607 5 C s
159 -7.204612 6 C s 247 6.538122 9 C px
104 -4.650624 4 C pz 133 -4.087830 5 C pz
276 4.069236 10 C px 218 -3.325128 8 C px
Vector 191 Occ=0.000000D+00 E= 3.553607D-01
MO Center= 4.5D-02, -1.6D-01, -4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -22.769651 4 C s 43 22.421568 2 C s
246 9.654711 9 C s 217 -7.804601 8 C s
104 -6.560138 4 C pz 159 5.740614 6 C s
46 -4.842911 2 C pz 103 -4.114068 4 C py
14 -4.068565 1 O s 219 -3.996587 8 C py
Vector 192 Occ=0.000000D+00 E= 3.595840D-01
MO Center= 3.2D-01, -3.4D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.079935 4 C s 246 -8.959538 9 C s
131 -6.070434 5 C px 14 4.428682 1 O s
126 4.071034 5 C s 103 -4.023747 4 C py
159 -3.808678 6 C s 162 -3.790810 6 C pz
188 3.658550 7 C s 43 -3.439341 2 C s
Vector 193 Occ=0.000000D+00 E= 3.639702D-01
MO Center= -2.1D-01, 1.0D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.818368 8 C s 275 -10.015780 10 C s
191 9.885321 7 C pz 247 -7.354478 9 C px
220 -7.277155 8 C pz 248 7.028582 9 C py
159 -6.934736 6 C s 130 -5.673688 5 C s
101 5.394109 4 C s 190 -5.163964 7 C py
Vector 194 Occ=0.000000D+00 E= 3.692195D-01
MO Center= -2.8D-01, -4.4D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.577113 8 C s 130 -9.919361 5 C s
191 8.485602 7 C pz 162 6.503573 6 C pz
190 -6.379948 7 C py 159 -6.282460 6 C s
160 6.262652 6 C px 188 5.560404 7 C s
275 -4.489666 10 C s 103 -3.940424 4 C py
Vector 195 Occ=0.000000D+00 E= 3.706835D-01
MO Center= -2.0D-01, -6.7D-02, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.718370 8 C s 130 -13.683604 5 C s
43 13.451980 2 C s 191 10.037460 7 C pz
190 -8.073327 7 C py 188 7.593387 7 C s
160 7.213853 6 C px 159 -6.632167 6 C s
104 -6.519894 4 C pz 219 4.712508 8 C py
Vector 196 Occ=0.000000D+00 E= 3.735889D-01
MO Center= 4.4D-01, -8.9D-01, 8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.517419 2 C s 188 -15.302007 7 C s
217 -12.524985 8 C s 275 9.447200 10 C s
219 -8.151326 8 C py 131 -7.234879 5 C px
220 7.009112 8 C pz 246 7.013855 9 C s
104 -6.008196 4 C pz 160 -5.886004 6 C px
Vector 197 Occ=0.000000D+00 E= 3.849094D-01
MO Center= 6.1D-02, 5.3D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.548357 2 C s 159 -8.741302 6 C s
130 -7.817062 5 C s 101 7.187610 4 C s
160 -6.494351 6 C px 131 -6.266637 5 C px
132 -5.751725 5 C py 189 5.443498 7 C px
103 -5.355361 4 C py 246 -4.707825 9 C s
Vector 198 Occ=0.000000D+00 E= 3.857306D-01
MO Center= -1.8D-01, -3.6D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -15.600767 9 C s 101 14.295957 4 C s
217 8.435222 8 C s 188 8.362831 7 C s
133 -5.882550 5 C pz 220 -5.729168 8 C pz
130 -5.385622 5 C s 159 -5.307196 6 C s
131 -4.911237 5 C px 43 -4.447801 2 C s
Vector 199 Occ=0.000000D+00 E= 3.877983D-01
MO Center= -3.0D-01, 4.6D-01, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.761958 8 C py 218 6.167520 8 C px
220 -5.230274 8 C pz 247 -4.964547 9 C px
43 4.137752 2 C s 159 3.948044 6 C s
101 -3.379184 4 C s 188 3.195991 7 C s
189 -3.072302 7 C px 249 3.037996 9 C pz
Vector 200 Occ=0.000000D+00 E= 3.962132D-01
MO Center= 5.7D-01, 2.1D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.055177 9 C s 159 -9.154793 6 C s
218 -7.273658 8 C px 101 7.135490 4 C s
217 6.908745 8 C s 188 -6.318051 7 C s
133 -6.080525 5 C pz 43 4.835699 2 C s
14 -4.806148 1 O s 247 3.788348 9 C px
Vector 201 Occ=0.000000D+00 E= 3.989338D-01
MO Center= 3.5D-01, -3.2D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.301673 8 C s 246 -15.246964 9 C s
130 -13.246926 5 C s 188 12.301143 7 C s
191 11.928838 7 C pz 190 -8.576961 7 C py
219 7.124522 8 C py 160 6.790191 6 C px
275 6.243663 10 C s 161 -6.045177 6 C py
Vector 202 Occ=0.000000D+00 E= 3.999760D-01
MO Center= -9.8D-02, 3.6D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.370251 10 C s 220 8.875938 8 C pz
101 -7.738724 4 C s 188 -7.308969 7 C s
246 7.305728 9 C s 130 -6.215075 5 C s
242 -5.188407 9 C s 219 -4.807181 8 C py
652 4.815120 23 F s 159 -4.723854 6 C s
Vector 203 Occ=0.000000D+00 E= 4.046296D-01
MO Center= 4.3D-01, -3.7D-01, 5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 23.701922 9 C s 130 12.629416 5 C s
43 -12.204588 2 C s 188 -11.464139 7 C s
275 -9.025448 10 C s 217 -5.734772 8 C s
155 5.674212 6 C s 162 -4.464457 6 C pz
184 -4.197287 7 C s 14 4.063615 1 O s
Vector 204 Occ=0.000000D+00 E= 4.062392D-01
MO Center= 4.0D-01, -4.7D-01, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.183738 4 C s 246 -7.423986 9 C s
191 -6.689242 7 C pz 97 6.385752 4 C s
220 -5.013762 8 C pz 190 4.027776 7 C py
594 4.024871 21 F s 133 -3.803617 5 C pz
217 -3.650867 8 C s 189 -3.509557 7 C px
Vector 205 Occ=0.000000D+00 E= 4.105022D-01
MO Center= 1.2D-01, -5.2D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.813939 2 C s 275 -16.184402 10 C s
101 -12.792840 4 C s 131 -12.063162 5 C px
246 11.730662 9 C s 161 11.045507 6 C py
191 -10.658341 7 C pz 104 -9.381282 4 C pz
103 -8.476840 4 C py 160 -7.980486 6 C px
Vector 206 Occ=0.000000D+00 E= 4.187407D-01
MO Center= -6.6D-01, 1.8D-01, -6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -23.902225 10 C s 246 22.347191 9 C s
101 -17.170797 4 C s 159 7.626172 6 C s
130 6.275088 5 C s 276 -6.055413 10 C px
247 -5.807857 9 C px 102 4.036810 4 C px
333 3.694344 12 F s 191 3.205027 7 C pz
Vector 207 Occ=0.000000D+00 E= 4.211713D-01
MO Center= -2.9D-02, -2.4D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.755916 8 C s 246 13.979703 9 C s
275 -12.676991 10 C s 191 10.294189 7 C pz
160 10.212224 6 C px 161 -9.478874 6 C py
131 8.971611 5 C px 190 -8.732487 7 C py
43 -8.194800 2 C s 132 6.590017 5 C py
Vector 208 Occ=0.000000D+00 E= 4.236669D-01
MO Center= -2.9D-01, 2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.978380 8 C s 191 18.558862 7 C pz
43 -16.464909 2 C s 130 -13.699923 5 C s
190 -11.575714 7 C py 159 -11.315121 6 C s
101 9.073520 4 C s 160 7.187696 6 C px
161 -6.478603 6 C py 14 5.781560 1 O s
Vector 209 Occ=0.000000D+00 E= 4.290953D-01
MO Center= 5.4D-01, -4.2D-02, 8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.086978 4 C s 43 18.821741 2 C s
246 17.817369 9 C s 275 -16.351752 10 C s
217 -12.938267 8 C s 159 10.424553 6 C s
130 9.666606 5 C s 247 -5.911877 9 C px
191 -5.736251 7 C pz 14 -5.346753 1 O s
Vector 210 Occ=0.000000D+00 E= 4.332783D-01
MO Center= -4.3D-01, -3.9D-03, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.864453 7 C s 246 -18.243798 9 C s
159 15.886698 6 C s 101 -14.045555 4 C s
220 -11.150582 8 C pz 160 9.015851 6 C px
219 8.037706 8 C py 131 6.772196 5 C px
126 -4.707803 5 C s 132 4.540480 5 C py
Vector 211 Occ=0.000000D+00 E= 4.395113D-01
MO Center= -8.3D-03, -1.9D-01, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.237003 4 C s 159 -15.932220 6 C s
217 15.230383 8 C s 246 -14.373586 9 C s
130 -9.725517 5 C s 133 -6.728456 5 C pz
162 6.604642 6 C pz 190 -6.435084 7 C py
131 -5.398151 5 C px 103 -4.812220 4 C py
Vector 212 Occ=0.000000D+00 E= 4.420146D-01
MO Center= 2.1D-01, 1.7D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.657075 4 C s 159 -17.824432 6 C s
246 14.960505 9 C s 275 -12.322639 10 C s
188 -11.805810 7 C s 217 10.415815 8 C s
220 7.715259 8 C pz 155 7.370916 6 C s
213 -6.283959 8 C s 126 -5.722024 5 C s
Vector 213 Occ=0.000000D+00 E= 4.489879D-01
MO Center= -1.6D-01, 3.0D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.417109 4 C s 159 -27.951744 6 C s
217 19.291769 8 C s 191 15.782716 7 C pz
188 -14.081238 7 C s 43 -10.164803 2 C s
130 -9.796065 5 C s 220 8.268513 8 C pz
275 7.609088 10 C s 246 6.904164 9 C s
Vector 214 Occ=0.000000D+00 E= 4.520505D-01
MO Center= -1.7D-01, 2.3D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.978688 2 C s 101 -12.343043 4 C s
220 -7.717260 8 C pz 275 -6.926966 10 C s
219 5.108628 8 C py 188 4.671051 7 C s
159 4.375312 6 C s 449 4.076979 16 F s
246 -3.879647 9 C s 46 -3.670877 2 C pz
Vector 215 Occ=0.000000D+00 E= 4.587569D-01
MO Center= -2.6D-02, -2.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 34.634871 9 C s 101 23.559846 4 C s
159 -23.592210 6 C s 275 -22.961844 10 C s
188 -21.340637 7 C s 217 13.683823 8 C s
189 -10.223789 7 C px 213 -7.140474 8 C s
184 6.198502 7 C s 220 6.175865 8 C pz
Vector 216 Occ=0.000000D+00 E= 4.633563D-01
MO Center= 5.4D-01, -2.0D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.544235 8 C s 159 -20.032776 6 C s
130 -19.913226 5 C s 191 17.529339 7 C pz
275 -12.168825 10 C s 101 10.724563 4 C s
161 -10.305661 6 C py 190 -9.733382 7 C py
131 8.272036 5 C px 43 -7.399711 2 C s
Vector 217 Occ=0.000000D+00 E= 4.699247D-01
MO Center= 1.9D-01, 2.3D-01, -9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 54.017614 9 C s 188 -24.962818 7 C s
101 -22.439364 4 C s 130 18.073708 5 C s
220 16.598466 8 C pz 217 -11.097594 8 C s
275 -11.046833 10 C s 248 -8.610366 9 C py
219 -7.645896 8 C py 159 7.369641 6 C s
Vector 218 Occ=0.000000D+00 E= 4.772530D-01
MO Center= 1.3D-02, -3.3D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -13.698833 8 C s 43 13.415180 2 C s
275 12.745457 10 C s 188 -9.202795 7 C s
155 7.961317 6 C s 39 6.798933 2 C s
219 -6.323131 8 C py 242 5.460191 9 C s
247 5.461115 9 C px 271 -4.931287 10 C s
Vector 219 Occ=0.000000D+00 E= 4.859292D-01
MO Center= 3.7D-01, -2.0D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -22.430224 8 C s 188 -21.921585 7 C s
130 20.786520 5 C s 246 19.417090 9 C s
155 -9.257991 6 C s 101 7.529069 4 C s
275 -7.082046 10 C s 189 -6.839504 7 C px
449 5.915646 16 F s 242 -5.732570 9 C s
Vector 220 Occ=0.000000D+00 E= 4.896926D-01
MO Center= -2.2D-01, -4.3D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 51.748346 9 C s 275 -29.584436 10 C s
188 -18.616707 7 C s 217 17.916838 8 C s
159 -16.104622 6 C s 220 14.390973 8 C pz
242 -10.908374 9 C s 247 -9.368786 9 C px
184 8.185176 7 C s 191 8.082150 7 C pz
Vector 221 Occ=0.000000D+00 E= 5.038830D-01
MO Center= -9.4D-02, 1.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.345892 4 C s 159 -16.702149 6 C s
43 -13.366742 2 C s 246 -11.805699 9 C s
160 -11.060357 6 C px 191 -9.192200 7 C pz
190 8.709735 7 C py 131 -7.908240 5 C px
213 7.278543 8 C s 102 -7.117468 4 C px
Vector 222 Occ=0.000000D+00 E= 5.085758D-01
MO Center= 1.9D-01, -2.0D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.977953 9 C s 130 20.701904 5 C s
188 -17.866978 7 C s 101 15.314623 4 C s
43 -14.694589 2 C s 217 -11.561867 8 C s
271 -8.243689 10 C s 242 8.074026 9 C s
39 -6.991562 2 C s 126 -6.998745 5 C s
Vector 223 Occ=0.000000D+00 E= 5.109363D-01
MO Center= 4.4D-01, -3.0D-01, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.929478 4 C s 159 -16.730068 6 C s
217 14.328504 8 C s 126 12.704307 5 C s
97 -8.771543 4 C s 130 -7.101092 5 C s
43 -6.118510 2 C s 160 -5.425437 6 C px
213 5.183822 8 C s 133 -3.901186 5 C pz
Vector 224 Occ=0.000000D+00 E= 5.179593D-01
MO Center= -2.8D-01, -1.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -24.562331 9 C s 188 23.081354 7 C s
159 10.598318 6 C s 220 -9.847825 8 C pz
219 7.795897 8 C py 189 7.440703 7 C px
217 7.455816 8 C s 130 -6.930253 5 C s
536 -6.731715 19 F s 101 -5.472642 4 C s
Vector 225 Occ=0.000000D+00 E= 5.284852D-01
MO Center= 7.0D-01, -1.5D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.919807 9 C s 275 -8.526694 10 C s
217 8.361893 8 C s 159 -7.066970 6 C s
184 -7.029234 7 C s 39 -5.730088 2 C s
220 5.449083 8 C pz 213 4.997991 8 C s
155 -4.192563 6 C s 43 4.080637 2 C s
Vector 226 Occ=0.000000D+00 E= 5.326891D-01
MO Center= -1.5D-01, -1.3D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.644089 4 C s 43 -11.059345 2 C s
246 -10.661007 9 C s 130 9.593237 5 C s
155 -8.885234 6 C s 220 -6.343315 8 C pz
275 5.400773 10 C s 184 5.317705 7 C s
102 -5.275780 4 C px 213 5.183449 8 C s
Vector 227 Occ=0.000000D+00 E= 5.451783D-01
MO Center= -6.8D-02, -1.7D-01, 9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.353043 6 C s 130 18.625534 5 C s
101 -18.329819 4 C s 188 16.708854 7 C s
217 -15.672811 8 C s 155 -12.606654 6 C s
184 -8.841216 7 C s 191 -8.879893 7 C pz
39 8.771434 2 C s 220 -7.780413 8 C pz
Vector 228 Occ=0.000000D+00 E= 5.546699D-01
MO Center= 4.1D-01, 4.4D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.940011 4 C s 246 -13.707987 9 C s
159 -12.329764 6 C s 217 9.952654 8 C s
184 -9.355276 7 C s 43 -9.115947 2 C s
213 8.935652 8 C s 242 -8.172997 9 C s
97 6.320356 4 C s 102 -5.686011 4 C px
Vector 229 Occ=0.000000D+00 E= 5.615590D-01
MO Center= 1.1D-01, -2.9D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.491172 8 C s 246 20.963641 9 C s
130 -18.894696 5 C s 43 15.663962 2 C s
159 -14.985199 6 C s 275 -14.254014 10 C s
101 -13.091541 4 C s 126 11.132293 5 C s
97 9.371381 4 C s 191 9.258865 7 C pz
Vector 230 Occ=0.000000D+00 E= 5.718625D-01
MO Center= 5.8D-01, -3.1D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.561074 2 C s 101 -7.970997 4 C s
39 -7.770694 2 C s 126 6.112392 5 C s
130 -5.879643 5 C s 184 -5.683304 7 C s
242 -5.067162 9 C s 155 5.011545 6 C s
213 3.730743 8 C s 159 -3.529901 6 C s
Vector 231 Occ=0.000000D+00 E= 5.849700D-01
MO Center= 4.1D-01, -2.0D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.422379 9 C s 43 13.954615 2 C s
101 -12.912957 4 C s 188 -12.294912 7 C s
217 -6.131059 8 C s 155 -5.555390 6 C s
39 5.399902 2 C s 97 4.595125 4 C s
275 -4.423612 10 C s 72 -4.259647 3 O s
Vector 232 Occ=0.000000D+00 E= 5.878960D-01
MO Center= -2.2D-01, 7.4D-02, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.659340 9 C s 275 -13.415703 10 C s
97 -10.250037 4 C s 130 9.399732 5 C s
188 -9.122650 7 C s 213 -8.050944 8 C s
184 7.617375 7 C s 155 -7.339761 6 C s
242 -6.705572 9 C s 126 6.115078 5 C s
Vector 233 Occ=0.000000D+00 E= 5.911462D-01
MO Center= -3.5D-01, 4.3D-01, -6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.127513 2 C s 213 7.894660 8 C s
130 -7.782159 5 C s 242 7.743694 9 C s
184 7.418538 7 C s 159 -7.336086 6 C s
217 5.436908 8 C s 272 -4.393785 10 C px
245 -4.110438 9 C pz 271 4.070636 10 C s
Vector 234 Occ=0.000000D+00 E= 6.039838D-01
MO Center= -2.1D-01, 3.1D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.872869 4 C s 159 -12.516276 6 C s
213 -9.155918 8 C s 271 -8.058973 10 C s
126 7.716978 5 C s 242 7.016471 9 C s
39 6.194772 2 C s 188 -5.777357 7 C s
130 -4.817983 5 C s 217 4.529074 8 C s
Vector 235 Occ=0.000000D+00 E= 6.110211D-01
MO Center= -1.1D-01, 2.4D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.097763 2 C s 275 9.498631 10 C s
246 -7.253508 9 C s 217 -7.009535 8 C s
39 5.783596 2 C s 160 -5.282322 6 C px
101 5.254527 4 C s 72 -5.076461 3 O s
188 -5.076488 7 C s 131 -4.673372 5 C px
Vector 236 Occ=0.000000D+00 E= 6.190107D-01
MO Center= -3.9D-01, 1.3D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.036738 7 C s 271 -10.118471 10 C s
242 -9.374530 9 C s 97 8.720892 4 C s
246 -8.401659 9 C s 159 8.128631 6 C s
130 7.778977 5 C s 213 6.736126 8 C s
188 6.038611 7 C s 217 -5.986613 8 C s
Vector 237 Occ=0.000000D+00 E= 6.224036D-01
MO Center= -6.0D-01, 6.2D-01, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.372903 9 C s 155 7.328793 6 C s
220 -7.065802 8 C pz 246 -6.646299 9 C s
304 4.857240 11 F s 14 -3.971829 1 O s
333 -3.856402 12 F s 238 -3.533625 9 C s
213 -3.425279 8 C s 248 3.320347 9 C py
Vector 238 Occ=0.000000D+00 E= 6.265059D-01
MO Center= 4.0D-01, -8.0D-02, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.375067 5 C s 246 -15.509834 9 C s
97 -10.608095 4 C s 275 8.895418 10 C s
217 -8.593312 8 C s 43 -8.335487 2 C s
14 7.830570 1 O s 155 -7.098283 6 C s
184 6.646553 7 C s 39 -6.392425 2 C s
Vector 239 Occ=0.000000D+00 E= 6.308337D-01
MO Center= -3.5D-01, -5.8D-02, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.923610 10 C s 155 -12.592169 6 C s
184 9.629035 7 C s 39 -6.449224 2 C s
43 -5.811102 2 C s 101 5.582657 4 C s
267 -4.269797 10 C s 333 -4.286037 12 F s
565 3.332572 20 F s 151 3.243996 6 C s
Vector 240 Occ=0.000000D+00 E= 6.353429D-01
MO Center= -1.6D-01, 4.9D-01, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.947945 9 C s 271 14.416526 10 C s
217 10.324463 8 C s 39 9.255063 2 C s
159 -8.832226 6 C s 275 -7.472300 10 C s
188 -6.671209 7 C s 220 5.662235 8 C pz
191 5.362702 7 C pz 155 -4.527716 6 C s
Vector 241 Occ=0.000000D+00 E= 6.424237D-01
MO Center= 7.2D-01, 2.2D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.128328 10 C s 217 -8.818064 8 C s
246 -8.779030 9 C s 242 -8.497991 9 C s
126 7.525286 5 C s 97 -6.645757 4 C s
101 6.664664 4 C s 184 -6.291163 7 C s
14 -5.472535 1 O s 391 4.739783 14 F s
Vector 242 Occ=0.000000D+00 E= 6.516227D-01
MO Center= -5.5D-01, 2.2D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -25.592378 9 C s 213 25.350979 8 C s
101 -7.909312 4 C s 209 -6.438260 8 C s
271 6.376028 10 C s 478 -6.260440 17 F s
188 6.145081 7 C s 275 -6.163438 10 C s
238 5.922922 9 C s 159 5.826301 6 C s
Vector 243 Occ=0.000000D+00 E= 6.572028D-01
MO Center= -3.2D-01, 4.3D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.557047 10 C s 130 16.477896 5 C s
217 -14.435676 8 C s 159 14.196162 6 C s
246 13.070904 9 C s 101 -10.103287 4 C s
242 -9.611014 9 C s 126 6.243908 5 C s
188 -6.085006 7 C s 39 -5.804278 2 C s
Vector 244 Occ=0.000000D+00 E= 6.623926D-01
MO Center= 3.2D-01, 4.3D-02, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.676514 10 C s 126 -12.784661 5 C s
246 12.190308 9 C s 130 -8.101644 5 C s
217 8.135060 8 C s 101 -7.795921 4 C s
191 6.820596 7 C pz 242 -6.774187 9 C s
159 -6.687464 6 C s 213 -6.627769 8 C s
Vector 245 Occ=0.000000D+00 E= 6.680630D-01
MO Center= 8.6D-01, 1.4D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.829409 8 C s 159 -11.124253 6 C s
246 10.714664 9 C s 130 -10.442644 5 C s
242 9.356433 9 C s 275 -9.153307 10 C s
213 8.699914 8 C s 155 8.415962 6 C s
97 -8.336353 4 C s 191 6.563090 7 C pz
Vector 246 Occ=0.000000D+00 E= 6.782030D-01
MO Center= 6.6D-01, -5.5D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.329138 4 C s 126 -17.224652 5 C s
155 17.155219 6 C s 130 15.268040 5 C s
217 -12.066356 8 C s 242 -11.390494 9 C s
246 11.343219 9 C s 213 9.788622 8 C s
271 9.537589 10 C s 188 -9.249892 7 C s
Vector 247 Occ=0.000000D+00 E= 6.889458D-01
MO Center= -1.3D-01, -2.3D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.613877 6 C s 130 13.052978 5 C s
126 11.638216 5 C s 217 -11.575797 8 C s
242 10.562238 9 C s 101 -9.011251 4 C s
184 8.522911 7 C s 565 -6.152325 20 F s
155 -5.781608 6 C s 246 5.154164 9 C s
Vector 248 Occ=0.000000D+00 E= 6.998571D-01
MO Center= 2.1D-01, -6.4D-01, 8.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.475530 4 C s 43 12.926849 2 C s
155 11.040601 6 C s 246 9.895950 9 C s
184 -9.405163 7 C s 126 -9.062604 5 C s
652 7.604636 23 F s 623 7.530496 22 F s
39 6.421258 2 C s 536 6.410242 19 F s
Vector 249 Occ=0.000000D+00 E= 7.019841D-01
MO Center= 2.1D-01, 3.3D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.712929 6 C s 97 11.210309 4 C s
246 9.310373 9 C s 126 7.917310 5 C s
43 6.416861 2 C s 188 -5.821569 7 C s
594 5.665169 21 F s 275 -5.557258 10 C s
213 4.758834 8 C s 271 -4.282298 10 C s
Vector 250 Occ=0.000000D+00 E= 7.153138D-01
MO Center= 3.8D-01, -2.0D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.055914 7 C s 126 15.354408 5 C s
271 14.642333 10 C s 213 14.274511 8 C s
155 12.088343 6 C s 242 -12.049700 9 C s
97 -11.268980 4 C s 43 -10.768076 2 C s
101 9.964349 4 C s 449 -7.288746 16 F s
Vector 251 Occ=0.000000D+00 E= 7.214190D-01
MO Center= -4.8D-01, 4.0D-01, -9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.830644 9 C s 188 -8.691239 7 C s
126 -8.251820 5 C s 184 8.163110 7 C s
242 -8.192475 9 C s 623 6.316417 22 F s
273 -5.895858 10 C py 304 -5.250785 11 F s
275 -4.917976 10 C s 220 4.687352 8 C pz
Vector 252 Occ=0.000000D+00 E= 7.272791D-01
MO Center= 2.4D-01, 3.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.020415 6 C s 126 -14.655277 5 C s
184 -13.674667 7 C s 213 -13.164926 8 C s
271 10.785141 10 C s 97 7.664494 4 C s
710 -6.112064 25 F s 101 6.053138 4 C s
536 5.613891 19 F s 275 5.222142 10 C s
Vector 253 Occ=0.000000D+00 E= 7.362993D-01
MO Center= 1.6D-01, 6.5D-03, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.901651 4 C s 188 -8.922974 7 C s
43 7.974193 2 C s 213 -7.550720 8 C s
246 7.482306 9 C s 159 -7.226075 6 C s
155 -7.067256 6 C s 130 -5.867365 5 C s
478 5.516628 17 F s 271 5.163140 10 C s
Vector 254 Occ=0.000000D+00 E= 7.475901D-01
MO Center= 4.3D-02, -1.3D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.980905 4 C s 155 -17.601107 6 C s
39 -15.056401 2 C s 101 10.539411 4 C s
594 7.883313 21 F s 43 -7.677904 2 C s
213 7.321391 8 C s 159 -6.798834 6 C s
188 -6.765323 7 C s 93 -5.313472 4 C s
Vector 255 Occ=0.000000D+00 E= 7.615196D-01
MO Center= -1.0D-01, -8.8D-03, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.734573 8 C s 101 -17.681305 4 C s
246 13.001730 9 C s 155 -10.648456 6 C s
242 9.736785 9 C s 271 -9.227893 10 C s
43 8.283346 2 C s 39 7.355154 2 C s
97 -6.983764 4 C s 565 6.204969 20 F s
Vector 256 Occ=0.000000D+00 E= 7.807504D-01
MO Center= 1.8D-01, -1.9D-01, 9.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 26.043981 7 C s 97 10.171354 4 C s
246 -9.613149 9 C s 159 8.409677 6 C s
242 -8.203620 9 C s 188 7.968783 7 C s
220 -6.946082 8 C pz 126 -6.707118 5 C s
43 -6.441169 2 C s 180 -6.356131 7 C s
Vector 257 Occ=0.000000D+00 E= 7.864733D-01
MO Center= 7.7D-01, -6.6D-02, 1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.752345 4 C s 188 -13.706656 7 C s
97 13.497748 4 C s 159 -12.964798 6 C s
126 -11.187458 5 C s 184 -9.365697 7 C s
213 7.645985 8 C s 271 -6.611404 10 C s
41 -6.250379 2 C py 99 6.019244 4 C py
Vector 258 Occ=0.000000D+00 E= 7.936455D-01
MO Center= -8.1D-02, 9.7D-02, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -18.966518 7 C s 271 -18.499481 10 C s
101 18.195346 4 C s 213 15.502922 8 C s
43 -13.945241 2 C s 242 12.292633 9 C s
130 9.108522 5 C s 246 -6.838971 9 C s
216 5.616017 8 C pz 187 5.059909 7 C pz
Vector 259 Occ=0.000000D+00 E= 7.980359D-01
MO Center= 6.8D-01, 1.1D-01, 1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.908720 5 C s 184 -12.766564 7 C s
213 -9.285149 8 C s 155 -8.504057 6 C s
43 7.076807 2 C s 191 -6.096316 7 C pz
101 -5.981078 4 C s 156 -5.658589 6 C px
710 5.228571 25 F s 681 -5.192880 24 F s
Vector 260 Occ=0.000000D+00 E= 8.136242D-01
MO Center= -1.9D-01, -1.2D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.697967 8 C s 126 17.527755 5 C s
184 -15.272475 7 C s 97 -14.584047 4 C s
101 -11.420141 4 C s 271 6.575124 10 C s
242 -6.077064 9 C s 187 5.941859 7 C pz
594 -5.357755 21 F s 39 5.306118 2 C s
Vector 261 Occ=0.000000D+00 E= 8.232423D-01
MO Center= -3.5D-01, 5.4D-02, -5.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.463920 6 C s 242 -18.299803 9 C s
213 9.506733 8 C s 126 -9.118016 5 C s
186 6.464924 7 C py 188 -5.814791 7 C s
184 -5.559221 7 C s 158 -4.838195 6 C pz
215 4.734784 8 C py 151 -4.695354 6 C s
Vector 262 Occ=0.000000D+00 E= 8.517617D-01
MO Center= 7.2D-02, 2.7D-01, 6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.150328 8 C s 130 -11.833849 5 C s
213 9.298450 8 C s 242 -7.457932 9 C s
188 7.096958 7 C s 97 -6.687801 4 C s
536 -6.164215 19 F s 191 5.918520 7 C pz
681 5.860904 24 F s 159 -5.538006 6 C s
Vector 263 Occ=0.000000D+00 E= 8.759033D-01
MO Center= 6.8D-01, -1.3D-01, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.372620 5 C s 97 -10.892568 4 C s
184 -7.339502 7 C s 101 6.556311 4 C s
213 6.289407 8 C s 43 -6.064577 2 C s
155 -5.075057 6 C s 122 -4.711778 5 C s
100 4.438859 4 C pz 565 4.245727 20 F s
Vector 264 Occ=0.000000D+00 E= 8.904332D-01
MO Center= 7.4D-01, 1.9D-02, 1.7D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.267352 4 C s 246 11.951095 9 C s
155 -11.641831 6 C s 184 7.572541 7 C s
159 -7.223778 6 C s 127 -6.590207 5 C px
188 -6.252589 7 C s 220 5.915953 8 C pz
126 -5.844385 5 C s 623 5.844945 22 F s
Vector 265 Occ=0.000000D+00 E= 9.029263D-01
MO Center= -1.7D-01, 3.7D-01, 2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.501665 8 C s 97 6.017918 4 C s
101 5.286569 4 C s 130 4.108000 5 C s
681 -3.931363 24 F s 214 -3.870605 8 C px
191 -3.705349 7 C pz 217 -3.451884 8 C s
271 -3.457512 10 C s 157 -3.160468 6 C py
Vector 266 Occ=0.000000D+00 E= 9.313486D-01
MO Center= -1.2D-01, 3.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.701465 4 C s 213 7.089400 8 C s
126 6.981262 5 C s 184 -5.868924 7 C s
43 -5.334351 2 C s 215 5.056342 8 C py
159 -4.909219 6 C s 216 4.521130 8 C pz
245 -4.441626 9 C pz 185 -4.288871 7 C px
Vector 267 Occ=0.000000D+00 E= 9.361818D-01
MO Center= 3.7D-01, 3.8D-02, 9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.334781 5 C s 155 -4.030998 6 C s
99 3.757630 4 C py 39 -3.475567 2 C s
184 3.484430 7 C s 623 3.002689 22 F s
101 -2.182999 4 C s 710 2.130116 25 F s
185 2.084087 7 C px 213 2.090280 8 C s
Vector 268 Occ=0.000000D+00 E= 9.428160D-01
MO Center= 2.2D-01, 1.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.666525 7 C s 101 -5.881560 4 C s
43 5.520590 2 C s 245 -4.925168 9 C pz
246 4.211714 9 C s 68 4.139404 3 O s
14 -3.565751 1 O s 188 -3.573901 7 C s
594 3.475774 21 F s 214 3.391173 8 C px
Vector 269 Occ=0.000000D+00 E= 9.614312D-01
MO Center= -1.0D-02, 1.6D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.922409 9 C s 275 -6.418780 10 C s
126 5.205724 5 C s 97 -4.803138 4 C s
184 4.385555 7 C s 186 4.256773 7 C py
213 4.189779 8 C s 130 3.445938 5 C s
128 3.164457 5 C py 43 -2.985687 2 C s
Vector 270 Occ=0.000000D+00 E= 9.737205D-01
MO Center= 5.3D-01, 4.6D-01, 2.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.326077 9 C s 14 5.773326 1 O s
43 -5.495831 2 C s 39 -5.447680 2 C s
72 4.292857 3 O s 184 -3.631428 7 C s
220 3.469538 8 C pz 155 -2.858726 6 C s
127 -2.837520 5 C px 188 -2.725647 7 C s
Vector 271 Occ=0.000000D+00 E= 9.787675D-01
MO Center= 1.9D-01, 3.0D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.218799 6 C s 188 5.843026 7 C s
101 -4.898392 4 C s 39 4.849684 2 C s
213 -4.823736 8 C s 246 -4.815480 9 C s
126 4.296527 5 C s 14 -4.042735 1 O s
97 -3.993134 4 C s 244 4.012007 9 C py
Vector 272 Occ=0.000000D+00 E= 9.895140D-01
MO Center= -2.6D-01, 2.0D-01, -5.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.248396 4 C s 214 -5.883634 8 C px
185 5.170164 7 C px 449 4.951608 16 F s
159 -4.178562 6 C s 507 3.973500 18 F s
217 3.814102 8 C s 97 3.541917 4 C s
43 -3.346179 2 C s 126 -3.084173 5 C s
Vector 273 Occ=0.000000D+00 E= 1.004962D+00
MO Center= 2.3D-01, 2.6D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.621770 8 C s 213 5.683386 8 C s
130 -5.213241 5 C s 43 -4.314200 2 C s
129 -4.289280 5 C pz 14 4.151367 1 O s
191 4.161297 7 C pz 159 -3.613313 6 C s
39 -3.594801 2 C s 652 3.286643 23 F s
Vector 274 Occ=0.000000D+00 E= 1.023271D+00
MO Center= 3.1D-01, -2.0D-01, 2.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.548884 9 C s 43 5.691669 2 C s
97 -5.660623 4 C s 184 -5.236274 7 C s
39 4.295588 2 C s 101 -4.289562 4 C s
275 -4.289322 10 C s 187 4.098722 7 C pz
213 3.900830 8 C s 72 -3.457297 3 O s
Vector 275 Occ=0.000000D+00 E= 1.035202D+00
MO Center= -1.8D-01, 2.6D-01, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.522058 2 C s 155 7.969051 6 C s
126 -7.464096 5 C s 246 6.920839 9 C s
188 -6.621055 7 C s 159 -6.365015 6 C s
130 -5.232676 5 C s 14 -5.163587 1 O s
39 4.166932 2 C s 184 -3.906483 7 C s
Vector 276 Occ=0.000000D+00 E= 1.038798D+00
MO Center= 5.9D-01, 2.2D-01, 2.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.229578 7 C s 155 -8.956222 6 C s
246 -5.249724 9 C s 14 -4.664454 1 O s
72 4.583024 3 O s 188 4.445521 7 C s
39 3.730959 2 C s 157 -3.424042 6 C py
130 -3.223576 5 C s 186 -2.927073 7 C py
Vector 277 Occ=0.000000D+00 E= 1.040788D+00
MO Center= -1.1D-01, 2.9D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.030703 8 C s 217 6.510851 8 C s
184 -5.528554 7 C s 97 -4.918288 4 C s
155 4.770967 6 C s 130 -4.065971 5 C s
126 3.967128 5 C s 159 -3.899260 6 C s
101 3.674783 4 C s 10 3.562674 1 O s
Vector 278 Occ=0.000000D+00 E= 1.054565D+00
MO Center= 3.0D-01, 5.7D-02, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.399281 4 C s 39 -8.254068 2 C s
101 8.243311 4 C s 43 -6.421877 2 C s
184 4.932955 7 C s 185 4.097409 7 C px
98 -4.004275 4 C px 157 -3.915682 6 C py
129 -3.767263 5 C pz 42 3.559244 2 C pz
Vector 279 Occ=0.000000D+00 E= 1.064923D+00
MO Center= 1.0D+00, -2.9D-01, 3.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.944346 2 C s 39 10.572785 2 C s
130 -8.473967 5 C s 184 7.314139 7 C s
72 -6.461089 3 O s 246 -5.052203 9 C s
104 -4.928536 4 C pz 159 -3.896263 6 C s
155 -3.876767 6 C s 97 -3.745905 4 C s
Vector 280 Occ=0.000000D+00 E= 1.078107D+00
MO Center= -2.8D-02, 2.0D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.788181 8 C s 246 -9.032187 9 C s
43 -8.093789 2 C s 188 7.841988 7 C s
242 -6.641512 9 C s 14 6.086444 1 O s
155 5.115963 6 C s 39 4.827638 2 C s
217 4.480978 8 C s 10 -4.214756 1 O s
Vector 281 Occ=0.000000D+00 E= 1.080793D+00
MO Center= 5.0D-01, 1.4D-01, 8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.928127 2 C s 159 -9.232338 6 C s
97 -8.897553 4 C s 188 -7.718947 7 C s
126 7.269758 5 C s 14 -5.988397 1 O s
101 5.689238 4 C s 184 -5.063453 7 C s
39 4.756089 2 C s 213 4.474126 8 C s
Vector 282 Occ=0.000000D+00 E= 1.083650D+00
MO Center= 7.3D-01, 5.4D-01, 3.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.246546 4 C s 101 8.981521 4 C s
39 -6.446485 2 C s 126 -6.058795 5 C s
10 4.061444 1 O s 42 3.780054 2 C pz
155 3.750153 6 C s 188 -3.690686 7 C s
68 -3.159260 3 O s 159 -3.019599 6 C s
Vector 283 Occ=0.000000D+00 E= 1.094274D+00
MO Center= 6.6D-02, 2.2D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.835541 4 C s 126 -6.594706 5 C s
43 -5.745684 2 C s 101 5.678883 4 C s
217 4.687379 8 C s 10 -4.417433 1 O s
68 -3.364914 3 O s 214 -3.316832 8 C px
156 2.661638 6 C px 213 -2.419394 8 C s
Vector 284 Occ=0.000000D+00 E= 1.099581D+00
MO Center= -2.5D-01, 1.1D-01, -7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.604430 8 C s 126 7.832369 5 C s
184 -7.592611 7 C s 242 -6.477021 9 C s
536 3.916302 19 F s 274 3.794622 10 C pz
97 -3.309017 4 C s 271 3.257738 10 C s
101 3.193139 4 C s 128 3.163823 5 C py
Vector 285 Occ=0.000000D+00 E= 1.115876D+00
MO Center= 5.4D-01, 3.8D-01, 2.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.325099 2 C s 68 -6.226693 3 O s
188 -4.162109 7 C s 184 -4.081309 7 C s
246 3.712313 9 C s 42 3.263543 2 C pz
101 2.790480 4 C s 155 2.763198 6 C s
72 -2.747090 3 O s 130 2.518248 5 C s
Vector 286 Occ=0.000000D+00 E= 1.125851D+00
MO Center= 2.8D-01, 4.4D-02, 7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.979100 2 C s 130 5.795171 5 C s
159 5.578235 6 C s 217 -5.541232 8 C s
213 -5.322945 8 C s 191 -5.194134 7 C pz
187 -4.573578 7 C pz 275 -4.163248 10 C s
126 4.074697 5 C s 220 -3.941539 8 C pz
Vector 287 Occ=0.000000D+00 E= 1.145588D+00
MO Center= 8.3D-03, 3.9D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.446583 4 C s 242 6.297389 9 C s
101 5.628356 4 C s 188 -5.446826 7 C s
159 -4.720673 6 C s 184 4.621204 7 C s
213 -4.331785 8 C s 129 -3.856424 5 C pz
246 3.873945 9 C s 214 3.697913 8 C px
Vector 288 Occ=0.000000D+00 E= 1.161214D+00
MO Center= 5.1D-01, 1.2D-02, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.986102 5 C s 97 10.641800 4 C s
43 9.484888 2 C s 246 -8.270336 9 C s
217 7.474854 8 C s 39 -5.629841 2 C s
159 -5.316504 6 C s 155 -4.873448 6 C s
188 4.521976 7 C s 275 4.291064 10 C s
Vector 289 Occ=0.000000D+00 E= 1.161846D+00
MO Center= -1.3D-01, 7.9D-02, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.800892 9 C s 126 7.581879 5 C s
155 -7.345553 6 C s 271 7.178947 10 C s
39 -5.015243 2 C s 272 4.826075 10 C px
43 -4.381702 2 C s 246 4.386487 9 C s
130 4.189466 5 C s 158 -4.156977 6 C pz
Vector 290 Occ=0.000000D+00 E= 1.185245D+00
MO Center= 1.8D-01, -1.1D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.541137 5 C s 155 -7.510117 6 C s
217 6.680453 8 C s 68 5.155829 3 O s
159 -4.911989 6 C s 246 4.756157 9 C s
275 -4.047635 10 C s 191 3.800087 7 C pz
41 3.610398 2 C py 184 -3.627557 7 C s
Vector 291 Occ=0.000000D+00 E= 1.196999D+00
MO Center= -4.2D-01, 3.2D-01, -9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.587366 5 C s 213 -9.082137 8 C s
246 -8.733797 9 C s 242 7.083384 9 C s
188 5.748322 7 C s 275 4.710727 10 C s
97 -4.371845 4 C s 159 3.520830 6 C s
156 -2.952211 6 C px 507 -2.765512 18 F s
Vector 292 Occ=0.000000D+00 E= 1.206510D+00
MO Center= -3.3D-01, 1.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.944799 7 C s 217 6.934187 8 C s
271 5.938141 10 C s 242 -5.042828 9 C s
272 4.668210 10 C px 101 4.338648 4 C s
159 -4.232164 6 C s 243 3.696858 9 C px
275 -3.454172 10 C s 130 -3.208011 5 C s
Vector 293 Occ=0.000000D+00 E= 1.218404D+00
MO Center= 2.6D-01, 6.5D-02, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.443525 8 C s 184 -8.796456 7 C s
242 -6.550124 9 C s 155 5.665970 6 C s
43 -5.218554 2 C s 101 4.674100 4 C s
130 4.283477 5 C s 188 -4.293218 7 C s
246 4.172352 9 C s 39 -4.068764 2 C s
Vector 294 Occ=0.000000D+00 E= 1.219412D+00
MO Center= -4.6D-01, 2.8D-01, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.376575 4 C s 39 -5.292667 2 C s
242 -5.268907 9 C s 271 4.729122 10 C s
43 -4.175171 2 C s 246 -3.475936 9 C s
155 3.130219 6 C s 272 3.013713 10 C px
243 2.929516 9 C px 156 2.669416 6 C px
Vector 295 Occ=0.000000D+00 E= 1.227218D+00
MO Center= 8.2D-02, 9.6D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.605648 6 C s 126 -10.994572 5 C s
184 -10.505900 7 C s 213 7.648138 8 C s
242 -7.641457 9 C s 271 5.485364 10 C s
217 4.200699 8 C s 97 4.059323 4 C s
220 3.106909 8 C pz 122 3.022784 5 C s
Vector 296 Occ=0.000000D+00 E= 1.239478D+00
MO Center= -5.7D-01, 3.8D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.481023 9 C s 246 -4.585650 9 C s
126 3.465478 5 C s 275 3.260376 10 C s
244 -3.120583 9 C py 184 -3.086628 7 C s
216 3.098357 8 C pz 97 2.862356 4 C s
362 2.503760 13 F s 245 2.246873 9 C pz
Vector 297 Occ=0.000000D+00 E= 1.242347D+00
MO Center= 1.9D-02, 1.4D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.788993 8 C s 246 5.608365 9 C s
242 -3.615853 9 C s 220 3.568473 8 C pz
98 -3.423733 4 C px 10 3.307789 1 O s
68 -3.217660 3 O s 217 3.160991 8 C s
155 -2.574964 6 C s 42 2.481557 2 C pz
Vector 298 Occ=0.000000D+00 E= 1.248277D+00
MO Center= 6.3D-01, -2.8D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.012877 5 C s 155 -6.189781 6 C s
97 -5.531862 4 C s 101 -5.487093 4 C s
10 -4.995250 1 O s 43 4.437687 2 C s
213 4.422691 8 C s 242 -4.295226 9 C s
68 3.759773 3 O s 42 -3.599705 2 C pz
Vector 299 Occ=0.000000D+00 E= 1.256775D+00
MO Center= -3.5D-01, -1.6D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.609997 5 C s 155 -5.084433 6 C s
271 4.304017 10 C s 188 2.793369 7 C s
217 2.786658 8 C s 275 -2.761413 10 C s
39 2.618983 2 C s 416 -2.474896 15 F s
648 2.412238 23 F s 329 2.367149 12 F s
Vector 300 Occ=0.000000D+00 E= 1.260281D+00
MO Center= -2.0D-01, 1.1D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.889480 5 C s 97 -4.777072 4 C s
39 4.640212 2 C s 184 4.403573 7 C s
43 -4.201517 2 C s 155 -4.204077 6 C s
246 -3.023310 9 C s 188 2.457080 7 C s
536 -2.402607 19 F s 187 2.273210 7 C pz
Vector 301 Occ=0.000000D+00 E= 1.263109D+00
MO Center= -5.9D-01, 2.7D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.053554 9 C s 155 -3.615978 6 C s
242 3.429908 9 C s 39 3.204793 2 C s
217 3.076830 8 C s 126 3.044413 5 C s
156 -2.758891 6 C px 420 -2.735733 15 F s
97 -2.666400 4 C s 275 -2.577049 10 C s
Vector 302 Occ=0.000000D+00 E= 1.275585D+00
MO Center= 1.7D-01, -1.4D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.595574 8 C s 184 -6.409369 7 C s
188 -4.336138 7 C s 126 3.655200 5 C s
246 3.557681 9 C s 216 3.229668 8 C pz
219 -3.077624 8 C py 220 2.552733 8 C pz
217 -2.528579 8 C s 160 -2.515556 6 C px
Vector 303 Occ=0.000000D+00 E= 1.278797D+00
MO Center= 5.0D-02, 5.1D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.078488 6 C s 130 4.057883 5 C s
217 -4.009546 8 C s 101 -3.947827 4 C s
594 -3.301370 21 F s 155 3.150397 6 C s
220 -2.394711 8 C pz 420 -2.080368 15 F s
275 -1.997277 10 C s 100 1.973818 4 C pz
Vector 304 Occ=0.000000D+00 E= 1.284694D+00
MO Center= 5.8D-02, -9.8D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.542244 5 C s 43 4.455743 2 C s
244 -2.902473 9 C py 128 2.823278 5 C py
98 2.698087 4 C px 130 -2.616191 5 C s
387 2.463566 14 F s 184 -2.401767 7 C s
217 2.322866 8 C s 159 -2.001569 6 C s
Vector 305 Occ=0.000000D+00 E= 1.289236D+00
MO Center= 3.7D-01, 1.8D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.435878 2 C s 275 4.410356 10 C s
43 -3.257532 2 C s 213 -3.020064 8 C s
246 -2.938172 9 C s 184 2.613988 7 C s
155 2.501169 6 C s 242 2.325393 9 C s
101 2.244438 4 C s 35 -1.604614 2 C s
Vector 306 Occ=0.000000D+00 E= 1.290682D+00
MO Center= 3.2D-01, -6.6D-01, 6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.451985 9 C s 188 -5.045549 7 C s
159 -4.212771 6 C s 275 -4.086884 10 C s
213 3.945244 8 C s 155 3.272151 6 C s
187 3.039697 7 C pz 101 2.882585 4 C s
157 -2.731476 6 C py 652 -2.597489 23 F s
Vector 307 Occ=0.000000D+00 E= 1.295740D+00
MO Center= -3.5D-01, -3.9D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.772232 8 C s 217 5.667151 8 C s
184 5.479457 7 C s 275 -5.159012 10 C s
188 4.984994 7 C s 10 -3.615762 1 O s
565 -3.184453 20 F s 101 -3.161932 4 C s
216 -3.108539 8 C pz 130 -2.737873 5 C s
Vector 308 Occ=0.000000D+00 E= 1.300266D+00
MO Center= -1.7D-01, 2.2D-01, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.255845 9 C s 188 -7.291552 7 C s
126 -7.166439 5 C s 155 4.839224 6 C s
242 4.649440 9 C s 271 -4.348689 10 C s
217 -4.294482 8 C s 101 -4.202771 4 C s
213 -3.492290 8 C s 220 3.304590 8 C pz
Vector 309 Occ=0.000000D+00 E= 1.308459D+00
MO Center= -8.9D-01, 5.6D-01, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.187954 8 C s 101 4.688154 4 C s
184 4.681972 7 C s 155 -4.609123 6 C s
246 -4.113106 9 C s 126 3.326013 5 C s
39 3.071236 2 C s 358 2.701386 13 F s
215 2.576841 8 C py 243 -2.418438 9 C px
Vector 310 Occ=0.000000D+00 E= 1.309033D+00
MO Center= -4.9D-01, -6.9D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.628024 4 C s 188 -7.637865 7 C s
126 -6.842795 5 C s 217 -6.750363 8 C s
130 6.490893 5 C s 246 3.277615 9 C s
275 3.200941 10 C s 191 -2.742694 7 C pz
248 -2.586443 9 C py 131 -2.410293 5 C px
Vector 311 Occ=0.000000D+00 E= 1.315379D+00
MO Center= -2.4D-01, -2.7D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.583809 10 C s 184 8.604503 7 C s
217 -7.262994 8 C s 246 -4.939329 9 C s
155 -3.377054 6 C s 43 -3.050295 2 C s
304 -3.053281 11 F s 623 2.686558 22 F s
271 -2.668537 10 C s 247 2.635937 9 C px
Vector 312 Occ=0.000000D+00 E= 1.317383D+00
MO Center= 1.0D-02, -5.8D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.128858 4 C s 155 8.916537 6 C s
246 -7.809245 9 C s 39 6.384132 2 C s
127 5.184817 5 C px 126 -4.684407 5 C s
68 -4.260369 3 O s 710 -3.741508 25 F s
97 -3.657415 4 C s 156 3.564318 6 C px
Vector 313 Occ=0.000000D+00 E= 1.324000D+00
MO Center= -6.9D-02, 2.0D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 16.888279 9 C s 188 -13.444757 7 C s
130 5.620247 5 C s 220 4.759000 8 C pz
217 -4.389019 8 C s 159 -4.154727 6 C s
242 -3.898695 9 C s 155 3.788810 6 C s
101 3.698629 4 C s 358 -3.336377 13 F s
Vector 314 Occ=0.000000D+00 E= 1.327499D+00
MO Center= -6.2D-01, 8.4D-02, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.170928 8 C s 43 -6.640686 2 C s
184 -6.300157 7 C s 213 5.907942 8 C s
97 -5.819459 4 C s 191 4.901873 7 C pz
155 4.652577 6 C s 188 4.375646 7 C s
160 3.259103 6 C px 190 -3.232718 7 C py
Vector 315 Occ=0.000000D+00 E= 1.331305D+00
MO Center= -3.8D-01, 8.3D-02, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.099480 9 C s 275 -8.686183 10 C s
188 -7.604425 7 C s 159 -4.944992 6 C s
43 4.711771 2 C s 39 -4.562219 2 C s
478 3.640481 17 F s 271 3.478336 10 C s
449 -3.145280 16 F s 220 3.119868 8 C pz
Vector 316 Occ=0.000000D+00 E= 1.335603D+00
MO Center= 6.4D-01, -2.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.298001 8 C s 130 -6.239773 5 C s
155 -5.744490 6 C s 246 -5.702739 9 C s
97 5.271175 4 C s 126 4.980632 5 C s
188 4.883441 7 C s 159 -3.367148 6 C s
191 2.526229 7 C pz 156 -2.460484 6 C px
Vector 317 Occ=0.000000D+00 E= 1.339914D+00
MO Center= -3.3D-01, 2.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.589650 4 C s 217 11.191840 8 C s
159 -10.333182 6 C s 191 6.517403 7 C pz
213 5.577971 8 C s 39 5.509173 2 C s
43 -5.457786 2 C s 130 -5.075070 5 C s
155 5.038127 6 C s 97 -4.151660 4 C s
Vector 318 Occ=0.000000D+00 E= 1.342035D+00
MO Center= -5.8D-02, 6.7D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.276891 9 C s 275 -8.104963 10 C s
97 7.801700 4 C s 184 7.307583 7 C s
188 -4.904229 7 C s 155 -4.278745 6 C s
217 4.031679 8 C s 159 -3.961702 6 C s
191 3.747185 7 C pz 190 -2.917066 7 C py
Vector 319 Occ=0.000000D+00 E= 1.345283D+00
MO Center= -4.0D-01, 4.8D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.480013 9 C s 188 -8.903098 7 C s
130 8.593367 5 C s 155 7.097514 6 C s
217 -6.499906 8 C s 43 -4.976423 2 C s
184 -4.379310 7 C s 242 -3.962772 9 C s
220 3.898386 8 C pz 126 -3.693595 5 C s
Vector 320 Occ=0.000000D+00 E= 1.350491D+00
MO Center= 3.0D-01, -4.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.666615 9 C s 159 -6.231715 6 C s
275 -5.992986 10 C s 217 5.531512 8 C s
188 -4.296034 7 C s 126 3.081006 5 C s
191 2.926945 7 C pz 271 2.802023 10 C s
184 2.608762 7 C s 130 -2.190636 5 C s
Vector 321 Occ=0.000000D+00 E= 1.353726D+00
MO Center= -2.5D-03, 4.7D-03, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.833976 5 C s 217 -7.750279 8 C s
191 -7.471854 7 C pz 97 6.064394 4 C s
159 5.143189 6 C s 275 -4.150563 10 C s
161 3.721107 6 C py 126 -3.485445 5 C s
242 3.199939 9 C s 271 -2.869074 10 C s
Vector 322 Occ=0.000000D+00 E= 1.359944D+00
MO Center= 9.1D-02, 5.2D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.305487 8 C s 101 12.273463 4 C s
159 -11.473276 6 C s 130 -10.218741 5 C s
97 -7.333440 4 C s 246 -6.743566 9 C s
242 6.503038 9 C s 191 6.022439 7 C pz
155 5.515639 6 C s 43 -4.226437 2 C s
Vector 323 Occ=0.000000D+00 E= 1.366247D+00
MO Center= 6.8D-02, -4.1D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.734498 5 C s 217 -7.715853 8 C s
275 -7.432812 10 C s 159 5.231455 6 C s
220 -4.511228 8 C pz 162 -4.012667 6 C pz
246 3.716363 9 C s 191 -3.204628 7 C pz
184 2.921647 7 C s 213 -2.884096 8 C s
Vector 324 Occ=0.000000D+00 E= 1.368215D+00
MO Center= -1.3D-01, 4.0D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 14.503969 9 C s 188 -9.893212 7 C s
217 -7.977955 8 C s 101 -7.260739 4 C s
213 -6.454917 8 C s 184 5.767281 7 C s
155 5.497046 6 C s 130 4.729413 5 C s
97 4.617781 4 C s 43 4.005815 2 C s
Vector 325 Occ=0.000000D+00 E= 1.372547D+00
MO Center= 8.1D-02, 5.7D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.616429 10 C s 246 -6.632742 9 C s
101 5.620477 4 C s 155 2.978616 6 C s
159 -2.785796 6 C s 333 -2.742414 12 F s
706 2.402876 25 F s 131 -2.362442 5 C px
247 2.313661 9 C px 130 -2.215944 5 C s
Vector 326 Occ=0.000000D+00 E= 1.375077D+00
MO Center= -4.7D-01, -8.1D-01, 9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 4.524950 7 C pz 213 -4.102461 8 C s
275 -4.019472 10 C s 242 3.566676 9 C s
161 -3.246639 6 C py 188 2.923032 7 C s
217 2.886131 8 C s 160 2.861049 6 C px
131 2.821038 5 C px 39 2.757730 2 C s
Vector 327 Occ=0.000000D+00 E= 1.380060D+00
MO Center= 2.0D-01, -2.1D-01, -2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.436698 4 C s 155 6.493148 6 C s
39 6.165500 2 C s 246 -5.492851 9 C s
242 -4.674805 9 C s 271 4.643982 10 C s
217 4.461662 8 C s 159 -3.696433 6 C s
184 -2.959879 7 C s 43 -2.472100 2 C s
Vector 328 Occ=0.000000D+00 E= 1.388509D+00
MO Center= -4.6D-01, -1.3D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.722985 9 C s 275 -10.127680 10 C s
188 -5.714370 7 C s 130 5.326349 5 C s
126 -5.203880 5 C s 184 5.221200 7 C s
189 -4.570756 7 C px 271 -4.065859 10 C s
191 -3.442937 7 C pz 247 -2.959999 9 C px
Vector 329 Occ=0.000000D+00 E= 1.392493D+00
MO Center= 2.1D-01, -3.7D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.994808 9 C s 155 -7.697400 6 C s
220 5.273934 8 C pz 275 -3.677543 10 C s
184 3.590314 7 C s 188 -3.254257 7 C s
97 2.771926 4 C s 449 -2.768647 16 F s
706 2.772436 25 F s 677 -2.626931 24 F s
Vector 330 Occ=0.000000D+00 E= 1.396004D+00
MO Center= -8.4D-01, 4.9D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.399940 6 C s 213 5.281375 8 C s
275 -5.161260 10 C s 242 -4.759807 9 C s
271 4.336400 10 C s 184 3.875967 7 C s
217 3.296687 8 C s 478 -3.242222 17 F s
246 2.866930 9 C s 126 -2.549860 5 C s
Vector 331 Occ=0.000000D+00 E= 1.401832D+00
MO Center= -3.2D-01, 1.3D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.588391 9 C s 159 10.082121 6 C s
217 -9.646522 8 C s 275 7.419795 10 C s
242 6.449453 9 C s 101 -6.153198 4 C s
188 4.909212 7 C s 191 -4.254308 7 C pz
184 -3.997681 7 C s 130 3.839877 5 C s
Vector 332 Occ=0.000000D+00 E= 1.404762D+00
MO Center= -2.8D-01, 1.7D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 22.696362 9 C s 188 -11.182188 7 C s
130 8.241266 5 C s 39 7.495636 2 C s
101 -6.969907 4 C s 217 -5.591677 8 C s
275 -5.183873 10 C s 220 4.724200 8 C pz
184 4.586008 7 C s 155 -4.241952 6 C s
Vector 333 Occ=0.000000D+00 E= 1.409349D+00
MO Center= -5.6D-01, 5.2D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.190299 7 C s 101 -6.096226 4 C s
126 -6.104107 5 C s 97 5.479171 4 C s
160 4.822104 6 C px 191 4.159319 7 C pz
161 -3.859426 6 C py 242 -3.866034 9 C s
131 3.698959 5 C px 190 -3.181355 7 C py
Vector 334 Occ=0.000000D+00 E= 1.415686D+00
MO Center= 4.1D-05, -7.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.394817 8 C s 213 -7.239118 8 C s
101 -4.630988 4 C s 130 -4.576890 5 C s
39 -4.491718 2 C s 246 4.464471 9 C s
126 4.134964 5 C s 188 3.995095 7 C s
97 -3.194662 4 C s 14 3.075757 1 O s
Vector 335 Occ=0.000000D+00 E= 1.424199D+00
MO Center= 5.6D-01, -2.9D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.408190 4 C s 246 -10.829861 9 C s
155 -7.787270 6 C s 217 7.758953 8 C s
159 -7.357689 6 C s 213 -5.919475 8 C s
43 -5.304977 2 C s 97 -5.264011 4 C s
130 -5.251508 5 C s 184 4.700009 7 C s
Vector 336 Occ=0.000000D+00 E= 1.427242D+00
MO Center= 7.3D-01, -4.9D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.398712 4 C s 159 -9.954334 6 C s
184 -6.185682 7 C s 126 -6.091760 5 C s
217 4.919212 8 C s 155 4.879955 6 C s
188 -4.746732 7 C s 97 4.116841 4 C s
10 3.564386 1 O s 39 -3.472910 2 C s
Vector 337 Occ=0.000000D+00 E= 1.430569D+00
MO Center= 2.3D-01, -1.0D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.864735 2 C s 101 -7.610480 4 C s
242 -6.406739 9 C s 39 4.269623 2 C s
184 3.721656 7 C s 127 -3.425629 5 C px
158 -3.351049 6 C pz 130 -3.325764 5 C s
710 3.279058 25 F s 126 3.133087 5 C s
Vector 338 Occ=0.000000D+00 E= 1.442621D+00
MO Center= -3.3D-02, 1.2D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.293690 4 C s 159 -7.159112 6 C s
275 6.206207 10 C s 213 5.617504 8 C s
246 -4.908633 9 C s 507 4.411019 18 F s
184 -4.055582 7 C s 43 -3.865980 2 C s
188 -3.739088 7 C s 155 3.636079 6 C s
Vector 339 Occ=0.000000D+00 E= 1.444681D+00
MO Center= -4.4D-01, 2.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.964132 4 C s 275 8.975856 10 C s
246 -7.468523 9 C s 242 6.951463 9 C s
217 -6.550441 8 C s 43 -4.999757 2 C s
184 4.270830 7 C s 130 4.062120 5 C s
155 -3.978406 6 C s 247 3.854889 9 C px
Vector 340 Occ=0.000000D+00 E= 1.452415D+00
MO Center= 2.8D-01, -2.4D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.860991 4 C s 159 -16.461369 6 C s
188 -11.561455 7 C s 242 7.266001 9 C s
155 5.283667 6 C s 565 4.666849 20 F s
130 -4.256806 5 C s 160 -3.926153 6 C px
217 3.898622 8 C s 220 3.899142 8 C pz
Vector 341 Occ=0.000000D+00 E= 1.456673D+00
MO Center= -1.4D-01, 1.6D-01, 3.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.355270 4 C s 39 4.614220 2 C s
275 -4.231828 10 C s 130 4.142070 5 C s
271 -3.535988 10 C s 43 -3.517502 2 C s
126 -3.137182 5 C s 246 2.908937 9 C s
14 -2.739563 1 O s 155 -2.611071 6 C s
Vector 342 Occ=0.000000D+00 E= 1.458713D+00
MO Center= -2.6D-01, -3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.704404 8 C s 101 -5.728586 4 C s
155 5.591614 6 C s 246 5.264507 9 C s
130 5.034286 5 C s 159 4.964392 6 C s
217 -4.972369 8 C s 271 -4.467910 10 C s
242 -3.392199 9 C s 623 -3.143401 22 F s
Vector 343 Occ=0.000000D+00 E= 1.466281D+00
MO Center= -2.6D-01, -6.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.587872 8 C s 242 -8.549057 9 C s
275 -7.467661 10 C s 126 6.913831 5 C s
130 -5.048984 5 C s 159 -4.950787 6 C s
507 -4.371977 18 F s 97 4.014146 4 C s
43 3.771612 2 C s 184 3.682744 7 C s
Vector 344 Occ=0.000000D+00 E= 1.468140D+00
MO Center= 2.0D-01, 6.0D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 15.944210 9 C s 213 9.598353 8 C s
275 -8.961889 10 C s 130 6.403891 5 C s
271 5.811379 10 C s 188 -5.553634 7 C s
391 -5.426628 14 F s 247 -4.720318 9 C px
420 -3.625504 15 F s 244 3.394424 9 C py
Vector 345 Occ=0.000000D+00 E= 1.470475D+00
MO Center= -2.5D-01, 2.8D-02, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.828723 4 C s 101 7.659055 4 C s
191 6.716533 7 C pz 184 6.314186 7 C s
217 5.729999 8 C s 159 -5.442105 6 C s
271 5.248713 10 C s 155 -4.489666 6 C s
304 -3.708211 11 F s 190 -3.634765 7 C py
Vector 346 Occ=0.000000D+00 E= 1.481386D+00
MO Center= 4.0D-01, 1.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.058898 4 C s 271 -9.637265 10 C s
213 -7.176257 8 C s 159 -7.125970 6 C s
246 -6.397427 9 C s 160 -5.560633 6 C px
449 5.478725 16 F s 43 -5.007235 2 C s
190 4.849763 7 C py 155 4.718444 6 C s
Vector 347 Occ=0.000000D+00 E= 1.490616D+00
MO Center= -8.8D-02, 2.6D-02, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.934454 6 C s 217 9.949862 8 C s
101 9.178941 4 C s 97 -7.840547 4 C s
130 -7.317976 5 C s 155 4.834436 6 C s
213 -4.363040 8 C s 127 3.869662 5 C px
39 3.604776 2 C s 156 3.389686 6 C px
Vector 348 Occ=0.000000D+00 E= 1.495935D+00
MO Center= 5.6D-01, 4.5D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.028799 5 C s 217 -9.178666 8 C s
43 -8.831335 2 C s 159 8.025726 6 C s
132 4.013823 5 C py 104 3.579294 4 C pz
101 3.554707 4 C s 652 -3.212264 23 F s
623 -3.194288 22 F s 594 -3.118179 21 F s
Vector 349 Occ=0.000000D+00 E= 1.502759D+00
MO Center= -4.3D-04, 3.0D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.277759 4 C s 246 -15.242443 9 C s
188 11.428422 7 C s 681 -6.880018 24 F s
184 6.687530 7 C s 101 6.516143 4 C s
126 -5.982760 5 C s 155 -5.737884 6 C s
242 5.185340 9 C s 159 5.146205 6 C s
Vector 350 Occ=0.000000D+00 E= 1.508007D+00
MO Center= -1.3D-01, -3.9D-02, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.714960 6 C s 217 -11.974095 8 C s
130 9.062678 5 C s 187 7.207499 7 C pz
101 -6.251908 4 C s 220 -6.157549 8 C pz
184 6.087132 7 C s 39 5.808630 2 C s
246 -5.423675 9 C s 594 -5.449183 21 F s
Vector 351 Occ=0.000000D+00 E= 1.511043D+00
MO Center= -1.1D-01, 2.4D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 17.440851 9 C s 217 12.072686 8 C s
271 10.175978 10 C s 220 8.659443 8 C pz
126 -7.663594 5 C s 101 -7.623226 4 C s
275 -6.957768 10 C s 130 -6.522835 5 C s
155 -6.335356 6 C s 39 6.013035 2 C s
Vector 352 Occ=0.000000D+00 E= 1.520837D+00
MO Center= -2.9D-02, 1.6D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.999660 9 C s 159 -11.753592 6 C s
101 11.254346 4 C s 217 8.093449 8 C s
155 -7.884597 6 C s 188 -7.755298 7 C s
275 -7.641003 10 C s 126 6.810971 5 C s
242 -6.298172 9 C s 213 -5.215862 8 C s
Vector 353 Occ=0.000000D+00 E= 1.525678D+00
MO Center= 2.9D-01, -4.4D-01, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.976306 8 C s 126 9.890290 5 C s
271 -9.838621 10 C s 159 -9.530746 6 C s
101 8.539800 4 C s 246 7.934912 9 C s
188 -5.908658 7 C s 217 5.882584 8 C s
184 5.381505 7 C s 43 -4.664063 2 C s
Vector 354 Occ=0.000000D+00 E= 1.534166D+00
MO Center= 9.0D-01, -5.2D-01, 1.5D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.007191 8 C s 130 7.449455 5 C s
271 -7.320991 10 C s 159 7.008476 6 C s
39 -6.923986 2 C s 594 -4.305301 21 F s
217 -3.926950 8 C s 275 -3.881064 10 C s
126 -3.730160 5 C s 14 3.391624 1 O s
Vector 355 Occ=0.000000D+00 E= 1.545320D+00
MO Center= -2.7D-02, -8.8D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.251147 4 C s 97 -8.908056 4 C s
246 -8.592699 9 C s 271 -7.725238 10 C s
155 7.587223 6 C s 43 -6.409335 2 C s
213 6.386304 8 C s 217 5.207673 8 C s
188 4.365070 7 C s 39 -4.022123 2 C s
Vector 356 Occ=0.000000D+00 E= 1.546128D+00
MO Center= 2.8D-01, -4.8D-01, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.485885 4 C s 246 -9.566110 9 C s
275 8.112271 10 C s 155 -7.554843 6 C s
271 -5.863659 10 C s 594 5.389851 21 F s
242 -5.178846 9 C s 130 -4.557455 5 C s
213 -4.028841 8 C s 247 3.836932 9 C px
Vector 357 Occ=0.000000D+00 E= 1.560130D+00
MO Center= 8.6D-03, -4.7D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.736143 9 C s 184 8.555124 7 C s
43 -8.427926 2 C s 217 8.089068 8 C s
97 -7.649486 4 C s 101 5.719424 4 C s
191 5.360488 7 C pz 187 5.063706 7 C pz
275 -4.977031 10 C s 242 4.537345 9 C s
Vector 358 Occ=0.000000D+00 E= 1.564571D+00
MO Center= 2.3D-01, 6.5D-02, -6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.791398 7 C s 97 7.132960 4 C s
39 -6.341630 2 C s 213 6.340846 8 C s
101 6.242100 4 C s 246 -5.780612 9 C s
217 4.623993 8 C s 271 -4.215780 10 C s
214 -3.894818 8 C px 242 -3.834853 9 C s
Vector 359 Occ=0.000000D+00 E= 1.570092D+00
MO Center= 4.5D-01, -1.5D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.374990 5 C s 246 11.318692 9 C s
271 10.343779 10 C s 39 -10.011975 2 C s
242 9.450326 9 C s 188 -8.402312 7 C s
155 -8.281643 6 C s 159 -8.239080 6 C s
101 7.371013 4 C s 184 -6.237223 7 C s
Vector 360 Occ=0.000000D+00 E= 1.570162D+00
MO Center= 4.4D-01, -3.1D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.397427 4 C s 126 -8.100348 5 C s
188 -7.448262 7 C s 536 7.301365 19 F s
623 6.755047 22 F s 159 -6.390120 6 C s
275 5.865755 10 C s 213 -5.288811 8 C s
39 -5.044060 2 C s 130 -4.761968 5 C s
Vector 361 Occ=0.000000D+00 E= 1.584721D+00
MO Center= -1.3D-01, 1.2D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.674041 10 C s 130 10.040228 5 C s
213 -9.824398 8 C s 242 -9.573033 9 C s
126 9.077618 5 C s 39 -8.814694 2 C s
217 -8.833045 8 C s 101 7.913930 4 C s
97 5.677338 4 C s 43 -5.081116 2 C s
Vector 362 Occ=0.000000D+00 E= 1.584844D+00
MO Center= 1.1D-01, 1.2D-01, -4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.058119 9 C s 246 11.101836 9 C s
275 -9.759585 10 C s 126 -9.157193 5 C s
217 8.683714 8 C s 159 -8.312103 6 C s
271 -8.241431 10 C s 184 7.340899 7 C s
97 5.951782 4 C s 155 -5.665079 6 C s
Vector 363 Occ=0.000000D+00 E= 1.601075D+00
MO Center= -5.8D-01, 3.2D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.380406 10 C s 242 -15.508785 9 C s
246 -7.418229 9 C s 155 7.177237 6 C s
43 -6.220704 2 C s 159 6.055863 6 C s
267 -5.367642 10 C s 130 5.147161 5 C s
275 4.980270 10 C s 594 -4.227974 21 F s
Vector 364 Occ=0.000000D+00 E= 1.603983D+00
MO Center= 3.7D-01, -5.9D-01, 6.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.585742 5 C s 213 12.905641 8 C s
184 -9.556974 7 C s 155 -7.254772 6 C s
242 -7.136760 9 C s 97 -5.901750 4 C s
271 5.262435 10 C s 130 4.822179 5 C s
217 -4.092869 8 C s 623 -3.905956 22 F s
Vector 365 Occ=0.000000D+00 E= 1.607702D+00
MO Center= 2.7D-01, -1.5D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.541663 6 C s 184 9.562312 7 C s
217 -9.221514 8 C s 97 -8.705622 4 C s
130 8.170664 5 C s 213 -7.150669 8 C s
126 6.311073 5 C s 565 -5.624374 20 F s
43 -5.158044 2 C s 652 -4.855021 23 F s
Vector 366 Occ=0.000000D+00 E= 1.622085D+00
MO Center= 3.8D-01, 1.9D-02, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.163971 10 C s 184 12.726761 7 C s
126 -11.044663 5 C s 242 -9.754714 9 C s
155 -7.196211 6 C s 681 6.864974 24 F s
97 -6.722270 4 C s 101 -6.139147 4 C s
246 -5.214417 9 C s 130 -5.013399 5 C s
Vector 367 Occ=0.000000D+00 E= 1.638040D+00
MO Center= 6.7D-01, -6.5D-02, 9.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.004402 5 C s 155 -11.131317 6 C s
184 -10.610296 7 C s 242 10.153518 9 C s
101 7.244298 4 C s 43 -6.304999 2 C s
180 3.770378 7 C s 122 -3.582899 5 C s
203 3.124805 7 C dzz 127 -3.046096 5 C px
Vector 368 Occ=0.000000D+00 E= 1.649057D+00
MO Center= 4.6D-01, -2.7D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.108916 6 C s 126 -18.878371 5 C s
213 -16.813684 8 C s 242 16.751210 9 C s
97 11.745601 4 C s 184 -10.182859 7 C s
151 -5.958864 6 C s 217 -5.314183 8 C s
478 5.062233 17 F s 188 -4.888552 7 C s
Vector 369 Occ=0.000000D+00 E= 1.666040D+00
MO Center= -7.9D-02, 1.9D-01, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.040463 9 C s 155 13.487472 6 C s
126 -8.384840 5 C s 213 7.339199 8 C s
391 3.925830 14 F s 217 3.873025 8 C s
681 3.680105 24 F s 474 3.634529 17 F s
238 3.588099 9 C s 623 3.444451 22 F s
Vector 370 Occ=0.000000D+00 E= 1.672066D+00
MO Center= 2.1D-01, 3.6D-01, 1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.429597 9 C s 97 8.569320 4 C s
188 -7.410667 7 C s 213 -6.919615 8 C s
155 -6.274371 6 C s 126 6.118797 5 C s
130 5.174522 5 C s 275 -4.754268 10 C s
217 -4.234695 8 C s 42 3.151451 2 C pz
Vector 371 Occ=0.000000D+00 E= 1.672533D+00
MO Center= 4.3D-01, -1.2D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.415002 4 C s 155 -16.934678 6 C s
184 12.725143 7 C s 213 10.537925 8 C s
126 -7.527382 5 C s 242 -6.976217 9 C s
101 6.628397 4 C s 217 6.407946 8 C s
536 -6.225182 19 F s 39 -5.853513 2 C s
Vector 372 Occ=0.000000D+00 E= 1.707859D+00
MO Center= -2.6D-01, -4.7D-01, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.568165 7 C s 97 -10.198811 4 C s
159 8.468757 6 C s 217 -5.887770 8 C s
130 5.431609 5 C s 271 -4.791550 10 C s
188 4.406874 7 C s 101 -4.171003 4 C s
126 4.029167 5 C s 242 3.784895 9 C s
Vector 373 Occ=0.000000D+00 E= 1.716878D+00
MO Center= 5.6D-01, -2.3D-01, 1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.458878 8 C s 155 13.385608 6 C s
184 -12.744980 7 C s 246 -7.661406 9 C s
188 4.928871 7 C s 242 -4.698536 9 C s
449 -4.496112 16 F s 126 4.344904 5 C s
209 -4.343968 8 C s 43 -4.299461 2 C s
Vector 374 Occ=0.000000D+00 E= 1.721851D+00
MO Center= -2.2D-01, 2.3D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 28.639258 7 C s 213 -21.796592 8 C s
155 -14.950169 6 C s 246 -12.576643 9 C s
242 11.777737 9 C s 126 9.059309 5 C s
188 8.452818 7 C s 97 -7.718039 4 C s
180 -7.590462 7 C s 130 -7.406606 5 C s
Vector 375 Occ=0.000000D+00 E= 1.747223D+00
MO Center= 6.3D-01, -3.4D-02, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.519344 8 C s 184 10.126926 7 C s
126 9.624012 5 C s 242 -9.622862 9 C s
271 7.837014 10 C s 159 6.975957 6 C s
188 5.438016 7 C s 155 4.874049 6 C s
39 4.685764 2 C s 101 -4.643426 4 C s
Vector 376 Occ=0.000000D+00 E= 1.764121D+00
MO Center= 8.9D-01, -2.2D-01, 2.8D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.454110 4 C s 126 -11.665906 5 C s
155 10.805932 6 C s 39 -8.882937 2 C s
213 -6.933819 8 C s 93 -5.609203 4 C s
101 5.192876 4 C s 116 -3.864969 4 C dzz
114 -3.787254 4 C dyy 242 3.523026 9 C s
Vector 377 Occ=0.000000D+00 E= 1.772180D+00
MO Center= -8.8D-02, -5.3D-01, -8.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.294078 6 C s 242 -7.465027 9 C s
561 -4.675121 20 F s 184 4.450747 7 C s
97 -4.137151 4 C s 101 3.573519 4 C s
503 -3.334318 18 F s 185 -3.187591 7 C px
151 -3.113094 6 C s 43 -3.072343 2 C s
Vector 378 Occ=0.000000D+00 E= 1.785043D+00
MO Center= 5.4D-01, 1.3D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.773552 5 C s 242 6.969555 9 C s
39 -6.036146 2 C s 677 -4.767272 24 F s
155 -4.647213 6 C s 271 -3.915306 10 C s
445 -3.412908 16 F s 188 3.112435 7 C s
220 -3.087890 8 C pz 623 -3.037349 22 F s
Vector 379 Occ=0.000000D+00 E= 1.810421D+00
MO Center= 1.5D-01, -1.7D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.575427 4 C s 213 10.117958 8 C s
101 5.697004 4 C s 155 5.397684 6 C s
184 4.221634 7 C s 246 -4.090086 9 C s
532 -3.985354 19 F s 474 -3.452516 17 F s
43 -3.354544 2 C s 561 -3.105319 20 F s
Vector 380 Occ=0.000000D+00 E= 1.830343D+00
MO Center= -1.2D+00, 1.9D-01, -8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.031924 10 C s 213 8.864124 8 C s
184 -4.856964 7 C s 191 4.326186 7 C pz
242 3.236564 9 C s 300 -3.240052 11 F s
101 -3.140830 4 C s 246 2.939675 9 C s
155 -2.834637 6 C s 507 2.759142 18 F s
Vector 381 Occ=0.000000D+00 E= 1.898227D+00
MO Center= 1.0D+00, -1.1D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.435514 4 C s 213 -3.865293 8 C s
130 3.311520 5 C s 217 -3.067477 8 C s
155 2.528117 6 C s 184 2.501814 7 C s
159 2.231077 6 C s 681 -2.099372 24 F s
43 -2.025649 2 C s 101 1.704464 4 C s
Vector 382 Occ=0.000000D+00 E= 1.912516D+00
MO Center= -1.5D+00, 1.3D+00, -2.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.059722 7 C s 155 -6.837963 6 C s
242 6.068278 9 C s 213 -5.476639 8 C s
101 -3.673349 4 C s 246 3.163969 9 C s
275 -2.632703 10 C s 271 -2.374143 10 C s
214 2.237036 8 C px 39 2.022767 2 C s
Vector 383 Occ=0.000000D+00 E= 1.916007D+00
MO Center= -6.1D-01, 6.0D-01, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.227487 4 C s 184 3.494741 7 C s
188 -3.257823 7 C s 155 2.896171 6 C s
246 2.497608 9 C s 39 -2.348829 2 C s
217 -2.326992 8 C s 681 -1.949757 24 F s
130 1.864561 5 C s 101 1.734647 4 C s
Vector 384 Occ=0.000000D+00 E= 1.928294D+00
MO Center= -7.4D-01, 4.4D-01, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.575997 2 C s 155 -3.146156 6 C s
242 3.033640 9 C s 184 2.590522 7 C s
97 -2.077419 4 C s 185 1.785679 7 C px
213 -1.756562 8 C s 100 -1.474745 4 C pz
191 1.414527 7 C pz 187 1.355867 7 C pz
Vector 385 Occ=0.000000D+00 E= 1.937907D+00
MO Center= -6.9D-01, 8.9D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.175707 6 C s 213 -3.138066 8 C s
159 2.795829 6 C s 217 -2.700867 8 C s
130 2.558368 5 C s 184 2.278519 7 C s
478 2.104553 17 F s 242 -2.077640 9 C s
101 -2.039783 4 C s 246 1.697942 9 C s
Vector 386 Occ=0.000000D+00 E= 1.940650D+00
MO Center= -6.8D-01, 2.9D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.451450 5 C s 213 -3.898403 8 C s
242 2.793060 9 C s 536 2.594726 19 F s
39 2.439594 2 C s 156 -2.310219 6 C px
681 -2.013130 24 F s 97 -1.951895 4 C s
275 -1.858378 10 C s 43 1.712657 2 C s
Vector 387 Occ=0.000000D+00 E= 1.945416D+00
MO Center= 3.9D-01, 7.9D-02, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.313876 5 C s 271 -3.541299 10 C s
246 -2.951431 9 C s 101 2.257863 4 C s
184 2.208396 7 C s 99 1.924570 4 C py
213 -1.846013 8 C s 155 1.810181 6 C s
242 1.791261 9 C s 594 -1.760793 21 F s
Vector 388 Occ=0.000000D+00 E= 1.957091D+00
MO Center= -3.3D-01, -1.3D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.810456 8 C s 126 4.697813 5 C s
159 4.620806 6 C s 271 -4.171873 10 C s
130 3.797279 5 C s 246 -3.771545 9 C s
220 -3.107819 8 C pz 191 -2.122574 7 C pz
43 -2.061670 2 C s 188 1.924702 7 C s
Vector 389 Occ=0.000000D+00 E= 1.969308D+00
MO Center= -1.6D-01, -7.9D-02, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.940183 4 C s 184 3.944750 7 C s
246 2.501929 9 C s 126 -2.425410 5 C s
130 1.775782 5 C s 39 -1.537455 2 C s
159 1.409277 6 C s 536 -1.330491 19 F s
101 -1.309483 4 C s 275 -1.309949 10 C s
Vector 390 Occ=0.000000D+00 E= 1.973769D+00
MO Center= 3.7D-02, 3.1D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.315284 8 C s 246 3.320476 9 C s
275 -2.795729 10 C s 159 -2.652095 6 C s
191 2.312755 7 C pz 216 2.251707 8 C pz
187 2.022809 7 C pz 43 -2.000108 2 C s
213 1.794457 8 C s 245 1.544988 9 C pz
Vector 391 Occ=0.000000D+00 E= 1.977620D+00
MO Center= 4.3D-01, -2.3D-01, 5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.905712 8 C s 101 3.885045 4 C s
155 -3.725019 6 C s 159 -3.391945 6 C s
246 -3.400219 9 C s 184 3.280876 7 C s
130 -3.061983 5 C s 213 2.292518 8 C s
97 1.910455 4 C s 188 1.880313 7 C s
Vector 392 Occ=0.000000D+00 E= 1.979158D+00
MO Center= -3.4D-01, -1.6D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.453393 9 C s 155 -4.345671 6 C s
126 4.262349 5 C s 217 3.645889 8 C s
101 -3.509775 4 C s 275 -3.211137 10 C s
159 -3.044145 6 C s 213 3.001954 8 C s
130 -2.985943 5 C s 43 2.902353 2 C s
Vector 393 Occ=0.000000D+00 E= 1.988026D+00
MO Center= -2.7D-01, 3.2D-01, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.354738 7 C s 271 3.957720 10 C s
126 3.407438 5 C s 213 -3.185226 8 C s
188 2.489015 7 C s 97 -2.325303 4 C s
246 -1.921210 9 C s 220 -1.702252 8 C pz
507 -1.689873 18 F s 214 1.515581 8 C px
Vector 394 Occ=0.000000D+00 E= 1.991665D+00
MO Center= 4.1D-02, -1.5D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.420845 7 C s 101 4.419944 4 C s
213 -2.984048 8 C s 39 2.801885 2 C s
271 -2.504793 10 C s 188 -2.211149 7 C s
130 2.092049 5 C s 681 -1.900700 24 F s
216 -1.865051 8 C pz 14 -1.487454 1 O s
Vector 395 Occ=0.000000D+00 E= 2.000596D+00
MO Center= 2.2D-01, -1.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.448628 5 C s 159 3.065048 6 C s
275 -2.692265 10 C s 271 2.640281 10 C s
242 -2.094774 9 C s 246 1.971783 9 C s
243 1.761476 9 C px 184 -1.667448 7 C s
185 1.596445 7 C px 217 -1.576106 8 C s
Vector 396 Occ=0.000000D+00 E= 2.002838D+00
MO Center= -1.7D-01, -1.0D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.333303 4 C s 155 2.898444 6 C s
213 -2.521227 8 C s 242 2.064821 9 C s
271 -2.011050 10 C s 565 -2.008177 20 F s
10 1.779355 1 O s 129 -1.663593 5 C pz
98 -1.622924 4 C px 156 -1.501237 6 C px
Vector 397 Occ=0.000000D+00 E= 2.011297D+00
MO Center= 3.2D-01, 1.1D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.469056 8 C s 101 2.867099 4 C s
43 -2.293065 2 C s 449 -2.136318 16 F s
242 -1.874258 9 C s 478 1.526346 17 F s
246 -1.494347 9 C s 273 -1.326945 10 C py
130 1.207951 5 C s 127 1.192081 5 C px
Vector 398 Occ=0.000000D+00 E= 2.018995D+00
MO Center= 7.7D-01, -6.2D-01, 9.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.372026 8 C s 184 -6.914232 7 C s
246 3.408500 9 C s 449 -3.208918 16 F s
271 3.030824 10 C s 126 2.189020 5 C s
155 2.139009 6 C s 209 -2.141025 8 C s
188 -1.957181 7 C s 275 -1.829654 10 C s
Vector 399 Occ=0.000000D+00 E= 2.021606D+00
MO Center= -1.8D+00, 1.1D+00, -2.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.502761 9 C s 155 -2.460676 6 C s
184 2.433170 7 C s 246 2.386560 9 C s
101 -2.259768 4 C s 391 -1.282979 14 F s
220 1.229245 8 C pz 238 -1.089410 9 C s
157 -1.014484 6 C py 39 0.976679 2 C s
Vector 400 Occ=0.000000D+00 E= 2.025665D+00
MO Center= -5.1D-01, -2.2D-01, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.683924 8 C s 97 5.496231 4 C s
184 4.165455 7 C s 126 -3.646881 5 C s
43 -2.908659 2 C s 536 -2.663137 19 F s
155 2.386550 6 C s 101 2.310271 4 C s
188 2.077889 7 C s 217 2.043771 8 C s
Vector 401 Occ=0.000000D+00 E= 2.039937D+00
MO Center= -2.4D-01, 3.0D-01, -1.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.658019 5 C s 97 -3.856665 4 C s
213 -3.562097 8 C s 159 -2.657357 6 C s
155 -2.212392 6 C s 594 2.133299 21 F s
130 -2.102555 5 C s 217 1.999167 8 C s
184 1.891718 7 C s 242 1.820384 9 C s
Vector 402 Occ=0.000000D+00 E= 2.063668D+00
MO Center= -4.0D-01, 1.0D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.203009 5 C s 271 5.813209 10 C s
155 -4.576718 6 C s 217 -3.690103 8 C s
213 -3.441644 8 C s 130 3.332422 5 C s
246 -3.174995 9 C s 101 3.058839 4 C s
97 -2.802366 4 C s 242 2.499578 9 C s
Vector 403 Occ=0.000000D+00 E= 2.066553D+00
MO Center= 5.2D-01, -6.5D-01, 7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.444036 4 C s 213 -5.594680 8 C s
155 -5.401733 6 C s 126 3.266356 5 C s
681 -3.225216 24 F s 93 -3.207685 4 C s
101 2.711780 4 C s 187 -2.516896 7 C pz
157 2.454502 6 C py 158 -2.150542 6 C pz
Vector 404 Occ=0.000000D+00 E= 2.081208D+00
MO Center= 1.3D-01, 5.5D-03, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.988723 7 C s 242 4.890087 9 C s
188 -4.105534 7 C s 213 -3.148377 8 C s
246 3.154781 9 C s 217 -2.783662 8 C s
39 -2.741524 2 C s 101 1.993560 4 C s
97 1.781120 4 C s 130 1.758278 5 C s
Vector 405 Occ=0.000000D+00 E= 2.095289D+00
MO Center= 2.2D-01, 2.8D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.821598 6 C s 126 6.063266 5 C s
271 -5.119966 10 C s 130 4.989520 5 C s
97 -4.872635 4 C s 39 -4.512744 2 C s
43 -4.301115 2 C s 217 -4.038994 8 C s
159 3.162384 6 C s 101 2.928671 4 C s
Vector 406 Occ=0.000000D+00 E= 2.121070D+00
MO Center= -5.2D-02, -3.8D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.544226 9 C s 184 7.770085 7 C s
97 5.963553 4 C s 155 -5.345133 6 C s
126 -3.607316 5 C s 623 3.502451 22 F s
246 2.902623 9 C s 39 -2.722376 2 C s
594 2.676376 21 F s 159 -2.533839 6 C s
Vector 407 Occ=0.000000D+00 E= 2.139484D+00
MO Center= 5.5D-01, -1.4D-02, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.340379 5 C s 213 8.236045 8 C s
271 -7.344687 10 C s 155 -5.617970 6 C s
97 -3.738774 4 C s 246 -3.613557 9 C s
188 2.951165 7 C s 122 -2.758201 5 C s
101 -1.921548 4 C s 209 -1.750295 8 C s
Vector 408 Occ=0.000000D+00 E= 2.141061D+00
MO Center= 8.8D-02, 3.2D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.323111 9 C s 155 -6.121516 6 C s
130 4.962108 5 C s 184 -4.573600 7 C s
246 4.206040 9 C s 97 4.058410 4 C s
213 4.035391 8 C s 217 -3.953414 8 C s
271 -3.932569 10 C s 238 -3.802664 9 C s
Vector 409 Occ=0.000000D+00 E= 2.162832D+00
MO Center= -7.9D-03, -1.4D-01, -2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.525617 7 C s 213 -6.328955 8 C s
126 -3.661782 5 C s 216 -2.317044 8 C pz
129 1.881525 5 C pz 180 -1.877248 7 C s
43 -1.598279 2 C s 623 1.559647 22 F s
156 1.543581 6 C px 155 1.497464 6 C s
Vector 410 Occ=0.000000D+00 E= 2.166588D+00
MO Center= 2.8D-01, -6.6D-01, 6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.670803 10 C s 184 3.910804 7 C s
97 2.801358 4 C s 129 -2.546599 5 C pz
217 2.280560 8 C s 155 -2.269115 6 C s
99 -2.143835 4 C py 158 2.110356 6 C pz
623 -1.980224 22 F s 681 1.886153 24 F s
Vector 411 Occ=0.000000D+00 E= 2.178886D+00
MO Center= 5.5D-01, -1.8D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.080829 9 C s 213 -5.150607 8 C s
155 -4.379756 6 C s 10 3.148533 1 O s
130 -3.059487 5 C s 271 -2.954981 10 C s
43 2.899360 2 C s 39 -2.392788 2 C s
217 1.951583 8 C s 238 -1.873198 9 C s
Vector 412 Occ=0.000000D+00 E= 2.192409D+00
MO Center= -8.0D-02, 4.3D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.592422 10 C s 155 6.726340 6 C s
242 -5.001946 9 C s 184 -4.447670 7 C s
10 3.118572 1 O s 39 -2.988475 2 C s
275 -2.792012 10 C s 213 2.613098 8 C s
246 2.569641 9 C s 565 -2.256273 20 F s
Vector 413 Occ=0.000000D+00 E= 2.207893D+00
MO Center= -4.1D-01, 2.6D-01, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.837393 8 C s 184 7.250837 7 C s
242 -5.343646 9 C s 126 4.424493 5 C s
245 -3.688279 9 C pz 209 -2.316815 8 C s
536 -1.931103 19 F s 507 -1.842427 18 F s
43 -1.819047 2 C s 180 -1.724178 7 C s
Vector 414 Occ=0.000000D+00 E= 2.220265D+00
MO Center= -7.4D-02, -2.9D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.307036 7 C s 126 6.815090 5 C s
155 -6.807286 6 C s 242 -6.094644 9 C s
213 5.540637 8 C s 246 3.087929 9 C s
594 2.806877 21 F s 188 -2.658091 7 C s
41 2.546055 2 C py 159 -2.454680 6 C s
Vector 415 Occ=0.000000D+00 E= 2.224076D+00
MO Center= 1.2D-01, -3.3D-01, 3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.357909 8 C s 97 6.857724 4 C s
188 -4.795076 7 C s 246 4.702938 9 C s
126 -4.551956 5 C s 155 -4.311470 6 C s
43 3.738023 2 C s 184 -3.363167 7 C s
271 -2.811790 10 C s 217 -2.498149 8 C s
Vector 416 Occ=0.000000D+00 E= 2.247879D+00
MO Center= 5.0D-01, -2.7D-01, 8.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.734004 8 C s 155 -8.240449 6 C s
184 4.184119 7 C s 97 -3.596172 4 C s
246 3.546428 9 C s 10 -3.477586 1 O s
187 2.900065 7 C pz 209 -2.323071 8 C s
271 -2.212912 10 C s 242 2.158050 9 C s
Vector 417 Occ=0.000000D+00 E= 2.250853D+00
MO Center= 3.1D-01, 1.9D-01, 9.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.372473 6 C s 126 -8.050071 5 C s
97 -4.752318 4 C s 213 4.095727 8 C s
184 3.083252 7 C s 151 -3.055410 6 C s
271 -2.777075 10 C s 157 2.711825 6 C py
188 2.637601 7 C s 727 -2.466280 26 H s
Vector 418 Occ=0.000000D+00 E= 2.256414D+00
MO Center= 2.6D-01, 1.3D-01, 9.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.947176 7 C s 155 -7.538964 6 C s
126 -4.346692 5 C s 242 -4.048156 9 C s
246 -3.730563 9 C s 10 3.515793 1 O s
180 -3.391284 7 C s 41 -3.157399 2 C py
97 -2.648546 4 C s 12 -2.601390 1 O py
Vector 419 Occ=0.000000D+00 E= 2.266727D+00
MO Center= -9.4D-02, -1.7D-01, 5.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.313620 7 C s 213 -6.746606 8 C s
10 -6.246181 1 O s 155 -4.273504 6 C s
126 3.829166 5 C s 217 -2.487422 8 C s
242 -2.248550 9 C s 39 2.159622 2 C s
159 2.089012 6 C s 97 -2.040723 4 C s
Vector 420 Occ=0.000000D+00 E= 2.270533D+00
MO Center= -4.4D-01, 6.2D-01, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.405386 8 C s 242 -4.459946 9 C s
184 3.617222 7 C s 10 -2.703354 1 O s
217 2.193498 8 C s 271 2.088919 10 C s
214 1.976922 8 C px 246 1.983307 9 C s
449 -1.905811 16 F s 275 -1.880774 10 C s
Vector 421 Occ=0.000000D+00 E= 2.304244D+00
MO Center= 2.3D-01, -2.1D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.987910 8 C s 155 -7.556870 6 C s
217 4.425483 8 C s 242 4.353597 9 C s
97 -4.113720 4 C s 130 -3.837586 5 C s
159 -3.626966 6 C s 184 -2.724806 7 C s
129 -2.639853 5 C pz 209 -2.601149 8 C s
Vector 422 Occ=0.000000D+00 E= 2.311484D+00
MO Center= -1.4D-01, 1.5D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.756597 5 C s 184 7.276026 7 C s
97 -6.358930 4 C s 246 -4.365621 9 C s
10 4.298111 1 O s 188 3.991718 7 C s
213 -3.047771 8 C s 158 2.374885 6 C pz
159 2.380789 6 C s 100 2.231588 4 C pz
Vector 423 Occ=0.000000D+00 E= 2.331370D+00
MO Center= -3.7D-01, 3.4D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.125168 5 C s 184 8.893775 7 C s
159 4.898078 6 C s 242 -4.863606 9 C s
97 -3.836242 4 C s 101 -3.686597 4 C s
217 -3.165537 8 C s 10 3.027649 1 O s
130 2.770410 5 C s 188 2.511398 7 C s
Vector 424 Occ=0.000000D+00 E= 2.336750D+00
MO Center= 2.5D-01, 4.2D-01, 9.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.954261 8 C s 155 7.298399 6 C s
97 -4.301048 4 C s 10 -3.747420 1 O s
727 3.242421 26 H s 242 -2.970646 9 C s
43 -2.766971 2 C s 13 2.674636 1 O pz
246 2.605977 9 C s 99 -2.493609 4 C py
Vector 425 Occ=0.000000D+00 E= 2.357108D+00
MO Center= 2.4D-01, -4.5D-02, 7.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.396037 4 C s 126 -5.769309 5 C s
10 5.017370 1 O s 213 3.763425 8 C s
159 -3.666000 6 C s 98 -3.052408 4 C px
42 3.022549 2 C pz 39 -2.810785 2 C s
727 -2.800170 26 H s 188 -2.730125 7 C s
Vector 426 Occ=0.000000D+00 E= 2.374988D+00
MO Center= 2.5D-02, -6.2D-02, -3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.495573 10 C s 242 -4.330113 9 C s
126 -3.483423 5 C s 213 -3.086930 8 C s
97 1.762957 4 C s 243 1.746974 9 C px
155 1.704099 6 C s 217 1.674982 8 C s
274 1.619926 10 C pz 267 -1.247539 10 C s
Vector 427 Occ=0.000000D+00 E= 2.389033D+00
MO Center= 5.0D-01, -4.2D-01, 6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.592405 7 C s 10 3.265266 1 O s
271 -3.279490 10 C s 126 3.078153 5 C s
155 -2.854113 6 C s 97 2.581278 4 C s
727 -1.936959 26 H s 213 1.853915 8 C s
42 1.792154 2 C pz 242 1.645060 9 C s
Vector 428 Occ=0.000000D+00 E= 2.403186D+00
MO Center= -5.5D-02, -2.8D-01, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.308791 7 C s 126 -4.161738 5 C s
157 -2.023606 6 C py 246 2.029537 9 C s
186 -1.551355 7 C py 10 -1.495642 1 O s
216 -1.483930 8 C pz 42 -1.459345 2 C pz
213 -1.391126 8 C s 99 -1.300098 4 C py
Vector 429 Occ=0.000000D+00 E= 2.422874D+00
MO Center= -9.0D-02, 2.4D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.717705 8 C s 184 -3.331477 7 C s
68 -2.814177 3 O s 101 2.778123 4 C s
97 2.603711 4 C s 159 -2.371005 6 C s
155 2.315052 6 C s 242 -2.307389 9 C s
246 2.317824 9 C s 42 2.143175 2 C pz
Vector 430 Occ=0.000000D+00 E= 2.454636D+00
MO Center= 7.9D-01, -4.1D-01, 1.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.857083 6 C s 68 -6.499183 3 O s
101 6.390421 4 C s 213 -5.451853 8 C s
43 -4.310610 2 C s 97 4.078405 4 C s
130 3.965495 5 C s 42 2.968796 2 C pz
242 -2.856589 9 C s 71 2.699586 3 O pz
Vector 431 Occ=0.000000D+00 E= 2.454843D+00
MO Center= -5.9D-01, 3.8D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.141024 7 C s 97 -5.345996 4 C s
101 -5.342890 4 C s 68 4.209631 3 O s
217 3.315781 8 C s 130 -3.182551 5 C s
242 -3.190609 9 C s 245 -2.916553 9 C pz
246 2.425750 9 C s 420 -2.371904 15 F s
Vector 432 Occ=0.000000D+00 E= 2.467001D+00
MO Center= 1.7D-01, 1.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.111565 9 C s 159 4.036859 6 C s
130 3.585446 5 C s 68 -3.269042 3 O s
594 -2.735698 21 F s 43 -2.669248 2 C s
155 2.303310 6 C s 188 2.285303 7 C s
710 -2.211142 25 F s 100 2.190772 4 C pz
Vector 433 Occ=0.000000D+00 E= 2.476925D+00
MO Center= 7.1D-04, 1.5D-01, 7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.815947 5 C s 242 2.775404 9 C s
213 2.682995 8 C s 217 2.646925 8 C s
271 -2.642862 10 C s 184 -2.372898 7 C s
101 -2.320275 4 C s 39 -2.222021 2 C s
187 2.176807 7 C pz 57 -1.863028 2 C dyz
Vector 434 Occ=0.000000D+00 E= 2.490036D+00
MO Center= -7.7D-01, 7.2D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.419205 7 C s 242 -5.576547 9 C s
188 4.109103 7 C s 217 3.669394 8 C s
97 -3.115034 4 C s 243 3.048645 9 C px
271 2.736115 10 C s 536 -2.439107 19 F s
246 -2.354791 9 C s 273 -2.001173 10 C py
Vector 435 Occ=0.000000D+00 E= 2.501784D+00
MO Center= -2.2D-01, 1.6D-01, -6.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.906300 5 C s 213 -3.884835 8 C s
185 -3.256502 7 C px 97 -2.532348 4 C s
68 2.498309 3 O s 242 2.369679 9 C s
507 -2.331435 18 F s 449 2.071573 16 F s
273 -1.857753 10 C py 503 -1.791882 18 F s
Vector 436 Occ=0.000000D+00 E= 2.512205D+00
MO Center= 3.2D-01, -3.5D-01, 4.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.602513 9 C s 159 -5.690676 6 C s
188 -4.811537 7 C s 68 -3.800617 3 O s
184 -3.676849 7 C s 220 3.198042 8 C pz
130 -2.897456 5 C s 155 -2.854560 6 C s
242 2.768171 9 C s 217 2.572443 8 C s
Vector 437 Occ=0.000000D+00 E= 2.513497D+00
MO Center= -5.6D-01, 6.8D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.911800 4 C s 184 -3.195816 7 C s
188 -2.974039 7 C s 271 2.981280 10 C s
273 -2.805334 10 C py 68 -2.698669 3 O s
246 2.666443 9 C s 274 2.621989 10 C pz
155 -2.484102 6 C s 42 2.047652 2 C pz
Vector 438 Occ=0.000000D+00 E= 2.522149D+00
MO Center= -1.5D-01, 4.4D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.914661 5 C s 68 3.033661 3 O s
41 2.969127 2 C py 242 2.751501 9 C s
274 2.509038 10 C pz 97 -2.467326 4 C s
129 2.168730 5 C pz 652 -2.079126 23 F s
329 -1.989054 12 F s 536 -1.821755 19 F s
Vector 439 Occ=0.000000D+00 E= 2.529244D+00
MO Center= -3.3D-02, -2.2D-01, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.777703 9 C s 129 -2.652713 5 C pz
185 -2.264219 7 C px 126 2.163853 5 C s
184 -2.086028 7 C s 619 -1.935982 22 F s
536 1.882007 19 F s 623 -1.865062 22 F s
187 -1.700388 7 C pz 99 1.681091 4 C py
Vector 440 Occ=0.000000D+00 E= 2.544231D+00
MO Center= -5.9D-01, 6.0D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.917443 9 C s 213 4.146827 8 C s
159 -3.588095 6 C s 217 2.858526 8 C s
188 -2.757890 7 C s 220 2.478978 8 C pz
242 2.460967 9 C s 387 -2.300346 14 F s
68 -2.212352 3 O s 214 2.174206 8 C px
Vector 441 Occ=0.000000D+00 E= 2.555139D+00
MO Center= 5.0D-01, -1.7D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.218901 7 C s 155 4.140713 6 C s
97 -3.319862 4 C s 213 -2.847454 8 C s
41 -2.047314 2 C py 39 2.006163 2 C s
68 -2.014538 3 O s 99 2.002767 4 C py
273 1.842298 10 C py 300 1.605181 11 F s
Vector 442 Occ=0.000000D+00 E= 2.559356D+00
MO Center= 6.0D-01, -6.0D-01, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.389780 4 C s 155 -5.632494 6 C s
157 -3.892440 6 C py 101 3.553565 4 C s
184 3.560148 7 C s 158 -3.053961 6 C pz
681 -2.928366 24 F s 98 -2.689302 4 C px
561 -2.631280 20 F s 128 -2.495054 5 C py
Vector 443 Occ=0.000000D+00 E= 2.569738D+00
MO Center= -2.6D-01, 1.4D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.525217 7 C s 97 4.462866 4 C s
155 -4.064989 6 C s 245 -2.942209 9 C pz
416 -2.348549 15 F s 242 -2.097250 9 C s
43 -1.996591 2 C s 213 1.981354 8 C s
358 -1.858372 13 F s 151 1.624236 6 C s
Vector 444 Occ=0.000000D+00 E= 2.578156D+00
MO Center= 6.7D-01, -3.6D-01, 1.5D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.281327 5 C s 155 -5.177682 6 C s
246 -3.220994 9 C s 158 2.939593 6 C pz
68 -2.809901 3 O s 590 -2.766478 21 F s
213 2.397839 8 C s 706 2.228438 25 F s
561 2.075245 20 F s 565 1.932505 20 F s
Vector 445 Occ=0.000000D+00 E= 2.604846D+00
MO Center= 4.9D-01, -3.6D-01, 4.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.384546 5 C s 129 3.247891 5 C pz
97 -2.710393 4 C s 214 2.568166 8 C px
39 -2.546646 2 C s 184 -2.544915 7 C s
98 2.233127 4 C px 619 2.213516 22 F s
246 2.088068 9 C s 186 -1.974793 7 C py
Vector 446 Occ=0.000000D+00 E= 2.611859D+00
MO Center= -2.1D-01, -6.4D-01, 5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.687345 7 C s 186 -3.196935 7 C py
185 -3.002157 7 C px 503 -2.995887 18 F s
507 -2.621356 18 F s 155 -2.364596 6 C s
242 2.278388 9 C s 532 2.151719 19 F s
68 -2.106655 3 O s 217 2.005750 8 C s
Vector 447 Occ=0.000000D+00 E= 2.624154D+00
MO Center= -4.1D-02, 1.4D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 3.016251 6 C pz 157 2.427978 6 C py
215 -2.372709 8 C py 590 -2.340489 21 F s
561 2.239139 20 F s 101 2.100594 4 C s
271 2.086217 10 C s 565 1.952638 20 F s
214 -1.932586 8 C px 242 1.872841 9 C s
Vector 448 Occ=0.000000D+00 E= 2.633588D+00
MO Center= -2.5D-01, -9.1D-02, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.936227 9 C s 271 -2.949645 10 C s
101 2.787867 4 C s 246 -2.622450 9 C s
155 2.419136 6 C s 503 2.199239 18 F s
185 2.174587 7 C px 187 2.113086 7 C pz
536 -1.923046 19 F s 275 1.907847 10 C s
Vector 449 Occ=0.000000D+00 E= 2.641430D+00
MO Center= 3.6D-01, -1.1D+00, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.980409 5 C s 155 -14.697954 6 C s
101 -4.464991 4 C s 151 4.244453 6 C s
122 -4.109298 5 C s 128 3.726444 5 C py
156 -3.396757 6 C px 174 2.613968 6 C dzz
145 -2.568977 5 C dzz 172 2.487540 6 C dyy
Vector 450 Occ=0.000000D+00 E= 2.670443D+00
MO Center= -7.5D-01, 4.9D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.726751 10 C s 155 -3.176622 6 C s
275 -3.186853 10 C s 246 2.940501 9 C s
130 2.596271 5 C s 97 2.515631 4 C s
214 2.504123 8 C px 267 -2.284811 10 C s
213 -2.216564 8 C s 272 2.179136 10 C px
Vector 451 Occ=0.000000D+00 E= 2.675665D+00
MO Center= 9.3D-01, -1.2D-01, 1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.763212 5 C s 43 5.540326 2 C s
159 -5.466325 6 C s 217 4.519578 8 C s
155 -3.106949 6 C s 213 2.626961 8 C s
126 2.583918 5 C s 39 2.486723 2 C s
10 2.292666 1 O s 619 -2.189570 22 F s
Vector 452 Occ=0.000000D+00 E= 2.689306D+00
MO Center= 3.2D-01, 1.3D-02, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.867591 9 C s 184 3.915521 7 C s
43 -3.450194 2 C s 271 -3.441767 10 C s
159 3.205812 6 C s 213 -2.931854 8 C s
246 -2.665781 9 C s 215 -2.469595 8 C py
188 2.360235 7 C s 238 -2.359185 9 C s
Vector 453 Occ=0.000000D+00 E= 2.713867D+00
MO Center= -2.0D-01, 4.6D-02, -5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.530733 8 C s 184 -15.650593 7 C s
242 -9.362226 9 C s 155 9.068708 6 C s
209 -4.774287 8 C s 185 -4.594691 7 C px
180 4.473971 7 C s 215 3.739750 8 C py
216 3.475036 8 C pz 43 -3.112859 2 C s
Vector 454 Occ=0.000000D+00 E= 2.732047D+00
MO Center= 5.8D-01, -5.1D-02, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.018194 9 C s 97 4.920724 4 C s
275 -4.174076 10 C s 184 -3.158614 7 C s
188 -2.856050 7 C s 271 2.727533 10 C s
101 -2.703019 4 C s 39 -2.536569 2 C s
98 -2.409456 4 C px 158 -2.162803 6 C pz
Vector 455 Occ=0.000000D+00 E= 2.786912D+00
MO Center= 6.4D-01, 3.4D-02, 1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.859191 7 C s 157 -4.137081 6 C py
155 -3.833407 6 C s 213 -3.030902 8 C s
39 2.334971 2 C s 561 -2.269141 20 F s
10 -2.232179 1 O s 151 2.080280 6 C s
271 2.076705 10 C s 275 -2.033638 10 C s
Vector 456 Occ=0.000000D+00 E= 2.801648D+00
MO Center= 1.7D-01, -1.8D-02, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.875326 4 C s 246 4.804571 9 C s
126 -4.449942 5 C s 188 -3.460392 7 C s
130 2.797738 5 C s 217 -2.426421 8 C s
93 -2.167180 4 C s 445 -2.136242 16 F s
122 2.121452 5 C s 157 -2.127119 6 C py
Vector 457 Occ=0.000000D+00 E= 2.828494D+00
MO Center= -2.3D-01, 4.1D-01, -1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.370699 9 C s 97 -4.315510 4 C s
126 2.258679 5 C s 39 2.229823 2 C s
188 -2.096697 7 C s 445 -2.065736 16 F s
93 1.991378 4 C s 98 1.982683 4 C px
215 1.950104 8 C py 271 1.921373 10 C s
Vector 458 Occ=0.000000D+00 E= 2.848862D+00
MO Center= -3.3D-01, -1.5D-01, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.475874 4 C s 155 3.149026 6 C s
213 -2.812787 8 C s 156 2.244246 6 C px
126 -2.078886 5 C s 243 1.927433 9 C px
416 -1.924576 15 F s 159 -1.843470 6 C s
184 1.847614 7 C s 228 1.804503 8 C dxy
Vector 459 Occ=0.000000D+00 E= 2.897750D+00
MO Center= 1.4D-01, -3.1D-01, 6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.113266 6 C s 246 -3.779144 9 C s
39 2.853714 2 C s 97 -2.602347 4 C s
98 2.341390 4 C px 159 2.297605 6 C s
706 -2.213272 25 F s 14 -2.051493 1 O s
217 -2.055135 8 C s 188 1.937263 7 C s
Vector 460 Occ=0.000000D+00 E= 2.918159D+00
MO Center= 5.3D-01, -4.2D-01, 1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.066253 6 C s 101 5.675900 4 C s
126 -4.677257 5 C s 184 -4.528241 7 C s
157 3.406832 6 C py 39 -3.141902 2 C s
10 2.700022 1 O s 159 -2.574103 6 C s
156 2.533638 6 C px 127 2.456618 5 C px
Vector 461 Occ=0.000000D+00 E= 2.932878D+00
MO Center= 7.3D-01, -2.3D-01, 8.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.329351 8 C s 184 -3.440439 7 C s
271 -1.960886 10 C s 561 1.942509 20 F s
155 1.921852 6 C s 157 1.870984 6 C py
532 -1.673150 19 F s 130 -1.647144 5 C s
159 -1.621800 6 C s 216 1.550529 8 C pz
Vector 462 Occ=0.000000D+00 E= 2.957542D+00
MO Center= 1.7D-01, -2.8D-02, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.955518 4 C s 184 -2.486707 7 C s
217 -2.444043 8 C s 186 2.424755 7 C py
532 -2.044100 19 F s 188 -2.021006 7 C s
271 -1.949882 10 C s 648 1.948773 23 F s
128 1.825955 5 C py 191 -1.761610 7 C pz
Vector 463 Occ=0.000000D+00 E= 2.958402D+00
MO Center= -5.6D-02, -2.8D-01, -3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.622105 2 C s 245 -1.625826 9 C pz
128 1.583950 5 C py 536 1.582373 19 F s
387 1.530110 14 F s 445 1.535905 16 F s
246 -1.411014 9 C s 300 -1.368556 11 F s
203 1.344485 7 C dzz 229 1.327751 8 C dxz
Vector 464 Occ=0.000000D+00 E= 2.981473D+00
MO Center= 2.1D-01, -2.5D-01, 7.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.287521 1 O s 213 2.546599 8 C s
101 2.252475 4 C s 215 2.071923 8 C py
187 1.773564 7 C pz 474 1.703580 17 F s
231 -1.633564 8 C dyz 68 1.579072 3 O s
97 1.451261 4 C s 186 -1.448030 7 C py
Vector 465 Occ=0.000000D+00 E= 3.011304D+00
MO Center= -6.8D-01, 6.5D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.552378 4 C s 10 2.306765 1 O s
213 -2.259969 8 C s 155 2.239544 6 C s
258 -2.147413 9 C dxz 188 -2.099841 7 C s
246 2.065935 9 C s 187 -2.051474 7 C pz
101 1.884236 4 C s 130 1.816962 5 C s
Vector 466 Occ=0.000000D+00 E= 3.030293D+00
MO Center= -3.7D-01, 2.5D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.200867 4 C s 101 2.595575 4 C s
10 2.453927 1 O s 242 2.420838 9 C s
158 1.784508 6 C pz 244 -1.545165 9 C py
184 1.488403 7 C s 213 -1.412953 8 C s
258 1.411929 9 C dxz 245 1.312798 9 C pz
Vector 467 Occ=0.000000D+00 E= 3.048225D+00
MO Center= -7.5D-01, 5.6D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.692809 4 C s 188 -3.125517 7 C s
213 2.930030 8 C s 101 2.194004 4 C s
217 -2.122775 8 C s 130 1.837879 5 C s
39 -1.820592 2 C s 275 1.783149 10 C s
216 1.533037 8 C pz 257 1.540055 9 C dxy
Vector 468 Occ=0.000000D+00 E= 3.093619D+00
MO Center= 6.1D-01, -1.7D-01, 2.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.559557 3 O s 213 -3.843894 8 C s
10 -2.903381 1 O s 43 2.432066 2 C s
82 -2.040267 3 O dxx 41 1.973362 2 C py
42 -1.945400 2 C pz 87 -1.914944 3 O dzz
85 -1.891619 3 O dyy 184 1.765874 7 C s
Vector 469 Occ=0.000000D+00 E= 3.121000D+00
MO Center= 4.3D-01, 4.9D-01, 2.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.672549 1 O s 159 -4.971461 6 C s
68 -4.719346 3 O s 43 4.495920 2 C s
14 -3.933556 1 O s 101 3.830146 4 C s
155 2.994992 6 C s 130 -2.823229 5 C s
41 -2.660850 2 C py 188 -2.300720 7 C s
Vector 470 Occ=0.000000D+00 E= 3.135047D+00
MO Center= 7.7D-01, -7.7D-02, 2.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.416139 2 C s 68 7.685659 3 O s
101 -4.925574 4 C s 10 3.574825 1 O s
14 -3.502504 1 O s 246 3.425175 9 C s
188 -3.396921 7 C s 155 -3.293013 6 C s
72 -3.127299 3 O s 104 -2.363386 4 C pz
Vector 471 Occ=0.000000D+00 E= 3.169136D+00
MO Center= 4.2D-03, 1.1D-02, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.343378 5 C s 155 -3.148440 6 C s
39 -2.726980 2 C s 184 -2.190728 7 C s
127 -2.151925 5 C px 706 2.137208 25 F s
156 -2.082521 6 C px 503 -2.002093 18 F s
10 -1.884353 1 O s 97 1.844475 4 C s
Vector 472 Occ=0.000000D+00 E= 3.230670D+00
MO Center= -4.7D-02, -3.1D-01, 7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.030841 2 C s 217 -2.470109 8 C s
246 2.146145 9 C s 101 -2.015514 4 C s
39 1.658422 2 C s 159 1.448770 6 C s
214 -1.446146 8 C px 271 -1.425357 10 C s
130 1.337851 5 C s 445 1.344470 16 F s
Vector 473 Occ=0.000000D+00 E= 3.245508D+00
MO Center= -3.4D-02, -1.7D-01, 3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.554654 7 C s 216 -2.243554 8 C pz
155 -1.685698 6 C s 185 1.685028 7 C px
43 -1.527609 2 C s 358 -1.449507 13 F s
387 -1.265580 14 F s 416 -1.225207 15 F s
126 1.179477 5 C s 244 1.163972 9 C py
Vector 474 Occ=0.000000D+00 E= 3.261184D+00
MO Center= 6.6D-02, -4.6D-02, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.367228 2 C s 43 2.121409 2 C s
246 -2.071094 9 C s 130 -1.595518 5 C s
188 1.516014 7 C s 416 1.496122 15 F s
97 -1.407466 4 C s 101 -1.078660 4 C s
536 -1.080869 19 F s 358 0.962362 13 F s
Vector 475 Occ=0.000000D+00 E= 3.265197D+00
MO Center= -2.6D-01, 4.0D-01, -5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.004710 5 C s 217 2.463763 8 C s
159 -2.117941 6 C s 130 -2.099795 5 C s
97 -1.899397 4 C s 242 -1.652677 9 C s
186 1.617263 7 C py 122 -1.526731 5 C s
39 -1.236554 2 C s 155 -1.211141 6 C s
Vector 476 Occ=0.000000D+00 E= 3.266785D+00
MO Center= 8.3D-01, -8.1D-02, 2.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.324238 5 C s 155 -3.426125 6 C s
159 -2.845203 6 C s 130 -1.933676 5 C s
101 1.854992 4 C s 217 1.807945 8 C s
68 1.667145 3 O s 43 1.461035 2 C s
128 1.339347 5 C py 127 -1.329156 5 C px
Vector 477 Occ=0.000000D+00 E= 3.287942D+00
MO Center= -1.1D-01, -2.3D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.581236 8 C s 39 2.398642 2 C s
214 -2.102009 8 C px 188 -1.761455 7 C s
246 1.597334 9 C s 101 1.547355 4 C s
184 -1.508770 7 C s 445 1.460040 16 F s
43 -1.439621 2 C s 449 1.411794 16 F s
Vector 478 Occ=0.000000D+00 E= 3.300335D+00
MO Center= -5.7D-01, 4.8D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.375055 7 C s 271 -1.605159 10 C s
416 1.558743 15 F s 329 1.423823 12 F s
126 -1.370736 5 C s 246 -1.324739 9 C s
242 1.279229 9 C s 39 1.253143 2 C s
387 1.228793 14 F s 648 -1.217047 23 F s
Vector 479 Occ=0.000000D+00 E= 3.311330D+00
MO Center= -3.9D-02, 1.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.111913 7 C s 97 -2.066199 4 C s
126 1.987590 5 C s 101 1.855736 4 C s
43 -1.435135 2 C s 273 1.419264 10 C py
155 -1.411757 6 C s 39 1.340339 2 C s
300 1.342882 11 F s 180 -1.241630 7 C s
Vector 480 Occ=0.000000D+00 E= 3.325335D+00
MO Center= -5.2D-01, 2.2D-01, -7.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.112955 10 C s 155 1.723213 6 C s
289 1.680346 10 C dyz 242 -1.637447 9 C s
130 1.582158 5 C s 358 1.324650 13 F s
185 1.252078 7 C px 246 1.225340 9 C s
273 -1.202601 10 C py 215 1.180414 8 C py
Vector 481 Occ=0.000000D+00 E= 3.351644D+00
MO Center= 2.5D-01, -1.1D-01, 9.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.643508 4 C s 39 2.314462 2 C s
213 -2.240913 8 C s 128 -2.061829 5 C py
126 -1.929592 5 C s 100 -1.869134 4 C pz
43 -1.737463 2 C s 271 1.674775 10 C s
97 1.651597 4 C s 155 1.648632 6 C s
Vector 482 Occ=0.000000D+00 E= 3.359265D+00
MO Center= -1.6D-01, 1.3D-02, -2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.115576 7 C s 97 -2.573937 4 C s
155 -1.972455 6 C s 180 -1.696999 7 C s
101 -1.651235 4 C s 43 1.599921 2 C s
246 1.606291 9 C s 68 1.479888 3 O s
213 -1.406146 8 C s 590 1.345668 21 F s
Vector 483 Occ=0.000000D+00 E= 3.373019D+00
MO Center= 7.1D-02, 3.9D-02, 7.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.170688 5 C s 97 -3.165031 4 C s
184 3.123621 7 C s 155 -2.916395 6 C s
242 2.688004 9 C s 10 -2.387401 1 O s
43 -2.271887 2 C s 188 2.162568 7 C s
213 -2.003706 8 C s 98 1.794016 4 C px
Vector 484 Occ=0.000000D+00 E= 3.391002D+00
MO Center= 2.2D-01, -1.6D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.624958 4 C s 39 3.549167 2 C s
97 -2.280832 4 C s 503 -2.042825 18 F s
43 1.961728 2 C s 184 1.969997 7 C s
242 -1.909876 9 C s 561 -1.884248 20 F s
532 -1.782980 19 F s 706 -1.601117 25 F s
Vector 485 Occ=0.000000D+00 E= 3.405745D+00
MO Center= -2.9D-01, 2.9D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.237537 8 C s 287 1.920492 10 C dxz
39 1.791165 2 C s 243 1.745795 9 C px
286 1.466452 10 C dxy 275 -1.387795 10 C s
112 1.333588 4 C dxy 157 -1.264296 6 C py
159 -1.258034 6 C s 101 1.185267 4 C s
Vector 486 Occ=0.000000D+00 E= 3.431901D+00
MO Center= -6.5D-01, 3.6D-01, -6.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.399263 10 C dxz 245 -2.251753 9 C pz
217 2.190625 8 C s 10 -1.945043 1 O s
97 -1.861735 4 C s 130 -1.708160 5 C s
242 -1.640840 9 C s 184 1.486690 7 C s
271 1.478838 10 C s 286 1.444820 10 C dxy
Vector 487 Occ=0.000000D+00 E= 3.437415D+00
MO Center= -1.5D+00, 1.0D+00, -2.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.455005 9 C s 275 -2.220990 10 C s
272 1.952117 10 C px 286 1.869861 10 C dxy
101 -1.845480 4 C s 39 1.733838 2 C s
285 1.446337 10 C dxx 43 1.414854 2 C s
126 -1.365432 5 C s 238 -1.029430 9 C s
Vector 488 Occ=0.000000D+00 E= 3.452233D+00
MO Center= 7.3D-01, 1.2D-01, 1.7D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.734423 2 C s 10 4.372767 1 O s
43 4.366203 2 C s 68 -4.028736 3 O s
126 -3.366637 5 C s 41 -3.009106 2 C py
130 -2.978207 5 C s 100 -2.791680 4 C pz
101 -2.310757 4 C s 184 1.987481 7 C s
Vector 489 Occ=0.000000D+00 E= 3.466851D+00
MO Center= -8.3D-01, 7.9D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.428885 10 C px 243 3.367738 9 C px
10 3.046548 1 O s 271 2.851230 10 C s
68 -2.394339 3 O s 274 1.924889 10 C pz
286 -1.851243 10 C dxy 275 -1.799105 10 C s
217 1.774892 8 C s 256 -1.762239 9 C dxx
Vector 490 Occ=0.000000D+00 E= 3.493821D+00
MO Center= -4.9D-01, 2.4D-01, -9.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.810896 9 C s 213 2.308135 8 C s
188 -2.258410 7 C s 242 2.113797 9 C s
474 -2.091078 17 F s 187 1.785781 7 C pz
158 1.600378 6 C pz 271 -1.557914 10 C s
130 1.537625 5 C s 10 1.528902 1 O s
Vector 491 Occ=0.000000D+00 E= 3.509163D+00
MO Center= 1.1D+00, 5.1D-03, 2.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.815213 4 C s 39 6.392753 2 C s
101 -4.508522 4 C s 159 3.913759 6 C s
10 -3.654116 1 O s 98 3.304344 4 C px
126 3.032102 5 C s 155 2.642847 6 C s
128 2.621324 5 C py 42 -2.225868 2 C pz
Vector 492 Occ=0.000000D+00 E= 3.519206D+00
MO Center= 1.4D-01, -4.3D-02, -4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.982099 9 C s 158 2.286131 6 C pz
215 -2.249206 8 C py 216 2.163411 8 C pz
246 -2.157817 9 C s 244 -2.063373 9 C py
260 -2.017249 9 C dyz 245 1.954270 9 C pz
97 -1.778444 4 C s 156 1.765260 6 C px
Vector 493 Occ=0.000000D+00 E= 3.535603D+00
MO Center= 6.4D-01, -7.2D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.023106 9 C s 10 3.872382 1 O s
68 -3.545413 3 O s 101 2.366305 4 C s
97 2.342347 4 C s 188 -2.232553 7 C s
43 -2.074400 2 C s 42 2.025012 2 C pz
57 -1.908962 2 C dyz 159 -1.819586 6 C s
Vector 494 Occ=0.000000D+00 E= 3.543898D+00
MO Center= 6.0D-01, -4.6D-01, 8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.193039 1 O s 100 2.465843 4 C pz
158 2.385939 6 C pz 39 -2.254512 2 C s
99 2.137072 4 C py 213 2.127002 8 C s
246 -1.947028 9 C s 129 1.893602 5 C pz
127 1.879054 5 C px 114 -1.754506 4 C dyy
Vector 495 Occ=0.000000D+00 E= 3.553466D+00
MO Center= 8.7D-01, -4.3D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.345014 1 O s 155 4.930747 6 C s
100 3.910003 4 C pz 126 -3.689442 5 C s
101 3.414078 4 C s 68 -3.297804 3 O s
97 3.305860 4 C s 39 -2.938319 2 C s
42 2.916536 2 C pz 188 -2.800405 7 C s
Vector 496 Occ=0.000000D+00 E= 3.554175D+00
MO Center= 4.4D-01, -4.8D-02, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.094705 1 O s 187 -2.780523 7 C pz
97 2.728831 4 C s 155 2.636786 6 C s
68 -2.315927 3 O s 42 2.204269 2 C pz
246 2.031312 9 C s 184 -1.952537 7 C s
129 -1.914838 5 C pz 242 -1.564804 9 C s
Vector 497 Occ=0.000000D+00 E= 3.557556D+00
MO Center= 2.8D-01, 2.1D-02, -1.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.287583 6 C s 242 -3.626685 9 C s
43 3.319823 2 C s 216 -3.174088 8 C pz
245 -3.068122 9 C pz 127 2.681756 5 C px
39 -2.657619 2 C s 187 -2.521911 7 C pz
186 2.081310 7 C py 329 1.913891 12 F s
Vector 498 Occ=0.000000D+00 E= 3.586486D+00
MO Center= 9.8D-04, -2.5D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.504250 7 C s 213 -5.374110 8 C s
187 -3.419085 7 C pz 216 -3.232948 8 C pz
159 2.890571 6 C s 101 -2.087213 4 C s
217 -2.038401 8 C s 130 1.925222 5 C s
201 -1.911585 7 C dyy 648 -1.773142 23 F s
Vector 499 Occ=0.000000D+00 E= 3.609719D+00
MO Center= 3.5D-01, -4.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.702816 6 C s 68 -2.671027 3 O s
126 -2.330077 5 C s 141 2.092491 5 C dxy
156 1.938887 6 C px 10 1.662172 1 O s
159 1.526329 6 C s 229 1.457081 8 C dxz
258 -1.454887 9 C dxz 174 -1.443820 6 C dzz
Vector 500 Occ=0.000000D+00 E= 3.620114D+00
MO Center= -3.0D-01, 3.0D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.185835 9 C s 188 -2.759465 7 C s
126 2.484859 5 C s 101 -2.408146 4 C s
187 -2.001206 7 C pz 43 1.793064 2 C s
158 -1.769245 6 C pz 220 1.731468 8 C pz
185 -1.540172 7 C px 258 -1.515658 9 C dxz
Vector 501 Occ=0.000000D+00 E= 3.630801D+00
MO Center= 8.0D-01, -2.6D-01, 1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.020088 6 C s 101 2.634093 4 C s
97 -2.253206 4 C s 159 -2.124048 6 C s
127 1.839277 5 C px 242 -1.784558 9 C s
116 -1.697901 4 C dzz 186 1.478824 7 C py
128 1.441893 5 C py 39 1.432175 2 C s
Vector 502 Occ=0.000000D+00 E= 3.639059D+00
MO Center= 7.7D-02, -1.8D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.682381 5 C s 213 -3.484439 8 C s
202 -2.374278 7 C dyz 187 -2.168346 7 C pz
127 -2.121885 5 C px 158 -1.974285 6 C pz
271 1.883801 10 C s 141 -1.761434 5 C dxy
216 -1.765970 8 C pz 387 1.695684 14 F s
Vector 503 Occ=0.000000D+00 E= 3.642089D+00
MO Center= 7.1D-01, -4.6D-01, 9.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.996320 6 C s 184 -2.741528 7 C s
129 2.132087 5 C pz 213 1.884627 8 C s
112 -1.855854 4 C dxy 115 1.836589 4 C dyz
140 -1.615250 5 C dxx 97 -1.555491 4 C s
156 1.553116 6 C px 127 1.474736 5 C px
Vector 504 Occ=0.000000D+00 E= 3.653973D+00
MO Center= 3.3D-01, 6.5D-02, 7.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.751330 6 C s 246 -4.303878 9 C s
126 -4.058816 5 C s 43 -3.732829 2 C s
101 3.149297 4 C s 184 3.050651 7 C s
156 2.724618 6 C px 68 -2.638609 3 O s
216 -2.549196 8 C pz 242 -2.366596 9 C s
Vector 505 Occ=0.000000D+00 E= 3.677190D+00
MO Center= 1.3D-01, -1.8D-01, 7.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.039313 9 C s 155 3.491866 6 C s
188 -2.926589 7 C s 214 2.933991 8 C px
213 -2.574814 8 C s 126 -2.505150 5 C s
217 -2.490671 8 C s 127 2.313465 5 C px
130 2.275539 5 C s 474 2.008409 17 F s
Vector 506 Occ=0.000000D+00 E= 3.697571D+00
MO Center= 1.1D-01, -2.1D-01, 8.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.863690 9 C s 213 4.471455 8 C s
188 -3.815631 7 C s 275 -2.501341 10 C s
130 2.224739 5 C s 43 -2.171053 2 C s
200 2.136410 7 C dxz 187 2.083875 7 C pz
115 1.885819 4 C dyz 274 -1.863578 10 C pz
Vector 507 Occ=0.000000D+00 E= 3.714536D+00
MO Center= 2.0D-01, -1.5D-01, 6.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.523070 7 C s 217 -3.911069 8 C s
157 -3.237200 6 C py 246 3.011165 9 C s
130 2.771294 5 C s 101 -2.376629 4 C s
229 2.329180 8 C dxz 68 2.208647 3 O s
155 -2.089761 6 C s 10 -2.078138 1 O s
Vector 508 Occ=0.000000D+00 E= 3.722196D+00
MO Center= -1.4D-01, -5.5D-02, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.265092 8 C s 217 -3.817346 8 C s
184 -3.565087 7 C s 130 3.259844 5 C s
188 -3.220286 7 C s 216 3.045736 8 C pz
387 -3.026863 14 F s 416 2.790020 15 F s
39 -2.603419 2 C s 474 2.249670 17 F s
Vector 509 Occ=0.000000D+00 E= 3.751186D+00
MO Center= 4.8D-02, -5.2D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.979423 9 C s 275 -3.447490 10 C s
171 3.274795 6 C dxz 159 -2.783382 6 C s
561 -2.758859 20 F s 185 2.610943 7 C px
126 -2.320447 5 C s 217 2.274342 8 C s
187 -2.258189 7 C pz 155 2.220275 6 C s
Vector 510 Occ=0.000000D+00 E= 3.778052D+00
MO Center= 4.5D-01, -4.4D-02, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.879004 7 C s 231 -2.675075 8 C dyz
170 2.493030 6 C dxy 39 1.834414 2 C s
97 -1.653431 4 C s 257 1.622449 9 C dxy
126 -1.601643 5 C s 141 1.556747 5 C dxy
202 -1.561537 7 C dyz 416 1.539415 15 F s
Vector 511 Occ=0.000000D+00 E= 3.806211D+00
MO Center= 4.7D-01, 9.4D-01, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.444521 4 C s 155 3.173569 6 C s
97 2.345537 4 C s 271 -2.270039 10 C s
474 1.998572 17 F s 445 -1.944752 16 F s
184 -1.797195 7 C s 68 -1.752046 3 O s
42 1.660024 2 C pz 532 -1.544314 19 F s
Vector 512 Occ=0.000000D+00 E= 3.827807D+00
MO Center= 1.8D-01, 1.8D-01, 7.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.495227 8 C s 130 -4.418217 5 C s
590 -3.518778 21 F s 159 -3.455092 6 C s
561 3.169308 20 F s 188 2.701902 7 C s
246 -2.686108 9 C s 157 2.644183 6 C py
101 2.372827 4 C s 202 2.262928 7 C dyz
Vector 513 Occ=0.000000D+00 E= 3.860362D+00
MO Center= 7.2D-02, 5.7D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.321973 9 C s 155 -2.539065 6 C s
202 -2.236867 7 C dyz 358 -2.196465 13 F s
289 -2.151577 10 C dyz 275 -2.072283 10 C s
188 -2.050549 7 C s 590 2.055566 21 F s
187 1.968842 7 C pz 57 1.891816 2 C dyz
Vector 514 Occ=0.000000D+00 E= 3.923895D+00
MO Center= -4.4D-02, -7.1D-02, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.968805 9 C s 159 -3.369107 6 C s
329 3.360112 12 F s 217 3.093850 8 C s
619 -2.371036 22 F s 648 2.262449 23 F s
188 -2.208999 7 C s 191 2.137341 7 C pz
144 2.089586 5 C dyz 220 1.873520 8 C pz
Vector 515 Occ=0.000000D+00 E= 3.934952D+00
MO Center= -8.6D-01, 7.3D-01, -1.6D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.758856 13 F s 300 -4.258892 11 F s
416 2.835339 15 F s 387 -2.549952 14 F s
273 -2.383196 10 C py 677 -2.320010 24 F s
130 -2.098249 5 C s 532 -1.992172 19 F s
217 1.965503 8 C s 99 1.907917 4 C py
Vector 516 Occ=0.000000D+00 E= 3.952335D+00
MO Center= -1.5D+00, 7.1D-01, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.764727 12 F s 300 -4.703735 11 F s
101 -2.422446 4 C s 333 -1.692793 12 F s
214 -1.674336 8 C px 155 -1.638155 6 C s
358 -1.505486 13 F s 532 -1.436196 19 F s
346 -1.348341 12 F dyy 270 -1.336195 10 C pz
Vector 517 Occ=0.000000D+00 E= 3.962106D+00
MO Center= -4.8D-01, 4.4D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.138680 13 F s 97 -3.076053 4 C s
416 2.465757 15 F s 677 2.340856 24 F s
300 -2.287950 11 F s 99 -2.038118 4 C py
706 -1.997693 25 F s 532 1.937360 19 F s
503 -1.912782 18 F s 242 -1.889110 9 C s
Vector 518 Occ=0.000000D+00 E= 4.004312D+00
MO Center= 1.1D+00, -4.3D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
677 4.887372 24 F s 706 -3.805946 25 F s
126 3.253038 5 C s 590 3.264986 21 F s
445 -3.047126 16 F s 619 -2.686365 22 F s
561 -2.284706 20 F s 39 1.930201 2 C s
217 -1.531611 8 C s 681 -1.336459 24 F s
Vector 519 Occ=0.000000D+00 E= 4.020511D+00
MO Center= -1.4D-01, -4.2D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 3.664413 20 F s 619 -3.576661 22 F s
474 3.469340 17 F s 300 3.337075 11 F s
387 -2.766945 14 F s 706 -2.750100 25 F s
503 -2.686232 18 F s 648 2.623018 23 F s
532 -2.409486 19 F s 213 -2.320383 8 C s
Vector 520 Occ=0.000000D+00 E= 4.044282D+00
MO Center= 1.1D+00, -1.4D-01, 1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.346461 4 C s 706 -5.079251 25 F s
97 4.986191 4 C s 246 4.499695 9 C s
648 3.661028 23 F s 275 -2.722310 10 C s
184 -2.577844 7 C s 159 2.555691 6 C s
126 -2.541010 5 C s 155 2.441703 6 C s
Vector 521 Occ=0.000000D+00 E= 4.049108D+00
MO Center= -6.9D-01, 8.0D-01, -1.8D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.673952 10 C s 358 -4.583331 13 F s
416 4.309890 15 F s 242 -3.580816 9 C s
275 -3.391328 10 C s 246 3.148583 9 C s
300 -3.103463 11 F s 445 2.658908 16 F s
184 2.394210 7 C s 474 -2.273147 17 F s
Vector 522 Occ=0.000000D+00 E= 4.056209D+00
MO Center= 1.3D-01, -1.5D-01, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
619 4.692976 22 F s 155 3.551294 6 C s
503 -3.431942 18 F s 532 3.159536 19 F s
329 2.499208 12 F s 474 2.413205 17 F s
590 -2.377652 21 F s 387 -2.234906 14 F s
706 -1.977398 25 F s 126 -1.849897 5 C s
Vector 523 Occ=0.000000D+00 E= 4.067477D+00
MO Center= 3.6D-01, 2.7D-01, -7.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 4.968967 16 F s 706 -3.247083 25 F s
217 -3.109962 8 C s 474 -3.016894 17 F s
159 2.879131 6 C s 416 -2.622015 15 F s
619 2.573714 22 F s 387 2.330560 14 F s
97 2.196594 4 C s 126 -2.196792 5 C s
Vector 524 Occ=0.000000D+00 E= 4.081733D+00
MO Center= 8.8D-01, 6.2D-01, 1.9D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 3.008515 23 F s 97 -2.721071 4 C s
126 -2.649807 5 C s 155 -2.000778 6 C s
445 -1.995194 16 F s 706 1.886729 25 F s
728 -1.799877 26 H s 39 1.744892 2 C s
213 1.536001 8 C s 619 -1.448346 22 F s
Vector 525 Occ=0.000000D+00 E= 4.104872D+00
MO Center= -8.1D-01, 5.0D-01, -1.7D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.857759 15 F s 300 4.566342 11 F s
246 4.121183 9 C s 329 2.977234 12 F s
188 -2.746596 7 C s 503 2.562889 18 F s
271 -2.352355 10 C s 532 -2.324998 19 F s
101 -2.249917 4 C s 474 -1.788027 17 F s
Vector 526 Occ=0.000000D+00 E= 4.124850D+00
MO Center= 8.0D-01, 8.2D-01, 2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.986662 4 C s 39 -3.102732 2 C s
677 -2.734545 24 F s 10 2.342157 1 O s
99 2.009586 4 C py 445 -1.891375 16 F s
532 1.885959 19 F s 57 1.800591 2 C dyz
681 -1.719417 24 F s 101 1.660429 4 C s
Vector 527 Occ=0.000000D+00 E= 4.126710D+00
MO Center= 1.2D-01, -4.7D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 4.881647 23 F s 474 -3.602541 17 F s
329 3.215269 12 F s 213 3.199186 8 C s
101 3.126630 4 C s 43 -3.063506 2 C s
97 -2.883238 4 C s 532 2.748623 19 F s
706 2.567464 25 F s 677 2.417149 24 F s
Vector 528 Occ=0.000000D+00 E= 4.144110D+00
MO Center= 1.8D-01, -5.4D-01, 9.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.435927 4 C s 561 -4.766932 20 F s
677 -3.878566 24 F s 590 3.429874 21 F s
184 2.556778 7 C s 126 -2.445735 5 C s
246 -2.079179 9 C s 648 1.982863 23 F s
503 -1.887891 18 F s 100 -1.770115 4 C pz
Vector 529 Occ=0.000000D+00 E= 4.164357D+00
MO Center= -6.5D-01, 8.8D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -5.045670 14 F s 242 5.011438 9 C s
184 -3.584326 7 C s 217 -3.561677 8 C s
275 3.102670 10 C s 155 2.863281 6 C s
416 -2.725098 15 F s 358 -2.540114 13 F s
503 2.150172 18 F s 246 -1.851726 9 C s
Vector 530 Occ=0.000000D+00 E= 4.188089D+00
MO Center= -5.3D-01, 1.4D-01, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.835031 4 C s 213 5.841391 8 C s
159 -4.205536 6 C s 155 -4.040604 6 C s
126 3.338872 5 C s 242 -3.020341 9 C s
217 2.923937 8 C s 474 -2.785935 17 F s
329 2.683270 12 F s 275 2.574534 10 C s
Vector 531 Occ=0.000000D+00 E= 4.204059D+00
MO Center= 7.7D-02, 2.3D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.185217 9 C s 155 -4.899751 6 C s
184 -3.439353 7 C s 503 3.431902 18 F s
126 3.266627 5 C s 532 3.131797 19 F s
387 -2.980777 14 F s 271 -2.838028 10 C s
217 -2.433015 8 C s 474 -2.442624 17 F s
Vector 532 Occ=0.000000D+00 E= 4.209822D+00
MO Center= 2.5D-01, -1.8D-01, 3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.831141 5 C s 184 -3.275772 7 C s
590 -2.713032 21 F s 619 -2.559631 22 F s
706 -2.367139 25 F s 155 2.314294 6 C s
97 -2.297723 4 C s 648 -2.277375 23 F s
387 -2.054987 14 F s 159 -1.743912 6 C s
Vector 533 Occ=0.000000D+00 E= 4.210175D+00
MO Center= -9.6D-01, 3.3D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.194290 8 C s 126 -3.143848 5 C s
101 3.093262 4 C s 648 2.609581 23 F s
159 -2.485056 6 C s 155 -2.165029 6 C s
130 -2.149799 5 C s 300 1.897635 11 F s
329 -1.815876 12 F s 184 1.730216 7 C s
Vector 534 Occ=0.000000D+00 E= 4.229879D+00
MO Center= -1.5D-01, -8.0D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.156465 5 C s 474 -4.093968 17 F s
590 -4.016761 21 F s 246 -3.812629 9 C s
561 -3.722439 20 F s 184 3.121358 7 C s
159 -3.067438 6 C s 565 2.885385 20 F s
130 -2.640550 5 C s 416 -2.364771 15 F s
Vector 535 Occ=0.000000D+00 E= 4.234521D+00
MO Center= 7.6D-01, -7.2D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.956569 4 C s 43 -5.970684 2 C s
130 4.038584 5 C s 648 4.044820 23 F s
706 3.609313 25 F s 652 -2.726588 23 F s
619 2.684858 22 F s 97 -2.459968 4 C s
213 2.442990 8 C s 623 -2.433052 22 F s
Vector 536 Occ=0.000000D+00 E= 4.248893D+00
MO Center= 2.1D-01, -3.9D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.917524 9 C s 101 -6.693831 4 C s
275 -5.650878 10 C s 130 4.865249 5 C s
188 -4.138197 7 C s 590 3.966202 21 F s
217 -3.474909 8 C s 648 3.410816 23 F s
503 -3.287855 18 F s 387 3.260753 14 F s
Vector 537 Occ=0.000000D+00 E= 4.249695D+00
MO Center= 3.2D-01, 1.3D-01, -6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.830865 9 C s 275 -8.071085 10 C s
213 -5.075739 8 C s 188 -4.533554 7 C s
130 4.317181 5 C s 590 -4.037674 21 F s
387 3.971412 14 F s 677 3.801789 24 F s
184 3.667789 7 C s 416 3.335610 15 F s
Vector 538 Occ=0.000000D+00 E= 4.280854D+00
MO Center= -9.9D-01, 7.6D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.002467 8 C s 188 6.174140 7 C s
275 -4.733853 10 C s 213 4.311977 8 C s
130 -3.149644 5 C s 101 -2.608663 4 C s
449 -2.486481 16 F s 219 2.345529 8 C py
190 -2.324329 7 C py 155 -2.292950 6 C s
Vector 539 Occ=0.000000D+00 E= 4.284880D+00
MO Center= -5.8D-01, -2.7D-02, -7.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.833428 6 C s 101 5.580802 4 C s
275 4.614322 10 C s 246 -4.472114 9 C s
503 -4.005518 18 F s 387 2.908184 14 F s
474 -2.336771 17 F s 43 -2.078057 2 C s
271 1.928861 10 C s 561 -1.934307 20 F s
Vector 540 Occ=0.000000D+00 E= 4.295901D+00
MO Center= 2.3D-01, -8.5D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.126651 6 C s 101 10.977942 4 C s
217 8.190895 8 C s 155 7.204435 6 C s
561 -5.551737 20 F s 188 -4.981200 7 C s
246 4.374579 9 C s 130 -4.187384 5 C s
126 -3.777479 5 C s 220 3.245197 8 C pz
Vector 541 Occ=0.000000D+00 E= 4.322783D+00
MO Center= -1.7D-01, 2.2D-02, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.523861 9 C s 445 -4.975114 16 F s
188 -4.745029 7 C s 101 -4.646451 4 C s
532 -4.110774 19 F s 561 4.065333 20 F s
275 -3.742362 10 C s 242 3.170173 9 C s
503 -3.152279 18 F s 97 2.926889 4 C s
Vector 542 Occ=0.000000D+00 E= 4.336950D+00
MO Center= -8.0D-02, -6.8D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.552050 9 C s 188 -4.230273 7 C s
155 -4.058875 6 C s 590 4.045200 21 F s
619 3.410258 22 F s 474 3.302371 17 F s
503 3.257711 18 F s 275 -2.945077 10 C s
561 -2.670444 20 F s 130 2.491531 5 C s
Vector 543 Occ=0.000000D+00 E= 4.350956D+00
MO Center= 4.0D-01, -4.1D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.269641 8 C s 159 -8.305664 6 C s
130 -5.990949 5 C s 246 4.965553 9 C s
619 -4.340668 22 F s 275 -3.845270 10 C s
387 3.634641 14 F s 590 -3.629273 21 F s
213 -3.502030 8 C s 101 3.410829 4 C s
Vector 544 Occ=0.000000D+00 E= 4.360230D+00
MO Center= 1.3D+00, 9.4D-02, 9.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.223961 4 C s 677 5.192220 24 F s
681 -5.186731 24 F s 159 -4.037282 6 C s
184 3.566898 7 C s 97 3.170224 4 C s
532 -3.050269 19 F s 648 2.969951 23 F s
445 -2.593062 16 F s 188 -2.182089 7 C s
Vector 545 Occ=0.000000D+00 E= 4.382037D+00
MO Center= 2.3D-01, 1.3D-01, -5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.708119 8 C s 184 -4.850692 7 C s
130 -4.139425 5 C s 159 -3.056048 6 C s
445 3.055865 16 F s 677 3.058781 24 F s
97 2.976080 4 C s 246 -2.620299 9 C s
188 2.547060 7 C s 126 -2.427845 5 C s
Vector 546 Occ=0.000000D+00 E= 4.409888D+00
MO Center= -6.1D-02, -5.0D-01, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 5.262986 18 F s 445 3.706509 16 F s
213 -3.595717 8 C s 130 -3.214462 5 C s
126 2.993440 5 C s 217 2.946283 8 C s
101 -2.599111 4 C s 97 2.474187 4 C s
648 -2.449122 23 F s 590 -2.367423 21 F s
Vector 547 Occ=0.000000D+00 E= 4.423869D+00
MO Center= -2.7D-01, 4.0D-02, -3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 7.192405 19 F s 474 5.234848 17 F s
246 -4.827848 9 C s 188 4.763428 7 C s
536 -4.752842 19 F s 159 3.527835 6 C s
561 3.152744 20 F s 271 -2.489603 10 C s
213 -2.414092 8 C s 97 2.258624 4 C s
Vector 548 Occ=0.000000D+00 E= 4.903493D+00
MO Center= 7.2D-01, 1.1D+00, 3.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.778071 5 C s 217 -4.657945 8 C s
246 3.377937 9 C s 188 -2.870696 7 C s
191 -2.737025 7 C pz 155 2.527807 6 C s
126 -2.484529 5 C s 159 2.349607 6 C s
184 -1.608692 7 C s 275 -1.327992 10 C s
Vector 549 Occ=0.000000D+00 E= 4.958491D+00
MO Center= 8.8D-01, -6.6D-02, 4.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.914110 4 C s 159 -3.393343 6 C s
97 -2.760941 4 C s 217 2.464026 8 C s
126 2.177446 5 C s 130 -1.883015 5 C s
39 1.786215 2 C s 10 -1.402358 1 O s
65 -1.351306 3 O px 191 1.281070 7 C pz
Vector 550 Occ=0.000000D+00 E= 5.101713D+00
MO Center= 1.0D+00, -4.2D-01, 4.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.420679 2 C s 41 2.400779 2 C py
14 -2.071621 1 O s 68 2.074870 3 O s
10 -1.954148 1 O s 188 -1.958684 7 C s
159 -1.742291 6 C s 246 1.536699 9 C s
66 1.337186 3 O py 103 -1.271414 4 C py
Vector 551 Occ=0.000000D+00 E= 5.481331D+00
MO Center= 8.3D-01, 1.2D+00, 3.3D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.344405 2 C s 155 -2.269493 6 C s
35 -1.786499 2 C s 43 1.533518 2 C s
56 -1.532984 2 C dyy 184 1.525243 7 C s
42 -1.505316 2 C pz 101 -1.449471 4 C s
246 1.352430 9 C s 157 -1.270728 6 C py
Vector 552 Occ=0.000000D+00 E= 5.815990D+00
MO Center= 8.7D-01, 8.5D-01, 3.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.338494 2 C s 101 1.905604 4 C s
246 -1.803246 9 C s 35 -1.443153 2 C s
68 -1.282805 3 O s 9 1.215735 1 O pz
97 1.178188 4 C s 155 1.105096 6 C s
67 -1.079323 3 O pz 727 1.056540 26 H s
Vector 553 Occ=0.000000D+00 E= 6.160513D+00
MO Center= -9.7D-01, 5.3D-01, -2.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.914836 7 C s 246 -1.419721 9 C s
217 1.181927 8 C s 247 -1.041340 9 C px
249 -0.946564 9 C pz 130 -0.933135 5 C s
275 -0.921023 10 C s 43 0.832213 2 C s
219 0.808050 8 C py 155 -0.769012 6 C s
Vector 554 Occ=0.000000D+00 E= 6.175371D+00
MO Center= 6.9D-01, 2.9D-01, 1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.647853 2 C py 58 -1.291465 2 C dzz
38 -1.282439 2 C pz 67 -1.149333 3 O pz
35 -1.104991 2 C s 57 1.073576 2 C dyz
66 0.958809 3 O py 86 -0.956815 3 O dyz
68 0.872000 3 O s 8 0.777310 1 O py
Vector 555 Occ=0.000000D+00 E= 6.184038D+00
MO Center= -1.4D+00, 1.6D+00, -2.4D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.293708 8 C s 191 2.067751 7 C pz
130 -1.918199 5 C s 188 1.448657 7 C s
190 -1.173214 7 C py 43 -1.155371 2 C s
159 -1.143886 6 C s 161 -1.001322 6 C py
356 -0.992897 13 F py 160 0.970759 6 C px
Vector 556 Occ=0.000000D+00 E= 6.199930D+00
MO Center= -1.1D+00, 1.1D+00, -1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.633254 8 C s 188 2.148676 7 C s
246 -1.651121 9 C s 130 -1.492092 5 C s
249 -1.350898 9 C pz 242 1.220394 9 C s
275 -1.133347 10 C s 101 1.026466 4 C s
247 -0.903151 9 C px 213 -0.783174 8 C s
Vector 557 Occ=0.000000D+00 E= 6.216409D+00
MO Center= -1.5D+00, 5.1D-01, -2.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.015002 10 C s 275 2.531121 10 C s
242 -2.076177 9 C s 213 -1.256913 8 C s
220 1.174455 8 C pz 333 -1.172232 12 F s
304 -0.904871 11 F s 130 -0.829309 5 C s
43 0.812746 2 C s 247 0.804450 9 C px
Vector 558 Occ=0.000000D+00 E= 6.220394D+00
MO Center= -1.8D+00, 6.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.586570 9 C s 159 2.511431 6 C s
217 -2.073633 8 C s 275 2.008979 10 C s
213 1.835018 8 C s 188 1.244176 7 C s
220 -1.210319 8 C pz 130 1.182554 5 C s
184 -1.186511 7 C s 101 -1.113264 4 C s
Vector 559 Occ=0.000000D+00 E= 6.226805D+00
MO Center= 5.5D-01, -1.1D+00, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.111158 9 C s 217 -2.560433 8 C s
101 -2.246644 4 C s 130 2.126257 5 C s
159 1.874684 6 C s 188 -1.837954 7 C s
220 1.271044 8 C pz 213 -1.236016 8 C s
219 -1.217423 8 C py 248 -1.039224 9 C py
Vector 560 Occ=0.000000D+00 E= 6.244518D+00
MO Center= -6.1D-02, -6.2D-01, 7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.339735 4 C s 43 -2.400939 2 C s
188 -2.281522 7 C s 271 1.924179 10 C s
159 -1.336160 6 C s 160 -1.339709 6 C px
97 -1.178187 4 C s 130 1.131954 5 C s
217 -1.105296 8 C s 275 1.092013 10 C s
Vector 561 Occ=0.000000D+00 E= 6.245228D+00
MO Center= -5.4D-01, -1.8D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.679596 8 C s 191 1.589701 7 C pz
271 1.550278 10 C s 130 -1.332046 5 C s
160 1.289863 6 C px 159 -1.281653 6 C s
304 -1.246776 11 F s 190 -1.210454 7 C py
101 0.940001 4 C s 184 0.911983 7 C s
Vector 562 Occ=0.000000D+00 E= 6.250674D+00
MO Center= -3.7D-01, 6.7D-01, -1.7D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.163787 10 C s 97 -0.917991 4 C s
184 -0.913581 7 C s 391 -0.879421 14 F s
362 -0.858651 13 F s 243 0.852645 9 C px
213 0.710911 8 C s 220 -0.654400 8 C pz
384 0.643355 14 F px 244 0.638437 9 C py
Vector 563 Occ=0.000000D+00 E= 6.257679D+00
MO Center= -2.7D-01, 3.1D-01, -5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.787975 6 C s 271 1.681322 10 C s
220 -1.592273 8 C pz 97 -1.471791 4 C s
242 -1.280076 9 C s 478 1.211983 17 F s
246 -1.153484 9 C s 681 1.132820 24 F s
43 1.120042 2 C s 215 1.018572 8 C py
Vector 564 Occ=0.000000D+00 E= 6.262709D+00
MO Center= -6.0D-01, 8.8D-01, -1.5D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.178665 4 C s 273 0.937440 10 C py
271 0.874466 10 C s 245 0.834375 9 C pz
387 -0.812498 14 F s 536 0.774179 19 F s
386 0.749939 14 F pz 189 -0.742586 7 C px
304 0.697899 11 F s 420 0.672502 15 F s
Vector 565 Occ=0.000000D+00 E= 6.271002D+00
MO Center= 3.3D-01, -1.0D+00, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.685607 4 C s 188 -1.999423 7 C s
130 1.349676 5 C s 271 -1.275666 10 C s
246 1.203778 9 C s 126 -1.191716 5 C s
43 -1.093565 2 C s 159 -0.994975 6 C s
184 0.987933 7 C s 131 -0.965835 5 C px
Vector 566 Occ=0.000000D+00 E= 6.278971D+00
MO Center= 1.3D+00, -7.5D-01, 1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.626239 4 C s 126 -2.275766 5 C s
184 -1.362094 7 C s 681 -1.177877 24 F s
99 1.082120 4 C py 156 1.043694 6 C px
275 1.039360 10 C s 704 1.034150 25 F py
132 1.017988 5 C py 43 -0.985575 2 C s
Vector 567 Occ=0.000000D+00 E= 6.284082D+00
MO Center= -9.7D-02, -2.6D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.323725 9 C s 188 -3.656415 7 C s
220 2.545916 8 C pz 155 2.288440 6 C s
219 -1.585197 8 C py 159 -1.418587 6 C s
126 -1.356039 5 C s 391 -1.317036 14 F s
248 -1.238212 9 C py 244 1.035611 9 C py
Vector 568 Occ=0.000000D+00 E= 6.296416D+00
MO Center= 6.9D-01, -2.6D-01, -8.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.683945 4 C s 159 -3.567013 6 C s
217 3.377471 8 C s 191 2.476896 7 C pz
184 1.775160 7 C s 43 -1.672785 2 C s
130 -1.616663 5 C s 190 -1.322571 7 C py
161 -1.093900 6 C py 102 -0.863080 4 C px
Vector 569 Occ=0.000000D+00 E= 6.300033D+00
MO Center= -3.4D-01, -1.2D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.312725 4 C s 271 2.050899 10 C s
39 -1.423492 2 C s 126 1.281181 5 C s
243 1.011873 9 C px 217 0.998618 8 C s
157 -0.874415 6 C py 588 -0.823139 21 F py
536 0.816583 19 F s 101 0.760776 4 C s
Vector 570 Occ=0.000000D+00 E= 6.304497D+00
MO Center= 3.4D-01, 1.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.876446 9 C s 101 -1.538905 4 C s
159 1.412421 6 C s 130 1.288510 5 C s
99 1.077414 4 C py 594 -1.072347 21 F s
681 -0.997774 24 F s 217 -0.852699 8 C s
213 -0.819566 8 C s 333 -0.676913 12 F s
Vector 571 Occ=0.000000D+00 E= 6.306489D+00
MO Center= -1.2D-01, -7.3D-01, 3.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.748796 4 C s 217 2.422556 8 C s
159 -2.248985 6 C s 213 -2.051814 8 C s
43 -1.786269 2 C s 191 1.788354 7 C pz
220 1.610533 8 C pz 184 1.440641 7 C s
130 -1.266434 5 C s 391 -1.190485 14 F s
Vector 572 Occ=0.000000D+00 E= 6.320390D+00
MO Center= 3.1D-01, -1.1D-02, 3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.391361 9 C s 275 -3.221867 10 C s
184 2.127472 7 C s 159 -1.914635 6 C s
217 1.860264 8 C s 188 -1.298477 7 C s
247 -1.303292 9 C px 242 -1.281191 9 C s
271 -1.116507 10 C s 101 1.076120 4 C s
Vector 573 Occ=0.000000D+00 E= 6.330107D+00
MO Center= -9.8D-01, -1.0D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.274355 5 C s 159 1.762463 6 C s
275 -1.643019 10 C s 217 -1.376507 8 C s
184 1.363926 7 C s 246 1.083703 9 C s
127 -1.016806 5 C px 43 -0.973993 2 C s
329 0.863316 12 F s 242 -0.844753 9 C s
Vector 574 Occ=0.000000D+00 E= 6.331676D+00
MO Center= -1.8D-01, -2.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.307212 4 C s 275 2.022050 10 C s
217 -1.997510 8 C s 43 -1.900591 2 C s
246 -1.878168 9 C s 130 1.449449 5 C s
126 -1.142383 5 C s 188 -1.139482 7 C s
160 -1.096706 6 C px 128 1.055307 5 C py
Vector 575 Occ=0.000000D+00 E= 6.349597D+00
MO Center= 2.3D-01, -5.7D-02, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.046027 9 C s 220 2.257679 8 C pz
217 1.891064 8 C s 97 -1.754728 4 C s
101 -1.708213 4 C s 271 1.660447 10 C s
478 -1.485290 17 F s 39 1.315467 2 C s
449 -1.167962 16 F s 215 -1.113350 8 C py
Vector 576 Occ=0.000000D+00 E= 6.357350D+00
MO Center= 6.9D-01, 3.6D-03, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.294357 4 C s 184 -1.972010 7 C s
242 -1.862053 9 C s 275 -1.682782 10 C s
43 -1.611908 2 C s 220 -1.502826 8 C pz
217 1.418046 8 C s 213 1.387433 8 C s
39 1.245586 2 C s 155 1.202442 6 C s
Vector 577 Occ=0.000000D+00 E= 6.361185D+00
MO Center= -1.9D-01, -7.0D-01, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.509982 10 C s 217 -2.234973 8 C s
271 -2.039395 10 C s 126 1.929283 5 C s
188 -1.522662 7 C s 219 -1.463272 8 C py
242 1.394660 9 C s 220 1.222990 8 C pz
157 -1.210518 6 C py 191 1.072179 7 C pz
Vector 578 Occ=0.000000D+00 E= 6.376474D+00
MO Center= 4.3D-01, -1.9D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.431294 5 C s 159 -2.217499 6 C s
246 2.142400 9 C s 217 1.454074 8 C s
188 -1.443661 7 C s 101 1.429871 4 C s
275 -1.318077 10 C s 39 1.123000 2 C s
242 -1.081099 9 C s 445 1.056610 16 F s
Vector 579 Occ=0.000000D+00 E= 6.384620D+00
MO Center= 8.9D-02, 9.3D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.620084 9 C s 275 -4.059482 10 C s
242 -2.389208 9 C s 247 -2.197062 9 C px
101 -2.114670 4 C s 155 1.777066 6 C s
213 1.305235 8 C s 130 1.051826 5 C s
97 1.005674 4 C s 43 0.942425 2 C s
Vector 580 Occ=0.000000D+00 E= 6.404781D+00
MO Center= 9.7D-01, -5.4D-01, 1.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.470064 4 C s 246 -3.442326 9 C s
242 -2.642107 9 C s 217 -2.131151 8 C s
275 1.963870 10 C s 39 -1.914557 2 C s
43 -1.666586 2 C s 130 1.496803 5 C s
271 1.412172 10 C s 391 1.206474 14 F s
Vector 581 Occ=0.000000D+00 E= 6.426773D+00
MO Center= 1.6D-01, -3.6D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.537521 9 C s 155 -3.972003 6 C s
242 3.148748 9 C s 188 -2.893923 7 C s
275 -2.419829 10 C s 159 -2.371023 6 C s
594 2.168789 21 F s 220 1.941946 8 C pz
565 1.668494 20 F s 420 -1.459320 15 F s
Vector 582 Occ=0.000000D+00 E= 6.427387D+00
MO Center= -2.5D-01, -1.6D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.236400 9 C s 242 2.293557 9 C s
130 1.943567 5 C s 275 -1.818499 10 C s
159 1.596867 6 C s 101 -1.536185 4 C s
126 -1.517125 5 C s 157 -1.481641 6 C py
185 1.326168 7 C px 128 -1.215013 5 C py
Vector 583 Occ=0.000000D+00 E= 6.432321D+00
MO Center= -6.8D-01, 6.6D-02, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.895252 5 C s 246 3.801441 9 C s
275 -3.366621 10 C s 213 3.004311 8 C s
159 2.817263 6 C s 191 -2.255588 7 C pz
217 -2.099344 8 C s 43 -1.867087 2 C s
474 -1.758114 17 F s 190 1.549896 7 C py
Vector 584 Occ=0.000000D+00 E= 6.445314D+00
MO Center= 5.5D-01, -1.3D+00, 6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.223783 5 C s 130 4.213797 5 C s
217 -3.557976 8 C s 159 3.444084 6 C s
242 -2.577561 9 C s 161 2.340264 6 C py
536 -2.311524 19 F s 652 -2.296177 23 F s
191 -2.232406 7 C pz 43 -2.218391 2 C s
Vector 585 Occ=0.000000D+00 E= 6.455681D+00
MO Center= -2.3D-01, -4.5D-01, -9.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.860344 8 C s 155 -5.507504 6 C s
130 -5.368414 5 C s 159 -4.871708 6 C s
184 4.419918 7 C s 213 3.553197 8 C s
101 2.178888 4 C s 188 2.032805 7 C s
242 -2.012643 9 C s 565 1.933842 20 F s
Vector 586 Occ=0.000000D+00 E= 6.459238D+00
MO Center= 3.2D-01, -5.0D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.893637 2 C s 126 -4.014686 5 C s
101 -3.292882 4 C s 188 -2.836608 7 C s
623 2.625772 22 F s 130 -2.373107 5 C s
213 -2.149791 8 C s 159 -1.996361 6 C s
97 -1.977222 4 C s 594 1.957001 21 F s
Vector 587 Occ=0.000000D+00 E= 6.466410D+00
MO Center= 1.9D+00, -2.2D-01, 1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.448344 4 C s 97 7.345930 4 C s
159 -4.160221 6 C s 213 -3.154510 8 C s
188 -2.931627 7 C s 681 -2.667164 24 F s
43 -2.399454 2 C s 131 -2.318865 5 C px
242 2.154622 9 C s 39 -1.956209 2 C s
Vector 588 Occ=0.000000D+00 E= 6.478824D+00
MO Center= 4.4D-01, -9.5D-02, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.267745 6 C s 126 -4.187079 5 C s
213 3.593524 8 C s 159 2.813328 6 C s
246 -2.444511 9 C s 101 -2.419304 4 C s
242 -2.174735 9 C s 188 2.058196 7 C s
184 1.904202 7 C s 594 -1.792689 21 F s
Vector 589 Occ=0.000000D+00 E= 6.502349D+00
MO Center= -7.0D-01, -6.8D-02, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.718319 9 C s 213 4.788491 8 C s
242 4.497565 9 C s 188 -4.439964 7 C s
159 -4.065557 6 C s 184 -3.493058 7 C s
271 -3.387305 10 C s 275 -3.325477 10 C s
155 -3.142215 6 C s 220 2.971056 8 C pz
Vector 590 Occ=0.000000D+00 E= 6.528148D+00
MO Center= -8.8D-01, 1.3D-01, -6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.065033 9 C s 184 -6.319566 7 C s
188 -4.914053 7 C s 159 -4.265906 6 C s
213 3.933808 8 C s 220 3.102665 8 C pz
191 2.557964 7 C pz 271 2.448126 10 C s
43 2.272767 2 C s 217 2.088725 8 C s
Vector 591 Occ=0.000000D+00 E= 6.607609D+00
MO Center= -1.3D+00, 9.7D-01, -2.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.579609 7 C s 242 -1.386478 9 C s
186 0.910564 7 C py 155 0.877443 6 C s
298 -0.880183 11 F py 273 0.811424 10 C py
387 0.750382 14 F s 214 -0.711167 8 C px
244 -0.711549 9 C py 536 -0.713789 19 F s
Vector 592 Occ=0.000000D+00 E= 6.630231D+00
MO Center= 1.1D+00, -2.1D-01, 3.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -1.439369 8 C s 130 1.316847 5 C s
39 1.060784 2 C s 77 0.947673 3 O dxy
126 0.784103 5 C s 191 -0.742065 7 C pz
159 0.686578 6 C s 101 0.637547 4 C s
76 -0.586375 3 O dxx 161 0.583827 6 C py
Vector 593 Occ=0.000000D+00 E= 6.647075D+00
MO Center= 1.8D+00, -8.1D-02, 2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.257455 4 C s 43 1.588630 2 C s
130 -1.311999 5 C s 155 -1.303177 6 C s
159 -1.306105 6 C s 126 -1.278962 5 C s
217 1.178104 8 C s 681 -1.037416 24 F s
104 -0.891923 4 C pz 703 0.846395 25 F px
Vector 594 Occ=0.000000D+00 E= 6.660328D+00
MO Center= -1.9D+00, 1.4D+00, -2.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.038404 8 C s 217 3.013073 8 C s
191 1.514613 7 C pz 130 -1.459398 5 C s
159 -1.418884 6 C s 190 -1.368786 7 C py
275 -1.199959 10 C s 209 -1.153599 8 C s
246 1.011072 9 C s 155 -0.952873 6 C s
Vector 595 Occ=0.000000D+00 E= 6.667714D+00
MO Center= 4.5D-02, -2.8D-01, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.782818 5 C s 213 1.658630 8 C s
275 -1.240883 10 C s 246 1.083325 9 C s
217 -1.027678 8 C s 215 0.968082 8 C py
159 0.959824 6 C s 214 0.921831 8 C px
216 0.902753 8 C pz 189 -0.873085 7 C px
Vector 596 Occ=0.000000D+00 E= 6.689479D+00
MO Center= -4.2D-01, -7.5D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -1.164612 7 C pz 155 1.107705 6 C s
158 1.110241 6 C pz 213 -1.107617 8 C s
187 -1.074083 7 C pz 185 -1.058636 7 C px
214 1.005077 8 C px 129 -0.996922 5 C pz
648 0.930638 23 F s 133 -0.895805 5 C pz
Vector 597 Occ=0.000000D+00 E= 6.711877D+00
MO Center= 6.3D-01, 8.4D-01, 3.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.573378 5 C s 39 1.483892 2 C s
217 -1.486352 8 C s 159 1.012699 6 C s
20 0.909818 1 O dxz 126 -0.830735 5 C s
155 -0.809533 6 C s 191 -0.809604 7 C pz
18 -0.645628 1 O dxx 22 0.631626 1 O dyz
Vector 598 Occ=0.000000D+00 E= 6.718784D+00
MO Center= 4.0D-01, -1.1D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.910019 7 C s 213 -1.889341 8 C s
217 -1.299014 8 C s 191 -1.189241 7 C pz
155 0.925389 6 C s 77 -0.919830 3 O dxy
97 0.898617 4 C s 10 -0.873515 1 O s
159 0.832722 6 C s 126 -0.822100 5 C s
Vector 599 Occ=0.000000D+00 E= 6.733253D+00
MO Center= 5.9D-01, -2.4D-01, 2.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.435397 4 C s 217 1.494813 8 C s
130 -1.449506 5 C s 159 -1.383663 6 C s
184 -1.231587 7 C s 213 1.169536 8 C s
220 1.160934 8 C pz 126 -1.052045 5 C s
191 0.962860 7 C pz 100 0.935233 4 C pz
Vector 600 Occ=0.000000D+00 E= 6.760188D+00
MO Center= -1.8D-01, -2.6D-01, -4.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.281150 4 C s 213 -2.409313 8 C s
242 1.446132 9 C s 184 -1.318670 7 C s
157 -1.133073 6 C py 246 1.118595 9 C s
101 1.103547 4 C s 161 -1.006559 6 C py
275 -0.989623 10 C s 93 -0.968566 4 C s
Vector 601 Occ=0.000000D+00 E= 6.807829D+00
MO Center= -2.6D-01, -2.7D-01, -5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.868158 4 C s 43 -1.222552 2 C s
101 1.094000 4 C s 161 -1.071689 6 C py
191 1.071485 7 C pz 242 -0.998906 9 C s
449 0.953527 16 F s 160 0.875088 6 C px
214 -0.861653 8 C px 217 0.811550 8 C s
Vector 602 Occ=0.000000D+00 E= 6.836907D+00
MO Center= 7.7D-01, 9.9D-01, 3.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.821430 5 C s 19 1.280906 1 O dxy
25 -0.919394 1 O dxy 155 -0.854731 6 C s
246 0.749565 9 C s 20 -0.681835 1 O dxz
217 -0.683174 8 C s 77 -0.671923 3 O dxy
130 0.648441 5 C s 157 -0.549673 6 C py
Vector 603 Occ=0.000000D+00 E= 6.937788D+00
MO Center= 9.3D-01, -6.7D-02, 4.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.675863 5 C s 130 1.556234 5 C s
217 -1.528277 8 C s 159 1.313503 6 C s
78 -1.046968 3 O dxz 246 0.939768 9 C s
39 -0.877285 2 C s 77 0.836921 3 O dxy
84 0.830066 3 O dxz 101 -0.833942 4 C s
Vector 604 Occ=0.000000D+00 E= 7.026102D+00
MO Center= 9.8D-01, 1.6D-01, 4.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.810949 4 C s 68 -1.642634 3 O s
58 1.312993 2 C dzz 10 1.154419 1 O s
213 -1.121019 8 C s 54 1.080808 2 C dxy
126 1.056256 5 C s 159 -1.051417 6 C s
80 -1.000439 3 O dyz 86 0.988849 3 O dyz
Vector 605 Occ=0.000000D+00 E= 7.071585D+00
MO Center= 8.4D-01, 7.7D-01, 3.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.149895 1 O s 68 -3.552109 3 O s
41 -2.760299 2 C py 101 2.708533 4 C s
42 2.443570 2 C pz 155 2.394418 6 C s
97 2.304940 4 C s 39 -1.822405 2 C s
72 -1.517628 3 O s 184 -1.353237 7 C s
Vector 606 Occ=0.000000D+00 E= 7.148141D+00
MO Center= 8.7D-01, 2.4D-01, 4.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.530376 3 O s 10 3.633427 1 O s
101 -2.898370 4 C s 56 -2.374248 2 C dyy
43 2.222835 2 C s 71 -2.041318 3 O pz
57 1.714452 2 C dyz 727 -1.649733 26 H s
58 -1.631734 2 C dzz 35 -1.607645 2 C s
Vector 607 Occ=0.000000D+00 E= 7.231337D+00
MO Center= 7.5D-01, 1.0D+00, 3.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.913318 3 O s 10 1.796777 1 O s
12 -1.755896 1 O py 159 1.590821 6 C s
97 -1.448994 4 C s 35 -1.322910 2 C s
58 -1.304379 2 C dzz 56 -1.261217 2 C dyy
101 -1.202042 4 C s 13 1.170288 1 O pz
Vector 608 Occ=0.000000D+00 E= 7.316458D+00
MO Center= 7.3D-01, 1.1D+00, 3.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
727 1.689224 26 H s 10 -1.522638 1 O s
28 1.491327 1 O dyz 22 -1.409652 1 O dyz
97 -1.408059 4 C s 246 1.348869 9 C s
184 -1.245168 7 C s 57 1.188432 2 C dyz
130 1.186140 5 C s 213 1.182809 8 C s
Vector 609 Occ=0.000000D+00 E= 8.549513D+00
MO Center= -1.1D+00, 7.7D-01, -2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.295685 10 C s 242 -9.208161 9 C s
155 -4.878581 6 C s 184 3.788482 7 C s
213 3.299249 8 C s 126 2.853599 5 C s
267 2.801516 10 C s 285 -2.491753 10 C dxx
288 -2.495117 10 C dyy 290 -2.502979 10 C dzz
Vector 610 Occ=0.000000D+00 E= 8.567636D+00
MO Center= -1.7D-01, -4.9D-01, -4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.148367 6 C s 184 -8.588039 7 C s
213 7.056049 8 C s 126 -6.346853 5 C s
242 -6.120703 9 C s 172 -2.374925 6 C dyy
271 2.373259 10 C s 169 -2.342263 6 C dxx
174 -2.325264 6 C dzz 151 2.099741 6 C s
Vector 611 Occ=0.000000D+00 E= 8.577634D+00
MO Center= -4.2D-01, 9.7D-02, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.092578 8 C s 271 -7.349716 10 C s
126 7.055907 5 C s 155 -4.475388 6 C s
97 -3.451151 4 C s 184 -3.309101 7 C s
242 -2.909662 9 C s 267 -2.623467 10 C s
227 -2.156466 8 C dxx 230 -2.136498 8 C dyy
Vector 612 Occ=0.000000D+00 E= 8.588389D+00
MO Center= 9.9D-01, -3.6D-01, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.488403 4 C s 126 -6.672726 5 C s
184 4.769201 7 C s 271 -3.970390 10 C s
155 -3.250748 6 C s 93 2.990201 4 C s
39 -2.864587 2 C s 111 -2.751529 4 C dxx
114 -2.738544 4 C dyy 116 -2.734909 4 C dzz
Vector 613 Occ=0.000000D+00 E= 8.623566D+00
MO Center= 2.3D-01, -4.9D-02, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.932236 7 C s 97 -6.566235 4 C s
126 -5.254414 5 C s 242 -4.877251 9 C s
39 4.092630 2 C s 155 3.015081 6 C s
271 -2.765818 10 C s 180 2.328641 7 C s
93 -2.296223 4 C s 198 -2.232815 7 C dxx
Vector 614 Occ=0.000000D+00 E= 8.661958D+00
MO Center= 7.4D-02, -9.0D-03, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.593815 8 C s 242 5.767456 9 C s
155 -5.054497 6 C s 126 -4.463429 5 C s
39 3.077990 2 C s 97 -2.735880 4 C s
238 2.742180 9 C s 209 2.569808 8 C s
230 -1.992286 8 C dyy 122 -1.959243 5 C s
Vector 615 Occ=0.000000D+00 E= 8.688106D+00
MO Center= -1.3D-02, -3.6D-01, 5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.280963 7 C s 155 5.153265 6 C s
213 4.635180 8 C s 39 -3.959976 2 C s
126 3.700177 5 C s 151 2.853830 6 C s
180 2.738257 7 C s 35 -2.095723 2 C s
209 2.010977 8 C s 163 -1.616220 6 C dxx
Vector 616 Occ=0.000000D+00 E= 8.712079D+00
MO Center= 1.1D+00, -1.5D-01, 2.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.090718 2 C s 35 4.703036 2 C s
97 3.863650 4 C s 126 3.720909 5 C s
52 -2.558006 2 C dzz 47 -2.513067 2 C dxx
50 -2.521513 2 C dyy 56 -2.394154 2 C dyy
58 -2.350233 2 C dzz 53 -2.315457 2 C dxx
Vector 617 Occ=0.000000D+00 E= 8.839710D+00
MO Center= -2.0D+00, 1.3D+00, -2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.287194 7 C s 213 -1.623428 8 C s
242 1.625522 9 C s 338 -0.846799 12 F dxy
246 0.767745 9 C s 187 -0.714876 7 C pz
310 -0.694640 11 F dxz 214 0.669407 8 C px
367 0.666458 13 F dxy 275 -0.652714 10 C s
Vector 618 Occ=0.000000D+00 E= 8.846409D+00
MO Center= -1.4D+00, 4.2D-01, -2.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.829058 9 C s 309 0.742881 11 F dxy
155 -0.641479 6 C s 484 0.611025 17 F dxz
97 -0.603933 4 C s 39 0.569673 2 C s
271 -0.543685 10 C s 313 0.474463 11 F dzz
367 0.472306 13 F dxy 310 -0.416392 11 F dxz
Vector 619 Occ=0.000000D+00 E= 8.853509D+00
MO Center= -1.9D+00, 1.5D+00, -2.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.712683 12 F dxz 184 -0.618762 7 C s
370 0.610395 13 F dyz 97 -0.566411 4 C s
245 0.550998 9 C pz 366 -0.543528 13 F dxx
217 0.519812 8 C s 213 0.500337 8 C s
126 0.448196 5 C s 310 0.434838 11 F dxz
Vector 620 Occ=0.000000D+00 E= 8.857889D+00
MO Center= -9.0D-01, -3.2D-02, -9.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.015247 4 C s 126 -0.832644 5 C s
39 -0.797872 2 C s 217 0.632281 8 C s
159 -0.479935 6 C s 367 0.462093 13 F dxy
98 -0.447565 4 C px 478 -0.420854 17 F s
310 -0.389878 11 F dxz 309 0.378862 11 F dxy
Vector 621 Occ=0.000000D+00 E= 8.865551D+00
MO Center= 7.4D-01, -1.0D+00, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.673704 4 C s 628 -0.639519 22 F dxy
656 -0.489386 23 F dxx 661 0.430908 23 F dzz
629 0.422823 22 F dxz 126 -0.404564 5 C s
660 0.401578 23 F dyz 599 -0.378939 21 F dxy
658 0.376365 23 F dxz 590 0.319150 21 F s
Vector 622 Occ=0.000000D+00 E= 8.869091D+00
MO Center= 2.8D-01, -9.3D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.143298 5 C s 246 -0.985299 9 C s
101 0.824201 4 C s 213 0.595462 8 C s
571 -0.574420 20 F dxz 39 -0.555586 2 C s
220 -0.542949 8 C pz 570 0.533195 20 F dxy
657 0.518510 23 F dxy 658 0.513076 23 F dxz
Vector 623 Occ=0.000000D+00 E= 8.871215D+00
MO Center= 9.3D-02, 4.6D-01, -1.9D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.872985 9 C s 242 0.860513 9 C s
184 0.832757 7 C s 43 -0.695332 2 C s
126 0.692686 5 C s 213 0.639693 8 C s
484 0.580997 17 F dxz 426 0.538758 15 F dxz
483 -0.489476 17 F dxy 191 0.461491 7 C pz
Vector 624 Occ=0.000000D+00 E= 8.877208D+00
MO Center= -4.8D-01, -8.7D-02, -4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.687964 10 C s 217 1.607931 8 C s
130 -1.523293 5 C s 213 -1.100121 8 C s
43 1.073613 2 C s 159 -0.930163 6 C s
39 0.894920 2 C s 155 -0.775722 6 C s
184 0.737463 7 C s 515 -0.661707 18 F dyz
Vector 625 Occ=0.000000D+00 E= 8.885984D+00
MO Center= -1.8D-01, -6.8D-01, 4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.263620 8 C s 39 1.506034 2 C s
97 1.105319 4 C s 101 0.945536 4 C s
155 -0.767021 6 C s 130 0.632038 5 C s
227 -0.598930 8 C dxx 474 -0.597722 17 F s
220 -0.541003 8 C pz 35 0.530402 2 C s
Vector 626 Occ=0.000000D+00 E= 8.893788D+00
MO Center= 1.1D+00, -1.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.067461 5 C s 184 -1.036275 7 C s
246 -0.840171 9 C s 97 -0.704120 4 C s
425 0.550827 15 F dxy 397 0.528214 14 F dxz
101 0.515601 4 C s 719 -0.502603 25 F dzz
68 0.470898 3 O s 717 0.456317 25 F dyy
Vector 627 Occ=0.000000D+00 E= 8.899695D+00
MO Center= 7.0D-01, -1.5D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.629119 6 C s 246 -1.184980 9 C s
184 1.173170 7 C s 43 -1.155867 2 C s
97 0.959890 4 C s 159 0.903613 6 C s
188 0.719063 7 C s 122 0.708560 5 C s
101 0.676375 4 C s 536 -0.679579 19 F s
Vector 628 Occ=0.000000D+00 E= 8.920483D+00
MO Center= 8.0D-01, -9.7D-01, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.369865 9 C s 39 1.304654 2 C s
159 0.937623 6 C s 571 0.726807 20 F dxz
130 0.692809 5 C s 594 -0.655698 21 F s
599 0.635713 21 F dxy 126 -0.540568 5 C s
718 0.541288 25 F dyz 188 0.532758 7 C s
Vector 629 Occ=0.000000D+00 E= 8.934479D+00
MO Center= -1.5D-01, 2.9D-01, -1.7D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.264376 5 C s 97 -0.959919 4 C s
184 -0.932765 7 C s 271 -0.931156 10 C s
213 0.914513 8 C s 428 -0.630346 15 F dyz
155 -0.580165 6 C s 39 -0.537499 2 C s
425 -0.496200 15 F dxy 482 0.480819 17 F dxx
Vector 630 Occ=0.000000D+00 E= 8.938161D+00
MO Center= -2.1D+00, 1.0D+00, -2.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 1.083796 11 F dyz 341 -0.722456 12 F dyz
318 -0.549957 11 F dyz 213 -0.482440 8 C s
369 0.467918 13 F dyy 371 -0.443604 13 F dzz
340 -0.392293 12 F dyy 347 0.362143 12 F dyz
155 -0.314725 6 C s 309 -0.308595 11 F dxy
Vector 631 Occ=0.000000D+00 E= 8.945103D+00
MO Center= 6.8D-02, -3.2D-01, 4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.223949 10 C s 101 1.210359 4 C s
188 -1.102490 7 C s 126 0.960952 5 C s
217 -0.754193 8 C s 515 0.642234 18 F dyz
97 0.621219 4 C s 130 0.620310 5 C s
658 -0.607527 23 F dxz 681 -0.573812 24 F s
Vector 632 Occ=0.000000D+00 E= 8.952604D+00
MO Center= 3.6D-01, -4.7D-01, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.944311 2 C s 718 -0.724998 25 F dyz
602 0.625477 21 F dyz 628 -0.595518 22 F dxy
130 -0.568185 5 C s 97 -0.525789 4 C s
217 0.471839 8 C s 129 -0.449080 5 C pz
532 0.433682 19 F s 484 -0.425757 17 F dxz
Vector 633 Occ=0.000000D+00 E= 8.957319D+00
MO Center= -6.9D-01, 6.6D-01, -1.7D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.587635 9 C s 126 1.076772 5 C s
39 -0.976665 2 C s 275 -0.929184 10 C s
242 0.834055 9 C s 188 -0.624400 7 C s
457 -0.586644 16 F dyz 507 0.564251 18 F s
397 -0.547587 14 F dxz 338 -0.515347 12 F dxy
Vector 634 Occ=0.000000D+00 E= 8.964706D+00
MO Center= 3.0D-01, -7.7D-01, 6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.049745 7 C s 130 0.979761 5 C s
101 0.947478 4 C s 242 -0.943139 9 C s
213 -0.871767 8 C s 97 0.775705 4 C s
271 0.778024 10 C s 43 -0.751098 2 C s
217 -0.728184 8 C s 188 -0.663827 7 C s
Vector 635 Occ=0.000000D+00 E= 8.967742D+00
MO Center= -7.9D-01, 3.7D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.247312 9 C s 367 0.674589 13 F dxy
188 -0.609856 7 C s 155 0.593810 6 C s
310 0.576466 11 F dxz 271 0.533280 10 C s
454 -0.524025 16 F dxy 420 -0.519653 15 F s
213 -0.484133 8 C s 368 0.459301 13 F dxz
Vector 636 Occ=0.000000D+00 E= 8.976918D+00
MO Center= -4.7D-01, 3.8D-01, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.143031 9 C s 97 -1.115367 4 C s
43 -1.022043 2 C s 213 1.012160 8 C s
191 0.822162 7 C pz 155 0.728067 6 C s
188 -0.720110 7 C s 681 0.720417 24 F s
101 0.712768 4 C s 159 -0.711857 6 C s
Vector 637 Occ=0.000000D+00 E= 8.978242D+00
MO Center= 5.3D-02, -3.9D-01, -5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.237236 4 C s 159 -0.691754 6 C s
126 -0.671053 5 C s 457 0.665273 16 F dyz
101 0.633257 4 C s 623 -0.525818 22 F s
541 -0.495571 19 F dxy 273 0.434278 10 C py
571 0.433415 20 F dxz 657 0.431389 23 F dxy
Vector 638 Occ=0.000000D+00 E= 8.983725D+00
MO Center= -8.1D-02, -3.9D-01, -4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.590352 6 C s 271 1.019445 10 C s
184 -0.893846 7 C s 43 -0.651752 2 C s
515 -0.613831 18 F dyz 130 0.599122 5 C s
484 -0.524287 17 F dxz 213 0.505718 8 C s
246 0.506261 9 C s 151 -0.499940 6 C s
Vector 639 Occ=0.000000D+00 E= 8.993506D+00
MO Center= 7.2D-01, -4.6D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.465097 4 C s 184 1.456136 7 C s
628 0.788013 22 F dxy 185 0.735673 7 C px
216 -0.611033 8 C pz 681 -0.610145 24 F s
244 0.563464 9 C py 180 -0.543729 7 C s
454 0.516639 16 F dxy 425 -0.507420 15 F dxy
Vector 640 Occ=0.000000D+00 E= 9.001391D+00
MO Center= 9.5D-02, 5.6D-01, -1.4D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.842824 10 C s 97 -1.130543 4 C s
242 -1.101903 9 C s 213 -1.093158 8 C s
126 -0.910901 5 C s 399 0.805448 14 F dyz
246 0.787813 9 C s 155 0.762299 6 C s
275 -0.632479 10 C s 396 -0.613948 14 F dxy
Vector 641 Occ=0.000000D+00 E= 9.004484D+00
MO Center= 7.1D-01, -4.6D-01, 4.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.334329 4 C s 126 -1.997601 5 C s
213 1.132401 8 C s 246 1.011051 9 C s
271 1.014720 10 C s 275 -0.957758 10 C s
93 -0.950827 4 C s 155 -0.895682 6 C s
39 -0.829656 2 C s 718 -0.691880 25 F dyz
Vector 642 Occ=0.000000D+00 E= 9.012195D+00
MO Center= -8.1D-01, 1.4D-01, -1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.930807 7 C s 242 -1.610354 9 C s
271 1.182178 10 C s 155 -1.054212 6 C s
180 -0.893453 7 C s 238 0.767071 9 C s
130 -0.759535 5 C s 217 0.698002 8 C s
338 0.602259 12 F dxy 39 -0.572467 2 C s
Vector 643 Occ=0.000000D+00 E= 9.015171D+00
MO Center= -7.7D-02, -1.5D-01, -6.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.214086 8 C s 126 1.980856 5 C s
184 -1.971639 7 C s 242 -1.248300 9 C s
271 -0.922972 10 C s 155 0.831907 6 C s
122 -0.727587 5 C s 214 -0.686242 8 C px
101 -0.645591 4 C s 158 -0.639265 6 C pz
Vector 644 Occ=0.000000D+00 E= 9.022377D+00
MO Center= -2.6D-01, 1.4D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.112245 6 C s 213 -1.718093 8 C s
126 -1.697513 5 C s 242 -1.466402 9 C s
238 0.901312 9 C s 217 -0.796076 8 C s
246 -0.768794 9 C s 159 0.716195 6 C s
151 -0.689334 6 C s 271 0.682009 10 C s
Vector 645 Occ=0.000000D+00 E= 9.026864D+00
MO Center= 1.3D+00, 1.0D-01, 9.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.265705 5 C s 155 -1.295385 6 C s
184 1.071422 7 C s 242 0.981258 9 C s
687 0.949750 24 F dxz 122 -0.858156 5 C s
686 0.861971 24 F dxy 97 -0.837059 4 C s
151 0.779284 6 C s 213 0.769179 8 C s
Vector 646 Occ=0.000000D+00 E= 9.030944D+00
MO Center= -1.4D-01, -2.2D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.470445 7 C s 242 -1.189045 9 C s
217 1.133674 8 C s 97 0.914130 4 C s
536 -0.885155 19 F s 186 0.804770 7 C py
43 -0.767174 2 C s 126 -0.758478 5 C s
541 -0.693246 19 F dxy 188 0.641561 7 C s
Vector 647 Occ=0.000000D+00 E= 9.033849D+00
MO Center= 8.0D-02, -3.3D-01, 6.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.138660 5 C s 242 -2.082062 9 C s
184 -1.494076 7 C s 97 -1.366947 4 C s
155 -1.011089 6 C s 122 -0.888611 5 C s
238 0.828274 9 C s 213 0.822687 8 C s
271 0.807241 10 C s 246 -0.711173 9 C s
Vector 648 Occ=0.000000D+00 E= 9.039603D+00
MO Center= 4.9D-01, -5.8D-02, 6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.505677 6 C s 97 -2.038809 4 C s
151 -1.049346 6 C s 213 1.015387 8 C s
157 0.960482 6 C py 188 0.873661 7 C s
126 -0.869305 5 C s 187 -0.785994 7 C pz
98 0.764642 4 C px 594 -0.759729 21 F s
Vector 649 Occ=0.000000D+00 E= 9.045489D+00
MO Center= 7.3D-02, 2.1D-01, -8.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.047676 9 C s 184 -1.245597 7 C s
271 -1.163727 10 C s 126 -0.940296 5 C s
213 -0.825080 8 C s 215 -0.783197 8 C py
238 -0.722066 9 C s 619 0.692953 22 F s
397 -0.636115 14 F dxz 474 -0.596879 17 F s
Vector 650 Occ=0.000000D+00 E= 9.057597D+00
MO Center= 1.0D-01, 3.0D-01, -8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.793369 8 C s 242 -2.542724 9 C s
209 -1.188176 8 C s 246 1.103728 9 C s
126 -1.032670 5 C s 188 -0.947275 7 C s
238 0.866090 9 C s 215 0.736020 8 C py
542 -0.720568 19 F dxz 101 -0.700411 4 C s
Vector 651 Occ=0.000000D+00 E= 9.066635D+00
MO Center= 2.9D-01, -9.7D-01, 5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.036747 7 C s 155 -2.921782 6 C s
97 -2.032649 4 C s 213 2.023971 8 C s
130 -1.292112 5 C s 180 -1.254702 7 C s
217 1.001920 8 C s 242 -0.926318 9 C s
151 0.914028 6 C s 271 -0.856013 10 C s
Vector 652 Occ=0.000000D+00 E= 9.077216D+00
MO Center= -3.2D-01, -5.5D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.112659 5 C s 97 -1.824793 4 C s
155 1.370706 6 C s 242 1.336945 9 C s
271 0.957974 10 C s 515 -0.799933 18 F dyz
184 -0.737412 7 C s 213 0.673004 8 C s
185 -0.662757 7 C px 590 -0.664649 21 F s
Vector 653 Occ=0.000000D+00 E= 9.089771D+00
MO Center= -4.7D-01, -2.4D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.837739 7 C s 213 -1.408178 8 C s
217 -1.192265 8 C s 159 1.108748 6 C s
130 1.068291 5 C s 155 1.052738 6 C s
97 0.865992 4 C s 503 -0.796594 18 F s
242 -0.780476 9 C s 39 -0.675950 2 C s
Vector 654 Occ=0.000000D+00 E= 9.093407D+00
MO Center= -1.9D+00, 1.2D+00, -2.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.198382 8 C s 271 -1.199799 10 C s
246 1.168383 9 C s 274 -1.005495 10 C pz
242 0.908595 9 C s 209 -0.818604 8 C s
188 -0.781616 7 C s 367 -0.731871 13 F dxy
243 -0.705225 9 C px 184 -0.638088 7 C s
Vector 655 Occ=0.000000D+00 E= 9.100457D+00
MO Center= -1.5D+00, 8.0D-01, -1.8D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.560716 8 C s 184 2.510066 7 C s
155 -1.207708 6 C s 242 1.043977 9 C s
271 -0.878401 10 C s 180 -0.793725 7 C s
209 0.625247 8 C s 157 -0.549157 6 C py
368 0.542711 13 F dxz 246 -0.535845 9 C s
Vector 656 Occ=0.000000D+00 E= 9.148140D+00
MO Center= -6.3D-02, -3.0D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.943582 5 C s 213 -1.616309 8 C s
184 1.522954 7 C s 271 -1.485557 10 C s
242 1.197193 9 C s 97 -1.188692 4 C s
217 -0.850957 8 C s 513 0.850357 18 F dxz
159 0.834927 6 C s 455 -0.798804 16 F dxz
Vector 657 Occ=0.000000D+00 E= 9.160303D+00
MO Center= 3.7D-01, -6.2D-01, 5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.729281 5 C s 184 1.248808 7 C s
39 1.153521 2 C s 97 -0.978535 4 C s
213 -0.970048 8 C s 101 -0.890729 4 C s
187 -0.714453 7 C pz 158 -0.695088 6 C pz
156 -0.681453 6 C px 127 -0.643550 5 C px
Vector 658 Occ=0.000000D+00 E= 9.165452D+00
MO Center= -5.1D-02, 2.7D-01, -1.4D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.635441 5 C s 155 -1.165614 6 C s
184 1.088829 7 C s 97 -1.075164 4 C s
216 0.696140 8 C pz 180 -0.567139 7 C s
122 -0.547054 5 C s 455 -0.514469 16 F dxz
39 0.509035 2 C s 151 0.461006 6 C s
Vector 659 Occ=0.000000D+00 E= 9.183176D+00
MO Center= 5.0D-01, -1.2D+00, 6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.156868 8 C s 184 -1.707767 7 C s
97 1.227005 4 C s 126 -0.798359 5 C s
209 -0.696204 8 C s 216 0.624432 8 C pz
246 0.596024 9 C s 627 0.545614 22 F dxx
220 0.515797 8 C pz 122 0.512957 5 C s
Vector 660 Occ=0.000000D+00 E= 9.194517D+00
MO Center= 1.2D-01, -6.9D-02, 3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.333498 5 C s 242 0.929207 9 C s
187 0.859240 7 C pz 122 -0.675504 5 C s
151 -0.583916 6 C s 155 0.584888 6 C s
213 -0.568350 8 C s 544 -0.536949 19 F dyz
99 -0.459574 4 C py 271 -0.460125 10 C s
Vector 661 Occ=0.000000D+00 E= 9.227803D+00
MO Center= -3.2D-01, 2.5D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.297304 9 C s 126 -0.925239 5 C s
238 -0.787567 9 C s 184 0.660948 7 C s
216 -0.657491 8 C pz 716 -0.571057 25 F dxz
185 0.551713 7 C px 155 -0.543521 6 C s
513 -0.544970 18 F dxz 213 0.534932 8 C s
Vector 662 Occ=0.000000D+00 E= 9.240996D+00
MO Center= 7.1D-01, -1.5D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.881417 7 C s 242 -1.582189 9 C s
126 -1.155013 5 C s 155 -1.033624 6 C s
180 -0.978439 7 C s 716 -0.969276 25 F dxz
238 0.934118 9 C s 68 -0.873473 3 O s
97 -0.827657 4 C s 41 -0.674881 2 C py
Vector 663 Occ=0.000000D+00 E= 9.251539D+00
MO Center= -2.8D-01, 3.6D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.029207 9 C s 184 -1.759945 7 C s
97 -1.003724 4 C s 187 0.875411 7 C pz
238 -0.831418 9 C s 126 0.731979 5 C s
209 0.658693 8 C s 716 -0.612575 25 F dxz
513 0.594015 18 F dxz 259 -0.580255 9 C dyy
Vector 664 Occ=0.000000D+00 E= 9.276099D+00
MO Center= -4.6D-01, 6.7D-01, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.845936 7 C s 213 -2.747819 8 C s
126 -2.056340 5 C s 271 1.108642 10 C s
180 -0.985790 7 C s 209 0.959281 8 C s
122 0.682916 5 C s 230 0.582569 8 C dyy
201 -0.529936 7 C dyy 396 0.518208 14 F dxy
Vector 665 Occ=0.000000D+00 E= 9.282981D+00
MO Center= 7.3D-01, -7.5D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.979368 6 C s 126 -2.039208 5 C s
97 -1.398067 4 C s 151 -1.270869 6 C s
213 -0.943246 8 C s 216 -0.806221 8 C pz
172 -0.782194 6 C dyy 122 0.690536 5 C s
246 -0.691567 9 C s 93 0.654305 4 C s
Vector 666 Occ=0.000000D+00 E= 9.309692D+00
MO Center= -2.6D-01, -7.9D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.959095 5 C s 242 -1.911442 9 C s
184 -1.433890 7 C s 271 0.977376 10 C s
97 -0.826130 4 C s 122 -0.761827 5 C s
186 0.697475 7 C py 187 -0.639693 7 C pz
155 -0.625320 6 C s 217 -0.560918 8 C s
Vector 667 Occ=0.000000D+00 E= 9.345363D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.339674 7 C s 155 1.239242 6 C s
217 -0.913191 8 C s 213 0.905485 8 C s
188 -0.893330 7 C s 657 -0.847646 23 F dxy
156 0.811225 6 C px 142 -0.796520 5 C dxz
658 0.757119 23 F dxz 116 -0.725741 4 C dzz
Vector 668 Occ=0.000000D+00 E= 9.395112D+00
MO Center= 5.1D-01, -3.5D-01, 1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.405925 5 C s 184 2.389773 7 C s
155 -2.051546 6 C s 97 -1.775895 4 C s
213 -1.706535 8 C s 246 -1.140318 9 C s
188 1.097789 7 C s 242 0.975462 9 C s
130 -0.871537 5 C s 122 -0.864339 5 C s
Vector 669 Occ=0.000000D+00 E= 9.402712D+00
MO Center= 6.2D-01, -3.5D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.996934 8 C s 184 -1.346250 7 C s
126 1.214836 5 C s 159 -0.831359 6 C s
217 0.782168 8 C s 199 0.709070 7 C dxy
512 -0.662654 18 F dxy 242 -0.641185 9 C s
686 0.638798 24 F dxy 97 -0.618158 4 C s
Vector 670 Occ=0.000000D+00 E= 9.412417D+00
MO Center= -1.8D-01, 5.7D-02, -9.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.201158 4 C s 246 -1.201922 9 C s
186 0.713030 7 C py 215 -0.707030 8 C py
428 0.692745 15 F dyz 602 0.629040 21 F dyz
399 0.574515 14 F dyz 151 0.554945 6 C s
238 0.526602 9 C s 203 0.517763 7 C dzz
Vector 671 Occ=0.000000D+00 E= 9.421586D+00
MO Center= -5.6D-02, 2.7D-01, -7.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.374554 5 C s 155 -1.040202 6 C s
184 1.002250 7 C s 217 -0.837594 8 C s
97 -0.795624 4 C s 199 -0.723860 7 C dxy
130 0.686720 5 C s 242 -0.660019 9 C s
151 0.614217 6 C s 229 0.581793 8 C dxz
Vector 672 Occ=0.000000D+00 E= 9.439089D+00
MO Center= 1.9D-01, -6.3D-01, -9.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.824689 8 C dxy 170 0.797615 6 C dxy
213 -0.740237 8 C s 202 -0.723517 7 C dyz
483 -0.608850 17 F dxy 231 -0.568312 8 C dyz
157 -0.563896 6 C py 454 -0.495184 16 F dxy
97 0.492423 4 C s 602 0.489752 21 F dyz
Vector 673 Occ=0.000000D+00 E= 9.459349D+00
MO Center= 7.1D-01, -1.3D+00, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.028694 6 C dxz 145 0.835680 5 C dzz
142 0.828762 5 C dxz 114 -0.693447 4 C dyy
141 0.594238 5 C dxy 155 0.589878 6 C s
217 -0.580302 8 C s 628 -0.566577 22 F dxy
126 -0.553319 5 C s 39 0.544971 2 C s
Vector 674 Occ=0.000000D+00 E= 9.467140D+00
MO Center= -3.7D-01, -7.1D-02, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.257091 5 C s 155 -0.943827 6 C s
200 -0.864724 7 C dxz 229 -0.777623 8 C dxz
513 0.664925 18 F dxz 172 0.625833 6 C dyy
203 -0.620576 7 C dzz 541 0.608250 19 F dxy
455 0.592968 16 F dxz 213 -0.568396 8 C s
Vector 675 Occ=0.000000D+00 E= 9.504493D+00
MO Center= -1.7D+00, 1.0D+00, -2.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.205327 10 C s 246 -1.023175 9 C s
289 0.911122 10 C dyz 258 0.831513 9 C dxz
358 0.818971 13 F s 287 0.799733 10 C dxz
188 0.760227 7 C s 286 -0.722545 10 C dxy
370 0.657089 13 F dyz 285 -0.652166 10 C dxx
Vector 676 Occ=0.000000D+00 E= 9.513913D+00
MO Center= -2.0D+00, 1.3D+00, -2.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.543617 9 C s 257 -1.060559 9 C dxy
188 -0.884405 7 C s 290 -0.871223 10 C dzz
312 0.764842 11 F dyz 271 0.755077 10 C s
329 0.726198 12 F s 258 -0.700554 9 C dxz
300 -0.695875 11 F s 275 -0.680553 10 C s
Vector 677 Occ=0.000000D+00 E= 9.595507D+00
MO Center= -1.9D+00, 9.5D-01, -2.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.368959 10 C s 242 -3.153427 9 C s
213 2.796986 8 C s 246 2.576658 9 C s
275 -2.082877 10 C s 288 -1.929441 10 C dyy
184 -1.822348 7 C s 290 -1.823366 10 C dzz
300 1.544553 11 F s 285 -1.460534 10 C dxx
Vector 678 Occ=0.000000D+00 E= 9.636829D+00
MO Center= -5.6D-01, 9.3D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.054196 7 C s 213 -3.284536 8 C s
155 -2.218022 6 C s 387 2.014822 14 F s
275 -1.457360 10 C s 416 -1.462714 15 F s
474 -1.416594 17 F s 244 -1.399625 9 C py
126 1.346043 5 C s 217 1.347639 8 C s
Vector 679 Occ=0.000000D+00 E= 9.653087D+00
MO Center= 1.2D+00, 2.1D-01, 7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.872260 6 C s 677 2.442651 24 F s
126 -2.070349 5 C s 99 -1.712382 4 C py
648 -1.382954 23 F s 130 1.325218 5 C s
159 1.298309 6 C s 100 1.250206 4 C pz
217 -1.220491 8 C s 689 1.209684 24 F dyz
Vector 680 Occ=0.000000D+00 E= 9.657112D+00
MO Center= 4.0D-01, -2.1D-01, 4.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.845635 8 C s 217 1.936195 8 C s
532 -1.802326 19 F s 159 -1.777890 6 C s
130 -1.726556 5 C s 126 -1.708689 5 C s
186 1.687585 7 C py 561 1.688712 20 F s
242 -1.668551 9 C s 97 1.614802 4 C s
Vector 681 Occ=0.000000D+00 E= 9.662862D+00
MO Center= 6.9D-02, 4.9D-01, -8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.145924 9 C s 213 -2.534943 8 C s
184 2.479366 7 C s 97 1.909047 4 C s
188 -1.784865 7 C s 445 -1.606291 16 F s
677 1.448227 24 F s 503 1.278220 18 F s
387 -1.252143 14 F s 214 1.215872 8 C px
Vector 682 Occ=0.000000D+00 E= 9.669142D+00
MO Center= 6.5D-01, -8.6D-01, 6.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.158165 4 C s 126 -2.609402 5 C s
159 -2.272530 6 C s 590 2.131038 21 F s
188 -2.027260 7 C s 619 -1.894035 22 F s
246 1.811542 9 C s 129 -1.595728 5 C pz
648 1.480324 23 F s 594 1.435307 21 F s
Vector 683 Occ=0.000000D+00 E= 9.677789D+00
MO Center= 1.0D+00, -6.8D-01, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.707956 6 C s 101 2.264158 4 C s
184 -2.269712 7 C s 97 -1.882837 4 C s
619 -1.860519 22 F s 706 -1.784353 25 F s
242 -1.610556 9 C s 532 -1.325207 19 F s
186 1.305241 7 C py 648 1.272534 23 F s
Vector 684 Occ=0.000000D+00 E= 9.681390D+00
MO Center= -2.5D-01, -3.5D-01, -1.0D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.272885 17 F s 215 1.710066 8 C py
213 1.533802 8 C s 445 -1.137234 16 F s
590 1.082808 21 F s 476 1.063420 17 F py
246 1.031826 9 C s 300 -0.973976 11 F s
329 0.973791 12 F s 214 0.939742 8 C px
Vector 685 Occ=0.000000D+00 E= 9.689962D+00
MO Center= -4.8D-01, -1.2D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.338214 8 C s 184 2.218586 7 C s
185 2.098079 7 C px 503 1.892195 18 F s
242 1.775299 9 C s 532 -1.770016 19 F s
619 1.564346 22 F s 507 1.312228 18 F s
129 1.278211 5 C pz 416 1.095973 15 F s
Vector 686 Occ=0.000000D+00 E= 9.691879D+00
MO Center= -8.9D-03, -8.2D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.797140 5 C s 590 -2.023846 21 F s
242 1.803733 9 C s 97 -1.732494 4 C s
561 1.694622 20 F s 158 1.658237 6 C pz
648 1.580735 23 F s 155 -1.378735 6 C s
474 1.298264 17 F s 214 1.242678 8 C px
Vector 687 Occ=0.000000D+00 E= 9.705014D+00
MO Center= -1.1D+00, 1.2D+00, -2.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.864198 10 C pz 387 1.840446 14 F s
329 -1.718983 12 F s 358 1.488066 13 F s
213 -1.327285 8 C s 214 1.298963 8 C px
244 -1.236470 9 C py 130 1.190857 5 C s
445 -1.180513 16 F s 217 -1.084249 8 C s
Vector 688 Occ=0.000000D+00 E= 9.713751D+00
MO Center= -1.1D+00, 7.6D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.167934 6 C s 271 -2.149435 10 C s
246 -2.132653 9 C s 358 -1.860570 13 F s
213 1.752220 8 C s 273 1.655362 10 C py
300 1.650174 11 F s 445 1.265472 16 F s
474 1.187973 17 F s 101 1.096466 4 C s
Vector 689 Occ=0.000000D+00 E= 9.720965D+00
MO Center= 6.8D-01, -1.1D+00, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.165374 5 C s 648 2.157015 23 F s
184 -1.682957 7 C s 242 -1.659630 9 C s
128 1.613821 5 C py 143 -1.510748 5 C dyy
619 1.448009 22 F s 445 1.368316 16 F s
145 -1.343543 5 C dzz 590 1.298214 21 F s
Vector 690 Occ=0.000000D+00 E= 9.740856D+00
MO Center= -9.5D-02, -8.6D-01, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.063192 6 C s 184 -2.895678 7 C s
97 -2.673475 4 C s 561 2.455249 20 F s
157 2.079975 6 C py 159 -1.812591 6 C s
217 1.655222 8 C s 445 -1.640188 16 F s
101 1.453212 4 C s 130 -1.310708 5 C s
Vector 691 Occ=0.000000D+00 E= 9.744972D+00
MO Center= -5.5D-01, -3.9D-01, -6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.791195 6 C s 561 2.128316 20 F s
126 -2.076590 5 C s 503 1.896331 18 F s
101 1.712600 4 C s 213 -1.714600 8 C s
159 -1.656622 6 C s 188 -1.587981 7 C s
706 -1.504173 25 F s 97 -1.381737 4 C s
Vector 692 Occ=0.000000D+00 E= 1.756699D+01
MO Center= 7.8D-01, 8.1D-01, 3.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.246066 2 C s 6 6.189241 1 O s
10 5.172128 1 O s 64 4.511002 3 O s
68 4.108015 3 O s 14 -3.517739 1 O s
18 -2.679663 1 O dxx 21 -2.669752 1 O dyy
23 -2.668962 1 O dzz 130 -2.283568 5 C s
Vector 693 Occ=0.000000D+00 E= 1.771162D+01
MO Center= 8.7D-01, 2.1D-01, 4.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.887462 3 O s 64 5.945866 3 O s
10 -5.238288 1 O s 6 -4.325881 1 O s
101 -3.194979 4 C s 81 -2.688506 3 O dzz
76 -2.673480 3 O dxx 79 -2.676166 3 O dyy
82 -2.401477 3 O dxx 85 -2.341975 3 O dyy
Vector 694 Occ=0.000000D+00 E= 2.283210D+01
MO Center= -1.9D+00, 1.5D+00, -2.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.095935 12 F s 354 -4.942337 13 F s
329 3.713462 12 F s 358 -3.654508 13 F s
412 -2.846187 15 F s 246 2.630507 9 C s
296 -2.259410 11 F s 416 -2.165555 15 F s
337 -2.054423 12 F dxx 340 -2.052249 12 F dyy
Vector 695 Occ=0.000000D+00 E= 2.288789D+01
MO Center= -2.2D+00, 1.3D+00, -3.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.892344 13 F s 296 -4.747174 11 F s
358 4.394229 13 F s 300 -3.581445 11 F s
325 2.541025 12 F s 366 -2.374385 13 F dxx
369 -2.384475 13 F dyy 371 -2.370089 13 F dzz
372 -2.009538 13 F dxx 377 -2.013871 13 F dzz
Vector 696 Occ=0.000000D+00 E= 2.302702D+01
MO Center= 2.9D-01, 2.9D-01, -1.6D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 4.479669 15 F s 416 3.774412 15 F s
383 -3.494471 14 F s 387 -3.052639 14 F s
470 2.961771 17 F s 615 -2.810697 22 F s
474 2.631203 17 F s 619 -2.340969 22 F s
528 -2.257591 19 F s 441 -2.126109 16 F s
Vector 697 Occ=0.000000D+00 E= 2.304139D+01
MO Center= 1.7D+00, -8.3D-01, 1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
702 5.816265 25 F s 706 4.809970 25 F s
101 4.155458 4 C s 557 2.725119 20 F s
586 -2.587809 21 F s 43 -2.420808 2 C s
97 -2.431749 4 C s 217 2.408676 8 C s
714 -2.384509 25 F dxx 717 -2.381571 25 F dyy
Vector 698 Occ=0.000000D+00 E= 2.310123D+01
MO Center= 7.1D-01, -1.5D+00, 9.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
644 6.364011 23 F s 648 5.414996 23 F s
656 -2.610072 23 F dxx 659 -2.618347 23 F dyy
661 -2.615869 23 F dzz 615 -2.590868 22 F s
296 2.412688 11 F s 619 -2.422936 22 F s
662 -2.301206 23 F dxx 665 -2.270992 23 F dyy
Vector 699 Occ=0.000000D+00 E= 2.311138D+01
MO Center= 6.8D-01, -1.5D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
702 3.918132 25 F s 441 -3.516058 16 F s
246 -3.466446 9 C s 706 3.401443 25 F s
101 3.203495 4 C s 445 -2.979011 16 F s
217 2.844623 8 C s 130 -2.757687 5 C s
159 -2.710960 6 C s 412 -2.558515 15 F s
Vector 700 Occ=0.000000D+00 E= 2.311580D+01
MO Center= -5.8D-01, -3.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.025465 11 F s 275 3.409229 10 C s
300 3.232378 11 F s 470 3.014775 17 F s
528 -2.747750 19 F s 615 2.708335 22 F s
474 2.556912 17 F s 619 2.493229 22 F s
412 -2.315655 15 F s 532 -2.289126 19 F s
Vector 701 Occ=0.000000D+00 E= 2.318269D+01
MO Center= -1.1D+00, 6.5D-01, -2.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.535813 12 F s 329 3.918744 12 F s
296 3.513970 11 F s 412 3.518574 15 F s
470 -3.279681 17 F s 416 2.993531 15 F s
300 2.922160 11 F s 474 -2.605367 17 F s
130 2.489321 5 C s 246 2.233709 9 C s
Vector 702 Occ=0.000000D+00 E= 2.325612D+01
MO Center= -8.5D-01, -3.3D-01, 2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 5.009424 18 F s 503 4.416159 18 F s
586 -4.234803 21 F s 590 -3.881119 21 F s
246 3.602262 9 C s 275 -3.152272 10 C s
441 -2.473379 16 F s 445 -2.091004 16 F s
511 -2.076215 18 F dxx 514 -2.068177 18 F dyy
Vector 703 Occ=0.000000D+00 E= 2.329021D+01
MO Center= -1.7D-01, -6.6D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 5.579063 20 F s 561 5.041807 20 F s
101 -4.966475 4 C s 246 4.100001 9 C s
383 3.913323 14 F s 275 -3.687721 10 C s
387 3.692772 14 F s 159 2.675219 6 C s
565 -2.373078 20 F s 615 -2.328295 22 F s
Vector 704 Occ=0.000000D+00 E= 2.332219D+01
MO Center= 9.5D-02, -1.4D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.516906 4 C s 499 4.036523 18 F s
673 3.952530 24 F s 503 3.877677 18 F s
677 3.708144 24 F s 590 3.667602 21 F s
586 3.614109 21 F s 246 -3.423982 9 C s
383 -2.346236 14 F s 43 -2.323101 2 C s
Vector 705 Occ=0.000000D+00 E= 2.336265D+01
MO Center= 6.0D-01, -6.3D-03, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.799901 9 C s 275 -6.332628 10 C s
188 -4.285469 7 C s 101 -3.530261 4 C s
383 3.491339 14 F s 673 -3.422183 24 F s
615 3.310552 22 F s 387 3.164728 14 F s
677 -3.126445 24 F s 470 3.086631 17 F s
Vector 706 Occ=0.000000D+00 E= 2.340748D+01
MO Center= 4.9D-01, -3.2D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.920878 4 C s 673 4.374835 24 F s
159 -4.264392 6 C s 677 4.180129 24 F s
474 3.517229 17 F s 470 3.441857 17 F s
503 -3.278135 18 F s 43 -2.966565 2 C s
499 -2.918519 18 F s 217 2.739690 8 C s
Vector 707 Occ=0.000000D+00 E= 2.346007D+01
MO Center= 4.9D-01, -8.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.379834 8 C s 159 -7.423765 6 C s
130 -6.844654 5 C s 441 4.638513 16 F s
445 4.606984 16 F s 101 4.032112 4 C s
615 -3.451567 22 F s 619 -3.322780 22 F s
586 -3.004168 21 F s 155 2.881255 6 C s
Vector 708 Occ=0.000000D+00 E= 2.349988D+01
MO Center= -2.9D-01, 5.8D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 6.706124 19 F s 528 6.463079 19 F s
246 -6.031678 9 C s 188 5.969846 7 C s
159 5.698666 6 C s 101 -4.354510 4 C s
536 -3.747656 19 F s 540 -2.731056 19 F dxx
543 -2.740762 19 F dyy 545 -2.737819 19 F dzz
Vector 709 Occ=0.000000D+00 E= 3.539521D+01
MO Center= 1.2D+00, -8.0D-02, 2.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.174174 2 C s 97 7.224539 4 C s
126 5.221530 5 C s 35 4.605940 2 C s
31 -3.725503 2 C s 53 -2.637819 2 C dxx
58 -2.626631 2 C dzz 56 -2.402382 2 C dyy
47 -2.340543 2 C dxx 52 -2.283720 2 C dzz
Vector 710 Occ=0.000000D+00 E= 3.543789D+01
MO Center= -5.8D-01, 5.4D-01, -1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.981197 9 C s 213 7.860219 8 C s
271 5.378525 10 C s 184 4.117846 7 C s
155 2.981734 6 C s 238 2.934063 9 C s
234 -2.869913 9 C s 256 -2.377891 9 C dxx
261 -2.357180 9 C dzz 205 -2.288900 8 C s
Vector 711 Occ=0.000000D+00 E= 3.557200D+01
MO Center= 2.0D-01, -1.8D-01, 9.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.692650 6 C s 39 7.647817 2 C s
271 5.948220 10 C s 126 -5.902500 5 C s
242 4.332036 9 C s 97 -3.496293 4 C s
31 -2.335284 2 C s 147 2.205636 6 C s
35 2.065957 2 C s 53 -2.030177 2 C dxx
Vector 712 Occ=0.000000D+00 E= 3.573463D+01
MO Center= -2.3D-01, 1.5D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.493105 10 C s 184 -8.528885 7 C s
97 7.071891 4 C s 126 5.619178 5 C s
39 -4.694508 2 C s 213 -3.350342 8 C s
263 -2.599756 10 C s 288 -2.453624 10 C dyy
285 -2.397791 10 C dxx 290 -2.402990 10 C dzz
Vector 713 Occ=0.000000D+00 E= 3.596124D+01
MO Center= -2.6D-01, 1.3D-01, -3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.373851 10 C s 97 -8.001768 4 C s
155 8.006858 6 C s 242 -6.873596 9 C s
213 -3.478353 8 C s 184 2.634805 7 C s
39 2.574249 2 C s 263 -2.397041 10 C s
147 -2.366935 6 C s 288 -2.351519 10 C dyy
Vector 714 Occ=0.000000D+00 E= 3.603564D+01
MO Center= 1.6D-01, 1.0D-01, -8.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.683719 8 C s 242 -9.818516 9 C s
126 -7.849297 5 C s 97 6.456723 4 C s
271 4.530482 10 C s 232 -2.775263 8 C dzz
205 -2.698393 8 C s 230 -2.697994 8 C dyy
227 -2.655677 8 C dxx 234 2.665631 9 C s
Vector 715 Occ=0.000000D+00 E= 3.618363D+01
MO Center= 6.5D-03, -8.3D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.499179 6 C s 184 -9.654062 7 C s
126 -8.881487 5 C s 97 3.656896 4 C s
242 3.406685 9 C s 147 -3.036497 6 C s
174 -3.042998 6 C dzz 169 -3.015277 6 C dxx
172 -3.004455 6 C dyy 203 2.520437 7 C dzz
Vector 716 Occ=0.000000D+00 E= 3.625508D+01
MO Center= 2.4D-01, -3.2D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.626458 7 C s 213 -10.065285 8 C s
126 -7.200875 5 C s 97 6.661014 4 C s
176 -2.754790 7 C s 198 -2.743035 7 C dxx
201 -2.693455 7 C dyy 203 -2.646504 7 C dzz
205 2.553220 8 C s 227 2.536635 8 C dxx
Vector 717 Occ=0.000000D+00 E= 6.707641D+01
MO Center= 8.3D-01, 4.5D-01, 4.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.058469 2 C s 68 5.372409 3 O s
10 4.152144 1 O s 64 3.802773 3 O s
6 3.701970 1 O s 14 -3.442596 1 O s
60 -3.185129 3 O s 2 -2.999080 1 O s
130 -2.522534 5 C s 72 -2.474987 3 O s
Vector 718 Occ=0.000000D+00 E= 6.741809D+01
MO Center= 8.2D-01, 5.7D-01, 3.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.346119 1 O s 68 -6.262847 3 O s
6 3.687600 1 O s 101 3.509518 4 C s
64 -3.427961 3 O s 2 -3.208832 1 O s
60 3.017564 3 O s 14 -2.753164 1 O s
159 -2.307654 6 C s 24 -2.034870 1 O dxx
Vector 719 Occ=0.000000D+00 E= 8.473924D+01
MO Center= -1.9D+00, 1.6D+00, -2.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.351176 13 F s 354 3.210563 13 F s
329 -3.111677 12 F s 325 -3.020351 12 F s
246 -2.645788 9 C s 350 -2.621068 13 F s
321 2.475392 12 F s 416 1.900849 15 F s
188 1.790861 7 C s 412 1.758403 15 F s
Vector 720 Occ=0.000000D+00 E= 8.494355D+01
MO Center= -2.2D+00, 1.1D+00, -3.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.584226 13 F s 354 3.418590 13 F s
300 -3.283434 11 F s 296 -3.102362 11 F s
350 -2.787156 13 F s 292 2.538108 11 F s
349 1.820340 13 F s 304 1.773622 11 F s
329 1.736400 12 F s 325 1.688620 12 F s
Vector 721 Occ=0.000000D+00 E= 8.548492D+01
MO Center= 1.6D+00, -8.8D-01, 1.6D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
706 4.111237 25 F s 702 3.489143 25 F s
101 3.399064 4 C s 698 -2.884937 25 F s
561 2.273479 20 F s 217 2.205422 8 C s
97 -2.135419 4 C s 43 -2.031149 2 C s
557 1.938999 20 F s 590 -1.885981 21 F s
Vector 722 Occ=0.000000D+00 E= 8.551877D+01
MO Center= 3.2D-01, 4.0D-01, -2.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.766796 15 F s 412 3.182171 15 F s
387 -2.637369 14 F s 408 -2.624502 15 F s
246 2.372992 9 C s 619 -2.265955 22 F s
101 -2.170465 4 C s 474 2.127705 17 F s
383 -2.101380 14 F s 615 -1.901814 22 F s
Vector 723 Occ=0.000000D+00 E= 8.568895D+01
MO Center= 3.3D-01, -4.9D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
648 3.269685 23 F s 644 2.858520 23 F s
275 2.509737 10 C s 640 -2.338260 23 F s
706 -2.324731 25 F s 702 -2.113480 25 F s
532 -2.051641 19 F s 300 1.974971 11 F s
217 -1.956274 8 C s 101 -1.882966 4 C s
Vector 724 Occ=0.000000D+00 E= 8.577163D+01
MO Center= 7.9D-01, -9.8D-01, 4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
619 3.322331 22 F s 648 -3.057526 23 F s
615 2.582309 22 F s 101 -2.271774 4 C s
644 -2.253009 23 F s 611 -2.159687 22 F s
706 -1.981134 25 F s 445 1.905347 16 F s
640 1.905785 23 F s 503 -1.782864 18 F s
Vector 725 Occ=0.000000D+00 E= 8.578861D+01
MO Center= -2.9D-01, -4.4D-01, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.971233 9 C s 275 -3.583463 10 C s
130 3.137965 5 C s 300 -2.991359 11 F s
648 2.692846 23 F s 296 -2.591850 11 F s
217 -2.420469 8 C s 474 -2.393734 17 F s
101 -2.373534 4 C s 644 2.365111 23 F s
Vector 726 Occ=0.000000D+00 E= 8.598853D+01
MO Center= -1.2D+00, 6.3D-01, -2.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.674615 12 F s 325 3.023237 12 F s
130 2.733245 5 C s 416 2.699190 15 F s
474 -2.673650 17 F s 217 -2.602351 8 C s
321 -2.484744 12 F s 300 2.371427 11 F s
470 -2.364529 17 F s 412 2.262687 15 F s
Vector 727 Occ=0.000000D+00 E= 8.630961D+01
MO Center= -6.8D-01, -4.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.344778 9 C s 503 3.826145 18 F s
590 -3.594182 21 F s 499 3.038693 18 F s
275 -2.903191 10 C s 586 -2.788912 21 F s
495 -2.508336 18 F s 582 2.308149 21 F s
619 2.139879 22 F s 445 -1.930003 16 F s
Vector 728 Occ=0.000000D+00 E= 8.638531D+01
MO Center= -2.7D-01, -5.7D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.132169 4 C s 246 -4.861465 9 C s
561 -4.636200 20 F s 275 3.933376 10 C s
557 -3.597037 20 F s 387 -3.412468 14 F s
159 -2.961306 6 C s 553 2.975008 20 F s
383 -2.583322 14 F s 565 2.236408 20 F s
Vector 729 Occ=0.000000D+00 E= 8.654243D+01
MO Center= 5.7D-01, 4.4D-01, 4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.106881 9 C s 101 -5.170137 4 C s
677 -4.617625 24 F s 673 -3.420254 24 F s
188 -3.160016 7 C s 503 -3.048210 18 F s
387 2.870373 14 F s 669 2.849554 24 F s
275 -2.804455 10 C s 681 2.680068 24 F s
Vector 730 Occ=0.000000D+00 E= 8.661361D+01
MO Center= 2.9D-01, -6.4D-01, -3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.406331 9 C s 275 -5.089443 10 C s
188 -3.686414 7 C s 590 3.307386 21 F s
619 3.012605 22 F s 130 2.976041 5 C s
474 2.639663 17 F s 416 2.623830 15 F s
615 2.287169 22 F s 126 -2.275103 5 C s
Vector 731 Occ=0.000000D+00 E= 8.684939D+01
MO Center= 3.6D-01, -1.5D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.628461 4 C s 159 -4.776275 6 C s
246 4.290371 9 C s 677 3.944774 24 F s
188 -3.694928 7 C s 503 -3.624743 18 F s
673 2.883435 24 F s 217 2.797291 8 C s
43 -2.749277 2 C s 474 2.591046 17 F s
Vector 732 Occ=0.000000D+00 E= 8.706464D+01
MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.311706 8 C s 159 -7.819293 6 C s
130 -6.656729 5 C s 101 4.701305 4 C s
445 4.494059 16 F s 441 3.116710 16 F s
619 -3.067627 22 F s 155 2.799491 6 C s
437 -2.624247 16 F s 590 -2.541354 21 F s
Vector 733 Occ=0.000000D+00 E= 8.722462D+01
MO Center= -4.4D-01, 4.2D-01, 5.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 6.404859 19 F s 188 5.333442 7 C s
528 4.217656 19 F s 246 -4.179576 9 C s
159 3.984075 6 C s 536 -3.674161 19 F s
524 -3.567931 19 F s 474 3.407443 17 F s
101 -3.087680 4 C s 184 -2.355486 7 C s
center of mass
--------------
x = -0.01356603 y = -0.01217136 z = -0.04955146
moments of inertia (a.u.)
------------------
10897.465069114776 1058.851869633707 -3200.916013359324
1058.851869633707 11721.730183552549 2018.788155165765
-3200.916013359324 2018.788155165765 6331.347452210198
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -100.000000 -100.000000 200.000000
1 1 0 0 0.037831 0.018916 0.018916 0.000000
1 0 1 0 1.096200 0.548100 0.548100 0.000000
1 0 0 1 -1.138445 -0.569223 -0.569223 -0.000000
2 2 0 0 -101.166017 -906.043875 -906.043875 1710.921733
2 1 1 0 2.916079 252.782972 252.782972 -502.649865
2 1 0 1 -0.496705 -775.026537 -775.026537 1549.556369
2 0 2 0 -99.534846 -710.938156 -710.938156 1322.341467
2 0 1 1 5.766340 479.436170 479.436170 -953.106001
2 0 0 2 -117.816150 -2039.019003 -2039.019003 3960.221855
Task times cpu: 113.6s wall: 120.0s
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-pbe-181061.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 100 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.50341477108981902
Task times cpu: 0.9s wall: 1.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-181061.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 101 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.28629589211303846
Task times cpu: 0.9s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 227704 66887720
maximum total K-bytes 228 66888
maximum total M-bytes 1 67
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, 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: 115.4s wall: 124.0s
SLURM_JOB_ID: 49513
ID User Partition # Nodes Time [s] Cost [BU/hour] Cost [BU]
----- ------------ --------- ------- -------- -------------- ---------
49513 eric.bylaska bsc120c 1 130 1.200 0.043
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME