Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=44400
bylaska@archive.emsl.pnl.gov:chemdb2/66/23/nwchemarrows.out-418343-2017-10-9-15:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 77790 ########################
#
# NWChemJobId: 59dbc4fa49db98a31f61424f
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Oct 9 11:50:11 2017
# - adding tag osmiles:ClC[CH2+]CCl:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 77790
# - mformula = C3Cl2H6
# - name = ClC[CH2+]CCl
# - smiles = ClC[CH2+]CCl
# - csmiles = ClC[CH2+]CCl
# - InChI = InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2/q+1
# - InChIKey = SOZXYXBRZSHBAB-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H Cl
#
#
#
#
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# Cl _____________|_ ______________ H
# / \__ __/ \
# | \__ __/ |
# / \__ _/ \
# / \__ __/ \
# / \__ __/ \
# | \+_/ |
# / / \ \
# / / | \
# / \
# | \
# H / \ H
# / |
# / \
# / \
#
#
#
# H H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky "
#vtag= osmiles:ClC[CH2+]CCl:osmiles
echo
start dft-pbe0-C3Cl2H6-77790
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Cl 3.29929 -0.06402 -1.94385
C 2.85463 -0.14197 -0.22290
C 3.52023 0.96741 0.58482
H 3.22694 1.93956 0.16979
H 3.12401 0.93988 1.60786
C 5.04303 0.90225 0.63711
Cl 5.61395 -0.56706 1.46205
H 3.11165 -1.13663 0.14955
H 1.76615 -0.03634 -0.16943
H 5.43079 1.75626 1.20118
H 5.49297 0.92892 -0.35899
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 2
xc pbe0
iterations 5001
end
driver; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.750000 2.096000 2.096000 1.172000 1.172000 2.096000 1.750000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-C3Cl2H6-77790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
29
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-C3Cl2H6-77790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
30
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-C3Cl2H6-77790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
28
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-C3Cl2H6-77790.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
29
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 77790 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we29676
program = /home/bylaska/bin/nwchem
date = Mon Oct 9 12:19:03 2017
compiled = Tue_Sep_12_13:47:34_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27881
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-C3Cl2H6-77790.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C3Cl2H6-77790.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
-------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.87631224 -0.13349293 -1.95080759
2 C 6.0000 -1.32097224 -0.21144293 -0.22985759
3 C 6.0000 -0.65537224 0.89793707 0.57786241
4 H 1.0000 -0.94866224 1.87008707 0.16283241
5 H 1.0000 -1.05159224 0.87040707 1.60090241
6 C 6.0000 0.86742776 0.83277707 0.63015241
7 Cl 17.0000 1.43834776 -0.63653293 1.45509241
8 H 1.0000 -1.06395224 -1.20610293 0.14259241
9 H 1.0000 -2.40945224 -0.10581293 -0.17638759
10 H 1.0000 1.25518776 1.68678707 1.19422241
11 H 1.0000 1.31736776 0.85944707 -0.36594759
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 275.5684318612
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.77918
2 Stretch 2 3 1.52518
3 Stretch 2 8 1.09276
4 Stretch 2 9 1.09490
5 Stretch 3 4 1.09697
6 Stretch 3 5 1.09743
7 Stretch 3 6 1.52509
8 Stretch 6 7 1.77914
9 Stretch 6 10 1.09447
10 Stretch 6 11 1.09333
11 Bend 1 2 3 111.79720
12 Bend 1 2 8 108.10600
13 Bend 1 2 9 106.94597
14 Bend 2 3 4 109.12112
15 Bend 2 3 5 108.53492
16 Bend 2 3 6 115.01363
17 Bend 3 2 8 112.26756
18 Bend 3 2 9 109.74373
19 Bend 3 6 7 111.81414
20 Bend 3 6 10 109.76056
21 Bend 3 6 11 112.24909
22 Bend 4 3 5 106.16453
23 Bend 4 3 6 108.52980
24 Bend 5 3 6 109.11506
25 Bend 7 6 10 106.96277
26 Bend 7 6 11 108.09084
27 Bend 8 2 9 107.75770
28 Bend 10 6 11 107.74088
29 Torsion 1 2 3 4 58.40624
30 Torsion 1 2 3 5 173.68420
31 Torsion 1 2 3 6 -63.79770
32 Torsion 2 3 6 7 -63.74034
33 Torsion 2 3 6 10 177.72397
34 Torsion 2 3 6 11 57.93620
35 Torsion 4 3 2 8 -179.89649
36 Torsion 4 3 2 9 -60.08697
37 Torsion 4 3 6 7 173.73760
38 Torsion 4 3 6 10 55.20191
39 Torsion 4 3 6 11 -64.58587
40 Torsion 5 3 2 8 -64.61854
41 Torsion 5 3 2 9 55.19099
42 Torsion 5 3 6 7 58.46565
43 Torsion 5 3 6 10 -60.07004
44 Torsion 5 3 6 11 -179.85782
45 Torsion 6 3 2 8 57.89956
46 Torsion 6 3 2 9 177.70908
XYZ format geometry
-------------------
11
geometry
Cl -0.87631224 -0.13349293 -1.95080759
C -1.32097224 -0.21144293 -0.22985759
C -0.65537224 0.89793707 0.57786241
H -0.94866224 1.87008707 0.16283241
H -1.05159224 0.87040707 1.60090241
C 0.86742776 0.83277707 0.63015241
Cl 1.43834776 -0.63653293 1.45509241
H -1.06395224 -1.20610293 0.14259241
H -2.40945224 -0.10581293 -0.17638759
H 1.25518776 1.68678707 1.19422241
H 1.31736776 0.85944707 -0.36594759
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.36216 | 1.77918
3 C | 2 C | 2.88216 | 1.52518
4 H | 3 C | 2.07297 | 1.09697
5 H | 3 C | 2.07385 | 1.09743
6 C | 3 C | 2.88200 | 1.52509
7 Cl | 6 C | 3.36209 | 1.77914
8 H | 2 C | 2.06502 | 1.09276
9 H | 2 C | 2.06906 | 1.09490
10 H | 6 C | 2.06825 | 1.09447
11 H | 6 C | 2.06610 | 1.09333
------------------------------------------------------------------------------
number of included internuclear distances: 10
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 C | 111.80
1 Cl | 2 C | 8 H | 108.11
1 Cl | 2 C | 9 H | 106.95
3 C | 2 C | 8 H | 112.27
3 C | 2 C | 9 H | 109.74
8 H | 2 C | 9 H | 107.76
2 C | 3 C | 4 H | 109.12
2 C | 3 C | 5 H | 108.53
2 C | 3 C | 6 C | 115.01
4 H | 3 C | 5 H | 106.16
4 H | 3 C | 6 C | 108.53
5 H | 3 C | 6 C | 109.12
3 C | 6 C | 7 Cl | 111.81
3 C | 6 C | 10 H | 109.76
3 C | 6 C | 11 H | 112.25
7 Cl | 6 C | 10 H | 106.96
7 Cl | 6 C | 11 H | 108.09
10 H | 6 C | 11 H | 107.74
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
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
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.87631224 -0.13349293 -1.95080759
2 C 6.0000 -1.32097224 -0.21144293 -0.22985759
3 C 6.0000 -0.65537224 0.89793707 0.57786241
4 H 1.0000 -0.94866224 1.87008707 0.16283241
5 H 1.0000 -1.05159224 0.87040707 1.60090241
6 C 6.0000 0.86742776 0.83277707 0.63015241
7 Cl 17.0000 1.43834776 -0.63653293 1.45509241
8 H 1.0000 -1.06395224 -1.20610293 0.14259241
9 H 1.0000 -2.40945224 -0.10581293 -0.17638759
10 H 1.0000 1.25518776 1.68678707 1.19422241
11 H 1.0000 1.31736776 0.85944707 -0.36594759
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 275.5684318612
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 15.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1034.96235810
Renormalizing density from 58.00 to 57
Non-variational initial energy
------------------------------
Total energy = -1026.018498
1-e energy = -1938.638794
2-e energy = 637.051864
HOMO = -0.630171
LUMO = -0.214183
Time after variat. SCF: 2.7
Time prior to 1st pass: 2.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252578
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.4269275681 -1.31D+03 3.64D-03 6.73D-01 13.6
4.08D-03 6.84D-01
d= 0,ls=0.0,diis 2 -1037.3929119631 3.40D-02 3.37D-03 3.87D-01 24.9
3.53D-03 3.59D-01
d= 0,ls=0.0,diis 3 -1037.5222901087 -1.29D-01 1.08D-03 8.16D-02 36.8
1.38D-03 8.90D-02
d= 0,ls=0.0,diis 4 -1037.5694509740 -4.72D-02 3.80D-04 6.09D-03 49.5
3.79D-04 5.59D-03
d= 0,ls=0.0,diis 5 -1037.5721477300 -2.70D-03 1.89D-04 7.33D-04 61.3
4.51D-04 6.54D-04
d= 0,ls=0.0,diis 6 -1037.5712853541 8.62D-04 1.33D-04 1.74D-03 74.1
3.31D-04 1.89D-03
Resetting Diis
d= 0,ls=0.0,diis 7 -1037.5726918444 -1.41D-03 4.95D-05 3.72D-05 86.8
7.29D-05 2.91D-05
d= 0,ls=0.0,diis 8 -1037.5727432171 -5.14D-05 2.00D-05 5.19D-06 98.8
6.34D-05 5.29D-06
d= 0,ls=0.0,diis 9 -1037.5727619629 -1.87D-05 1.08D-05 6.27D-06 109.8
2.83D-05 6.71D-06
d= 0,ls=0.0,diis 10 -1037.5727696461 -7.68D-06 8.43D-06 2.41D-06 120.7
2.54D-05 2.73D-06
d= 0,ls=0.0,diis 11 -1037.5727743774 -4.73D-06 2.74D-05 1.93D-06 131.7
9.64D-05 2.29D-06
d= 0,ls=0.0,diis 12 -1037.5727930946 -1.87D-05 1.22D-05 6.94D-07 143.9
4.75D-05 8.25D-07
d= 0,ls=0.0,diis 13 -1037.5727994305 -6.34D-06 2.58D-05 2.50D-07 155.7
9.94D-05 3.34D-07
d= 0,ls=0.0,diis 14 -1037.5728074726 -8.04D-06 1.40D-05 9.72D-08 166.0
5.70D-05 1.15D-07
d= 0,ls=0.0,diis 15 -1037.5728090027 -1.53D-06 2.09D-06 7.02D-09 175.6
7.42D-06 5.89D-09
d= 0,ls=0.0,diis 16 -1037.5728090359 -3.32D-08 4.32D-07 8.27D-10 187.4
1.53D-06 8.21D-10
Total DFT energy = -1037.572809035880
One electron energy = -1963.752643301500
Coulomb energy = 724.809333772605
Exchange-Corr. energy = -74.197931368224
Nuclear repulsion energy = 275.568431861239
Numeric. integr. density = 57.000029650742
Total iterative time = 184.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019748D+02
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653837 7 Cl s 145 0.411794 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019748D+02
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653837 1 Cl s 1 0.411794 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.049953D+01
MO Center= 8.6D-01, 8.3D-01, 6.3D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.564646 6 C s 117 0.454958 6 C s
125 0.058236 6 C s
Vector 4 Occ=1.000000D+00 E=-1.049947D+01
MO Center= -1.3D+00, -2.1D-01, -2.3D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.564646 2 C s 39 0.454961 2 C s
47 0.057934 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044448D+01
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565133 3 C s 68 0.455169 3 C s
76 0.064265 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781573D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609550 7 Cl s 147 0.503599 7 Cl s
146 -0.328126 7 Cl s 145 -0.121809 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.781563D+00
MO Center= -8.8D-01, -1.3D-01, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609550 1 Cl s 3 0.503599 1 Cl s
2 -0.328126 1 Cl s 1 -0.121809 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.516620D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.956989 7 Cl py 153 0.717241 7 Cl pz
151 -0.293239 7 Cl px 155 0.256930 7 Cl py
156 0.192548 7 Cl pz 154 -0.078730 7 Cl px
158 0.041627 7 Cl py 159 0.030906 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.516615D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.934507 1 Cl px 8 -0.713590 1 Cl py
9 -0.365697 1 Cl pz 10 0.250886 1 Cl px
11 -0.191574 1 Cl py 12 -0.098191 1 Cl pz
13 0.040503 1 Cl px 14 -0.030856 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515671D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.998642 7 Cl pz 152 -0.659583 7 Cl py
151 0.288892 7 Cl px 156 0.268110 7 Cl pz
155 -0.177095 7 Cl py 154 0.077566 7 Cl px
159 0.043422 7 Cl pz 158 -0.028962 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515655D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.148267 1 Cl pz 8 -0.426488 1 Cl py
12 0.308293 1 Cl pz 7 0.124047 1 Cl px
11 -0.114496 1 Cl py 15 0.050158 1 Cl pz
10 0.033296 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.506193D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.160821 7 Cl px 152 0.406268 7 Cl py
154 0.311574 7 Cl px 155 0.109046 7 Cl py
153 -0.067479 7 Cl pz 157 0.049663 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.506182D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.908682 1 Cl py 7 0.792439 1 Cl px
9 0.251892 1 Cl pz 11 0.243897 1 Cl py
10 0.212697 1 Cl px 12 0.067610 1 Cl pz
14 0.038876 1 Cl py 13 0.033905 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.131619D+00
MO Center= 3.9D-02, -5.2D-02, -3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.408947 1 Cl s 149 0.409421 7 Cl s
4 -0.221863 1 Cl s 148 -0.222119 7 Cl s
43 0.185154 2 C s 121 0.185353 6 C s
72 0.134641 3 C s 6 0.122642 1 Cl s
150 0.122780 7 Cl s 3 -0.119535 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.112307D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.472150 1 Cl s 149 -0.471718 7 Cl s
4 -0.256120 1 Cl s 148 0.255885 7 Cl s
43 0.158704 2 C s 121 -0.158527 6 C s
6 0.148860 1 Cl s 150 -0.148726 7 Cl s
3 -0.138037 1 Cl s 147 0.137910 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.000134D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.330380 3 C s 5 0.318311 1 Cl s
149 0.318423 7 Cl s 43 -0.176903 2 C s
121 -0.177069 6 C s 4 -0.170871 1 Cl s
148 -0.170931 7 Cl s 68 0.118843 3 C s
6 0.114575 1 Cl s 150 0.114614 7 Cl s
Vector 17 Occ=1.000000D+00 E=-9.124453D-01
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.316725 2 C s 121 -0.316597 6 C s
5 -0.243646 1 Cl s 149 0.243479 7 Cl s
4 0.131845 1 Cl s 148 -0.131756 7 Cl s
6 -0.109740 1 Cl s 150 0.109678 7 Cl s
39 -0.104809 2 C s 117 0.104765 6 C s
Vector 18 Occ=1.000000D+00 E=-8.208740D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273298 3 C s 43 -0.214538 2 C s
121 -0.214582 6 C s 5 0.151779 1 Cl s
149 0.151905 7 Cl s 76 0.126890 3 C s
122 -0.097671 6 C px 68 -0.095590 3 C s
18 -0.095010 1 Cl pz 183 -0.095420 8 H s
Vector 19 Occ=1.000000D+00 E=-7.153796D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.189282 3 C s 44 0.182945 2 C px
193 -0.146484 9 H s 203 -0.146207 10 H s
16 0.130415 1 Cl px 40 0.124836 2 C px
124 -0.125350 6 C pz 123 -0.114564 6 C py
48 0.105512 2 C px 162 -0.103542 7 Cl pz
Vector 20 Occ=1.000000D+00 E=-7.130993D-01
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -0.152438 6 C pz 75 -0.150826 3 C pz
45 0.146694 2 C py 183 -0.131566 8 H s
213 0.132218 11 H s 51 -0.117519 2 C s
129 0.117518 6 C s 160 0.115146 7 Cl px
18 0.111184 1 Cl pz 17 0.107573 1 Cl py
Vector 21 Occ=1.000000D+00 E=-6.733182D-01
MO Center= -9.9D-02, 1.4D-01, 9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.236581 1 Cl pz 162 0.190338 7 Cl pz
161 -0.159313 7 Cl py 123 0.157716 6 C py
9 -0.148371 1 Cl pz 46 -0.128027 2 C pz
153 -0.117859 7 Cl pz 6 -0.114905 1 Cl s
150 0.115241 7 Cl s 73 0.108683 3 C px
Vector 22 Occ=1.000000D+00 E=-6.594983D-01
MO Center= 6.1D-02, -8.6D-02, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.241840 1 Cl pz 161 0.237514 7 Cl py
9 -0.151554 1 Cl pz 152 -0.147839 7 Cl py
160 -0.142041 7 Cl px 124 0.135543 6 C pz
46 -0.131389 2 C pz 45 0.120618 2 C py
183 -0.118171 8 H s 213 -0.118354 11 H s
Vector 23 Occ=1.000000D+00 E=-6.266140D-01
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.228861 1 Cl px 122 0.166887 6 C px
44 0.164953 2 C px 73 -0.154611 3 C px
161 0.154040 7 Cl py 160 0.140027 7 Cl px
7 -0.138567 1 Cl px 48 0.119798 2 C px
40 0.109398 2 C px 19 0.108118 1 Cl px
Vector 24 Occ=1.000000D+00 E=-6.126636D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.243956 7 Cl pz 17 0.213568 1 Cl py
80 -0.194099 3 C s 18 -0.174366 1 Cl pz
153 -0.147804 7 Cl pz 74 -0.141504 3 C py
8 -0.128768 1 Cl py 97 -0.117772 4 H s
107 -0.117597 5 H s 159 0.109086 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.824903D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.192531 7 Cl py 75 -0.187705 3 C pz
97 0.177553 4 H s 107 -0.177651 5 H s
18 -0.171203 1 Cl pz 51 0.154690 2 C s
129 -0.154654 6 C s 74 0.150560 3 C py
79 -0.141966 3 C pz 71 -0.129972 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.580228D-01
MO Center= 1.4D-01, -1.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.345139 7 Cl pz 17 -0.301018 1 Cl py
16 0.219634 1 Cl px 153 -0.205098 7 Cl pz
165 0.197211 7 Cl pz 8 0.178303 1 Cl py
20 -0.167592 1 Cl py 159 0.153987 7 Cl pz
14 -0.133641 1 Cl py 7 -0.129510 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.491010D-01
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.475447 3 C s 16 -0.357203 1 Cl px
162 0.291906 7 Cl pz 161 0.221269 7 Cl py
7 0.211749 1 Cl px 19 -0.206474 1 Cl px
153 -0.170985 7 Cl pz 165 0.167032 7 Cl pz
13 -0.159088 1 Cl px 51 -0.144570 2 C s
Vector 28 Occ=1.000000D+00 E=-5.414792D-01
MO Center= 1.1D-01, -1.4D-01, -8.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -0.361479 7 Cl px 17 0.333210 1 Cl py
80 -0.255768 3 C s 151 0.214801 7 Cl px
163 -0.213518 7 Cl px 8 -0.197457 1 Cl py
20 0.194720 1 Cl py 157 -0.160933 7 Cl px
14 0.148059 1 Cl py 16 0.142899 1 Cl px
Vector 29 Occ=1.000000D+00 E=-5.306222D-01
MO Center= 7.9D-02, -1.1D-01, -7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.344381 7 Cl px 17 0.261254 1 Cl py
16 0.254215 1 Cl px 163 0.211576 7 Cl px
151 -0.205341 7 Cl px 19 0.158247 1 Cl px
20 0.158337 1 Cl py 8 -0.155192 1 Cl py
157 0.154725 7 Cl px 7 -0.151042 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.783792D-01
MO Center= 4.3D-02, -5.4D-02, -3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.632918 2 C s 129 1.635755 6 C s
80 -1.191778 3 C s 22 -1.089243 1 Cl s
166 -1.092405 7 Cl s 47 0.683314 2 C s
125 0.684986 6 C s 54 -0.467151 2 C pz
131 -0.442932 6 C py 21 -0.401565 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.747316D-01
MO Center= 2.4D-02, -3.9D-02, -2.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.175412 2 C s 129 -1.169865 6 C s
22 -0.979704 1 Cl s 166 0.975997 7 Cl s
54 -0.460221 2 C pz 47 0.443586 2 C s
125 -0.441253 6 C s 21 -0.376493 1 Cl pz
131 0.377546 6 C py 25 -0.361573 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.458911D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.137442 3 C s 76 0.821746 3 C s
185 -0.640830 8 H s 215 -0.641002 11 H s
195 -0.504382 9 H s 205 -0.504273 10 H s
99 -0.452834 4 H s 109 -0.452233 5 H s
131 0.433378 6 C py 53 -0.414403 2 C py
Vector 33 Occ=0.000000D+00 E=-1.175912D-01
MO Center= -2.5D-01, 3.7D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.877509 3 C s 129 -1.700457 6 C s
51 -1.646317 2 C s 215 1.317282 11 H s
185 1.255811 8 H s 76 0.748079 3 C s
195 -0.648936 9 H s 109 -0.637336 5 H s
132 0.619214 6 C pz 205 -0.612869 10 H s
Vector 34 Occ=0.000000D+00 E=-1.165128D-01
MO Center= -3.2D-01, 4.1D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.114231 4 H s 109 -1.071850 5 H s
185 -0.965331 8 H s 51 0.876405 2 C s
215 0.876698 11 H s 129 -0.759158 6 C s
83 0.668928 3 C pz 205 0.535204 10 H s
195 -0.492727 9 H s 82 -0.444172 3 C py
Vector 35 Occ=0.000000D+00 E=-1.068387D-01
MO Center= -5.9D-01, 8.1D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.425993 9 H s 205 -1.424900 10 H s
131 1.180162 6 C py 99 1.081411 4 H s
109 -1.084219 5 H s 51 -1.049360 2 C s
129 1.052809 6 C s 81 -0.973926 3 C px
82 -0.963833 3 C py 54 -0.879341 2 C pz
Vector 36 Occ=0.000000D+00 E=-8.672045D-02
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.814551 3 C s 51 -3.464606 2 C s
129 -3.450684 6 C s 195 -1.853784 9 H s
205 -1.857602 10 H s 52 -1.677032 2 C px
82 -1.629236 3 C py 99 1.540713 4 H s
109 1.539469 5 H s 131 1.359843 6 C py
Vector 37 Occ=0.000000D+00 E=-7.952880D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.619222 3 C s 51 -10.042287 2 C s
129 -10.051422 6 C s 130 2.660739 6 C px
82 -2.323002 3 C py 53 -2.270470 2 C py
76 1.947569 3 C s 81 1.695254 3 C px
52 -1.685821 2 C px 83 -1.491519 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.499533D-02
MO Center= -1.8D-01, 2.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.111061 8 H s 215 -2.107842 11 H s
99 1.335767 4 H s 109 -1.333880 5 H s
195 -1.208453 9 H s 205 1.207122 10 H s
54 -1.138067 2 C pz 132 -1.004556 6 C pz
22 -0.992430 1 Cl s 166 0.986438 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.491142D-02
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.052616 2 C s 129 -5.054194 6 C s
130 2.750334 6 C px 53 2.346028 2 C py
83 2.167040 3 C pz 99 1.786635 4 H s
52 1.775106 2 C px 109 -1.782989 5 H s
81 1.670719 3 C px 22 -1.276423 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.361721D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.599266 3 C s 22 -2.087083 1 Cl s
166 -2.087107 7 Cl s 51 1.517773 2 C s
129 1.511915 6 C s 82 -1.485233 3 C py
54 -1.332537 2 C pz 81 1.085685 3 C px
131 -1.025890 6 C py 25 -0.970349 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-3.909516D-02
MO Center= -2.0D-01, 2.8D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.752130 2 C s 129 -5.768354 6 C s
22 -2.771148 1 Cl s 166 2.760365 7 Cl s
52 2.439626 2 C px 131 2.246441 6 C py
81 -1.827531 3 C px 185 -1.827059 8 H s
215 1.827727 11 H s 99 -1.806336 4 H s
Vector 42 Occ=0.000000D+00 E=-3.648081D-02
MO Center= 5.3D-01, -7.3D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.668129 3 C s 166 1.639498 7 Cl s
22 1.618109 1 Cl s 25 1.548169 1 Cl pz
167 -1.164191 7 Cl px 195 -1.119589 9 H s
205 -1.123775 10 H s 52 -1.056241 2 C px
168 0.914642 7 Cl py 131 0.812360 6 C py
Vector 43 Occ=0.000000D+00 E=-2.847080D-02
MO Center= -2.1D-03, -2.1D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.555684 3 C s 51 -12.578508 2 C s
129 -4.269602 6 C s 82 -3.128360 3 C py
53 -3.050691 2 C py 83 -2.753785 3 C pz
54 -2.401549 2 C pz 132 1.886834 6 C pz
52 -1.703304 2 C px 130 1.601417 6 C px
Vector 44 Occ=0.000000D+00 E=-2.845611D-02
MO Center= 3.8D-01, -2.9D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.155909 6 C s 80 -7.240157 3 C s
51 -5.780479 2 C s 81 -5.391670 3 C px
130 -4.260753 6 C px 53 -2.894859 2 C py
83 -2.056145 3 C pz 195 1.502009 9 H s
215 1.503969 11 H s 132 1.484952 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.644954D-02
MO Center= -7.8D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.983155 3 C s 129 -2.828232 6 C s
51 -2.784321 2 C s 82 -1.671945 3 C py
166 1.456063 7 Cl s 22 1.441702 1 Cl s
131 1.433539 6 C py 76 -1.377846 3 C s
52 -1.336707 2 C px 195 -1.248446 9 H s
Vector 46 Occ=0.000000D+00 E=-1.318721D-02
MO Center= -6.6D-02, 9.1D-02, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.368261 2 C px 131 2.325356 6 C py
51 1.865527 2 C s 129 -1.812122 6 C s
23 -1.158999 1 Cl px 109 1.108581 5 H s
99 -1.094695 4 H s 169 -1.095937 7 Cl pz
215 1.090212 11 H s 185 -1.082682 8 H s
Vector 47 Occ=0.000000D+00 E=-1.032207D-02
MO Center= -9.2D-02, 1.2D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.155641 3 C s 51 -4.727395 2 C s
129 -4.652211 6 C s 99 -2.085810 4 H s
109 -2.096044 5 H s 195 1.456733 9 H s
205 1.454705 10 H s 185 1.275082 8 H s
215 1.267975 11 H s 184 1.149564 8 H s
Vector 48 Occ=0.000000D+00 E=-9.752589D-03
MO Center= -7.2D-02, 1.0D-01, 5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.937009 6 C s 51 3.867391 2 C s
22 -2.458634 1 Cl s 166 2.445622 7 Cl s
53 2.072333 2 C py 99 -2.073912 4 H s
109 2.050513 5 H s 132 -1.848923 6 C pz
131 1.596913 6 C py 54 -1.553166 2 C pz
Vector 49 Occ=0.000000D+00 E= 3.893339D-03
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.578270 2 C s 129 7.576825 6 C s
80 -4.532152 3 C s 82 2.921105 3 C py
132 -2.350313 6 C pz 81 -2.130019 3 C px
83 1.874788 3 C pz 52 1.856375 2 C px
53 -1.832558 2 C py 195 -1.678782 9 H s
Vector 50 Occ=0.000000D+00 E= 8.412208D-03
MO Center= -2.3D-01, 3.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.251641 2 C s 129 -15.318042 6 C s
83 4.799921 3 C pz 81 4.192580 3 C px
22 -3.641462 1 Cl s 166 3.632107 7 Cl s
109 -2.924960 5 H s 99 2.899471 4 H s
215 2.649883 11 H s 185 -2.598916 8 H s
Vector 51 Occ=0.000000D+00 E= 1.350424D-02
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.744140 3 C s 185 3.935132 8 H s
215 3.941977 11 H s 132 3.271164 6 C pz
99 -2.786886 4 H s 205 -2.797999 10 H s
109 -2.740844 5 H s 195 -2.735820 9 H s
54 -2.362631 2 C pz 52 -2.236078 2 C px
Vector 52 Occ=0.000000D+00 E= 1.547262D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.157826 2 C s 129 -14.157107 6 C s
52 7.349059 2 C px 195 7.345632 9 H s
205 -7.332776 10 H s 131 5.416598 6 C py
22 -5.075556 1 Cl s 166 5.091599 7 Cl s
185 -4.410226 8 H s 215 4.385147 11 H s
Vector 53 Occ=0.000000D+00 E= 2.250715D-02
MO Center= -9.6D-01, 1.3D+00, 8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.562436 2 C s 129 -14.582727 6 C s
81 6.917646 3 C px 53 4.675245 2 C py
99 -4.248597 4 H s 109 4.252650 5 H s
82 3.852815 3 C py 132 -3.714183 6 C pz
185 3.493872 8 H s 215 -3.487714 11 H s
Vector 54 Occ=0.000000D+00 E= 2.455888D-02
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.844936 2 C s 129 9.748224 6 C s
185 -4.550298 8 H s 215 -4.531903 11 H s
76 2.823212 3 C s 47 -2.068869 2 C s
80 -2.058627 3 C s 125 -2.065559 6 C s
22 -2.048111 1 Cl s 166 -2.015363 7 Cl s
Vector 55 Occ=0.000000D+00 E= 2.653960D-02
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.614486 3 C pz 99 4.581379 4 H s
109 -4.593947 5 H s 132 -4.260554 6 C pz
185 4.050144 8 H s 215 -4.049921 11 H s
53 3.954494 2 C py 82 -2.968362 3 C py
81 2.624256 3 C px 22 2.009409 1 Cl s
Vector 56 Occ=0.000000D+00 E= 3.702353D-02
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.286547 1 Cl s 166 -4.288699 7 Cl s
185 3.693359 8 H s 215 -3.703286 11 H s
81 3.660311 3 C px 83 3.470110 3 C pz
130 3.467877 6 C px 53 3.152395 2 C py
99 3.112631 4 H s 109 -3.119345 5 H s
Vector 57 Occ=0.000000D+00 E= 4.331698D-02
MO Center= -7.2D-01, 9.9D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 37.463596 3 C s 51 -20.831576 2 C s
129 -20.848926 6 C s 195 5.974150 9 H s
205 5.979412 10 H s 53 -5.472630 2 C py
99 -4.881878 4 H s 109 -4.823304 5 H s
22 4.557883 1 Cl s 166 4.518254 7 Cl s
Vector 58 Occ=0.000000D+00 E= 4.757645D-02
MO Center= 9.1D-02, -1.3D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.017030 2 C pz 22 7.933460 1 Cl s
166 -7.967416 7 Cl s 82 7.420981 3 C py
83 -6.472615 3 C pz 131 -5.774875 6 C py
132 4.665555 6 C pz 185 -4.512478 8 H s
215 4.527202 11 H s 109 4.483987 5 H s
Vector 59 Occ=0.000000D+00 E= 7.822514D-02
MO Center= -4.3D-01, 6.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.916118 3 C s 51 -21.197150 2 C s
129 -21.233018 6 C s 130 10.130420 6 C px
82 -8.730979 3 C py 54 -7.188456 2 C pz
53 -6.393837 2 C py 81 6.386398 3 C px
22 -5.801028 1 Cl s 166 -5.816800 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.089057D-02
MO Center= -7.5D-02, 1.0D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 13.513981 1 Cl s 166 13.491375 7 Cl s
51 -12.152530 2 C s 129 -12.066806 6 C s
80 8.624978 3 C s 131 5.919716 6 C py
52 -5.065791 2 C px 25 4.183098 1 Cl pz
54 3.250222 2 C pz 195 -2.953172 9 H s
Vector 61 Occ=0.000000D+00 E= 8.858672D-02
MO Center= -1.0D-01, 1.4D-01, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.767282 2 C s 129 -22.821456 6 C s
81 9.082399 3 C px 130 8.332869 6 C px
52 7.501543 2 C px 54 4.747859 2 C pz
83 4.621478 3 C pz 195 4.548072 9 H s
205 -4.544188 10 H s 132 4.010939 6 C pz
Vector 62 Occ=0.000000D+00 E= 9.166356D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.691531 2 C s 129 -22.776376 6 C s
81 10.884384 3 C px 82 7.502233 3 C py
166 7.175855 7 Cl s 22 -7.136623 1 Cl s
53 6.753912 2 C py 130 6.073466 6 C px
132 -3.321702 6 C pz 185 3.295453 8 H s
Vector 63 Occ=0.000000D+00 E= 1.069669D-01
MO Center= -1.9D-01, 2.6D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.376664 3 C s 51 -36.424546 2 C s
129 -36.372256 6 C s 22 10.843197 1 Cl s
166 10.838912 7 Cl s 76 8.336157 3 C s
47 -4.138833 2 C s 125 -4.146715 6 C s
185 3.259920 8 H s 215 3.264082 11 H s
Vector 64 Occ=0.000000D+00 E= 1.520542D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 51.308568 2 C s 129 -51.320067 6 C s
22 -18.108572 1 Cl s 166 18.094365 7 Cl s
81 9.097989 3 C px 131 7.079588 6 C py
52 6.928211 2 C px 130 5.512488 6 C px
53 5.131857 2 C py 25 -4.584910 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.654276D-01
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.559242 3 C s 22 -10.995867 1 Cl s
166 -11.004746 7 Cl s 54 -4.390673 2 C pz
98 -4.158680 4 H s 108 -4.156327 5 H s
82 -3.998847 3 C py 47 -3.379947 2 C s
125 -3.375818 6 C s 131 -3.197024 6 C py
Vector 66 Occ=0.000000D+00 E= 1.958391D-01
MO Center= -9.9D-03, 1.4D-02, 8.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.734953 2 C s 129 5.715078 6 C s
76 4.101140 3 C s 22 -3.823804 1 Cl s
166 -3.816960 7 Cl s 80 3.435144 3 C s
98 -2.139196 4 H s 108 -2.134059 5 H s
54 -1.612302 2 C pz 47 -1.428420 2 C s
Vector 67 Occ=0.000000D+00 E= 1.994932D-01
MO Center= 7.4D-02, -1.0D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.437393 3 C s 76 -8.699677 3 C s
51 -5.830104 2 C s 129 -5.832651 6 C s
82 -3.502968 3 C py 22 -3.382137 1 Cl s
166 -3.384470 7 Cl s 72 2.790725 3 C s
81 2.558019 3 C px 83 -2.259732 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.235484D-01
MO Center= 2.6D-02, -3.5D-02, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.260344 6 C s 47 5.230498 2 C s
52 -3.266900 2 C px 131 -3.053668 6 C py
82 2.607821 3 C py 6 -2.543339 1 Cl s
150 2.532926 7 Cl s 81 2.444922 3 C px
205 2.170038 10 H s 195 -2.153901 9 H s
Vector 69 Occ=0.000000D+00 E= 2.269485D-01
MO Center= -1.9D-01, 2.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.605128 2 C s 129 14.557288 6 C s
22 -6.787447 1 Cl s 166 -6.734348 7 Cl s
47 4.597888 2 C s 125 4.581055 6 C s
194 -3.701176 9 H s 204 -3.644004 10 H s
195 -2.709503 9 H s 205 -2.615375 10 H s
Vector 70 Occ=0.000000D+00 E= 2.276886D-01
MO Center= 1.9D-01, -2.3D-01, -1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.288197 2 C px 132 3.903941 6 C pz
205 -3.204001 10 H s 195 3.128323 9 H s
166 -2.310645 7 Cl s 131 2.168255 6 C py
22 2.153106 1 Cl s 204 -2.048121 10 H s
194 1.950422 9 H s 130 1.811583 6 C px
Vector 71 Occ=0.000000D+00 E= 2.349040D-01
MO Center= -1.2D-01, 1.6D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.572454 3 C pz 82 -4.328783 3 C py
109 -3.895747 5 H s 99 3.855638 4 H s
54 -2.709730 2 C pz 131 2.494942 6 C py
108 -2.188217 5 H s 98 2.118668 4 H s
195 1.418918 9 H s 129 1.372903 6 C s
Vector 72 Occ=0.000000D+00 E= 2.371431D-01
MO Center= -7.5D-03, 1.4D-02, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.040024 3 C s 22 -7.389547 1 Cl s
166 -7.410403 7 Cl s 51 5.644507 2 C s
129 5.597033 6 C s 76 4.895015 3 C s
131 -4.571254 6 C py 52 4.112277 2 C px
53 -3.070173 2 C py 47 -3.054582 2 C s
Vector 73 Occ=0.000000D+00 E= 2.517400D-01
MO Center= -2.5D-02, 2.9D-02, 1.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.660289 6 C pz 53 -4.342436 2 C py
47 4.000771 2 C s 125 -4.001934 6 C s
185 -3.867149 8 H s 215 3.852705 11 H s
83 -3.738592 3 C pz 52 2.612451 2 C px
184 -2.554732 8 H s 214 2.538515 11 H s
Vector 74 Occ=0.000000D+00 E= 2.597809D-01
MO Center= 8.7D-02, -1.2D-01, -7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.556076 3 C s 51 -16.153748 2 C s
129 -16.132470 6 C s 76 -7.069689 3 C s
47 5.399628 2 C s 125 5.405592 6 C s
130 3.800588 6 C px 82 -2.746973 3 C py
52 -2.524271 2 C px 53 -2.512560 2 C py
Vector 75 Occ=0.000000D+00 E= 2.720993D-01
MO Center= 8.2D-02, -1.1D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.733960 2 C s 129 -7.764645 6 C s
83 -5.392584 3 C pz 99 -4.794799 4 H s
109 4.795407 5 H s 82 4.314747 3 C py
185 -2.549998 8 H s 215 2.549950 11 H s
22 -2.442114 1 Cl s 166 2.451302 7 Cl s
Vector 76 Occ=0.000000D+00 E= 2.813994D-01
MO Center= 9.1D-02, -1.2D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.361427 3 C s 76 -3.721369 3 C s
129 -3.548152 6 C s 51 -3.508790 2 C s
47 2.359030 2 C s 125 2.352097 6 C s
6 -1.565751 1 Cl s 150 -1.563910 7 Cl s
82 -1.475119 3 C py 164 -1.302695 7 Cl py
Vector 77 Occ=0.000000D+00 E= 2.944001D-01
MO Center= 2.7D-02, -3.6D-02, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.539586 2 C s 129 -19.597919 6 C s
81 5.181329 3 C px 22 -4.192137 1 Cl s
166 4.189573 7 Cl s 82 4.115244 3 C py
130 3.022035 6 C px 52 2.986501 2 C px
125 -2.815039 6 C s 47 2.798330 2 C s
Vector 78 Occ=0.000000D+00 E= 3.031732D-01
MO Center= -2.3D-03, 5.4D-04, 2.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.558848 3 C s 51 -13.661299 2 C s
129 -13.567322 6 C s 47 -4.919424 2 C s
125 -4.906128 6 C s 130 3.028423 6 C px
82 -2.533337 3 C py 53 -2.503261 2 C py
22 1.966559 1 Cl s 166 1.944373 7 Cl s
Vector 79 Occ=0.000000D+00 E= 3.201159D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.654877 6 C s 51 7.600885 2 C s
52 3.443908 2 C px 185 -2.952515 8 H s
215 2.957835 11 H s 205 -2.710172 10 H s
195 2.692449 9 H s 132 2.581466 6 C pz
81 2.226931 3 C px 130 1.860139 6 C px
Vector 80 Occ=0.000000D+00 E= 3.260264D-01
MO Center= -5.2D-02, 7.4D-02, 4.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.331618 3 C s 22 8.158892 1 Cl s
166 8.183733 7 Cl s 131 4.112845 6 C py
52 -3.973215 2 C px 129 -3.793698 6 C s
51 -3.763206 2 C s 184 2.794628 8 H s
214 2.785079 11 H s 195 -2.770044 9 H s
Vector 81 Occ=0.000000D+00 E= 3.310384D-01
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.054238 2 C s 129 -9.016447 6 C s
81 3.071430 3 C px 82 2.948082 3 C py
22 -2.713257 1 Cl s 166 2.635957 7 Cl s
99 -2.175829 4 H s 109 2.172741 5 H s
205 1.933216 10 H s 195 -1.907947 9 H s
Vector 82 Occ=0.000000D+00 E= 3.398182D-01
MO Center= -1.0D-01, 1.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.239452 2 C s 125 -5.240755 6 C s
22 -4.433020 1 Cl s 166 4.438940 7 Cl s
81 -4.366095 3 C px 82 -4.129106 3 C py
131 2.610838 6 C py 99 2.517537 4 H s
109 -2.516706 5 H s 53 -2.498887 2 C py
Vector 83 Occ=0.000000D+00 E= 3.538052D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.757141 3 C s 51 -11.194234 2 C s
129 -11.156391 6 C s 22 3.826807 1 Cl s
166 3.815252 7 Cl s 47 3.030022 2 C s
125 3.035973 6 C s 130 2.389990 6 C px
52 -2.059087 2 C px 76 1.572373 3 C s
Vector 84 Occ=0.000000D+00 E= 3.808624D-01
MO Center= -4.4D-02, 6.1D-02, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.680977 3 C s 129 -5.596299 6 C s
51 -5.543595 2 C s 22 -5.417350 1 Cl s
166 -5.396067 7 Cl s 54 -2.788832 2 C pz
82 -2.617144 3 C py 195 2.593579 9 H s
205 2.595945 10 H s 125 -2.492768 6 C s
Vector 85 Occ=0.000000D+00 E= 3.861632D-01
MO Center= -6.4D-01, 8.7D-01, 5.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.798371 2 C s 125 -6.757727 6 C s
194 -4.138153 9 H s 204 4.124890 10 H s
132 -2.217474 6 C pz 43 -2.018100 2 C s
48 -2.010035 2 C px 121 2.005853 6 C s
51 1.725669 2 C s 129 -1.659824 6 C s
Vector 86 Occ=0.000000D+00 E= 3.912401D-01
MO Center= -7.5D-02, 1.1D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.961116 3 C s 47 -7.062179 2 C s
125 -7.086341 6 C s 22 4.709854 1 Cl s
166 4.722214 7 Cl s 129 -3.757055 6 C s
51 -3.733111 2 C s 52 -2.547029 2 C px
76 2.468224 3 C s 130 2.421027 6 C px
Vector 87 Occ=0.000000D+00 E= 4.028409D-01
MO Center= -1.0D+00, 1.4D+00, 9.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.343338 3 C s 80 3.490461 3 C s
99 2.932670 4 H s 109 2.936722 5 H s
82 -2.632293 3 C py 78 2.552371 3 C py
72 -2.014697 3 C s 22 -1.995023 1 Cl s
166 -1.964833 7 Cl s 130 1.918120 6 C px
Vector 88 Occ=0.000000D+00 E= 4.074335D-01
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.114036 2 C s 125 -5.136313 6 C s
22 -4.324009 1 Cl s 166 4.339414 7 Cl s
131 3.530002 6 C py 184 -2.801807 8 H s
214 2.798894 11 H s 54 -2.568199 2 C pz
52 2.441746 2 C px 98 2.073707 4 H s
Vector 89 Occ=0.000000D+00 E= 4.158649D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.605038 1 Cl s 150 -4.596698 7 Cl s
129 3.975516 6 C s 51 -3.945723 2 C s
98 -3.375866 4 H s 108 3.381249 5 H s
82 2.761752 3 C py 79 -2.701191 3 C pz
83 -2.600241 3 C pz 77 -2.194841 3 C px
Vector 90 Occ=0.000000D+00 E= 4.233114D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.173457 1 Cl s 166 7.200571 7 Cl s
47 6.872526 2 C s 125 6.883609 6 C s
150 -3.774970 7 Cl s 6 -3.751978 1 Cl s
194 -3.402999 9 H s 204 -3.417857 10 H s
76 -2.427793 3 C s 131 2.346648 6 C py
Vector 91 Occ=0.000000D+00 E= 4.318640D-01
MO Center= 4.9D-03, -2.9D-03, -3.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.986117 3 C s 51 -19.161325 2 C s
129 -19.214657 6 C s 47 -6.653738 2 C s
125 -6.674377 6 C s 76 6.431877 3 C s
6 4.248463 1 Cl s 150 4.248123 7 Cl s
194 3.256616 9 H s 204 3.272608 10 H s
Vector 92 Occ=0.000000D+00 E= 4.611093D-01
MO Center= -2.0D-02, 2.6D-02, 1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.956588 2 C s 129 -9.989215 6 C s
6 -6.192101 1 Cl s 150 6.191759 7 Cl s
81 4.982658 3 C px 130 4.637041 6 C px
77 -3.427404 3 C px 126 -3.147815 6 C px
49 -2.993517 2 C py 54 2.965682 2 C pz
Vector 93 Occ=0.000000D+00 E= 4.686570D-01
MO Center= -3.1D-01, 4.2D-01, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.936842 2 C s 129 -26.824168 6 C s
47 12.810795 2 C s 125 -12.744442 6 C s
22 -9.107592 1 Cl s 166 9.149756 7 Cl s
184 -5.393258 8 H s 214 5.401662 11 H s
82 5.102059 3 C py 77 3.896990 3 C px
Vector 94 Occ=0.000000D+00 E= 4.756856D-01
MO Center= -5.7D-01, 7.9D-01, 5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.085189 3 C s 76 18.735882 3 C s
129 -10.371219 6 C s 51 -10.161919 2 C s
98 -6.471583 4 H s 108 -6.428188 5 H s
125 -5.374325 6 C s 47 -5.272054 2 C s
72 -3.967503 3 C s 6 -3.430939 1 Cl s
Vector 95 Occ=0.000000D+00 E= 5.092581D-01
MO Center= -1.1D-01, 1.5D-01, 9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.461817 2 C s 129 14.452077 6 C s
22 -12.285011 1 Cl s 166 -12.273625 7 Cl s
80 5.778478 3 C s 184 -3.660938 8 H s
214 -3.652918 11 H s 131 -3.632588 6 C py
54 -3.579429 2 C pz 25 -3.127914 1 Cl pz
Vector 96 Occ=0.000000D+00 E= 5.266453D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.828434 2 C s 129 -13.762202 6 C s
47 -9.730873 2 C s 125 9.715449 6 C s
81 4.731944 3 C px 77 -4.635684 3 C px
130 3.608121 6 C px 78 -3.378011 3 C py
126 -3.130754 6 C px 49 -2.803735 2 C py
Vector 97 Occ=0.000000D+00 E= 5.376809D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.251650 3 C s 129 3.183684 6 C s
51 2.974875 2 C s 125 -2.781526 6 C s
47 -2.734622 2 C s 126 2.542847 6 C px
98 -2.226109 4 H s 108 -2.215564 5 H s
6 -1.902321 1 Cl s 150 -1.857384 7 Cl s
Vector 98 Occ=0.000000D+00 E= 5.388906D-01
MO Center= -2.0D-01, 2.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.892877 2 C s 129 -12.873607 6 C s
22 -6.412211 1 Cl s 166 6.399238 7 Cl s
83 3.462627 3 C pz 132 -3.265837 6 C pz
150 -2.725661 7 Cl s 6 2.691938 1 Cl s
53 2.692689 2 C py 54 -2.597333 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.694888D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.085838 3 C s 51 -18.025482 2 C s
129 -18.026132 6 C s 76 -14.268825 3 C s
47 5.031175 2 C s 125 5.029250 6 C s
130 4.093176 6 C px 82 -3.500440 3 C py
72 3.376693 3 C s 53 -3.040984 2 C py
Vector 100 Occ=0.000000D+00 E= 5.943692D-01
MO Center= 6.9D-02, -9.5D-02, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.287149 2 C s 129 -17.301231 6 C s
22 -5.255554 1 Cl s 166 5.245907 7 Cl s
47 -4.864644 2 C s 125 4.871965 6 C s
81 3.589818 3 C px 52 3.220474 2 C px
131 2.629572 6 C py 130 2.430113 6 C px
Vector 101 Occ=0.000000D+00 E= 6.109478D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.463401 2 C s 129 -6.465595 6 C s
22 -2.412114 1 Cl s 166 2.413041 7 Cl s
79 1.472444 3 C pz 194 -1.264115 9 H s
204 1.268865 10 H s 81 1.043001 3 C px
82 1.003106 3 C py 6 0.983602 1 Cl s
Vector 102 Occ=0.000000D+00 E= 6.331454D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.979997 3 C s 47 -8.476544 2 C s
125 -8.476221 6 C s 80 -8.312077 3 C s
51 7.058523 2 C s 129 7.088079 6 C s
6 3.103129 1 Cl s 150 3.110753 7 Cl s
72 -2.906848 3 C s 22 -2.670664 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.654338D-01
MO Center= 9.0D-03, -1.4D-02, -9.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.020355 2 C s 129 -10.005380 6 C s
47 -8.985676 2 C s 125 8.982458 6 C s
6 6.128327 1 Cl s 150 -6.121031 7 Cl s
22 -3.513228 1 Cl s 166 3.500736 7 Cl s
77 -2.744842 3 C px 81 2.312394 3 C px
Vector 104 Occ=0.000000D+00 E= 6.934950D-01
MO Center= 1.1D-01, -1.5D-01, -9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.546597 3 C s 6 -7.138895 1 Cl s
150 -7.138585 7 Cl s 72 -3.919966 3 C s
22 3.402640 1 Cl s 166 3.400108 7 Cl s
80 -3.370042 3 C s 51 -3.174281 2 C s
129 -3.170308 6 C s 5 2.765967 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.856751D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.396434 2 C s 125 -5.368609 6 C s
6 -4.529559 1 Cl s 150 4.523581 7 Cl s
83 -2.987424 3 C pz 22 2.179573 1 Cl s
49 2.174966 2 C py 166 -2.177336 7 Cl s
51 -2.006322 2 C s 129 2.005253 6 C s
Vector 106 Occ=0.000000D+00 E= 7.907201D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.605922 2 C s 125 7.642457 6 C s
76 -6.855389 3 C s 150 -2.646781 7 Cl s
6 -2.621456 1 Cl s 51 -2.027883 2 C s
129 -2.026384 6 C s 78 2.006345 3 C py
166 1.585266 7 Cl s 22 1.575700 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.410824D-01
MO Center= -3.4D-01, 4.7D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.364651 3 C s 47 -3.936547 2 C s
125 -3.906305 6 C s 51 3.348447 2 C s
129 3.364423 6 C s 80 -2.873831 3 C s
78 -2.686890 3 C py 48 -2.560074 2 C px
6 2.535203 1 Cl s 150 2.517954 7 Cl s
Vector 108 Occ=0.000000D+00 E= 8.577661D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.302884 2 C s 125 -5.314159 6 C s
51 3.907247 2 C s 129 -3.889861 6 C s
6 -3.378100 1 Cl s 150 3.390577 7 Cl s
132 1.697663 6 C pz 43 -1.638070 2 C s
121 1.637327 6 C s 52 1.625119 2 C px
Vector 109 Occ=0.000000D+00 E= 8.812274D-01
MO Center= -3.4D-01, 4.5D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.157024 2 C s 129 -3.142260 6 C s
127 3.084425 6 C py 48 2.965988 2 C px
47 2.869480 2 C s 125 -2.831653 6 C s
77 -2.349891 3 C px 193 2.312419 9 H s
203 -2.300124 10 H s 78 -2.077502 3 C py
Vector 110 Occ=0.000000D+00 E= 8.894031D-01
MO Center= -3.6D-01, 5.1D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.610140 3 C s 76 3.010272 3 C s
49 2.412991 2 C py 128 2.354644 6 C pz
72 -1.915797 3 C s 213 1.447570 11 H s
183 1.440310 8 H s 125 -1.271849 6 C s
47 -1.209724 2 C s 126 -1.161840 6 C px
Vector 111 Occ=0.000000D+00 E= 9.362284D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -4.461203 3 C s 125 4.132006 6 C s
47 4.100123 2 C s 150 -2.995680 7 Cl s
6 -2.959668 1 Cl s 80 2.773043 3 C s
51 -2.606808 2 C s 129 -2.535636 6 C s
128 1.739045 6 C pz 72 1.696914 3 C s
Vector 112 Occ=0.000000D+00 E= 9.404985D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.386058 6 C s 51 3.336985 2 C s
82 2.268738 3 C py 47 2.213618 2 C s
79 -2.202256 3 C pz 48 2.171555 2 C px
125 -2.133021 6 C s 81 2.117579 3 C px
127 2.089623 6 C py 6 -1.949267 1 Cl s
Vector 113 Occ=0.000000D+00 E= 9.663199D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.398087 2 C s 129 -4.406659 6 C s
79 -4.067171 3 C pz 128 3.981709 6 C pz
78 3.094863 3 C py 50 3.008681 2 C pz
49 -2.439198 2 C py 22 -2.241528 1 Cl s
166 2.243444 7 Cl s 98 -1.444620 4 H s
Vector 114 Occ=0.000000D+00 E= 9.822773D-01
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.882006 2 C s 129 4.861807 6 C s
80 -3.996527 3 C s 47 3.788489 2 C s
125 3.793871 6 C s 76 -3.035292 3 C s
127 -2.044030 6 C py 6 -1.841637 1 Cl s
150 -1.848316 7 Cl s 50 -1.660572 2 C pz
Vector 115 Occ=0.000000D+00 E= 9.998355D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.818399 2 C s 129 -3.833083 6 C s
79 -3.790816 3 C pz 78 2.298168 3 C py
127 -2.065535 6 C py 81 1.740029 3 C px
50 1.643316 2 C pz 97 -1.378380 4 H s
107 1.375461 5 H s 48 -1.318555 2 C px
Vector 116 Occ=0.000000D+00 E= 1.008445D+00
MO Center= -3.0D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.638271 2 C s 125 5.620890 6 C s
76 -3.968103 3 C s 6 -3.276592 1 Cl s
150 -3.272311 7 Cl s 43 -1.952737 2 C s
121 -1.946685 6 C s 127 -1.834756 6 C py
144 -1.694580 6 C dzz 80 1.632033 3 C s
Vector 117 Occ=0.000000D+00 E= 1.087569D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.037681 6 C s 47 5.903055 2 C s
51 -3.555093 2 C s 129 3.519629 6 C s
121 3.033287 6 C s 43 -3.016328 2 C s
64 -2.547996 2 C dyy 139 2.032257 6 C dxx
66 -1.857434 2 C dzz 144 1.832070 6 C dzz
Vector 118 Occ=0.000000D+00 E= 1.088948D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.440115 2 C s 125 5.221413 6 C s
80 -4.736755 3 C s 126 -4.251506 6 C px
76 -4.036825 3 C s 50 3.520930 2 C pz
72 -2.913672 3 C s 49 2.578127 2 C py
90 -2.297224 3 C dxx 22 2.192658 1 Cl s
Vector 119 Occ=0.000000D+00 E= 1.091083D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.750469 6 C s 47 7.688299 2 C s
77 3.303577 3 C px 126 2.664626 6 C px
48 2.436435 2 C px 184 -2.214506 8 H s
214 2.216407 11 H s 81 -2.200603 3 C px
65 2.079172 2 C dyz 53 -1.903469 2 C py
Vector 120 Occ=0.000000D+00 E= 1.099776D+00
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.876472 3 C s 78 -2.939998 3 C py
80 2.658069 3 C s 6 -2.329668 1 Cl s
150 -2.328052 7 Cl s 72 -2.150375 3 C s
77 2.132812 3 C px 79 -1.895483 3 C pz
51 1.825732 2 C s 129 1.809048 6 C s
Vector 121 Occ=0.000000D+00 E= 1.120598D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.631279 3 C s 125 -3.272822 6 C s
47 -3.250835 2 C s 72 -2.077322 3 C s
144 2.002213 6 C dzz 51 -1.942720 2 C s
129 -1.938242 6 C s 95 -1.885308 3 C dzz
22 1.794580 1 Cl s 166 1.798092 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.142533D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.761030 2 C s 129 -5.770157 6 C s
6 -3.562340 1 Cl s 150 3.568533 7 Cl s
50 -2.618256 2 C pz 126 -2.491534 6 C px
79 -2.049152 3 C pz 83 1.838980 3 C pz
127 1.661598 6 C py 77 -1.581532 3 C px
Vector 123 Occ=0.000000D+00 E= 1.211523D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.446365 3 C px 51 3.221497 2 C s
129 -3.192195 6 C s 48 3.082275 2 C px
126 2.879237 6 C px 125 -2.267954 6 C s
47 2.231528 2 C s 63 1.885262 2 C dxz
78 1.792660 3 C py 90 1.688054 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.220584D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.511040 3 C s 47 5.173195 2 C s
125 5.153734 6 C s 129 -4.844171 6 C s
51 -4.802844 2 C s 43 -3.325262 2 C s
121 -3.332404 6 C s 61 -3.293884 2 C dxx
139 -3.040322 6 C dxx 94 2.788573 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.233487D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.380054 2 C s 125 -2.370295 6 C s
43 -2.004307 2 C s 121 1.995699 6 C s
77 -1.902006 3 C px 144 1.823712 6 C dzz
61 -1.667992 2 C dxx 126 1.658985 6 C px
64 -1.391770 2 C dyy 79 -1.386740 3 C pz
Vector 126 Occ=0.000000D+00 E= 1.268968D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.573629 3 C s 90 2.565676 3 C dxx
125 -2.483185 6 C s 47 -2.469101 2 C s
22 -2.414016 1 Cl s 166 -2.422353 7 Cl s
72 2.194240 3 C s 129 2.071891 6 C s
51 2.045008 2 C s 98 -2.034017 4 H s
Vector 127 Occ=0.000000D+00 E= 1.279320D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.672289 3 C s 129 -2.969638 6 C s
47 -2.932897 2 C s 51 -2.882987 2 C s
125 -2.866059 6 C s 72 2.603469 3 C s
61 2.218751 2 C dxx 140 2.152519 6 C dxy
193 -2.042139 9 H s 203 -2.043385 10 H s
Vector 128 Occ=0.000000D+00 E= 1.285738D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.814201 2 C s 125 -5.832501 6 C s
43 -3.131270 2 C s 121 3.144906 6 C s
98 -2.777558 4 H s 108 2.782113 5 H s
64 -2.261678 2 C dyy 79 -2.070820 3 C pz
142 2.081102 6 C dyy 139 2.062951 6 C dxx
Vector 129 Occ=0.000000D+00 E= 1.303732D+00
MO Center= -5.2D-01, 5.6D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.911843 3 C s 129 -13.498414 6 C s
51 -10.746392 2 C s 76 -4.746222 3 C s
121 -3.474405 6 C s 125 3.407377 6 C s
43 -2.890806 2 C s 130 2.554842 6 C px
126 -2.459489 6 C px 142 -2.462120 6 C dyy
Vector 130 Occ=0.000000D+00 E= 1.304384D+00
MO Center= -2.6D-01, 5.0D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.625003 2 C s 47 -6.101002 2 C s
125 5.204776 6 C s 129 -5.062048 6 C s
49 -3.361892 2 C py 80 -3.374330 3 C s
183 -3.016019 8 H s 77 -2.965234 3 C px
52 2.666716 2 C px 213 2.548734 11 H s
Vector 131 Occ=0.000000D+00 E= 1.372202D+00
MO Center= -5.6D-01, 7.9D-01, 5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.874443 3 C s 125 -10.615256 6 C s
47 -10.449717 2 C s 80 8.018341 3 C s
72 -6.186118 3 C s 95 -5.126900 3 C dzz
90 -4.802878 3 C dxx 93 -4.819751 3 C dyy
129 -3.866126 6 C s 51 -3.811857 2 C s
Vector 132 Occ=0.000000D+00 E= 1.373237D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.842142 2 C s 125 -9.656777 6 C s
51 7.289818 2 C s 129 -7.227572 6 C s
22 -3.201535 1 Cl s 166 3.206392 7 Cl s
107 -2.970433 5 H s 97 2.949473 4 H s
79 2.542109 3 C pz 142 2.549225 6 C dyy
Vector 133 Occ=0.000000D+00 E= 1.408823D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.810181 3 C s 80 3.260838 3 C s
93 -2.896544 3 C dyy 92 2.503262 3 C dxz
141 2.460617 6 C dxz 64 -2.368207 2 C dyy
108 -2.211650 5 H s 98 -2.188178 4 H s
90 -2.144069 3 C dxx 48 -2.009072 2 C px
Vector 134 Occ=0.000000D+00 E= 1.411822D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.838190 2 C s 129 -16.826646 6 C s
22 -3.808222 1 Cl s 166 3.784508 7 Cl s
81 3.735440 3 C px 184 -3.170129 8 H s
214 3.154197 11 H s 82 2.691243 3 C py
130 2.540719 6 C px 194 -2.360406 9 H s
Vector 135 Occ=0.000000D+00 E= 1.429770D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.798566 2 C s 125 -8.789505 6 C s
51 -4.506762 2 C s 129 4.479849 6 C s
61 -3.559052 2 C dxx 43 -3.264525 2 C s
121 3.252523 6 C s 144 3.047680 6 C dzz
77 2.912533 3 C px 142 2.631486 6 C dyy
Vector 136 Occ=0.000000D+00 E= 1.449646D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.449109 3 C s 80 -8.538870 3 C s
51 6.994524 2 C s 129 7.001463 6 C s
72 -3.620882 3 C s 95 -3.493394 3 C dzz
125 -3.281337 6 C s 47 -3.241126 2 C s
43 3.069273 2 C s 121 3.080609 6 C s
Vector 137 Occ=0.000000D+00 E= 1.492339D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.128793 3 C s 76 -9.752201 3 C s
47 7.457584 2 C s 125 7.456442 6 C s
72 6.414740 3 C s 93 4.216839 3 C dyy
95 3.941458 3 C dzz 78 3.858614 3 C py
97 -3.836542 4 H s 107 -3.825278 5 H s
Vector 138 Occ=0.000000D+00 E= 1.616485D+00
MO Center= 2.3D-01, -3.2D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.127399 1 Cl s 150 12.135739 7 Cl s
22 -7.436340 1 Cl s 166 -7.438854 7 Cl s
51 4.993668 2 C s 129 4.984071 6 C s
37 -3.764096 1 Cl dzz 179 -3.744018 7 Cl dyy
181 -3.710882 7 Cl dzz 32 -3.664114 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.638038D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.762390 1 Cl s 150 -11.757555 7 Cl s
22 -5.854219 1 Cl s 166 5.849608 7 Cl s
51 5.651161 2 C s 129 -5.654160 6 C s
47 -4.035285 2 C s 125 4.038010 6 C s
37 -3.639386 1 Cl dzz 179 3.598857 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.104220D+00
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.444278 3 C s 162 -1.402409 7 Cl pz
22 -1.276362 1 Cl s 166 -1.274523 7 Cl s
159 1.242034 7 Cl pz 17 -1.188265 1 Cl py
14 1.056870 1 Cl py 165 0.920817 7 Cl pz
16 0.912143 1 Cl px 13 -0.807409 1 Cl px
Vector 141 Occ=0.000000D+00 E= 2.117094D+00
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.509501 1 Cl py 14 -1.334248 1 Cl py
162 -1.167922 7 Cl pz 159 1.042784 7 Cl pz
20 -0.993052 1 Cl py 160 0.966525 7 Cl px
47 0.854896 2 C s 125 -0.852998 6 C s
157 -0.845625 7 Cl px 185 0.784432 8 H s
Vector 142 Occ=0.000000D+00 E= 2.152252D+00
MO Center= 2.5D-01, -3.6D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.520157 3 C s 76 -2.344184 3 C s
166 -2.164140 7 Cl s 22 -2.146179 1 Cl s
160 -1.365268 7 Cl px 157 1.189072 7 Cl px
54 -1.136373 2 C pz 72 1.068836 3 C s
82 -0.981281 3 C py 17 0.950001 1 Cl py
Vector 143 Occ=0.000000D+00 E= 2.155142D+00
MO Center= 2.9D-01, -3.7D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.148192 2 C s 129 -2.155773 6 C s
16 -1.484690 1 Cl px 13 1.283182 1 Cl px
161 -1.152774 7 Cl py 185 -1.078786 8 H s
215 1.073248 11 H s 158 0.998267 7 Cl py
19 0.986191 1 Cl px 160 -0.884110 7 Cl px
Vector 144 Occ=0.000000D+00 E= 2.171619D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.498938 3 C s 22 -1.244475 1 Cl s
166 -1.241019 7 Cl s 129 -1.167911 6 C s
51 -1.153721 2 C s 172 0.849872 7 Cl dxz
16 0.793560 1 Cl px 195 0.747064 9 H s
205 0.748617 10 H s 131 -0.709196 6 C py
Vector 145 Occ=0.000000D+00 E= 2.197976D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.762090 2 C s 129 -2.754886 6 C s
82 1.252170 3 C py 83 -1.128938 3 C pz
99 -0.869281 4 H s 109 0.869681 5 H s
98 -0.852867 4 H s 108 0.853490 5 H s
79 -0.800307 3 C pz 172 0.787864 7 Cl dxz
Vector 146 Occ=0.000000D+00 E= 2.229898D+00
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.085488 2 C s 125 -2.905550 6 C s
6 -1.117568 1 Cl s 43 -1.119643 2 C s
150 1.102226 7 Cl s 121 1.070740 6 C s
27 -0.977282 1 Cl dxy 126 0.846352 6 C px
172 0.834338 7 Cl dxz 61 -0.820885 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.230406D+00
MO Center= 2.6D-01, -3.5D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.411884 3 C s 76 2.510548 3 C s
125 -2.203551 6 C s 47 -1.928859 2 C s
18 -1.341470 1 Cl pz 161 -1.313253 7 Cl py
72 -1.076643 3 C s 51 -1.041531 2 C s
129 -1.029382 6 C s 15 0.990272 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.236848D+00
MO Center= 2.7D-01, -3.8D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.977833 3 C s 76 6.343850 3 C s
47 -3.347315 2 C s 125 -3.338749 6 C s
51 -3.277509 2 C s 129 -3.279383 6 C s
72 -1.717788 3 C s 27 1.225879 1 Cl dxy
126 1.072021 6 C px 95 -0.952075 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.281659D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.318024 2 C s 129 -2.322884 6 C s
22 -1.554733 1 Cl s 166 1.556934 7 Cl s
18 1.418731 1 Cl pz 131 1.249929 6 C py
15 -1.047378 1 Cl pz 52 0.909192 2 C px
54 -0.875493 2 C pz 161 -0.879205 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.309220D+00
MO Center= 1.3D-01, -1.8D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.169793 2 C s 129 -3.163370 6 C s
82 1.394943 3 C py 83 -1.328616 3 C pz
99 -0.975673 4 H s 109 0.975459 5 H s
28 0.841619 1 Cl dxz 22 -0.826057 1 Cl s
166 0.820767 7 Cl s 183 0.823329 8 H s
Vector 151 Occ=0.000000D+00 E= 2.338296D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.154502 6 C pz 52 1.077058 2 C px
30 -0.940638 1 Cl dyz 36 0.863301 1 Cl dyz
184 -0.851421 8 H s 214 0.851126 11 H s
185 -0.771682 8 H s 215 0.770642 11 H s
129 -0.729845 6 C s 49 -0.717921 2 C py
Vector 152 Occ=0.000000D+00 E= 2.370046D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.957851 3 C s 80 3.331806 3 C s
51 -3.130171 2 C s 129 -3.134076 6 C s
72 -2.244269 3 C s 78 -1.614821 3 C py
47 -1.541545 2 C s 125 -1.542487 6 C s
95 -1.389463 3 C dzz 93 -1.362733 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.400306D+00
MO Center= 3.4D-02, -4.5D-02, -2.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.088404 3 C s 51 -3.214292 2 C s
129 -3.209570 6 C s 76 -2.139872 3 C s
47 2.047604 2 C s 125 2.043414 6 C s
6 -1.510112 1 Cl s 150 -1.508681 7 Cl s
131 -1.041375 6 C py 193 -1.040537 9 H s
Vector 154 Occ=0.000000D+00 E= 2.516737D+00
MO Center= 8.2D-02, -1.2D-01, -7.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.518446 1 Cl s 150 -4.513864 7 Cl s
47 -3.578984 2 C s 125 3.575101 6 C s
51 -2.358728 2 C s 129 2.351941 6 C s
50 1.715478 2 C pz 127 -1.558310 6 C py
35 -1.185673 1 Cl dyy 176 1.108295 7 Cl dxx
Vector 155 Occ=0.000000D+00 E= 2.529249D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.744602 2 C s 129 -3.752018 6 C s
6 3.644513 1 Cl s 150 3.656322 7 Cl s
22 1.873919 1 Cl s 166 1.876031 7 Cl s
50 1.562848 2 C pz 183 -1.542184 8 H s
213 -1.538232 11 H s 128 -1.236392 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.555734D+00
MO Center= -1.8D-01, 2.4D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.259616 3 C s 80 -3.184984 3 C s
6 -2.651329 1 Cl s 150 -2.637747 7 Cl s
193 2.528097 9 H s 203 2.534202 10 H s
51 1.878209 2 C s 129 1.870610 6 C s
72 -1.410622 3 C s 127 -1.364724 6 C py
Vector 157 Occ=0.000000D+00 E= 2.590777D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.477549 2 C s 125 -3.481850 6 C s
97 -1.883429 4 H s 107 1.884095 5 H s
213 1.891558 11 H s 183 -1.875941 8 H s
79 -1.772503 3 C pz 78 1.741211 3 C py
128 1.658498 6 C pz 150 1.325375 7 Cl s
Vector 158 Occ=0.000000D+00 E= 2.619899D+00
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.460408 3 C s 51 -6.473986 2 C s
129 -6.478617 6 C s 76 -4.443117 3 C s
47 3.354044 2 C s 125 3.352503 6 C s
183 -2.784805 8 H s 213 -2.781113 11 H s
97 2.214551 4 H s 107 2.214338 5 H s
Vector 159 Occ=0.000000D+00 E= 2.680086D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.067831 2 C s 129 -4.061446 6 C s
193 3.200641 9 H s 203 -3.195842 10 H s
48 1.815788 2 C px 97 -1.351241 4 H s
107 1.346221 5 H s 127 1.312393 6 C py
83 1.187925 3 C pz 43 -1.174284 2 C s
Vector 160 Occ=0.000000D+00 E= 2.758306D+00
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.110803 5 H s 97 2.081090 4 H s
80 2.039719 3 C s 76 -1.845681 3 C s
203 1.226899 10 H s 193 1.215183 9 H s
78 -1.136075 3 C py 77 0.833356 3 C px
51 0.820062 2 C s 129 0.812894 6 C s
Vector 161 Occ=0.000000D+00 E= 2.766989D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.234756 4 H s 107 -2.216115 5 H s
79 2.141763 3 C pz 6 1.771862 1 Cl s
150 -1.774280 7 Cl s 193 1.381350 9 H s
203 -1.370334 10 H s 129 1.167971 6 C s
51 -1.155008 2 C s 78 -1.151091 3 C py
Vector 162 Occ=0.000000D+00 E= 2.848409D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.777648 2 C s 129 -2.762776 6 C s
183 -2.745457 8 H s 213 2.744428 11 H s
48 2.262330 2 C px 97 2.160991 4 H s
107 -2.157293 5 H s 47 2.059752 2 C s
125 -2.063088 6 C s 193 1.921961 9 H s
Vector 163 Occ=0.000000D+00 E= 2.929643D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.420890 3 C s 193 -2.296023 9 H s
203 -2.302894 10 H s 47 1.807757 2 C s
125 1.807031 6 C s 97 -1.173211 4 H s
107 -1.169364 5 H s 22 -0.898993 1 Cl s
166 -0.900194 7 Cl s 128 0.735199 6 C pz
Vector 164 Occ=0.000000D+00 E= 3.056419D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.918478 4 H s 107 -1.922177 5 H s
79 1.743435 3 C pz 193 -1.740114 9 H s
203 1.738747 10 H s 128 -1.490425 6 C pz
132 1.176288 6 C pz 183 1.174119 8 H s
213 -1.173423 11 H s 83 -1.146270 3 C pz
Vector 165 Occ=0.000000D+00 E= 3.086956D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.125797 8 H s 213 2.126875 11 H s
47 -1.605756 2 C s 125 -1.611765 6 C s
80 1.460141 3 C s 97 1.378600 4 H s
107 1.375397 5 H s 128 1.082801 6 C pz
141 0.940939 6 C dxz 64 -0.901444 2 C dyy
Vector 166 Occ=0.000000D+00 E= 3.130668D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.104164 3 C s 76 3.022652 3 C s
51 -2.620872 2 C s 129 -2.616609 6 C s
47 -2.481544 2 C s 125 -2.492049 6 C s
183 -1.427732 8 H s 213 -1.414978 11 H s
6 1.147592 1 Cl s 150 1.145976 7 Cl s
Vector 167 Occ=0.000000D+00 E= 3.149272D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.949284 2 C s 125 -1.941527 6 C s
50 1.524389 2 C pz 77 1.331385 3 C px
126 1.215090 6 C px 78 0.932999 3 C py
82 -0.933276 3 C py 81 -0.924486 3 C px
128 0.911182 6 C pz 213 0.909100 11 H s
Vector 168 Occ=0.000000D+00 E= 3.168869D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.134000 8 H s 213 -2.126209 11 H s
126 1.964044 6 C px 49 1.889885 2 C py
77 1.784155 3 C px 79 1.265140 3 C pz
122 1.268329 6 C px 142 1.157535 6 C dyy
18 1.136060 1 Cl pz 47 1.139828 2 C s
Vector 169 Occ=0.000000D+00 E= 3.196965D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.002155 3 C s 51 -1.744705 2 C s
129 -1.752117 6 C s 50 -1.626495 2 C pz
46 -1.457915 2 C pz 126 1.413342 6 C px
78 -1.328857 3 C py 18 -1.212569 1 Cl pz
43 -1.156933 2 C s 121 -1.147947 6 C s
Vector 170 Occ=0.000000D+00 E= 3.245339D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.032479 2 C s 125 -4.041391 6 C s
193 2.917538 9 H s 203 -2.914320 10 H s
43 -2.547997 2 C s 121 2.553462 6 C s
61 -2.174448 2 C dxx 123 1.869140 6 C py
143 1.848797 6 C dyz 144 1.808563 6 C dzz
Vector 171 Occ=0.000000D+00 E= 3.270484D+00
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.720873 3 C s 80 -2.879502 3 C s
47 -2.425353 2 C s 125 -2.428659 6 C s
129 2.373544 6 C s 51 2.341473 2 C s
78 -1.381541 3 C py 72 -1.168910 3 C s
124 -1.163576 6 C pz 62 -1.145561 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.299644D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.907131 3 C py 47 1.685048 2 C s
125 -1.667955 6 C s 79 -1.579221 3 C pz
97 -1.320627 4 H s 107 1.320423 5 H s
141 -1.312573 6 C dxz 77 1.221259 3 C px
63 1.080938 2 C dxz 140 1.084941 6 C dxy
Vector 173 Occ=0.000000D+00 E= 3.312029D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.953578 3 C s 51 -2.576825 2 C s
129 -2.560072 6 C s 94 -1.189891 3 C dyz
48 0.888371 2 C px 62 0.883689 2 C dxy
141 -0.807969 6 C dxz 126 -0.760655 6 C px
135 0.715720 6 C dxz 82 -0.656972 3 C py
Vector 174 Occ=0.000000D+00 E= 3.332340D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.255297 2 C s 129 -3.262904 6 C s
47 -2.046026 2 C s 125 2.027746 6 C s
77 -1.711039 3 C px 81 1.352216 3 C px
141 -1.245739 6 C dxz 126 -1.179009 6 C px
49 -1.045446 2 C py 79 -1.034873 3 C pz
Vector 175 Occ=0.000000D+00 E= 3.382492D+00
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.262199 2 C s 129 -4.255260 6 C s
193 2.099125 9 H s 203 -2.099816 10 H s
79 -1.958509 3 C pz 77 -1.919554 3 C px
128 1.817920 6 C pz 124 1.791077 6 C pz
49 -1.748461 2 C py 213 1.756151 11 H s
Vector 176 Occ=0.000000D+00 E= 3.399115D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.649026 3 C s 72 -2.085711 3 C s
183 1.877065 8 H s 213 1.856068 11 H s
97 1.665730 4 H s 107 1.649567 5 H s
95 -1.601491 3 C dzz 128 1.291157 6 C pz
78 -1.266898 3 C py 94 1.222226 3 C dyz
Vector 177 Occ=0.000000D+00 E= 3.443051D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.524730 3 C s 126 2.509062 6 C px
72 2.480882 3 C s 97 -2.234794 4 H s
107 -2.223255 5 H s 125 -1.869268 6 C s
47 -1.846422 2 C s 49 -1.786081 2 C py
65 -1.516652 2 C dyz 129 1.519890 6 C s
Vector 178 Occ=0.000000D+00 E= 3.450197D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.733967 3 C px 47 2.699003 2 C s
125 -2.678011 6 C s 183 -2.413678 8 H s
213 2.418371 11 H s 78 1.757875 3 C py
90 1.523208 3 C dxx 121 -1.483550 6 C s
43 1.473929 2 C s 94 -1.431631 3 C dyz
Vector 179 Occ=0.000000D+00 E= 3.473638D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.796909 3 C dxy 80 2.096503 3 C s
76 1.720288 3 C s 125 -1.597973 6 C s
47 -1.524824 2 C s 85 -1.523576 3 C dxy
140 1.371951 6 C dxy 65 -1.170137 2 C dyz
50 -0.973368 2 C pz 126 0.936749 6 C px
Vector 180 Occ=0.000000D+00 E= 3.480368D+00
MO Center= -2.9D-01, 3.8D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.894920 2 C s 129 -3.903491 6 C s
47 -1.263630 2 C s 140 1.236926 6 C dxy
125 1.187565 6 C s 66 1.016100 2 C dzz
143 0.992678 6 C dyz 203 -0.922445 10 H s
22 -0.904921 1 Cl s 124 0.903148 6 C pz
Vector 181 Occ=0.000000D+00 E= 3.504696D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.199788 3 C dxz 93 -1.667009 3 C dyy
97 1.596929 4 H s 107 1.599334 5 H s
72 -1.541327 3 C s 141 1.454829 6 C dxz
86 -1.412703 3 C dxz 64 -1.175027 2 C dyy
76 1.176380 3 C s 193 1.055419 9 H s
Vector 182 Occ=0.000000D+00 E= 3.566154D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.063988 10 H s 193 3.045352 9 H s
76 2.551722 3 C s 143 -2.369027 6 C dyz
95 -2.023884 3 C dzz 80 2.007661 3 C s
61 -1.955753 2 C dxx 94 1.954827 3 C dyz
72 -1.769815 3 C s 44 1.653532 2 C px
Vector 183 Occ=0.000000D+00 E= 3.569398D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.828120 4 H s 107 -3.811194 5 H s
75 2.589103 3 C pz 92 -2.205904 3 C dxz
79 2.081987 3 C pz 47 -2.014413 2 C s
125 2.022236 6 C s 93 -1.951752 3 C dyy
95 1.922264 3 C dzz 74 -1.773923 3 C py
Vector 184 Occ=0.000000D+00 E= 3.685938D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.609251 3 C s 51 -5.040053 2 C s
129 -5.035053 6 C s 98 -1.344479 4 H s
76 -1.335748 3 C s 108 -1.334860 5 H s
74 1.285086 3 C py 122 -1.249643 6 C px
78 1.231899 3 C py 91 -1.228128 3 C dxy
Vector 185 Occ=0.000000D+00 E= 3.752888D+00
MO Center= -2.4D-01, 3.4D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.700048 3 C s 129 -1.716250 6 C s
51 -1.705940 2 C s 217 0.574821 11 H py
63 0.555895 2 C dxz 76 0.515551 3 C s
65 -0.510560 2 C dyz 57 -0.500790 2 C dxz
198 -0.502398 9 H pz 201 0.485486 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.771091D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593799 2 C s 129 -1.595458 6 C s
128 1.447180 6 C pz 47 1.424609 2 C s
125 -1.425129 6 C s 48 1.249524 2 C px
79 -1.235309 3 C pz 184 -0.859048 8 H s
214 0.859766 11 H s 49 -0.815546 2 C py
Vector 187 Occ=0.000000D+00 E= 3.791850D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.025112 2 C s 125 -1.026456 6 C s
141 -0.698865 6 C dxz 183 0.592555 8 H s
213 -0.587923 11 H s 49 0.584570 2 C py
140 -0.540912 6 C dxy 62 0.525246 2 C dxy
52 -0.503294 2 C px 64 -0.474281 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.815116D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.519240 3 C s 51 -1.232693 2 C s
129 -1.202544 6 C s 97 -1.117091 4 H s
107 -1.110173 5 H s 72 0.938524 3 C s
78 0.939962 3 C py 95 0.882697 3 C dzz
98 -0.795285 4 H s 108 -0.786375 5 H s
Vector 189 Occ=0.000000D+00 E= 3.830780D+00
MO Center= -7.0D-01, 9.7D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.266827 6 C s 51 2.248194 2 C s
83 1.013758 3 C pz 193 -0.928310 9 H s
203 0.929469 10 H s 79 0.827337 3 C pz
183 -0.825278 8 H s 213 0.822189 11 H s
78 -0.790518 3 C py 61 0.781076 2 C dxx
Vector 190 Occ=0.000000D+00 E= 3.865129D+00
MO Center= -6.6D-01, 9.2D-01, 5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.641525 3 C s 6 0.586384 1 Cl s
150 0.587627 7 Cl s 128 -0.582464 6 C pz
110 -0.575637 5 H px 100 0.571023 4 H px
113 0.536522 5 H px 47 -0.522528 2 C s
125 -0.512600 6 C s 86 0.501487 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.936309D+00
MO Center= -2.9D-01, 3.9D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.977349 2 C s 129 -3.979133 6 C s
125 1.506123 6 C s 47 -1.495453 2 C s
48 -1.266181 2 C px 79 -1.192476 3 C pz
126 -1.193868 6 C px 81 1.184954 3 C px
82 1.181715 3 C py 22 -0.892636 1 Cl s
Vector 192 Occ=0.000000D+00 E= 3.943849D+00
MO Center= -2.9D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.406153 3 C s 50 -1.246075 2 C pz
127 -0.960784 6 C py 128 0.731934 6 C pz
149 0.696470 7 Cl s 5 0.691155 1 Cl s
72 -0.678053 3 C s 150 -0.667658 7 Cl s
6 -0.656197 1 Cl s 220 0.622310 11 H py
Vector 193 Occ=0.000000D+00 E= 3.954482D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.430848 6 C py 50 -1.339359 2 C pz
6 -1.285973 1 Cl s 150 1.282688 7 Cl s
47 1.144743 2 C s 125 -1.148635 6 C s
48 0.737989 2 C px 5 0.687768 1 Cl s
149 -0.684975 7 Cl s 220 -0.664516 11 H py
Vector 194 Occ=0.000000D+00 E= 4.002326D+00
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.899851 3 C s 47 -2.003977 2 C s
125 -1.998034 6 C s 72 -1.086409 3 C s
80 -1.051105 3 C s 126 1.041242 6 C px
78 -1.020985 3 C py 90 -0.895820 3 C dxx
48 -0.843104 2 C px 93 -0.814572 3 C dyy
Vector 195 Occ=0.000000D+00 E= 4.066897D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.129580 2 C s 129 -5.133457 6 C s
22 -1.840732 1 Cl s 166 1.842543 7 Cl s
47 1.800789 2 C s 125 -1.798733 6 C s
122 -1.273293 6 C px 184 -1.072425 8 H s
214 1.072433 11 H s 81 1.012639 3 C px
Vector 196 Occ=0.000000D+00 E= 4.095570D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.169539 3 C s 76 4.084415 3 C s
78 -1.534623 3 C py 6 -1.362392 1 Cl s
150 -1.358544 7 Cl s 72 -1.348677 3 C s
77 1.117399 3 C px 79 -0.990821 3 C pz
95 -0.943855 3 C dzz 51 -0.863442 2 C s
Vector 197 Occ=0.000000D+00 E= 4.117074D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.654705 3 C px 150 -0.994813 7 Cl s
6 0.988519 1 Cl s 73 -0.873623 3 C px
103 -0.859236 4 H px 113 -0.811199 5 H px
47 0.793238 2 C s 79 0.795111 3 C pz
125 -0.794809 6 C s 22 -0.747523 1 Cl s
Vector 198 Occ=0.000000D+00 E= 4.319006D+00
MO Center= -2.1D-01, 2.9D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.581847 1 Cl s 150 5.581757 7 Cl s
51 3.993160 2 C s 22 -3.969610 1 Cl s
129 3.987589 6 C s 166 -3.968796 7 Cl s
5 2.747079 1 Cl s 149 2.746653 7 Cl s
37 -2.143593 1 Cl dzz 179 -2.109337 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.393208D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.664343 1 Cl s 150 -8.674497 7 Cl s
5 4.664008 1 Cl s 149 -4.668880 7 Cl s
32 -3.225027 1 Cl dxx 35 -3.211331 1 Cl dyy
176 3.223166 7 Cl dxx 181 3.184518 7 Cl dzz
179 3.160255 7 Cl dyy 37 -3.121056 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.403920D+00
MO Center= -1.6D-02, 2.0D-02, 1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.752416 1 Cl s 150 6.739975 7 Cl s
5 3.561556 1 Cl s 149 3.554809 7 Cl s
32 -2.524728 1 Cl dxx 35 -2.534313 1 Cl dyy
176 -2.524503 7 Cl dxx 181 -2.469759 7 Cl dzz
179 -2.432049 7 Cl dyy 37 -2.381190 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.613773D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.471181 2 C s 129 -5.475655 6 C s
22 -1.850195 1 Cl s 166 1.852329 7 Cl s
73 1.266825 3 C px 184 -0.979363 8 H s
214 0.982312 11 H s 122 0.971741 6 C px
77 0.852717 3 C px 194 -0.837633 9 H s
Vector 202 Occ=0.000000D+00 E= 4.722405D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.336023 3 C s 51 -4.036841 2 C s
129 -4.022143 6 C s 76 -1.684507 3 C s
72 1.432153 3 C s 90 1.143673 3 C dxx
47 1.117930 2 C s 125 1.120459 6 C s
93 1.005421 3 C dyy 95 0.970754 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.861363D+00
MO Center= -2.2D-01, 3.2D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.911415 8 H s 213 0.911286 11 H s
124 0.897548 6 C pz 52 -0.746058 2 C px
184 0.718574 8 H s 214 -0.720304 11 H s
45 -0.687554 2 C py 135 0.664603 6 C dxz
51 -0.650324 2 C s 44 0.641408 2 C px
Vector 204 Occ=0.000000D+00 E= 4.893039D+00
MO Center= -2.8D-01, 3.7D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.824687 3 C s 193 -0.984463 9 H s
203 -0.982273 10 H s 44 -0.925613 2 C px
124 0.918703 6 C pz 92 -0.864659 3 C dxz
22 -0.771500 1 Cl s 76 -0.771690 3 C s
166 -0.775332 7 Cl s 196 -0.689054 9 H px
Vector 205 Occ=0.000000D+00 E= 4.905432D+00
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.325052 6 C s 51 2.302866 2 C s
75 1.156568 3 C pz 82 1.141099 3 C py
98 -1.034703 4 H s 108 1.024096 5 H s
83 -0.968574 3 C pz 107 -0.952804 5 H s
97 0.946776 4 H s 112 0.851193 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.589012D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.317921 2 C s 125 -6.333094 6 C s
43 4.254132 2 C s 121 -4.268303 6 C s
138 2.278951 6 C dzz 60 -2.267502 2 C dzz
136 2.272628 6 C dyy 55 -2.256168 2 C dxx
58 -2.265249 2 C dyy 133 2.258704 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.617292D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.281569 2 C s 125 5.259252 6 C s
43 4.459317 2 C s 121 4.445235 6 C s
55 -2.252920 2 C dxx 58 -2.249206 2 C dyy
60 -2.244640 2 C dzz 133 -2.245778 6 C dxx
136 -2.240601 6 C dyy 138 -2.237407 6 C dzz
Vector 208 Occ=0.000000D+00 E= 8.662823D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.125371 3 C s 72 5.891061 3 C s
89 -3.164902 3 C dzz 84 -3.147730 3 C dxx
87 -3.162683 3 C dyy 95 -2.910753 3 C dzz
93 -2.865360 3 C dyy 90 -2.758402 3 C dxx
47 -2.276357 2 C s 125 -2.284738 6 C s
Vector 209 Occ=0.000000D+00 E= 1.415495D+01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.765396 1 Cl s 150 3.768472 7 Cl s
5 3.406366 1 Cl s 149 3.409016 7 Cl s
3 -2.221854 1 Cl s 147 -2.223595 7 Cl s
26 -1.851859 1 Cl dxx 29 -1.850215 1 Cl dyy
31 -1.858873 1 Cl dzz 170 -1.855037 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416643D+01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.738376 1 Cl s 150 -3.735577 7 Cl s
5 3.466388 1 Cl s 149 -3.463686 7 Cl s
3 -2.223727 1 Cl s 147 2.221988 7 Cl s
26 -1.862304 1 Cl dxx 29 -1.864580 1 Cl dyy
31 -1.867615 1 Cl dzz 170 1.862280 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.579558D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.162830 7 Cl pz 153 2.145298 7 Cl pz
11 2.074627 1 Cl py 8 2.057755 1 Cl py
159 -1.539717 7 Cl pz 14 -1.476505 1 Cl py
10 -1.244350 1 Cl px 7 -1.234306 1 Cl px
13 0.885996 1 Cl px 154 -0.839337 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585782D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.362748 1 Cl py 8 2.344731 1 Cl py
156 -1.920704 7 Cl pz 153 -1.906161 7 Cl pz
14 -1.687905 1 Cl py 154 1.436073 7 Cl px
151 1.425031 7 Cl px 159 1.372908 7 Cl pz
157 -1.025188 7 Cl px 17 0.927028 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.595839D+01
MO Center= 2.7D-01, -3.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.360049 1 Cl px 7 2.344201 1 Cl px
13 -1.699273 1 Cl px 154 1.666658 7 Cl px
151 1.655306 7 Cl px 155 1.566684 7 Cl py
152 1.556265 7 Cl py 157 -1.198790 7 Cl px
158 -1.129112 7 Cl py 16 0.959906 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.596793D+01
MO Center= 2.9D-01, -3.9D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.197846 3 C s 154 -2.116502 7 Cl px
151 -2.102227 7 Cl px 10 2.025205 1 Cl px
7 2.011645 1 Cl px 157 1.522245 7 Cl px
13 -1.457466 1 Cl px 11 1.289003 1 Cl py
8 1.280273 1 Cl py 155 -1.191882 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.690409D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.453109 1 Cl pz 12 2.447762 1 Cl pz
152 2.056885 7 Cl py 155 2.052325 7 Cl py
15 -1.908508 1 Cl pz 158 -1.601303 7 Cl py
18 1.401755 1 Cl pz 161 1.180726 7 Cl py
80 -1.133135 3 C s 153 -1.105602 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.718453D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.525535 1 Cl pz 12 2.514434 1 Cl pz
15 -1.992881 1 Cl pz 152 -1.890362 7 Cl py
155 -1.881777 7 Cl py 47 -1.728572 2 C s
125 1.730008 6 C s 18 1.516361 1 Cl pz
158 1.495191 7 Cl py 153 1.293010 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.470390D+01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.342170 3 C s 47 4.404049 2 C s
125 4.413660 6 C s 72 3.543698 3 C s
43 3.395380 2 C s 121 3.401241 6 C s
68 -2.655708 3 C s 39 -2.562759 2 C s
117 -2.567550 6 C s 90 -1.730179 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498360D+01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.519709 2 C s 125 -7.510102 6 C s
43 3.599383 2 C s 121 -3.592651 6 C s
39 -3.195690 2 C s 117 3.190605 6 C s
142 2.377705 6 C dyy 61 -2.358952 2 C dxx
66 -2.264201 2 C dzz 139 2.170611 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.537424D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.764571 3 C s 47 -5.354253 2 C s
125 -5.359745 6 C s 72 3.796496 3 C s
68 -3.676095 3 C s 95 -2.802176 3 C dzz
93 -2.752070 3 C dyy 90 -2.650938 3 C dxx
87 -2.250381 3 C dyy 89 -2.254657 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211351D+02
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.398737 1 Cl s 146 1.399946 7 Cl s
3 -1.247959 1 Cl s 147 -1.249038 7 Cl s
1 -1.099267 1 Cl s 145 -1.100217 7 Cl s
6 0.847500 1 Cl s 150 0.848259 7 Cl s
5 0.761912 1 Cl s 149 0.762568 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211445D+02
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.400020 1 Cl s 146 -1.398811 7 Cl s
3 -1.249405 1 Cl s 147 1.248326 7 Cl s
1 -1.100232 1 Cl s 145 1.099282 7 Cl s
6 0.837768 1 Cl s 150 -0.837068 7 Cl s
5 0.775813 1 Cl s 149 -0.775147 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019717D+02
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653832 7 Cl s 145 0.411805 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019717D+02
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653832 1 Cl s 1 0.411805 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.049880D+01
MO Center= 8.6D-01, 8.3D-01, 6.3D-01, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.564393 6 C s 117 0.454755 6 C s
125 0.057795 6 C s 38 -0.029908 2 C s
Vector 4 Occ=1.000000D+00 E=-1.049874D+01
MO Center= -1.3D+00, -2.1D-01, -2.3D-01, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.564392 2 C s 39 0.454758 2 C s
47 0.057419 2 C s 116 0.029896 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044446D+01
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565138 3 C s 68 0.455170 3 C s
76 0.064221 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778604D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.607115 7 Cl s 147 0.500874 7 Cl s
146 -0.326534 7 Cl s 145 -0.121222 7 Cl s
4 -0.059461 1 Cl s 3 -0.049075 1 Cl s
2 0.031994 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778593D+00
MO Center= -8.5D-01, -1.4D-01, -1.9D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.607120 1 Cl s 3 0.500875 1 Cl s
2 -0.326534 1 Cl s 1 -0.121222 1 Cl s
148 0.059512 7 Cl s 147 0.049079 7 Cl s
146 -0.031995 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.514041D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.017320 7 Cl py 153 -0.574253 7 Cl pz
151 -0.388588 7 Cl px 155 0.273160 7 Cl py
156 -0.154190 7 Cl pz 154 -0.104340 7 Cl px
158 0.044532 7 Cl py 159 -0.025102 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.514029D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.190036 1 Cl pz 12 0.319534 1 Cl pz
7 -0.309506 1 Cl px 10 -0.083106 1 Cl px
8 -0.061060 1 Cl py 15 0.052069 1 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.506140D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.086046 7 Cl pz 152 0.568517 7 Cl py
156 0.291588 7 Cl pz 155 0.152640 7 Cl py
151 -0.116500 7 Cl px 159 0.047257 7 Cl pz
154 -0.031281 7 Cl px
Vector 11 Occ=1.000000D+00 E=-7.506130D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.902593 1 Cl px 8 -0.815093 1 Cl py
10 0.242334 1 Cl px 11 -0.218843 1 Cl py
9 0.192952 1 Cl pz 12 0.051803 1 Cl pz
13 0.039291 1 Cl px 14 -0.035483 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504474D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.162971 7 Cl px 152 0.397264 7 Cl py
154 0.312180 7 Cl px 155 0.106638 7 Cl py
153 -0.083197 7 Cl pz 157 0.049753 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.504462D+00
MO Center= -8.8D-01, -1.3D-01, -2.0D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.921252 1 Cl py 7 0.778563 1 Cl px
9 0.249754 1 Cl pz 11 0.247295 1 Cl py
10 0.208991 1 Cl px 12 0.067042 1 Cl pz
14 0.039420 1 Cl py 13 0.033298 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.118947D+00
MO Center= -2.2D-03, 4.3D-03, 3.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.377540 1 Cl s 149 0.377932 7 Cl s
4 -0.206518 1 Cl s 148 -0.206730 7 Cl s
43 0.200371 2 C s 121 0.200528 6 C s
72 0.154821 3 C s 6 0.118224 1 Cl s
150 0.118330 7 Cl s 3 -0.112448 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.095734D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.453069 1 Cl s 149 -0.452758 7 Cl s
4 -0.247428 1 Cl s 148 0.247256 7 Cl s
43 0.171818 2 C s 121 -0.171646 6 C s
6 0.147990 1 Cl s 150 -0.147884 7 Cl s
3 -0.134785 1 Cl s 147 0.134691 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.902357D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333700 1 Cl s 149 0.333750 7 Cl s
72 -0.329309 3 C s 4 -0.180385 1 Cl s
148 -0.180411 7 Cl s 43 -0.157045 2 C s
121 -0.157179 6 C s 6 0.123661 1 Cl s
150 0.123677 7 Cl s 68 0.118565 3 C s
Vector 17 Occ=1.000000D+00 E=-9.021665D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313637 2 C s 121 -0.313523 6 C s
5 -0.256286 1 Cl s 149 0.256127 7 Cl s
4 0.139676 1 Cl s 148 -0.139590 7 Cl s
6 -0.118956 1 Cl s 150 0.118894 7 Cl s
39 -0.102710 2 C s 117 0.102672 6 C s
Vector 18 Occ=1.000000D+00 E=-8.139642D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.266135 3 C s 43 -0.221526 2 C s
121 -0.221600 6 C s 5 0.165566 1 Cl s
149 0.165724 7 Cl s 76 0.126816 3 C s
122 -0.095347 6 C px 6 0.093298 1 Cl s
18 -0.093639 1 Cl pz 150 0.093390 7 Cl s
Vector 19 Occ=1.000000D+00 E=-7.068706D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.189310 3 C s 44 0.186228 2 C px
193 -0.144006 9 H s 203 -0.143961 10 H s
40 0.126671 2 C px 123 -0.119509 6 C py
124 -0.115367 6 C pz 48 0.110364 2 C px
74 -0.107043 3 C py 16 0.106422 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.045343D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.162390 3 C pz 124 0.143424 6 C pz
45 -0.137244 2 C py 18 -0.129554 1 Cl pz
51 0.122914 2 C s 129 -0.122884 6 C s
213 -0.118829 11 H s 160 -0.118069 7 Cl px
183 0.118304 8 H s 71 0.111704 3 C pz
Vector 21 Occ=1.000000D+00 E=-6.647482D-01
MO Center= -1.1D-01, 1.5D-01, 9.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.218130 1 Cl pz 161 -0.167778 7 Cl py
162 0.167140 7 Cl pz 123 0.150319 6 C py
9 -0.137666 1 Cl pz 46 -0.129555 2 C pz
73 0.129561 3 C px 45 -0.121246 2 C py
122 -0.116529 6 C px 150 0.116008 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.497498D-01
MO Center= 7.8D-02, -1.1D-01, -7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.251674 1 Cl pz 161 0.235030 7 Cl py
9 -0.158941 1 Cl pz 124 0.149077 6 C pz
152 -0.148021 7 Cl py 46 -0.146056 2 C pz
160 -0.128090 7 Cl px 6 -0.119490 1 Cl s
150 -0.118879 7 Cl s 213 -0.119215 11 H s
Vector 23 Occ=1.000000D+00 E=-6.184023D-01
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.189669 2 C px 16 0.176923 1 Cl px
122 0.159962 6 C px 160 0.147854 7 Cl px
73 -0.145019 3 C px 48 0.140346 2 C px
193 -0.128422 9 H s 203 0.128339 10 H s
40 0.126014 2 C px 7 -0.108205 1 Cl px
Vector 24 Occ=1.000000D+00 E=-6.012030D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.206846 3 C s 162 -0.192245 7 Cl pz
17 -0.182993 1 Cl py 18 0.145276 1 Cl pz
74 0.143807 3 C py 97 0.120432 4 H s
107 0.119908 5 H s 45 -0.118974 2 C py
153 0.118117 7 Cl pz 122 0.112819 6 C px
Vector 25 Occ=1.000000D+00 E=-5.771732D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.189498 3 C pz 18 0.178251 1 Cl pz
97 -0.176372 4 H s 107 0.176811 5 H s
161 -0.174024 7 Cl py 51 -0.163856 2 C s
129 0.163848 6 C s 74 -0.144446 3 C py
79 0.144088 3 C pz 71 0.131060 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.356681D-01
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.423637 3 C s 160 0.373676 7 Cl px
16 -0.266423 1 Cl px 17 -0.262554 1 Cl py
163 0.225349 7 Cl px 151 -0.222876 7 Cl px
157 0.167178 7 Cl px 19 -0.164970 1 Cl px
7 0.159915 1 Cl px 8 0.156649 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.245060D-01
MO Center= 1.0D-01, -1.4D-01, -9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.351369 7 Cl px 17 0.285857 1 Cl py
16 0.235800 1 Cl px 163 0.218389 7 Cl px
151 -0.209983 7 Cl px 20 0.175030 1 Cl py
8 -0.170234 1 Cl py 157 0.158305 7 Cl px
19 0.148843 1 Cl px 7 -0.140503 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.006351D-01
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.347568 7 Cl pz 17 -0.276412 1 Cl py
16 0.274508 1 Cl px 165 0.221751 7 Cl pz
153 -0.208297 7 Cl pz 19 0.177077 1 Cl px
161 0.175381 7 Cl py 20 -0.167687 1 Cl py
7 -0.164281 1 Cl px 8 0.164640 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.577472D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.328159 7 Cl pz 80 0.322449 3 C s
16 -0.275604 1 Cl px 17 0.255716 1 Cl py
165 0.207398 7 Cl pz 153 -0.194229 7 Cl pz
161 0.182861 7 Cl py 19 -0.175251 1 Cl px
7 0.164213 1 Cl px 20 0.159717 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.736373D-01
MO Center= 3.6D-02, -4.6D-02, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.883174 2 C s 129 1.885488 6 C s
80 -1.526733 3 C s 22 -1.158462 1 Cl s
166 -1.160520 7 Cl s 47 0.741225 2 C s
125 0.742406 6 C s 54 -0.475402 2 C pz
131 -0.477082 6 C py 21 -0.403592 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.694185D-01
MO Center= 2.5D-02, -3.7D-02, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.327684 2 C s 129 -1.323364 6 C s
22 -1.031690 1 Cl s 166 1.029338 7 Cl s
54 -0.477075 2 C pz 47 0.473573 2 C s
125 -0.472004 6 C s 131 0.403928 6 C py
25 -0.381699 1 Cl pz 21 -0.377042 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.442495D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.945417 3 C s 76 0.806022 3 C s
185 -0.638902 8 H s 215 -0.638982 11 H s
195 -0.520084 9 H s 205 -0.519943 10 H s
99 -0.466623 4 H s 109 -0.466150 5 H s
131 0.444015 6 C py 22 0.425173 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.159840D-01
MO Center= -2.4D-01, 3.9D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.335653 3 C s 129 -1.968628 6 C s
51 -1.872800 2 C s 215 1.363537 11 H s
185 1.259333 8 H s 76 0.785787 3 C s
109 -0.678451 5 H s 195 -0.628570 9 H s
132 0.617562 6 C pz 52 -0.613561 2 C px
Vector 34 Occ=0.000000D+00 E=-1.154245D-01
MO Center= -3.5D-01, 4.2D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.146636 4 H s 109 -1.074169 5 H s
185 -0.986564 8 H s 51 0.947965 2 C s
215 0.834088 11 H s 129 -0.723817 6 C s
83 0.686380 3 C pz 205 0.570452 10 H s
195 -0.501771 9 H s 82 -0.433005 3 C py
Vector 35 Occ=0.000000D+00 E=-1.052176D-01
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.432021 9 H s 205 -1.431242 10 H s
131 1.196823 6 C py 99 1.117606 4 H s
109 -1.119641 5 H s 51 -1.092168 2 C s
129 1.093659 6 C s 81 -1.012497 3 C px
82 -0.997477 3 C py 54 -0.918341 2 C pz
Vector 36 Occ=0.000000D+00 E=-8.438625D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.990562 9 H s 205 1.993703 10 H s
51 1.890647 2 C s 129 1.876283 6 C s
99 -1.575452 4 H s 109 -1.575219 5 H s
52 1.408283 2 C px 82 1.260737 3 C py
131 -1.228447 6 C py 80 -1.160855 3 C s
Vector 37 Occ=0.000000D+00 E=-7.667927D-02
MO Center= -8.4D-02, 1.2D-01, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.525501 3 C s 51 -10.230549 2 C s
129 -10.233031 6 C s 130 2.701980 6 C px
82 -2.467107 3 C py 53 -2.280333 2 C py
76 1.870111 3 C s 52 -1.856695 2 C px
81 1.798987 3 C px 83 -1.584636 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.336687D-02
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.175832 8 H s 215 -2.172866 11 H s
99 1.332791 4 H s 109 -1.331428 5 H s
195 -1.286923 9 H s 205 1.285816 10 H s
54 -1.177288 2 C pz 132 -1.031053 6 C pz
22 -0.912623 1 Cl s 166 0.906794 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.346509D-02
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.953533 2 C s 129 -4.955891 6 C s
130 2.755921 6 C px 53 2.361964 2 C py
83 2.178689 3 C pz 99 1.857834 4 H s
109 -1.854361 5 H s 52 1.779910 2 C px
81 1.627748 3 C px 22 -1.258979 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.105551D-02
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.461966 3 C s 22 -2.175201 1 Cl s
166 -2.174103 7 Cl s 82 -1.666516 3 C py
54 -1.393779 2 C pz 81 1.217341 3 C px
51 1.168667 2 C s 129 1.161277 6 C s
83 -1.070716 3 C pz 25 -1.033609 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-3.771659D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.273048 2 C s 129 -5.294068 6 C s
22 -2.780933 1 Cl s 166 2.773789 7 Cl s
52 2.401288 2 C px 131 2.287684 6 C py
81 -2.100433 3 C px 83 -1.817982 3 C pz
185 -1.804802 8 H s 215 1.806365 11 H s
Vector 42 Occ=0.000000D+00 E=-3.503776D-02
MO Center= 5.2D-01, -7.1D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.950383 3 C s 166 -1.652786 7 Cl s
22 -1.636430 1 Cl s 25 -1.540606 1 Cl pz
167 1.191755 7 Cl px 195 1.181382 9 H s
205 1.184761 10 H s 52 1.051892 2 C px
168 -0.897468 7 Cl py 131 -0.819485 6 C py
Vector 43 Occ=0.000000D+00 E=-2.715576D-02
MO Center= -5.9D-02, 6.9D-02, 5.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.032551 3 C s 51 -9.339334 2 C s
129 -8.953935 6 C s 130 3.195342 6 C px
82 -2.655228 3 C py 54 -2.188054 2 C pz
52 -2.000350 2 C px 81 1.827261 3 C px
53 -1.800962 2 C py 83 -1.734352 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.689894D-02
MO Center= 4.0D-01, -5.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.419339 6 C s 51 10.088675 2 C s
81 4.934775 3 C px 53 3.738395 2 C py
130 3.302432 6 C px 83 2.766487 3 C pz
132 -1.957807 6 C pz 82 1.730608 3 C py
185 1.549025 8 H s 215 -1.548233 11 H s
Vector 45 Occ=0.000000D+00 E=-1.490226D-02
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.856997 3 C s 129 -3.168862 6 C s
51 -3.132748 2 C s 82 -1.639631 3 C py
76 -1.515459 3 C s 131 1.406299 6 C py
99 -1.379369 4 H s 109 -1.377479 5 H s
166 1.359308 7 Cl s 22 1.345738 1 Cl s
Vector 46 Occ=0.000000D+00 E=-1.087336D-02
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.932061 2 C s 129 -2.896944 6 C s
131 2.765899 6 C py 52 2.509385 2 C px
22 -1.870525 1 Cl s 166 1.863131 7 Cl s
109 1.606405 5 H s 99 -1.593849 4 H s
54 -1.369437 2 C pz 23 -1.038538 1 Cl px
Vector 47 Occ=0.000000D+00 E=-7.482509D-03
MO Center= 7.6D-02, -1.0D-01, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.902266 6 C s 51 2.886248 2 C s
22 -1.966529 1 Cl s 166 1.967205 7 Cl s
53 1.950328 2 C py 132 -1.956491 6 C pz
99 -1.763687 4 H s 109 1.763484 5 H s
24 -1.396453 1 Cl py 169 1.216201 7 Cl pz
Vector 48 Occ=0.000000D+00 E=-6.632198D-03
MO Center= -1.7D-02, 2.3D-02, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.456681 3 C s 51 -4.888396 2 C s
129 -4.848337 6 C s 99 -1.874092 4 H s
109 -1.859268 5 H s 195 1.552361 9 H s
205 1.546968 10 H s 185 1.450976 8 H s
215 1.441920 11 H s 184 1.165777 8 H s
Vector 49 Occ=0.000000D+00 E= 6.531160D-03
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.710622 2 C s 129 8.655358 6 C s
80 -5.423799 3 C s 82 3.269453 3 C py
81 -2.376037 3 C px 132 -2.163851 6 C pz
83 2.106095 3 C pz 195 -1.974222 9 H s
205 -1.959070 10 H s 52 1.751257 2 C px
Vector 50 Occ=0.000000D+00 E= 9.745425D-03
MO Center= -2.7D-01, 3.9D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.281221 6 C s 51 15.187372 2 C s
83 4.575251 3 C pz 81 3.971898 3 C px
22 -3.698049 1 Cl s 166 3.693697 7 Cl s
109 -2.945632 5 H s 99 2.927734 4 H s
215 2.746065 11 H s 185 -2.696817 8 H s
Vector 51 Occ=0.000000D+00 E= 1.485437D-02
MO Center= -3.5D-01, 5.0D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.352717 3 C s 185 4.110076 8 H s
215 4.117991 11 H s 132 3.448015 6 C pz
99 -2.791063 4 H s 109 -2.752429 5 H s
205 -2.513791 10 H s 54 -2.472788 2 C pz
195 -2.453017 9 H s 52 -2.397646 2 C px
Vector 52 Occ=0.000000D+00 E= 1.707703D-02
MO Center= -7.1D-01, 9.6D-01, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.975681 2 C s 129 -14.970150 6 C s
52 7.464712 2 C px 195 7.353279 9 H s
205 -7.342500 10 H s 131 5.586937 6 C py
22 -5.405991 1 Cl s 166 5.422629 7 Cl s
185 -4.517668 8 H s 215 4.492349 11 H s
Vector 53 Occ=0.000000D+00 E= 2.395486D-02
MO Center= -1.1D+00, 1.5D+00, 9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.736731 2 C s 129 -15.789825 6 C s
81 6.590226 3 C px 99 -4.944275 4 H s
109 4.949501 5 H s 82 4.233889 3 C py
53 4.093114 2 C py 22 -3.155099 1 Cl s
166 3.160715 7 Cl s 132 -3.084061 6 C pz
Vector 54 Occ=0.000000D+00 E= 2.652881D-02
MO Center= 2.7D-01, -3.8D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.716700 2 C s 129 8.591705 6 C s
185 -4.397645 8 H s 215 -4.376591 11 H s
76 2.808682 3 C s 22 -2.079873 1 Cl s
47 -2.087878 2 C s 125 -2.084124 6 C s
166 -2.039834 7 Cl s 168 -1.947563 7 Cl py
Vector 55 Occ=0.000000D+00 E= 2.986194D-02
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.485246 3 C pz 132 -5.155630 6 C pz
53 4.849611 2 C py 185 4.566110 8 H s
215 -4.571985 11 H s 99 4.292420 4 H s
109 -4.301311 5 H s 81 3.819722 3 C px
82 -2.658136 3 C py 51 2.140497 2 C s
Vector 56 Occ=0.000000D+00 E= 3.917676D-02
MO Center= -1.1D-01, 1.5D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.159748 8 H s 215 -4.170437 11 H s
81 4.104200 3 C px 83 4.093204 3 C pz
53 3.688888 2 C py 130 3.664992 6 C px
22 3.554416 1 Cl s 166 -3.549587 7 Cl s
99 3.088166 4 H s 109 -3.096778 5 H s
Vector 57 Occ=0.000000D+00 E= 4.441102D-02
MO Center= -7.0D-01, 9.7D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 37.359943 3 C s 51 -21.135775 2 C s
129 -21.148416 6 C s 195 6.063188 9 H s
205 6.068101 10 H s 53 -5.518244 2 C py
99 -4.807419 4 H s 109 -4.761012 5 H s
22 4.679569 1 Cl s 166 4.649811 7 Cl s
Vector 58 Occ=0.000000D+00 E= 4.955517D-02
MO Center= 8.1D-02, -1.2D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 8.142817 2 C pz 22 8.096581 1 Cl s
166 -8.122110 7 Cl s 82 7.532349 3 C py
83 -5.728016 3 C pz 131 -5.732729 6 C py
81 5.254806 3 C px 132 4.439032 6 C pz
185 -4.208393 8 H s 215 4.218965 11 H s
Vector 59 Occ=0.000000D+00 E= 7.975144D-02
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.517901 3 C s 51 -22.399415 2 C s
129 -22.389546 6 C s 130 10.167752 6 C px
82 -8.499307 3 C py 53 -6.463807 2 C py
54 -6.364865 2 C pz 81 6.203737 3 C px
83 -5.464385 3 C pz 52 -4.960897 2 C px
Vector 60 Occ=0.000000D+00 E= 8.325707D-02
MO Center= -1.1D-01, 1.5D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.765229 1 Cl s 166 14.744346 7 Cl s
51 -8.946711 2 C s 129 -8.863126 6 C s
131 6.264002 6 C py 54 4.615415 2 C pz
25 4.526453 1 Cl pz 52 -4.273004 2 C px
168 3.026798 7 Cl py 195 -2.846782 9 H s
Vector 61 Occ=0.000000D+00 E= 9.238544D-02
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.080648 2 C s 129 -31.198459 6 C s
81 13.740251 3 C px 130 9.717965 6 C px
82 7.969634 3 C py 53 7.217925 2 C py
52 5.480747 2 C px 166 4.728254 7 Cl s
22 -4.685515 1 Cl s 54 3.750559 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.359666D-02
MO Center= 5.8D-02, -7.9D-02, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.550605 1 Cl s 166 -5.565289 7 Cl s
52 5.519921 2 C px 132 5.340236 6 C pz
185 -4.353644 8 H s 215 4.352200 11 H s
195 3.889141 9 H s 205 -3.881516 10 H s
51 3.505494 2 C s 129 -3.494531 6 C s
Vector 63 Occ=0.000000D+00 E= 1.096742D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 42.579301 3 C s 51 -37.176824 2 C s
129 -37.134979 6 C s 22 10.333274 1 Cl s
166 10.331834 7 Cl s 76 8.140243 3 C s
47 -4.135075 2 C s 125 -4.143403 6 C s
82 -3.262820 3 C py 185 3.181264 8 H s
Vector 64 Occ=0.000000D+00 E= 1.544944D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 51.660232 2 C s 129 -51.664612 6 C s
22 -18.230712 1 Cl s 166 18.220951 7 Cl s
81 9.129302 3 C px 131 7.110002 6 C py
52 7.000518 2 C px 130 5.537829 6 C px
53 5.098368 2 C py 25 -4.629429 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.710030D-01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.094587 3 C s 22 -11.953796 1 Cl s
166 -11.948427 7 Cl s 54 -4.876061 2 C pz
82 -4.518057 3 C py 98 -4.498341 4 H s
108 -4.494089 5 H s 131 -3.577679 6 C py
47 -3.384328 2 C s 125 -3.382487 6 C s
Vector 66 Occ=0.000000D+00 E= 2.038365D-01
MO Center= -8.1D-02, 1.1D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.531855 3 C s 51 6.876596 2 C s
129 6.867262 6 C s 80 -5.125617 3 C s
72 -2.893071 3 C s 82 2.374198 3 C py
98 -2.016238 4 H s 108 -2.014679 5 H s
81 -1.729859 3 C px 47 -1.700083 2 C s
Vector 67 Occ=0.000000D+00 E= 2.088281D-01
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.667419 3 C s 22 -3.577079 1 Cl s
166 -3.579557 7 Cl s 76 -2.726175 3 C s
82 -1.525674 3 C py 54 -1.457303 2 C pz
131 -1.201547 6 C py 81 1.119937 3 C px
130 1.103012 6 C px 25 -0.995149 1 Cl pz
Vector 68 Occ=0.000000D+00 E= 2.291606D-01
MO Center= -1.7D-01, 2.3D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.948373 6 C s 51 15.622833 2 C s
22 -7.174953 1 Cl s 166 -7.050545 7 Cl s
125 4.986959 6 C s 47 4.263412 2 C s
204 -3.706951 10 H s 194 -3.603620 9 H s
205 -2.761982 10 H s 25 -2.597393 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.292403D-01
MO Center= 3.2D-02, -3.3D-02, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.012334 2 C s 125 -5.427720 6 C s
51 3.630340 2 C s 150 2.923735 7 Cl s
6 -2.753967 1 Cl s 81 2.753135 3 C px
82 2.745215 3 C py 131 -2.056846 6 C py
52 -2.033476 2 C px 43 -1.850894 2 C s
Vector 70 Occ=0.000000D+00 E= 2.380562D-01
MO Center= -1.9D-01, 2.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.850230 3 C pz 82 -5.079002 3 C py
99 4.258002 4 H s 109 -4.270851 5 H s
54 -3.140758 2 C pz 129 2.796136 6 C s
51 -2.748962 2 C s 108 -2.647757 5 H s
98 2.626877 4 H s 131 2.235548 6 C py
Vector 71 Occ=0.000000D+00 E= 2.401575D-01
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.015209 2 C px 132 3.934421 6 C pz
195 3.715303 9 H s 205 -3.714983 10 H s
131 3.268735 6 C py 194 2.072635 9 H s
204 -2.070230 10 H s 185 -1.750399 8 H s
215 1.747712 11 H s 53 -1.595652 2 C py
Vector 72 Occ=0.000000D+00 E= 2.457992D-01
MO Center= -1.9D-02, 2.8D-02, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.966460 3 C s 22 -6.494692 1 Cl s
166 -6.508124 7 Cl s 51 4.884589 2 C s
129 4.844267 6 C s 76 4.540344 3 C s
131 -4.347987 6 C py 52 4.144474 2 C px
53 -3.210702 2 C py 132 -3.145672 6 C pz
Vector 73 Occ=0.000000D+00 E= 2.616947D-01
MO Center= -5.6D-02, 7.3D-02, 4.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.452054 6 C pz 53 -3.996284 2 C py
47 3.918591 2 C s 125 -3.915433 6 C s
185 -3.652693 8 H s 215 3.641731 11 H s
83 -3.492598 3 C pz 184 -2.656280 8 H s
214 2.645632 11 H s 52 2.326446 2 C px
Vector 74 Occ=0.000000D+00 E= 2.680065D-01
MO Center= 9.9D-02, -1.4D-01, -8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.365625 3 C s 51 -14.239538 2 C s
129 -14.227383 6 C s 76 -8.720331 3 C s
47 6.696950 2 C s 125 6.702252 6 C s
130 3.438303 6 C px 82 -2.534690 3 C py
52 -2.407886 2 C px 72 2.391139 3 C s
Vector 75 Occ=0.000000D+00 E= 2.823818D-01
MO Center= 1.0D-01, -1.4D-01, -9.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.780675 2 C s 129 -5.792204 6 C s
83 -5.346676 3 C pz 99 -4.468427 4 H s
109 4.469268 5 H s 82 3.555482 3 C py
185 -2.731194 8 H s 215 2.729763 11 H s
22 -2.431214 1 Cl s 166 2.439741 7 Cl s
Vector 76 Occ=0.000000D+00 E= 2.890885D-01
MO Center= 3.2D-02, -4.3D-02, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.005979 3 C s 129 -2.927131 6 C s
51 -2.874821 2 C s 76 -2.886195 3 C s
82 -1.562421 3 C py 6 -1.480615 1 Cl s
150 -1.477911 7 Cl s 22 -1.426435 1 Cl s
166 -1.408390 7 Cl s 20 -1.247304 1 Cl py
Vector 77 Occ=0.000000D+00 E= 3.015338D-01
MO Center= 9.6D-02, -1.3D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.808853 2 C s 129 -18.844755 6 C s
81 4.931753 3 C px 22 -4.533962 1 Cl s
166 4.536139 7 Cl s 82 3.744996 3 C py
130 2.810723 6 C px 52 2.355185 2 C px
47 2.293673 2 C s 125 -2.300058 6 C s
Vector 78 Occ=0.000000D+00 E= 3.073636D-01
MO Center= 4.6D-02, -6.4D-02, -4.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.693167 3 C s 51 -13.802433 2 C s
129 -13.740827 6 C s 47 -4.375232 2 C s
125 -4.365130 6 C s 130 3.093438 6 C px
76 -2.777812 3 C s 22 2.693306 1 Cl s
166 2.676127 7 Cl s 53 -2.479237 2 C py
Vector 79 Occ=0.000000D+00 E= 3.239550D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.330618 2 C s 129 -10.371578 6 C s
52 3.669995 2 C px 185 -3.259591 8 H s
215 3.263195 11 H s 81 2.745076 3 C px
205 -2.671246 10 H s 195 2.656168 9 H s
132 2.593007 6 C pz 130 2.083890 6 C px
Vector 80 Occ=0.000000D+00 E= 3.312570D-01
MO Center= -4.0D-02, 5.5D-02, 3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.990622 3 C s 22 8.324565 1 Cl s
166 8.330314 7 Cl s 131 4.203917 6 C py
52 -3.987975 2 C px 51 -3.380257 2 C s
129 -3.338199 6 C s 195 -2.857996 9 H s
205 -2.842488 10 H s 184 2.647258 8 H s
Vector 81 Occ=0.000000D+00 E= 3.396415D-01
MO Center= 3.3D-01, -4.5D-01, -2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.515844 2 C s 129 -4.513774 6 C s
22 -3.291443 1 Cl s 166 3.262260 7 Cl s
205 1.874887 10 H s 195 -1.864315 9 H s
50 -1.713252 2 C pz 164 1.657433 7 Cl py
52 -1.449094 2 C px 19 1.375598 1 Cl px
Vector 82 Occ=0.000000D+00 E= 3.449436D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -5.437272 3 C px 47 5.393724 2 C s
125 -5.402036 6 C s 51 -5.126810 2 C s
129 5.134772 6 C s 82 -5.012767 3 C py
99 3.082303 4 H s 109 -3.079031 5 H s
22 -2.988346 1 Cl s 166 2.990198 7 Cl s
Vector 83 Occ=0.000000D+00 E= 3.561070D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.581512 3 C s 51 -11.142195 2 C s
129 -11.094766 6 C s 22 3.190338 1 Cl s
166 3.184131 7 Cl s 47 3.144518 2 C s
125 3.135304 6 C s 130 2.471837 6 C px
52 -1.928048 2 C px 53 -1.558508 2 C py
Vector 84 Occ=0.000000D+00 E= 3.852804D-01
MO Center= -4.5D-02, 6.0D-02, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.105067 3 C s 129 -5.293525 6 C s
51 -5.237563 2 C s 22 -4.686334 1 Cl s
166 -4.660964 7 Cl s 125 -2.761673 6 C s
47 -2.707179 2 C s 54 -2.521932 2 C pz
130 2.413667 6 C px 195 2.399278 9 H s
Vector 85 Occ=0.000000D+00 E= 3.889653D-01
MO Center= -6.3D-01, 8.6D-01, 5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.969132 2 C s 125 -6.917897 6 C s
194 -4.056272 9 H s 204 4.048978 10 H s
132 -2.291797 6 C pz 43 -2.079073 2 C s
121 2.063824 6 C s 48 -1.990749 2 C px
51 1.946469 2 C s 129 -1.874325 6 C s
Vector 86 Occ=0.000000D+00 E= 3.932354D-01
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.342783 3 C s 47 -6.955031 2 C s
125 -6.983746 6 C s 22 4.528015 1 Cl s
166 4.539018 7 Cl s 129 -3.560521 6 C s
51 -3.541372 2 C s 52 -2.530770 2 C px
130 2.438447 6 C px 76 2.366107 3 C s
Vector 87 Occ=0.000000D+00 E= 4.045379D-01
MO Center= -1.0D+00, 1.4D+00, 9.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.430848 3 C s 80 4.108096 3 C s
99 2.866675 4 H s 109 2.867311 5 H s
82 -2.693774 3 C py 78 2.493590 3 C py
22 -2.433818 1 Cl s 166 -2.418837 7 Cl s
72 -2.004787 3 C s 81 1.957450 3 C px
Vector 88 Occ=0.000000D+00 E= 4.101983D-01
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.521805 2 C s 125 -4.536154 6 C s
22 -4.101756 1 Cl s 166 4.115012 7 Cl s
131 3.530391 6 C py 184 -2.826969 8 H s
214 2.823190 11 H s 54 -2.529611 2 C pz
52 2.476146 2 C px 98 2.175942 4 H s
Vector 89 Occ=0.000000D+00 E= 4.183900D-01
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.604947 1 Cl s 150 -4.593709 7 Cl s
129 3.740946 6 C s 51 -3.721879 2 C s
98 -3.367996 4 H s 108 3.373034 5 H s
82 2.702823 3 C py 79 -2.667485 3 C pz
83 -2.671874 3 C pz 22 -2.209259 1 Cl s
Vector 90 Occ=0.000000D+00 E= 4.273673D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.251786 1 Cl s 166 7.272564 7 Cl s
47 6.914232 2 C s 125 6.927991 6 C s
150 -4.119672 7 Cl s 6 -4.098665 1 Cl s
194 -3.401078 9 H s 204 -3.414868 10 H s
76 -2.637555 3 C s 131 2.391917 6 C py
Vector 91 Occ=0.000000D+00 E= 4.398955D-01
MO Center= 9.8D-03, -9.8D-03, -7.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.812721 3 C s 51 -19.891126 2 C s
129 -19.948484 6 C s 47 -6.004474 2 C s
125 -6.025185 6 C s 76 5.079686 3 C s
6 4.246743 1 Cl s 150 4.246868 7 Cl s
184 3.254023 8 H s 214 3.257764 11 H s
Vector 92 Occ=0.000000D+00 E= 4.645510D-01
MO Center= -2.3D-02, 3.0D-02, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.600556 2 C s 129 -8.636045 6 C s
6 -6.207775 1 Cl s 150 6.207296 7 Cl s
81 4.695434 3 C px 130 4.473911 6 C px
77 -3.500983 3 C px 22 3.344899 1 Cl s
166 -3.331991 7 Cl s 126 -3.125404 6 C px
Vector 93 Occ=0.000000D+00 E= 4.712661D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.473413 2 C s 129 -27.365169 6 C s
47 12.817097 2 C s 125 -12.757645 6 C s
22 -9.040943 1 Cl s 166 9.076931 7 Cl s
184 -5.537824 8 H s 214 5.542547 11 H s
82 5.109368 3 C py 81 3.910020 3 C px
Vector 94 Occ=0.000000D+00 E= 4.782571D-01
MO Center= -5.7D-01, 7.9D-01, 5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.335145 3 C s 76 18.584649 3 C s
129 -11.298736 6 C s 51 -11.127325 2 C s
98 -6.504706 4 H s 108 -6.466376 5 H s
125 -5.530179 6 C s 47 -5.443930 2 C s
72 -3.909968 3 C s 126 3.384753 6 C px
Vector 95 Occ=0.000000D+00 E= 5.128920D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -13.422308 2 C s 129 -13.414909 6 C s
22 12.246570 1 Cl s 166 12.239722 7 Cl s
80 -7.635156 3 C s 54 3.688837 2 C pz
131 3.653502 6 C py 184 3.605338 8 H s
214 3.598686 11 H s 98 3.141815 4 H s
Vector 96 Occ=0.000000D+00 E= 5.297607D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.439586 2 C s 129 -12.390374 6 C s
47 -9.558121 2 C s 125 9.546198 6 C s
77 -4.605316 3 C px 81 4.425158 3 C px
130 3.459155 6 C px 78 -3.439901 3 C py
126 -3.103623 6 C px 49 -2.710095 2 C py
Vector 97 Occ=0.000000D+00 E= 5.427549D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.320394 3 C s 129 4.158878 6 C s
51 4.055355 2 C s 125 -2.747038 6 C s
47 -2.700568 2 C s 126 2.580745 6 C px
98 -2.035709 4 H s 108 -2.027684 5 H s
6 -1.810179 1 Cl s 72 -1.792028 3 C s
Vector 98 Occ=0.000000D+00 E= 5.452207D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.721274 2 C s 129 -13.710487 6 C s
22 -6.377799 1 Cl s 166 6.366836 7 Cl s
83 3.523621 3 C pz 132 -3.120873 6 C pz
81 2.843445 3 C px 53 2.804431 2 C py
150 -2.643124 7 Cl s 6 2.629854 1 Cl s
Vector 99 Occ=0.000000D+00 E= 5.764785D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.691789 3 C s 51 -17.606495 2 C s
129 -17.596508 6 C s 76 -14.171299 3 C s
47 5.292821 2 C s 125 5.283931 6 C s
130 3.887464 6 C px 72 3.366695 3 C s
82 -3.365795 3 C py 53 -2.916926 2 C py
Vector 100 Occ=0.000000D+00 E= 5.999998D-01
MO Center= 8.3D-02, -1.1D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.484202 2 C s 129 -17.502786 6 C s
22 -5.303508 1 Cl s 166 5.296444 7 Cl s
47 -5.084113 2 C s 125 5.093493 6 C s
81 3.614745 3 C px 52 3.271204 2 C px
131 2.636806 6 C py 130 2.456264 6 C px
Vector 101 Occ=0.000000D+00 E= 6.162726D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.027071 2 C s 129 -6.041977 6 C s
22 -2.268061 1 Cl s 166 2.271741 7 Cl s
79 1.464587 3 C pz 194 -1.213657 9 H s
204 1.219053 10 H s 81 0.996500 3 C px
6 0.989308 1 Cl s 150 -0.991885 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.374364D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.611087 3 C s 47 -8.314959 2 C s
125 -8.310750 6 C s 80 -7.366020 3 C s
51 6.701301 2 C s 129 6.716311 6 C s
6 3.116236 1 Cl s 150 3.121058 7 Cl s
72 -2.799115 3 C s 22 -2.721325 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.702429D-01
MO Center= 6.7D-03, -1.0D-02, -7.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.743446 2 C s 129 -9.731212 6 C s
47 -8.718136 2 C s 125 8.716586 6 C s
6 6.077700 1 Cl s 150 -6.071687 7 Cl s
22 -3.432174 1 Cl s 166 3.420737 7 Cl s
77 -2.670629 3 C px 5 -2.259415 1 Cl s
Vector 104 Occ=0.000000D+00 E= 7.005283D-01
MO Center= 1.0D-01, -1.4D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.090352 3 C s 6 -7.035119 1 Cl s
150 -7.033951 7 Cl s 72 -4.035360 3 C s
22 3.262504 1 Cl s 166 3.259842 7 Cl s
51 -3.152477 2 C s 129 -3.148103 6 C s
80 -3.029367 3 C s 5 2.732371 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.880377D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.374628 2 C s 125 -5.358249 6 C s
6 -4.574365 1 Cl s 150 4.572041 7 Cl s
83 -2.994206 3 C pz 22 2.169369 1 Cl s
49 2.163407 2 C py 166 -2.169348 7 Cl s
51 -1.938580 2 C s 129 1.940069 6 C s
Vector 106 Occ=0.000000D+00 E= 7.936172D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.557845 2 C s 125 7.585583 6 C s
76 -6.662423 3 C s 150 -2.773012 7 Cl s
6 -2.754765 1 Cl s 51 -2.125655 2 C s
129 -2.122770 6 C s 78 1.987266 3 C py
22 1.641765 1 Cl s 166 1.648404 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.429896D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.333673 3 C s 47 -3.895431 2 C s
125 -3.866661 6 C s 51 3.345922 2 C s
129 3.360446 6 C s 80 -2.904213 3 C s
78 -2.672713 3 C py 6 2.553405 1 Cl s
48 -2.534060 2 C px 150 2.536966 7 Cl s
Vector 108 Occ=0.000000D+00 E= 8.600163D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.346574 2 C s 125 -5.358139 6 C s
51 3.856706 2 C s 129 -3.839235 6 C s
6 -3.423877 1 Cl s 150 3.436414 7 Cl s
132 1.694529 6 C pz 43 -1.655796 2 C s
121 1.655241 6 C s 144 1.614919 6 C dzz
Vector 109 Occ=0.000000D+00 E= 8.836564D-01
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.043864 6 C py 51 3.003547 2 C s
129 -2.992458 6 C s 48 2.902988 2 C px
47 2.834320 2 C s 125 -2.798465 6 C s
77 -2.319031 3 C px 193 2.283790 9 H s
203 -2.272971 10 H s 78 -2.105021 3 C py
Vector 110 Occ=0.000000D+00 E= 8.926564D-01
MO Center= -3.6D-01, 5.1D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.466375 3 C s 76 3.055785 3 C s
49 2.399879 2 C py 128 2.303828 6 C pz
72 -1.939361 3 C s 183 1.428983 8 H s
213 1.434892 11 H s 125 -1.332417 6 C s
47 -1.277772 2 C s 126 -1.185606 6 C px
Vector 111 Occ=0.000000D+00 E= 9.396626D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -4.341609 3 C s 125 4.156863 6 C s
47 4.115416 2 C s 150 -3.075844 7 Cl s
6 -3.031003 1 Cl s 80 2.941355 3 C s
51 -2.628741 2 C s 129 -2.544729 6 C s
128 1.818145 6 C pz 72 1.619459 3 C s
Vector 112 Occ=0.000000D+00 E= 9.431088D-01
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.357997 6 C s 51 3.296573 2 C s
82 2.274017 3 C py 47 2.237959 2 C s
48 2.159928 2 C px 79 -2.130207 3 C pz
81 2.140159 3 C px 125 -2.138299 6 C s
127 2.125185 6 C py 77 -1.985086 3 C px
Vector 113 Occ=0.000000D+00 E= 9.699231D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.586832 2 C s 129 -4.593182 6 C s
79 -4.176826 3 C pz 128 4.031734 6 C pz
78 3.105560 3 C py 50 2.987369 2 C pz
49 -2.494148 2 C py 22 -2.222031 1 Cl s
166 2.223249 7 Cl s 98 -1.503641 4 H s
Vector 114 Occ=0.000000D+00 E= 9.845383D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.838191 2 C s 129 4.820264 6 C s
80 -3.941060 3 C s 47 3.656494 2 C s
125 3.660411 6 C s 76 -2.975011 3 C s
127 -2.013249 6 C py 6 -1.741660 1 Cl s
150 -1.747377 7 Cl s 22 -1.632111 1 Cl s
Vector 115 Occ=0.000000D+00 E= 1.002220D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -3.695139 3 C pz 51 3.650964 2 C s
129 -3.664460 6 C s 78 2.278505 3 C py
127 -2.050406 6 C py 81 1.664399 3 C px
50 1.616374 2 C pz 97 -1.363922 4 H s
107 1.361038 5 H s 48 -1.318333 2 C px
Vector 116 Occ=0.000000D+00 E= 1.010871D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.751944 2 C s 125 5.735280 6 C s
76 -4.074979 3 C s 6 -3.302043 1 Cl s
150 -3.298481 7 Cl s 43 -1.970770 2 C s
121 -1.964979 6 C s 127 -1.860493 6 C py
144 -1.713828 6 C dzz 61 -1.630594 2 C dxx
Vector 117 Occ=0.000000D+00 E= 1.090100D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.913863 6 C s 47 5.559065 2 C s
51 -3.707337 2 C s 129 3.608018 6 C s
121 3.008794 6 C s 43 -2.970337 2 C s
64 -2.541025 2 C dyy 139 2.023559 6 C dxx
66 -1.841156 2 C dzz 144 1.817208 6 C dzz
Vector 118 Occ=0.000000D+00 E= 1.090527D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.466064 2 C s 125 5.044452 6 C s
80 -4.844461 3 C s 76 -4.286854 3 C s
126 -4.227765 6 C px 50 3.572166 2 C pz
72 -2.806809 3 C s 49 2.525575 2 C py
22 2.256541 1 Cl s 90 -2.262180 3 C dxx
Vector 119 Occ=0.000000D+00 E= 1.094548D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.940043 2 C s 125 -7.977592 6 C s
77 3.333445 3 C px 126 2.741625 6 C px
48 2.563306 2 C px 81 -2.265840 3 C px
184 -2.257097 8 H s 214 2.258369 11 H s
65 2.063038 2 C dyz 53 -1.958781 2 C py
Vector 120 Occ=0.000000D+00 E= 1.102025D+00
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.769484 3 C s 78 -2.877960 3 C py
80 2.488357 3 C s 72 -2.337327 3 C s
6 -2.290658 1 Cl s 150 -2.289969 7 Cl s
77 2.086766 3 C px 51 1.886738 2 C s
129 1.869744 6 C s 79 -1.855593 3 C pz
Vector 121 Occ=0.000000D+00 E= 1.122834D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.565296 3 C s 125 3.330612 6 C s
47 3.310434 2 C s 72 2.054649 3 C s
144 -2.036215 6 C dzz 51 1.910812 2 C s
129 1.902213 6 C s 95 1.868249 3 C dzz
22 -1.767443 1 Cl s 166 -1.770174 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.144089D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.725982 2 C s 129 -5.735892 6 C s
6 -3.609004 1 Cl s 150 3.615372 7 Cl s
50 -2.627273 2 C pz 126 -2.492795 6 C px
79 -2.073152 3 C pz 83 1.840865 3 C pz
127 1.667030 6 C py 77 -1.614695 3 C px
Vector 123 Occ=0.000000D+00 E= 1.213137D+00
MO Center= -5.0D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.404327 3 C px 51 3.162470 2 C s
129 -3.126647 6 C s 48 3.071178 2 C px
126 2.866869 6 C px 125 -2.287374 6 C s
47 2.244196 2 C s 63 1.884187 2 C dxz
78 1.786298 3 C py 90 1.682502 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.221478D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.448838 3 C s 47 5.244400 2 C s
125 5.220853 6 C s 129 -4.880990 6 C s
51 -4.837063 2 C s 43 -3.339518 2 C s
121 -3.346306 6 C s 61 -3.307943 2 C dxx
139 -3.045690 6 C dxx 94 2.779594 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.235230D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.342781 2 C s 125 -2.333199 6 C s
43 -1.993591 2 C s 121 1.985094 6 C s
77 -1.905132 3 C px 144 1.816303 6 C dzz
61 -1.669740 2 C dxx 126 1.652808 6 C px
64 -1.376905 2 C dyy 79 -1.377480 3 C pz
Vector 126 Occ=0.000000D+00 E= 1.271702D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.261639 3 C s 90 2.716607 3 C dxx
47 -2.503746 2 C s 125 -2.512469 6 C s
72 2.467953 3 C s 22 -2.395087 1 Cl s
166 -2.400689 7 Cl s 98 -2.119589 4 H s
108 -2.111674 5 H s 49 -1.900201 2 C py
Vector 127 Occ=0.000000D+00 E= 1.282480D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.320697 3 C s 129 -3.260746 6 C s
51 -3.178893 2 C s 47 -2.757752 2 C s
125 -2.675029 6 C s 72 2.425873 3 C s
61 2.150641 2 C dxx 140 2.107566 6 C dxy
193 -2.044686 9 H s 203 -2.043743 10 H s
Vector 128 Occ=0.000000D+00 E= 1.287522D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.717049 2 C s 125 -5.742639 6 C s
43 -3.100681 2 C s 121 3.115885 6 C s
98 -2.776744 4 H s 108 2.777876 5 H s
64 -2.221398 2 C dyy 79 -2.076361 3 C pz
142 2.062054 6 C dyy 139 2.051443 6 C dxx
Vector 129 Occ=0.000000D+00 E= 1.305614D+00
MO Center= -4.5D-01, 5.8D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.970831 3 C s 129 -12.590748 6 C s
51 -11.878214 2 C s 76 -4.905018 3 C s
121 -3.336349 6 C s 43 -3.185585 2 C s
125 2.777837 6 C s 142 -2.467072 6 C dyy
72 2.437135 3 C s 130 2.284245 6 C px
Vector 130 Occ=0.000000D+00 E= 1.307878D+00
MO Center= -3.2D-01, 4.8D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.007258 2 C s 129 -6.815333 6 C s
47 -5.955405 2 C s 125 5.701349 6 C s
49 -3.228995 2 C py 77 -2.978405 3 C px
183 -2.916534 8 H s 213 2.784132 11 H s
52 2.610997 2 C px 128 2.339915 6 C pz
Vector 131 Occ=0.000000D+00 E= 1.373243D+00
MO Center= -5.8D-01, 8.0D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.020622 3 C s 125 -10.534976 6 C s
47 -10.434333 2 C s 80 8.205750 3 C s
72 -6.178181 3 C s 95 -5.126120 3 C dzz
90 -4.808083 3 C dxx 93 -4.819140 3 C dyy
51 -3.854569 2 C s 129 -3.862542 6 C s
Vector 132 Occ=0.000000D+00 E= 1.375165D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.791756 2 C s 125 -9.675320 6 C s
51 6.934618 2 C s 129 -6.896371 6 C s
22 -3.113529 1 Cl s 166 3.118000 7 Cl s
97 2.997013 4 H s 107 -3.008084 5 H s
79 2.577441 3 C pz 142 2.586617 6 C dyy
Vector 133 Occ=0.000000D+00 E= 1.409981D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.553232 3 C s 80 3.212819 3 C s
93 -2.834127 3 C dyy 92 2.521801 3 C dxz
141 2.488360 6 C dxz 64 -2.405348 2 C dyy
108 -2.183602 5 H s 98 -2.169190 4 H s
90 -2.080286 3 C dxx 48 -2.018429 2 C px
Vector 134 Occ=0.000000D+00 E= 1.414653D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.806100 2 C s 129 -16.800937 6 C s
22 -3.903721 1 Cl s 166 3.887961 7 Cl s
81 3.672204 3 C px 184 -3.234878 8 H s
214 3.224329 11 H s 82 2.678689 3 C py
130 2.499568 6 C px 194 -2.360836 9 H s
Vector 135 Occ=0.000000D+00 E= 1.430856D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.730919 2 C s 125 -8.721985 6 C s
51 -5.108252 2 C s 129 5.081464 6 C s
61 -3.612482 2 C dxx 43 -3.341748 2 C s
121 3.330352 6 C s 144 3.075784 6 C dzz
77 2.904231 3 C px 142 2.677773 6 C dyy
Vector 136 Occ=0.000000D+00 E= 1.451061D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.506032 3 C s 80 -8.728807 3 C s
51 7.082856 2 C s 129 7.090816 6 C s
72 -3.668318 3 C s 95 -3.508817 3 C dzz
125 -3.290535 6 C s 47 -3.252364 2 C s
43 3.072796 2 C s 121 3.083756 6 C s
Vector 137 Occ=0.000000D+00 E= 1.494229D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.949694 3 C s 76 -9.754121 3 C s
47 7.437789 2 C s 125 7.437162 6 C s
72 6.403447 3 C s 93 4.217027 3 C dyy
95 3.928641 3 C dzz 78 3.855554 3 C py
97 -3.831343 4 H s 107 -3.820192 5 H s
Vector 138 Occ=0.000000D+00 E= 1.622645D+00
MO Center= 2.4D-01, -3.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.106406 1 Cl s 150 12.113576 7 Cl s
22 -7.407835 1 Cl s 166 -7.409840 7 Cl s
51 4.964279 2 C s 129 4.954472 6 C s
37 -3.767814 1 Cl dzz 179 -3.744499 7 Cl dyy
181 -3.704506 7 Cl dzz 32 -3.660558 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.644373D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.739842 1 Cl s 150 -11.736108 7 Cl s
22 -5.851713 1 Cl s 166 5.847858 7 Cl s
51 5.637367 2 C s 129 -5.640682 6 C s
47 -4.002940 2 C s 125 4.005767 6 C s
37 -3.643685 1 Cl dzz 179 3.600546 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.125686D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.840445 3 C s 162 -1.386825 7 Cl pz
17 -1.240647 1 Cl py 159 1.230397 7 Cl pz
14 1.105912 1 Cl py 22 -1.092851 1 Cl s
166 -1.092199 7 Cl s 165 0.899311 7 Cl pz
16 0.813774 1 Cl px 20 0.743384 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.131609D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537316 1 Cl py 14 -1.358850 1 Cl py
160 1.154607 7 Cl px 162 -1.012853 7 Cl pz
185 1.014526 8 H s 215 -1.012454 11 H s
20 -1.006974 1 Cl py 157 -1.006169 7 Cl px
51 -0.953075 2 C s 129 0.948999 6 C s
Vector 142 Occ=0.000000D+00 E= 2.157489D+00
MO Center= 2.6D-01, -3.5D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.049963 3 C s 76 -2.369979 3 C s
22 -2.353101 1 Cl s 166 -2.354269 7 Cl s
160 -1.405137 7 Cl px 157 1.223327 7 Cl px
54 -1.212961 2 C pz 72 1.076981 3 C s
82 -1.057017 3 C py 16 0.977076 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167614D+00
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.808810 2 C s 129 -1.810197 6 C s
16 -1.532880 1 Cl px 13 1.327340 1 Cl px
161 -1.200109 7 Cl py 158 1.035473 7 Cl py
19 1.012301 1 Cl px 185 -0.848523 8 H s
215 0.847272 11 H s 164 0.779092 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.184177D+00
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.335535 3 C s 129 -1.217206 6 C s
51 -1.208138 2 C s 22 -1.031911 1 Cl s
166 -1.030143 7 Cl s 172 0.840467 7 Cl dxz
16 0.779687 1 Cl px 195 0.722753 9 H s
205 0.723753 10 H s 161 -0.703263 7 Cl py
Vector 145 Occ=0.000000D+00 E= 2.210686D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.681009 2 C s 129 -2.674528 6 C s
82 1.271329 3 C py 83 -1.186729 3 C pz
99 -0.879301 4 H s 109 0.879390 5 H s
98 -0.861980 4 H s 108 0.862267 5 H s
79 -0.775074 3 C pz 27 0.753052 1 Cl dxy
Vector 146 Occ=0.000000D+00 E= 2.236063D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.492496 3 C s 76 3.649190 3 C s
47 -2.623301 2 C s 125 -2.619860 6 C s
51 -1.572366 2 C s 129 -1.571223 6 C s
72 -1.388153 3 C s 18 -1.291693 1 Cl pz
161 -1.257432 7 Cl py 90 -0.965787 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242937D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.020836 2 C s 125 -3.029854 6 C s
6 -1.148897 1 Cl s 150 1.148913 7 Cl s
43 -1.099022 2 C s 121 1.101288 6 C s
27 -0.956189 1 Cl dxy 172 0.849997 7 Cl dxz
61 -0.825183 2 C dxx 126 0.817522 6 C px
Vector 148 Occ=0.000000D+00 E= 2.251506D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.022491 3 C s 76 5.670605 3 C s
51 -3.030478 2 C s 129 -3.030085 6 C s
47 -2.913576 2 C s 125 -2.906309 6 C s
72 -1.447220 3 C s 27 1.235846 1 Cl dxy
126 1.023566 6 C px 33 -0.915837 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.288434D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.335811 2 C s 129 -2.340836 6 C s
22 -1.559356 1 Cl s 166 1.561099 7 Cl s
18 1.421938 1 Cl pz 131 1.215820 6 C py
15 -1.046978 1 Cl pz 54 -0.873905 2 C pz
52 0.865639 2 C px 127 -0.851135 6 C py
Vector 150 Occ=0.000000D+00 E= 2.311876D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.137035 2 C s 129 -3.131534 6 C s
82 1.392006 3 C py 83 -1.293990 3 C pz
99 -0.993306 4 H s 109 0.992918 5 H s
22 -0.851706 1 Cl s 166 0.847884 7 Cl s
171 0.821554 7 Cl dxy 183 0.796692 8 H s
Vector 151 Occ=0.000000D+00 E= 2.350655D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.200204 6 C pz 52 1.132868 2 C px
51 0.997430 2 C s 129 -1.000048 6 C s
30 -0.904452 1 Cl dyz 184 -0.879559 8 H s
214 0.878395 11 H s 36 0.828323 1 Cl dyz
185 -0.823436 8 H s 215 0.822196 11 H s
Vector 152 Occ=0.000000D+00 E= 2.379903D+00
MO Center= 1.4D-01, -2.0D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.575194 3 C s 80 4.396843 3 C s
51 -3.623294 2 C s 129 -3.626007 6 C s
72 -2.237252 3 C s 78 -1.624271 3 C py
95 -1.387994 3 C dzz 97 1.360821 4 H s
107 1.358743 5 H s 93 -1.321248 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.406237D+00
MO Center= 5.3D-02, -7.3D-02, -4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.550581 3 C s 76 -2.763286 3 C s
51 -2.740059 2 C s 129 -2.737130 6 C s
47 2.198599 2 C s 125 2.194924 6 C s
6 -1.435185 1 Cl s 150 -1.433697 7 Cl s
22 -1.106704 1 Cl s 166 -1.109297 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.520917D+00
MO Center= 8.1D-02, -1.1D-01, -7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.547544 1 Cl s 150 -4.542727 7 Cl s
47 -3.557759 2 C s 125 3.554651 6 C s
51 -2.392121 2 C s 129 2.385679 6 C s
50 1.701818 2 C pz 127 -1.544657 6 C py
35 -1.202191 1 Cl dyy 176 1.118192 7 Cl dxx
Vector 155 Occ=0.000000D+00 E= 2.534558D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.694463 1 Cl s 150 3.706350 7 Cl s
51 -3.516339 2 C s 129 -3.523523 6 C s
22 1.815713 1 Cl s 166 1.818063 7 Cl s
50 1.567854 2 C pz 183 -1.485068 8 H s
213 -1.480127 11 H s 128 -1.234295 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.561868D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.415174 3 C s 80 -3.329384 3 C s
6 -2.657899 1 Cl s 150 -2.644496 7 Cl s
193 2.541879 9 H s 203 2.549094 10 H s
51 2.027501 2 C s 129 2.020896 6 C s
72 -1.399761 3 C s 127 -1.354532 6 C py
Vector 157 Occ=0.000000D+00 E= 2.593955D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.424943 2 C s 125 -3.424404 6 C s
97 -1.898399 4 H s 107 1.902347 5 H s
213 1.856819 11 H s 183 -1.843272 8 H s
79 -1.786239 3 C pz 78 1.745185 3 C py
128 1.652660 6 C pz 150 1.291257 7 Cl s
Vector 158 Occ=0.000000D+00 E= 2.624973D+00
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.417559 3 C s 51 -6.501242 2 C s
129 -6.505656 6 C s 76 -4.313193 3 C s
47 3.316979 2 C s 125 3.318558 6 C s
183 -2.824468 8 H s 213 -2.821855 11 H s
97 2.210257 4 H s 107 2.207778 5 H s
Vector 159 Occ=0.000000D+00 E= 2.684795D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.077607 2 C s 129 -4.071283 6 C s
193 3.168030 9 H s 203 -3.163011 10 H s
48 1.806107 2 C px 97 -1.377950 4 H s
107 1.372268 5 H s 127 1.309715 6 C py
83 1.189302 3 C pz 43 -1.157375 2 C s
Vector 160 Occ=0.000000D+00 E= 2.760204D+00
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.085339 5 H s 97 2.054958 4 H s
80 1.998746 3 C s 76 -1.784281 3 C s
203 1.228069 10 H s 193 1.215978 9 H s
78 -1.134696 3 C py 51 0.872578 2 C s
129 0.865161 6 C s 77 0.832511 3 C px
Vector 161 Occ=0.000000D+00 E= 2.770067D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.215499 4 H s 107 -2.196996 5 H s
79 2.134128 3 C pz 6 1.819350 1 Cl s
150 -1.821759 7 Cl s 193 1.414486 9 H s
203 -1.402928 10 H s 78 -1.145777 3 C py
129 1.139847 6 C s 51 -1.125950 2 C s
Vector 162 Occ=0.000000D+00 E= 2.853502D+00
MO Center= -3.9D-01, 5.4D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.793528 2 C s 129 -2.777383 6 C s
183 -2.731625 8 H s 213 2.731135 11 H s
48 2.261195 2 C px 97 2.169904 4 H s
107 -2.166569 5 H s 47 2.070842 2 C s
125 -2.074401 6 C s 193 1.918601 9 H s
Vector 163 Occ=0.000000D+00 E= 2.933651D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.458513 3 C s 193 -2.311905 9 H s
203 -2.318072 10 H s 47 1.831075 2 C s
125 1.830541 6 C s 97 -1.185807 4 H s
107 -1.182080 5 H s 22 -0.882540 1 Cl s
166 -0.883805 7 Cl s 128 0.723083 6 C pz
Vector 164 Occ=0.000000D+00 E= 3.061128D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.904676 4 H s 107 -1.908241 5 H s
193 -1.762318 9 H s 203 1.761243 10 H s
79 1.738149 3 C pz 128 -1.530356 6 C pz
183 1.217260 8 H s 213 -1.216360 11 H s
132 1.176021 6 C pz 83 -1.148107 3 C pz
Vector 165 Occ=0.000000D+00 E= 3.091044D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.141778 8 H s 213 2.142629 11 H s
47 -1.587068 2 C s 125 -1.592786 6 C s
80 1.491445 3 C s 97 1.363060 4 H s
107 1.359910 5 H s 128 1.099536 6 C pz
141 0.944981 6 C dxz 64 -0.907457 2 C dyy
Vector 166 Occ=0.000000D+00 E= 3.132829D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.083553 3 C s 76 2.969663 3 C s
51 -2.600485 2 C s 129 -2.596966 6 C s
47 -2.485454 2 C s 125 -2.493907 6 C s
183 -1.434328 8 H s 213 -1.423213 11 H s
6 1.156274 1 Cl s 150 1.155180 7 Cl s
Vector 167 Occ=0.000000D+00 E= 3.152083D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.982355 2 C s 125 -1.977476 6 C s
50 1.529003 2 C pz 77 1.370388 3 C px
126 1.249933 6 C px 81 -0.934574 3 C px
78 0.925443 3 C py 82 -0.916164 3 C py
128 0.877465 6 C pz 213 0.858924 11 H s
Vector 168 Occ=0.000000D+00 E= 3.172772D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.149694 8 H s 213 -2.141996 11 H s
126 1.959934 6 C px 49 1.895969 2 C py
77 1.789022 3 C px 122 1.272360 6 C px
79 1.258916 3 C pz 142 1.165305 6 C dyy
47 1.135476 2 C s 125 -1.132490 6 C s
Vector 169 Occ=0.000000D+00 E= 3.199830D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.111168 3 C s 51 -1.746138 2 C s
129 -1.753392 6 C s 50 -1.626224 2 C pz
46 -1.446835 2 C pz 126 1.439565 6 C px
78 -1.356376 3 C py 18 -1.201994 1 Cl pz
43 -1.146389 2 C s 121 -1.137377 6 C s
Vector 170 Occ=0.000000D+00 E= 3.247246D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.066136 2 C s 125 -4.073897 6 C s
193 2.896740 9 H s 203 -2.894107 10 H s
43 -2.551209 2 C s 121 2.556528 6 C s
61 -2.172906 2 C dxx 123 1.872570 6 C py
143 1.831595 6 C dyz 144 1.813823 6 C dzz
Vector 171 Occ=0.000000D+00 E= 3.274597D+00
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.681757 3 C s 80 -2.955088 3 C s
129 2.436537 6 C s 47 -2.421913 2 C s
125 -2.427891 6 C s 51 2.405740 2 C s
78 -1.384313 3 C py 72 -1.163988 3 C s
62 -1.156096 2 C dxy 124 -1.153303 6 C pz
Vector 172 Occ=0.000000D+00 E= 3.300515D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.889393 3 C py 79 -1.604122 3 C pz
47 1.590580 2 C s 125 -1.570676 6 C s
97 -1.318438 4 H s 107 1.316841 5 H s
141 -1.304679 6 C dxz 77 1.172127 3 C px
63 1.083752 2 C dxz 75 -1.076921 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.314082D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.860452 3 C s 51 -2.502179 2 C s
129 -2.486182 6 C s 94 -1.187369 3 C dyz
48 0.877071 2 C px 62 0.857498 2 C dxy
141 -0.822574 6 C dxz 126 -0.722267 6 C px
135 0.720876 6 C dxz 82 -0.639229 3 C py
Vector 174 Occ=0.000000D+00 E= 3.335861D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.251879 2 C s 129 -3.257456 6 C s
47 -2.036512 2 C s 125 2.017496 6 C s
77 -1.696127 3 C px 81 1.339263 3 C px
141 -1.238568 6 C dxz 126 -1.165315 6 C px
49 -1.023178 2 C py 79 -0.991876 3 C pz
Vector 175 Occ=0.000000D+00 E= 3.385019D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.246085 2 C s 129 -4.238410 6 C s
193 2.097230 9 H s 203 -2.098046 10 H s
77 -1.970644 3 C px 79 -1.965223 3 C pz
128 1.796674 6 C pz 124 1.767712 6 C pz
49 -1.742576 2 C py 213 1.710512 11 H s
Vector 176 Occ=0.000000D+00 E= 3.401653D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.742773 3 C s 72 -2.027578 3 C s
183 1.845664 8 H s 213 1.825152 11 H s
97 1.612722 4 H s 107 1.596675 5 H s
95 -1.576318 3 C dzz 128 1.287646 6 C pz
78 -1.267956 3 C py 94 1.240211 3 C dyz
Vector 177 Occ=0.000000D+00 E= 3.443827D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.416352 3 C s 72 2.538695 3 C s
126 2.496784 6 C px 97 -2.284157 4 H s
107 -2.272153 5 H s 125 -1.830637 6 C s
47 -1.806160 2 C s 49 -1.794081 2 C py
65 -1.508350 2 C dyz 129 1.514406 6 C s
Vector 178 Occ=0.000000D+00 E= 3.452017D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.710845 3 C px 47 2.646919 2 C s
125 -2.624777 6 C s 183 -2.459157 8 H s
213 2.464649 11 H s 78 1.760559 3 C py
90 1.526104 3 C dxx 121 -1.503051 6 C s
43 1.492705 2 C s 94 -1.441103 3 C dyz
Vector 179 Occ=0.000000D+00 E= 3.474932D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.780395 3 C dxy 80 2.089198 3 C s
76 1.700214 3 C s 125 -1.601107 6 C s
47 -1.532361 2 C s 85 -1.521804 3 C dxy
140 1.390855 6 C dxy 65 -1.192972 2 C dyz
50 -0.987226 2 C pz 126 0.964669 6 C px
Vector 180 Occ=0.000000D+00 E= 3.483105D+00
MO Center= -2.8D-01, 3.7D-01, 2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.917259 2 C s 129 -3.922899 6 C s
47 -1.332065 2 C s 125 1.266792 6 C s
140 1.241402 6 C dxy 66 0.986000 2 C dzz
143 0.985961 6 C dyz 203 -0.960651 10 H s
193 0.940280 9 H s 141 0.908462 6 C dxz
Vector 181 Occ=0.000000D+00 E= 3.505736D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.207499 3 C dxz 93 -1.653930 3 C dyy
97 1.586669 4 H s 107 1.588666 5 H s
72 -1.514206 3 C s 141 1.485588 6 C dxz
86 -1.415660 3 C dxz 64 -1.188606 2 C dyy
76 1.174989 3 C s 193 1.010991 9 H s
Vector 182 Occ=0.000000D+00 E= 3.568540D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.075454 10 H s 193 3.048980 9 H s
76 2.551387 3 C s 143 -2.376602 6 C dyz
80 2.093362 3 C s 95 -2.010117 3 C dzz
61 -1.953545 2 C dxx 94 1.940508 3 C dyz
72 -1.752112 3 C s 44 1.659139 2 C px
Vector 183 Occ=0.000000D+00 E= 3.570484D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.826813 4 H s 107 -3.798304 5 H s
75 2.580381 3 C pz 92 -2.205086 3 C dxz
79 2.072263 3 C pz 125 2.039108 6 C s
47 -2.027322 2 C s 93 -1.953416 3 C dyy
95 1.911649 3 C dzz 94 1.780350 3 C dyz
Vector 184 Occ=0.000000D+00 E= 3.688100D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.614992 3 C s 51 -5.032312 2 C s
129 -5.026665 6 C s 76 -1.370724 3 C s
98 -1.348552 4 H s 108 -1.339084 5 H s
74 1.293312 3 C py 122 -1.256294 6 C px
78 1.249764 3 C py 91 -1.232770 3 C dxy
Vector 185 Occ=0.000000D+00 E= 3.759712D+00
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.707060 3 C s 129 -1.721996 6 C s
51 -1.712136 2 C s 217 0.569939 11 H py
63 0.548386 2 C dxz 76 0.511426 3 C s
198 -0.506716 9 H pz 65 -0.500989 2 C dyz
57 -0.496940 2 C dxz 201 0.488365 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.777682D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.576584 2 C s 129 -1.578658 6 C s
47 1.476364 2 C s 125 -1.476884 6 C s
128 1.418859 6 C pz 79 -1.266170 3 C pz
48 1.238259 2 C px 184 -0.834552 8 H s
214 0.835358 11 H s 49 -0.773183 2 C py
Vector 187 Occ=0.000000D+00 E= 3.796874D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.920829 2 C s 125 -0.921792 6 C s
49 0.655000 2 C py 141 -0.655074 6 C dxz
183 0.643332 8 H s 213 -0.639174 11 H s
52 -0.565793 2 C px 51 -0.527366 2 C s
129 0.526048 6 C s 62 0.516905 2 C dxy
Vector 188 Occ=0.000000D+00 E= 3.820155D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.415872 3 C s 51 -1.194188 2 C s
129 -1.166399 6 C s 97 -1.087476 4 H s
107 -1.080642 5 H s 72 0.914194 3 C s
78 0.911446 3 C py 95 0.856961 3 C dzz
98 -0.776519 4 H s 108 -0.768003 5 H s
Vector 189 Occ=0.000000D+00 E= 3.834136D+00
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.304262 6 C s 51 2.286749 2 C s
83 1.009954 3 C pz 193 -0.947904 9 H s
203 0.949166 10 H s 183 -0.812620 8 H s
213 0.809456 11 H s 79 0.800963 3 C pz
61 0.789108 2 C dxx 78 -0.777595 3 C py
Vector 190 Occ=0.000000D+00 E= 3.868357D+00
MO Center= -6.4D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.783281 3 C s 6 -0.613322 1 Cl s
150 -0.614254 7 Cl s 128 0.595715 6 C pz
110 0.563174 5 H px 100 -0.551479 4 H px
47 0.544093 2 C s 113 -0.541241 5 H px
125 0.534114 6 C s 86 -0.502661 3 C dxz
Vector 191 Occ=0.000000D+00 E= 3.941973D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.040374 2 C s 129 -4.042003 6 C s
125 1.495476 6 C s 47 -1.485388 2 C s
48 -1.262838 2 C px 81 1.199714 3 C px
126 -1.199045 6 C px 79 -1.192177 3 C pz
82 1.186436 3 C py 22 -0.908273 1 Cl s
Vector 192 Occ=0.000000D+00 E= 3.950290D+00
MO Center= -2.8D-01, 4.1D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.462668 3 C s 50 -1.247887 2 C pz
127 -0.959342 6 C py 128 0.725731 6 C pz
72 -0.693591 3 C s 149 0.692105 7 Cl s
5 0.686876 1 Cl s 150 -0.671034 7 Cl s
6 -0.659748 1 Cl s 220 0.623658 11 H py
Vector 193 Occ=0.000000D+00 E= 3.961454D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.444551 6 C py 50 -1.339130 2 C pz
6 -1.294982 1 Cl s 150 1.291654 7 Cl s
47 1.153840 2 C s 125 -1.158077 6 C s
48 0.756461 2 C px 5 0.693727 1 Cl s
149 -0.690888 7 Cl s 220 -0.671263 11 H py
Vector 194 Occ=0.000000D+00 E= 4.007808D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.008298 3 C s 47 -2.004028 2 C s
125 -1.998623 6 C s 72 -1.108441 3 C s
78 -1.057880 3 C py 126 1.038671 6 C px
80 -0.955002 3 C s 90 -0.899425 3 C dxx
48 -0.849710 2 C px 93 -0.825029 3 C dyy
Vector 195 Occ=0.000000D+00 E= 4.071259D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.035663 2 C s 129 -5.039933 6 C s
22 -1.813708 1 Cl s 47 1.821721 2 C s
125 -1.819347 6 C s 166 1.815535 7 Cl s
122 -1.271389 6 C px 184 -1.064565 8 H s
214 1.064583 11 H s 203 0.990805 10 H s
Vector 196 Occ=0.000000D+00 E= 4.098822D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.205581 3 C s 76 3.993036 3 C s
78 -1.504624 3 C py 6 -1.329240 1 Cl s
72 -1.320048 3 C s 150 -1.325263 7 Cl s
77 1.095451 3 C px 79 -0.971559 3 C pz
95 -0.932628 3 C dzz 51 -0.891795 2 C s
Vector 197 Occ=0.000000D+00 E= 4.119170D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.648045 3 C px 150 -0.966343 7 Cl s
6 0.960059 1 Cl s 73 -0.876228 3 C px
103 -0.859585 4 H px 113 -0.809229 5 H px
79 0.788650 3 C pz 47 0.779481 2 C s
125 -0.781173 6 C s 22 -0.735701 1 Cl s
Vector 198 Occ=0.000000D+00 E= 4.325392D+00
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.443687 1 Cl s 150 5.443693 7 Cl s
51 3.990969 2 C s 129 3.985470 6 C s
22 -3.938813 1 Cl s 166 -3.938057 7 Cl s
5 2.684127 1 Cl s 149 2.683750 7 Cl s
37 -2.097702 1 Cl dzz 179 -2.061940 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.401681D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.652210 1 Cl s 150 -8.664438 7 Cl s
5 4.669230 1 Cl s 149 -4.675216 7 Cl s
32 -3.221835 1 Cl dxx 35 -3.208009 1 Cl dyy
176 3.221957 7 Cl dxx 181 3.182142 7 Cl dzz
179 3.160125 7 Cl dyy 37 -3.121557 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.410963D+00
MO Center= -5.0D-03, 4.9D-03, 6.7D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.848789 1 Cl s 150 6.833880 7 Cl s
5 3.617488 1 Cl s 149 3.609364 7 Cl s
32 -2.559539 1 Cl dxx 35 -2.569896 1 Cl dyy
176 -2.559877 7 Cl dxx 181 -2.504510 7 Cl dzz
179 -2.469085 7 Cl dyy 37 -2.420704 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.618451D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.495698 2 C s 129 -5.499667 6 C s
22 -1.855781 1 Cl s 166 1.857703 7 Cl s
73 1.257893 3 C px 184 -0.982829 8 H s
214 0.985606 11 H s 122 0.964197 6 C px
77 0.849985 3 C px 194 -0.842896 9 H s
Vector 202 Occ=0.000000D+00 E= 4.725146D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.359013 3 C s 51 -4.069475 2 C s
129 -4.055405 6 C s 76 -1.692820 3 C s
72 1.434564 3 C s 90 1.140316 3 C dxx
47 1.114778 2 C s 125 1.117094 6 C s
93 1.006414 3 C dyy 95 0.971363 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.867654D+00
MO Center= -2.2D-01, 3.3D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.910666 8 H s 213 0.910703 11 H s
124 0.894232 6 C pz 52 -0.742568 2 C px
184 0.717411 8 H s 214 -0.719536 11 H s
45 -0.686711 2 C py 135 0.660517 6 C dxz
44 0.637809 2 C px 107 -0.639506 5 H s
Vector 204 Occ=0.000000D+00 E= 4.899163D+00
MO Center= -2.8D-01, 3.7D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.758212 3 C s 193 -0.983648 9 H s
203 -0.982506 10 H s 44 -0.920281 2 C px
124 0.919755 6 C pz 92 -0.864395 3 C dxz
166 -0.783178 7 Cl s 22 -0.772787 1 Cl s
76 -0.754047 3 C s 196 -0.686368 9 H px
Vector 205 Occ=0.000000D+00 E= 4.906411D+00
MO Center= -8.5D-01, 1.2D+00, 7.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.351345 6 C s 51 2.323572 2 C s
75 1.148345 3 C pz 82 1.136585 3 C py
98 -1.032366 4 H s 108 1.017855 5 H s
83 -0.965003 3 C pz 107 -0.939901 5 H s
97 0.928671 4 H s 112 0.846200 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.590507D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.318743 2 C s 125 -6.332217 6 C s
43 4.254643 2 C s 121 -4.267471 6 C s
136 2.272218 6 C dyy 138 2.278628 6 C dzz
55 -2.256499 2 C dxx 58 -2.265625 2 C dyy
60 -2.267726 2 C dzz 133 2.258309 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.618726D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.266539 2 C s 125 5.246038 6 C s
43 4.455849 2 C s 121 4.442994 6 C s
55 -2.250240 2 C dxx 58 -2.246748 2 C dyy
60 -2.241919 2 C dzz 133 -2.244175 6 C dxx
136 -2.238428 6 C dyy 138 -2.235281 6 C dzz
Vector 208 Occ=0.000000D+00 E= 8.663036D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.121707 3 C s 72 5.881952 3 C s
89 -3.161131 3 C dzz 84 -3.143600 3 C dxx
87 -3.158821 3 C dyy 95 -2.908434 3 C dzz
93 -2.862853 3 C dyy 90 -2.755837 3 C dxx
47 -2.308916 2 C s 125 -2.317558 6 C s
Vector 209 Occ=0.000000D+00 E= 1.416194D+01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.764608 1 Cl s 150 3.767994 7 Cl s
5 3.407208 1 Cl s 149 3.410143 7 Cl s
3 -2.221634 1 Cl s 147 -2.223556 7 Cl s
26 -1.852314 1 Cl dxx 29 -1.850605 1 Cl dyy
31 -1.858926 1 Cl dzz 170 -1.855257 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417343D+01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.738039 1 Cl s 150 -3.734933 7 Cl s
5 3.467506 1 Cl s 149 -3.464523 7 Cl s
3 -2.223687 1 Cl s 147 2.221765 7 Cl s
26 -1.862923 1 Cl dxx 29 -1.865137 1 Cl dyy
31 -1.867836 1 Cl dzz 170 1.862363 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580638D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.156895 7 Cl pz 153 2.139503 7 Cl pz
11 2.094529 1 Cl py 8 2.077600 1 Cl py
159 -1.535679 7 Cl pz 14 -1.490976 1 Cl py
10 -1.213207 1 Cl px 7 -1.203441 1 Cl px
154 -0.869964 7 Cl px 13 0.863697 1 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586647D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.388839 1 Cl py 8 2.370719 1 Cl py
156 -1.880754 7 Cl pz 153 -1.866560 7 Cl pz
14 -1.706837 1 Cl py 154 1.509473 7 Cl px
151 1.497960 7 Cl px 159 1.344323 7 Cl pz
157 -1.078061 7 Cl px 17 0.937660 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.596329D+01
MO Center= 2.8D-01, -3.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.383676 1 Cl px 7 2.367713 1 Cl px
13 -1.716322 1 Cl px 154 1.603647 7 Cl px
151 1.592792 7 Cl px 155 1.588003 7 Cl py
152 1.577470 7 Cl py 157 -1.153844 7 Cl px
158 -1.144483 7 Cl py 16 0.969264 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.597064D+01
MO Center= 2.9D-01, -3.9D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.200252 3 C s 154 -2.101679 7 Cl px
151 -2.087546 7 Cl px 10 2.046808 1 Cl px
7 2.033118 1 Cl px 157 1.511755 7 Cl px
13 -1.472956 1 Cl px 11 1.258321 1 Cl py
8 1.249839 1 Cl py 155 -1.200901 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.690614D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.452866 1 Cl pz 12 2.447489 1 Cl pz
152 2.057597 7 Cl py 155 2.053014 7 Cl py
15 -1.908395 1 Cl pz 158 -1.601873 7 Cl py
18 1.401668 1 Cl pz 161 1.181017 7 Cl py
80 -1.134197 3 C s 153 -1.104273 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.718651D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.525606 1 Cl pz 12 2.514475 1 Cl pz
15 -1.992993 1 Cl pz 152 -1.890230 7 Cl py
155 -1.881623 7 Cl py 47 -1.728434 2 C s
125 1.729870 6 C s 18 1.516390 1 Cl pz
158 1.495142 7 Cl py 153 1.293286 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.470440D+01
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.347460 3 C s 47 4.401357 2 C s
125 4.410847 6 C s 72 3.545810 3 C s
43 3.394441 2 C s 121 3.400245 6 C s
68 -2.657737 3 C s 39 -2.561758 2 C s
117 -2.566497 6 C s 90 -1.731626 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498444D+01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.519860 2 C s 125 -7.510287 6 C s
43 3.599423 2 C s 121 -3.592734 6 C s
39 -3.195704 2 C s 117 3.190647 6 C s
142 2.377768 6 C dyy 61 -2.359018 2 C dxx
66 -2.264234 2 C dzz 139 2.170662 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.537464D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.761739 3 C s 47 -5.356737 2 C s
125 -5.362284 6 C s 72 3.794517 3 C s
68 -3.674637 3 C s 95 -2.801383 3 C dzz
93 -2.751242 3 C dyy 90 -2.650026 3 C dxx
87 -2.249490 3 C dyy 89 -2.253777 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211377D+02
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.398709 1 Cl s 146 1.399979 7 Cl s
3 -1.247933 1 Cl s 147 -1.249066 7 Cl s
1 -1.099242 1 Cl s 145 -1.100239 7 Cl s
6 0.847479 1 Cl s 150 0.848275 7 Cl s
5 0.761908 1 Cl s 149 0.762597 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.400053 1 Cl s 146 -1.398783 7 Cl s
3 -1.249433 1 Cl s 147 1.248300 7 Cl s
1 -1.100254 1 Cl s 145 1.099257 7 Cl s
6 0.837785 1 Cl s 150 -0.837048 7 Cl s
5 0.775842 1 Cl s 149 -0.775143 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.895 0.893 0.895
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.893 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.994 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 29 26 27 30
overlap 0.989 0.991 0.980 0.982 0.982 0.970 0.913 0.927 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 1.000 1.000 0.999 0.999 1.000 0.991 0.990 0.999 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 49 50
overlap 0.999 0.998 0.922 0.922 0.992 0.936 0.990 0.935 0.994 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.996 0.999 0.987 0.997 0.986 0.997 0.999 0.997 0.979 0.978
alpha 61 62 63 64 65 66 67 68 69 70
beta 62 61 63 64 65 67 66 69 68 71
overlap 0.783 0.784 0.998 0.999 0.989 0.731 0.733 0.975 0.994 0.959
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.954 0.992 0.975 0.988 0.980 0.984 0.978 0.989 0.982 0.995
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.918 0.926 0.998 0.995 0.998 0.996 0.998 0.998 0.998 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.998 0.999 0.999 0.999 0.999 0.998 0.998 0.997 0.997 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 0.999 1.000 1.000 1.000 1.000 1.000 0.999
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.999 1.000 0.999 1.000 1.000 1.000 0.999 0.998 0.999 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 1.000 0.990 0.990
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 0.997
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.974 0.994 0.973 0.992 0.997 0.996 0.982 0.984 0.996 0.997
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.996 0.988 0.988 1.000 1.000 1.000 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.997 0.999 0.999 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = 0.05776149 y = -0.07913889 z = -0.05093628
moments of inertia (a.u.)
------------------
939.847226044004 73.952482866001 -493.398637991189
73.952482866001 1311.452365036216 25.109756400573
-493.398637991189 25.109756400573 675.194578528803
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.361070 -0.342228 -0.018842 -0.000000
1 0 1 0 0.494620 0.468878 0.025742 -0.000000
1 0 0 1 0.318440 0.302022 0.016418 -0.000000
2 2 0 0 -24.001339 -154.514239 -148.175562 278.688463
2 1 1 0 0.323153 16.718309 15.738422 -32.133578
2 1 0 1 2.585016 -120.937322 -115.463886 238.986225
2 0 2 0 -26.895277 -60.693372 -58.201886 91.999981
2 0 1 1 0.619246 3.307955 2.740836 -5.429546
2 0 0 2 -24.760957 -213.030891 -203.097620 391.367555
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 15.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.655990 -0.252265 -3.686492 0.003070 0.002449 -0.005353
2 C -2.496276 -0.399569 -0.434368 -0.003231 -0.021008 -0.005171
3 C -1.238474 1.696855 1.092002 -0.003555 0.005213 0.003099
4 H -1.792712 3.533952 0.307709 -0.003133 0.001561 -0.000131
5 H -1.987221 1.644831 3.025267 0.000200 0.002300 0.002877
6 C 1.639201 1.573720 1.190815 0.019502 -0.001426 -0.009037
7 Cl 2.718083 -1.202873 2.749726 -0.000640 -0.005802 0.003226
8 H -2.010578 -2.279204 0.269461 -0.002278 0.005345 0.002127
9 H -4.553205 -0.199957 -0.333324 0.001057 0.006046 0.004266
10 H 2.371961 3.187565 2.256753 -0.007152 0.002019 0.000918
11 H 2.489464 1.624119 -0.691541 -0.003840 0.003302 0.003179
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 15.47 |
----------------------------------------
| WALL | 0.03 | 19.28 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1037.57280904 0.0D+00 0.00800 0.00284 0.00000 0.00000 235.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77918 0.00605
2 Stretch 2 3 1.52518 0.00800
3 Stretch 2 8 1.09276 -0.00468
4 Stretch 2 9 1.09490 -0.00026
5 Stretch 3 4 1.09697 0.00227
6 Stretch 3 5 1.09743 0.00255
7 Stretch 3 6 1.52509 0.00788
8 Stretch 6 7 1.77914 0.00608
9 Stretch 6 10 1.09447 -0.00049
10 Stretch 6 11 1.09333 -0.00440
11 Bend 1 2 3 111.79720 -0.00195
12 Bend 1 2 8 108.10600 0.00228
13 Bend 1 2 9 106.94597 0.00326
14 Bend 2 3 4 109.12112 -0.00079
15 Bend 2 3 5 108.53492 0.00025
16 Bend 2 3 6 115.01363 0.00125
17 Bend 3 2 8 112.26756 -0.00021
18 Bend 3 2 9 109.74373 -0.00525
19 Bend 3 6 7 111.81414 -0.00196
20 Bend 3 6 10 109.76056 -0.00526
21 Bend 3 6 11 112.24909 -0.00017
22 Bend 4 3 5 106.16453 -0.00029
23 Bend 4 3 6 108.52980 0.00025
24 Bend 5 3 6 109.11506 -0.00079
25 Bend 7 6 10 106.96277 0.00326
26 Bend 7 6 11 108.09084 0.00228
27 Bend 8 2 9 107.75770 0.00228
28 Bend 10 6 11 107.74088 0.00226
29 Torsion 1 2 3 4 58.40624 0.00013
30 Torsion 1 2 3 5 173.68420 -0.00050
31 Torsion 1 2 3 6 -63.79770 -0.00048
32 Torsion 2 3 6 7 -63.74034 -0.00048
33 Torsion 2 3 6 10 177.72397 0.00011
34 Torsion 2 3 6 11 57.93620 0.00093
35 Torsion 4 3 2 8 -179.89649 0.00152
36 Torsion 4 3 2 9 -60.08697 0.00070
37 Torsion 4 3 6 7 173.73760 -0.00051
38 Torsion 4 3 6 10 55.20191 0.00008
39 Torsion 4 3 6 11 -64.58587 0.00090
40 Torsion 5 3 2 8 -64.61854 0.00089
41 Torsion 5 3 2 9 55.19099 0.00007
42 Torsion 5 3 6 7 58.46565 0.00012
43 Torsion 5 3 6 10 -60.07004 0.00071
44 Torsion 5 3 6 11 -179.85782 0.00153
45 Torsion 6 3 2 8 57.89956 0.00092
46 Torsion 6 3 2 9 177.70908 0.00010
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 15.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 227.2
Time prior to 1st pass: 227.2
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5740760792 -1.31D+03 4.25D-04 1.10D-03 238.1
4.68D-04 1.06D-03
d= 0,ls=0.0,diis 2 -1037.5747815566 -7.05D-04 9.57D-05 4.90D-05 248.9
7.42D-05 4.53D-05
d= 0,ls=0.0,diis 3 -1037.5747952353 -1.37D-05 3.10D-05 3.49D-05 259.8
2.48D-05 3.49D-05
d= 0,ls=0.0,diis 4 -1037.5748124561 -1.72D-05 1.09D-05 1.88D-06 271.1
1.62D-05 2.14D-06
d= 0,ls=0.0,diis 5 -1037.5748135146 -1.06D-06 7.13D-06 1.64D-06 282.2
1.71D-05 1.66D-06
d= 0,ls=0.0,diis 6 -1037.5748142294 -7.15D-07 4.57D-06 1.12D-06 294.2
1.13D-05 1.23D-06
d= 0,ls=0.0,diis 7 -1037.5748154123 -1.18D-06 3.91D-06 6.63D-08 306.8
1.36D-05 9.06D-08
d= 0,ls=0.0,diis 8 -1037.5748160396 -6.27D-07 4.81D-06 3.32D-08 319.5
1.69D-05 4.09D-08
d= 0,ls=0.0,diis 9 -1037.5748166028 -5.63D-07 4.15D-06 1.81D-08 329.9
1.56D-05 2.04D-08
d= 0,ls=0.0,diis 10 -1037.5748169025 -3.00D-07 3.14D-06 6.02D-09 341.1
1.13D-05 5.45D-09
d= 0,ls=0.0,diis 11 -1037.5748169861 -8.36D-08 7.83D-07 7.55D-10 353.2
2.53D-06 7.58D-10
Total DFT energy = -1037.574816986122
One electron energy = -1966.452249490918
Coulomb energy = 726.157527819408
Exchange-Corr. energy = -74.212192752842
Nuclear repulsion energy = 276.932097438230
Numeric. integr. density = 57.000032133053
Total iterative time = 126.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019735D+02
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411795 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019735D+02
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411795 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050028D+01
MO Center= 8.4D-01, 8.3D-01, 6.3D-01, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.564401 6 C s 117 0.454747 6 C s
125 0.058442 6 C s 38 -0.028938 2 C s
Vector 4 Occ=1.000000D+00 E=-1.050023D+01
MO Center= -1.3D+00, -1.9D-01, -2.2D-01, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.564401 2 C s 39 0.454749 2 C s
47 0.058038 2 C s 116 0.028929 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044435D+01
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455118 3 C s
76 0.064694 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780550D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609570 7 Cl s 147 0.503597 7 Cl s
146 -0.328131 7 Cl s 145 -0.121811 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780528D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609570 1 Cl s 3 0.503598 1 Cl s
2 -0.328131 1 Cl s 1 -0.121811 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515497D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.999656 7 Cl py 153 0.658557 7 Cl pz
151 -0.288413 7 Cl px 155 0.268386 7 Cl py
156 0.176792 7 Cl pz 154 -0.077435 7 Cl px
158 0.043513 7 Cl py 159 0.028361 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.515480D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.939806 1 Cl px 8 -0.672921 1 Cl py
9 -0.424419 1 Cl pz 10 0.252309 1 Cl px
11 -0.180655 1 Cl py 12 -0.113958 1 Cl pz
13 0.040750 1 Cl px 14 -0.029108 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.514621D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.034808 7 Cl pz 152 -0.593451 7 Cl py
151 0.304628 7 Cl px 156 0.277818 7 Cl pz
155 -0.159341 7 Cl py 154 0.081790 7 Cl px
159 0.044988 7 Cl pz 158 -0.026096 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.514594D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.132982 1 Cl pz 8 -0.439584 1 Cl py
12 0.304188 1 Cl pz 7 0.197306 1 Cl px
11 -0.118012 1 Cl py 10 0.052963 1 Cl px
15 0.049499 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505205D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.157985 7 Cl px 152 0.405475 7 Cl py
154 0.310813 7 Cl px 153 -0.108356 7 Cl pz
155 0.108833 7 Cl py 157 0.049565 7 Cl px
156 -0.029083 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505182D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.933138 1 Cl py 7 0.771007 1 Cl px
11 0.250462 1 Cl py 9 0.227774 1 Cl pz
10 0.206945 1 Cl px 12 0.061137 1 Cl pz
14 0.039941 1 Cl py 13 0.033003 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.134940D+00
MO Center= 2.7D-02, -3.5D-02, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.402763 1 Cl s 149 0.403314 7 Cl s
4 -0.218749 1 Cl s 148 -0.219047 7 Cl s
43 0.188296 2 C s 121 0.188505 6 C s
72 0.138853 3 C s 6 0.120855 1 Cl s
150 0.121026 7 Cl s 3 -0.117814 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.114322D+00
MO Center= 1.4D-01, -2.0D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.469038 1 Cl s 149 -0.468615 7 Cl s
4 -0.254641 1 Cl s 148 0.254409 7 Cl s
43 0.160651 2 C s 121 -0.160417 6 C s
6 0.147911 1 Cl s 150 -0.147772 7 Cl s
3 -0.137222 1 Cl s 147 0.137097 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.002703D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.331168 3 C s 5 0.321983 1 Cl s
149 0.321924 7 Cl s 4 -0.173032 1 Cl s
43 -0.172675 2 C s 121 -0.172751 6 C s
148 -0.173000 7 Cl s 68 0.119674 3 C s
6 0.115833 1 Cl s 150 0.115805 7 Cl s
Vector 17 Occ=1.000000D+00 E=-9.121939D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.314512 2 C s 121 -0.314495 6 C s
5 -0.248068 1 Cl s 149 0.248034 7 Cl s
4 0.134232 1 Cl s 148 -0.134215 7 Cl s
6 -0.111623 1 Cl s 150 0.111621 7 Cl s
39 -0.104297 2 C s 117 0.104288 6 C s
Vector 18 Occ=1.000000D+00 E=-8.232574D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268555 3 C s 43 -0.212948 2 C s
121 -0.212905 6 C s 5 0.159312 1 Cl s
149 0.159360 7 Cl s 76 0.127155 3 C s
122 -0.099452 6 C px 18 -0.096957 1 Cl pz
183 -0.094487 8 H s 68 -0.094009 3 C s
Vector 19 Occ=1.000000D+00 E=-7.194216D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.183535 3 C s 44 0.181885 2 C px
193 -0.144364 9 H s 203 -0.144384 10 H s
16 0.129389 1 Cl px 40 0.124147 2 C px
124 -0.124222 6 C pz 123 -0.112258 6 C py
48 0.104545 2 C px 162 -0.101050 7 Cl pz
Vector 20 Occ=1.000000D+00 E=-7.146224D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.154231 3 C pz 124 -0.149976 6 C pz
45 0.144430 2 C py 183 -0.128330 8 H s
213 0.128251 11 H s 51 -0.125976 2 C s
129 0.125914 6 C s 160 0.117028 7 Cl px
18 0.112375 1 Cl pz 17 0.108111 1 Cl py
Vector 21 Occ=1.000000D+00 E=-6.738167D-01
MO Center= -1.1D-01, 1.5D-01, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.232294 1 Cl pz 162 0.187517 7 Cl pz
161 -0.158132 7 Cl py 123 0.154323 6 C py
9 -0.145910 1 Cl pz 46 -0.129269 2 C pz
73 0.120335 3 C px 6 -0.116302 1 Cl s
150 0.116447 7 Cl s 153 -0.116260 7 Cl pz
Vector 22 Occ=1.000000D+00 E=-6.593538D-01
MO Center= 5.5D-02, -7.6D-02, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.234471 1 Cl pz 161 0.234948 7 Cl py
9 -0.147250 1 Cl pz 152 -0.146411 7 Cl py
160 -0.144573 7 Cl px 124 0.137275 6 C pz
46 -0.129970 2 C pz 45 0.123443 2 C py
183 -0.117528 8 H s 213 -0.117636 11 H s
Vector 23 Occ=1.000000D+00 E=-6.322834D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.217017 1 Cl px 44 0.171466 2 C px
122 0.166128 6 C px 73 -0.152594 3 C px
161 0.137602 7 Cl py 160 0.135614 7 Cl px
7 -0.131745 1 Cl px 48 0.127071 2 C px
40 0.113357 2 C px 193 -0.112958 9 H s
Vector 24 Occ=1.000000D+00 E=-6.137195D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.246866 7 Cl pz 17 0.202133 1 Cl py
18 -0.185833 1 Cl pz 80 -0.156053 3 C s
153 -0.150006 7 Cl pz 74 -0.141147 3 C py
8 -0.121983 1 Cl py 97 -0.117590 4 H s
107 -0.117618 5 H s 9 0.115745 1 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.836701D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.198925 7 Cl py 75 -0.188131 3 C pz
97 0.175304 4 H s 107 -0.175162 5 H s
18 -0.173089 1 Cl pz 51 0.152711 2 C s
129 -0.152617 6 C s 74 0.146571 3 C py
79 -0.141774 3 C pz 71 -0.130137 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.560577D-01
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.344810 7 Cl pz 17 -0.283986 1 Cl py
16 0.232423 1 Cl px 153 -0.205071 7 Cl pz
165 0.198268 7 Cl pz 8 0.168193 1 Cl py
20 -0.158743 1 Cl py 159 0.154030 7 Cl pz
7 -0.137071 1 Cl px 19 0.137749 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.469323D-01
MO Center= 1.6D-01, -2.1D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.515259 3 C s 16 -0.379736 1 Cl px
162 0.257095 7 Cl pz 7 0.225525 1 Cl px
161 0.224887 7 Cl py 19 -0.222429 1 Cl px
160 0.192710 7 Cl px 13 -0.169469 1 Cl px
153 -0.150392 7 Cl pz 165 0.148578 7 Cl pz
Vector 28 Occ=1.000000D+00 E=-5.414618D-01
MO Center= 8.4D-02, -1.2D-01, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.355058 1 Cl py 160 -0.325724 7 Cl px
8 -0.210013 1 Cl py 20 0.206860 1 Cl py
151 0.193413 7 Cl px 163 -0.192124 7 Cl px
162 0.166726 7 Cl pz 14 0.157408 1 Cl py
157 -0.144785 7 Cl px 80 -0.139160 3 C s
Vector 29 Occ=1.000000D+00 E=-5.314742D-01
MO Center= 9.9D-02, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.349165 7 Cl px 17 0.276944 1 Cl py
16 0.250188 1 Cl px 163 0.214057 7 Cl px
151 -0.208228 7 Cl px 20 0.167408 1 Cl py
8 -0.164570 1 Cl py 157 0.156783 7 Cl px
19 0.155360 1 Cl px 7 -0.148796 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.753542D-01
MO Center= 3.4D-02, -5.0D-02, -3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.665931 2 C s 129 1.663393 6 C s
80 -1.161690 3 C s 22 -1.133512 1 Cl s
166 -1.132065 7 Cl s 47 0.692595 2 C s
125 0.692304 6 C s 54 -0.486370 2 C pz
131 -0.463538 6 C py 21 -0.406932 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.717239D-01
MO Center= 2.7D-02, -3.5D-02, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.163882 2 C s 129 -1.166422 6 C s
22 -1.004478 1 Cl s 166 1.006575 7 Cl s
54 -0.474192 2 C pz 47 0.439862 2 C s
125 -0.440719 6 C s 131 0.382821 6 C py
21 -0.377658 1 Cl pz 25 -0.373564 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.462554D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.149935 3 C s 76 0.795963 3 C s
185 -0.654287 8 H s 215 -0.654889 11 H s
195 -0.504842 9 H s 205 -0.505077 10 H s
99 -0.435404 4 H s 109 -0.434868 5 H s
131 0.433359 6 C py 53 -0.430563 2 C py
Vector 33 Occ=0.000000D+00 E=-1.179855D-01
MO Center= -2.8D-01, 4.1D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.016723 3 C s 129 -1.731150 6 C s
51 -1.687961 2 C s 215 1.286655 11 H s
185 1.235018 8 H s 76 0.760454 3 C s
195 -0.667419 9 H s 109 -0.652162 5 H s
205 -0.635539 10 H s 132 0.609752 6 C pz
Vector 34 Occ=0.000000D+00 E=-1.175294D-01
MO Center= -3.1D-01, 4.0D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.101216 4 H s 109 -1.064810 5 H s
185 -0.934921 8 H s 215 0.861650 11 H s
51 0.808286 2 C s 129 -0.707562 6 C s
83 0.672821 3 C pz 205 0.552603 10 H s
195 -0.516206 9 H s 82 -0.453126 3 C py
Vector 35 Occ=0.000000D+00 E=-1.068289D-01
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.459752 9 H s 205 -1.458853 10 H s
131 1.240441 6 C py 99 1.075783 4 H s
109 -1.077855 5 H s 81 -0.996166 3 C px
82 -0.977203 3 C py 51 -0.929789 2 C s
129 0.928022 6 C s 54 -0.885509 2 C pz
Vector 36 Occ=0.000000D+00 E=-8.819258D-02
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.218106 2 C s 129 2.208505 6 C s
205 1.895016 10 H s 80 -1.884576 3 C s
195 1.892618 9 H s 99 -1.516179 4 H s
109 -1.516434 5 H s 52 1.453313 2 C px
82 1.331549 3 C py 131 -1.200835 6 C py
Vector 37 Occ=0.000000D+00 E=-7.961927D-02
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.743871 3 C s 51 -10.820381 2 C s
129 -10.827374 6 C s 130 2.805499 6 C px
82 -2.616940 3 C py 53 -2.290897 2 C py
76 2.096310 3 C s 52 -1.970485 2 C px
81 1.909839 3 C px 83 -1.680250 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.534463D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.101908 8 H s 215 -2.099861 11 H s
99 1.413748 4 H s 109 -1.411432 5 H s
54 -1.168132 2 C pz 195 -1.149527 9 H s
205 1.146756 10 H s 22 -1.122891 1 Cl s
166 1.116871 7 Cl s 132 -1.022722 6 C pz
Vector 39 Occ=0.000000D+00 E=-6.425545D-02
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.060005 2 C s 129 -5.057862 6 C s
130 2.854025 6 C px 53 2.393485 2 C py
83 2.163456 3 C pz 52 1.832210 2 C px
99 1.747460 4 H s 109 -1.745723 5 H s
81 1.592862 3 C px 22 -1.191632 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.350651D-02
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.843736 3 C s 22 -2.132759 1 Cl s
166 -2.135659 7 Cl s 82 -1.514446 3 C py
51 1.442046 2 C s 129 1.445372 6 C s
54 -1.361573 2 C pz 81 1.107233 3 C px
131 -1.062080 6 C py 25 -0.983363 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.038724D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.478545 2 C s 129 -5.491352 6 C s
22 -2.705950 1 Cl s 166 2.700131 7 Cl s
52 2.411217 2 C px 131 2.254251 6 C py
81 -1.915326 3 C px 185 -1.918067 8 H s
215 1.919065 11 H s 99 -1.876847 4 H s
Vector 42 Occ=0.000000D+00 E=-3.678024D-02
MO Center= 5.5D-01, -7.6D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.640231 1 Cl s 166 1.646119 7 Cl s
25 1.524591 1 Cl pz 80 -1.224865 3 C s
167 -1.190602 7 Cl px 195 -1.120739 9 H s
205 -1.122089 10 H s 52 -1.109329 2 C px
168 0.893735 7 Cl py 131 0.841497 6 C py
Vector 43 Occ=0.000000D+00 E=-2.744604D-02
MO Center= 3.8D-01, -5.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.381274 2 C s 129 -9.532132 6 C s
81 4.906396 3 C px 53 4.046724 2 C py
83 3.218538 3 C pz 130 2.923132 6 C px
132 -2.235802 6 C pz 82 2.042055 3 C py
80 -1.881089 3 C s 185 1.622705 8 H s
Vector 44 Occ=0.000000D+00 E=-2.739068D-02
MO Center= 3.5D-02, 6.5D-03, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.159651 3 C s 129 -10.885592 6 C s
51 -8.957155 2 C s 130 3.781264 6 C px
82 -2.764873 3 C py 81 2.609768 3 C px
52 -2.213711 2 C px 54 -2.198946 2 C pz
76 1.612804 3 C s 83 -1.600509 3 C pz
Vector 45 Occ=0.000000D+00 E=-1.713943D-02
MO Center= -7.0D-01, 9.5D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.662271 3 C s 22 1.717317 1 Cl s
166 1.724118 7 Cl s 129 -1.617184 6 C s
51 -1.608556 2 C s 131 1.455907 6 C py
195 -1.456105 9 H s 205 -1.459016 10 H s
82 -1.376382 3 C py 76 -1.325613 3 C s
Vector 46 Occ=0.000000D+00 E=-1.292023D-02
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.777412 2 C s 129 -2.752120 6 C s
131 2.374881 6 C py 52 2.335916 2 C px
22 -1.321393 1 Cl s 166 1.319182 7 Cl s
23 -1.135107 1 Cl px 109 1.085438 5 H s
99 -1.075318 4 H s 169 -1.034728 7 Cl pz
Vector 47 Occ=0.000000D+00 E=-1.196277D-02
MO Center= -1.9D-01, 2.5D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.412670 3 C s 51 -4.829829 2 C s
129 -4.794780 6 C s 109 -2.215494 5 H s
99 -2.200349 4 H s 195 1.433949 9 H s
205 1.435083 10 H s 184 0.960594 8 H s
214 0.963360 11 H s 76 -0.926903 3 C s
Vector 48 Occ=0.000000D+00 E=-9.324766D-03
MO Center= -4.9D-02, 6.9D-02, 3.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.099778 6 C s 51 4.045701 2 C s
22 -2.418719 1 Cl s 166 2.411219 7 Cl s
53 2.119728 2 C py 99 -1.976650 4 H s
109 1.958574 5 H s 132 -1.931529 6 C pz
54 -1.514020 2 C pz 131 1.464533 6 C py
Vector 49 Occ=0.000000D+00 E= 4.171261D-03
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.621620 2 C s 129 8.617965 6 C s
80 -5.463331 3 C s 82 3.163446 3 C py
81 -2.306386 3 C px 132 -2.309710 6 C pz
83 2.035366 3 C pz 52 1.895805 2 C px
195 -1.784337 9 H s 205 -1.769461 10 H s
Vector 50 Occ=0.000000D+00 E= 7.115665D-03
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.795555 2 C s 129 -15.822055 6 C s
83 4.589584 3 C pz 81 4.286882 3 C px
22 -3.837766 1 Cl s 166 3.837822 7 Cl s
215 2.852613 11 H s 185 -2.831449 8 H s
99 2.734973 4 H s 109 -2.744083 5 H s
Vector 51 Occ=0.000000D+00 E= 1.379586D-02
MO Center= -4.2D-01, 5.9D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.762776 3 C s 215 4.165934 11 H s
185 4.136070 8 H s 132 3.247779 6 C pz
99 -2.979455 4 H s 109 -2.945934 5 H s
205 -2.557732 10 H s 129 -2.516343 6 C s
195 -2.484975 9 H s 51 -2.424314 2 C s
Vector 52 Occ=0.000000D+00 E= 1.456373D-02
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.389503 2 C s 129 -14.387044 6 C s
52 7.707175 2 C px 195 7.575040 9 H s
205 -7.551865 10 H s 131 5.621608 6 C py
22 -5.028377 1 Cl s 166 5.047357 7 Cl s
185 -4.299185 8 H s 215 4.259676 11 H s
Vector 53 Occ=0.000000D+00 E= 2.253645D-02
MO Center= -9.8D-01, 1.3D+00, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.241590 2 C s 129 -14.285805 6 C s
81 6.774592 3 C px 99 -4.652284 4 H s
109 4.658019 5 H s 53 4.228184 2 C py
82 4.221712 3 C py 132 -3.287437 6 C pz
185 3.243102 8 H s 215 -3.215495 11 H s
Vector 54 Occ=0.000000D+00 E= 2.482363D-02
MO Center= 3.0D-01, -4.2D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.522281 2 C s 129 8.416889 6 C s
185 -4.466704 8 H s 215 -4.480735 11 H s
76 2.990640 3 C s 22 -2.173418 1 Cl s
166 -2.158299 7 Cl s 47 -2.144492 2 C s
125 -2.142745 6 C s 130 2.106426 6 C px
Vector 55 Occ=0.000000D+00 E= 2.989143D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.067823 3 C pz 132 -5.500460 6 C pz
99 5.410780 4 H s 109 -5.411950 5 H s
185 5.414262 8 H s 215 -5.415984 11 H s
53 4.759565 2 C py 81 3.363239 3 C px
82 -3.368347 3 C py 52 -2.882979 2 C px
Vector 56 Occ=0.000000D+00 E= 3.876052D-02
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.352951 1 Cl s 166 -4.358738 7 Cl s
130 3.742853 6 C px 81 3.548621 3 C px
185 2.793970 8 H s 215 -2.794869 11 H s
53 2.711724 2 C py 99 2.424054 4 H s
109 -2.428945 5 H s 54 2.298922 2 C pz
Vector 57 Occ=0.000000D+00 E= 4.314131D-02
MO Center= -7.0D-01, 9.7D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.850747 3 C s 51 -20.095808 2 C s
129 -20.094184 6 C s 195 5.902686 9 H s
205 5.907353 10 H s 53 -5.200326 2 C py
99 -4.724088 4 H s 109 -4.714299 5 H s
22 4.536915 1 Cl s 166 4.522246 7 Cl s
Vector 58 Occ=0.000000D+00 E= 4.846814D-02
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.585475 1 Cl s 166 -8.589612 7 Cl s
54 8.056606 2 C pz 82 7.198413 3 C py
131 -6.251571 6 C py 83 -5.713014 3 C pz
81 4.817386 3 C px 132 4.172300 6 C pz
185 -4.133145 8 H s 215 4.143196 11 H s
Vector 59 Occ=0.000000D+00 E= 7.945662D-02
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.425809 3 C s 22 -13.098531 1 Cl s
166 -13.096113 7 Cl s 129 -8.916605 6 C s
51 -8.831529 2 C s 54 -7.549846 2 C pz
130 6.607610 6 C px 82 -6.346311 3 C py
131 -5.403328 6 C py 81 4.659789 3 C px
Vector 60 Occ=0.000000D+00 E= 8.096398D-02
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 42.738355 3 C s 51 -23.779873 2 C s
129 -23.856236 6 C s 130 8.132079 6 C px
52 -6.637339 2 C px 22 6.324576 1 Cl s
166 6.315020 7 Cl s 82 -6.139377 3 C py
53 -5.208111 2 C py 81 4.509432 3 C px
Vector 61 Occ=0.000000D+00 E= 9.146521D-02
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.180075 2 C s 129 -31.172388 6 C s
81 12.787096 3 C px 130 10.489623 6 C px
52 7.556809 2 C px 82 6.595286 3 C py
53 6.368444 2 C py 54 4.813805 2 C pz
83 4.292176 3 C pz 195 4.178148 9 H s
Vector 62 Occ=0.000000D+00 E= 9.339336D-02
MO Center= -2.2D-02, 2.9D-02, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.215812 6 C s 51 9.113519 2 C s
166 6.716460 7 Cl s 22 -6.681159 1 Cl s
81 5.710521 3 C px 82 5.069375 3 C py
132 -5.033349 6 C pz 185 4.418465 8 H s
215 -4.407463 11 H s 53 4.294542 2 C py
Vector 63 Occ=0.000000D+00 E= 1.051370D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -38.217586 3 C s 51 36.914054 2 C s
129 36.861413 6 C s 22 -12.318633 1 Cl s
166 -12.318623 7 Cl s 76 -8.150582 3 C s
47 3.979044 2 C s 125 3.992210 6 C s
185 -3.518082 8 H s 215 -3.533825 11 H s
Vector 64 Occ=0.000000D+00 E= 1.506530D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.677426 2 C s 129 -52.654862 6 C s
22 -18.529006 1 Cl s 166 18.544085 7 Cl s
81 9.451032 3 C px 131 7.385899 6 C py
52 7.084165 2 C px 130 5.410195 6 C px
53 5.085783 2 C py 25 -4.561390 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.641087D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.495131 3 C s 22 -10.629058 1 Cl s
166 -10.580338 7 Cl s 54 -4.445328 2 C pz
98 -4.374657 4 H s 108 -4.371301 5 H s
82 -4.103123 3 C py 47 -3.457114 2 C s
125 -3.455402 6 C s 131 -3.307555 6 C py
Vector 66 Occ=0.000000D+00 E= 1.961312D-01
MO Center= -2.2D-02, 3.1D-02, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.200009 3 C s 51 7.470939 2 C s
129 7.489553 6 C s 80 -5.723596 3 C s
72 -2.516923 3 C s 82 1.997206 3 C py
47 -1.854902 2 C s 125 -1.862410 6 C s
98 -1.745315 4 H s 108 -1.741014 5 H s
Vector 67 Occ=0.000000D+00 E= 1.988973D-01
MO Center= 6.4D-02, -8.9D-02, -5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.656558 3 C s 76 -5.209990 3 C s
22 -4.794946 1 Cl s 166 -4.799249 7 Cl s
82 -2.986460 3 C py 51 -2.524544 2 C s
129 -2.514399 6 C s 81 2.182394 3 C px
54 -2.003657 2 C pz 83 -1.933130 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.217543D-01
MO Center= 1.9D-02, -2.6D-02, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.391906 2 C s 125 -5.385859 6 C s
52 -3.873306 2 C px 131 -3.352037 6 C py
6 -2.416923 1 Cl s 150 2.420704 7 Cl s
195 -2.289736 9 H s 205 2.285778 10 H s
82 2.183336 3 C py 81 2.152049 3 C px
Vector 69 Occ=0.000000D+00 E= 2.285211D-01
MO Center= 1.5D-01, -2.3D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.155117 2 C px 132 3.699051 6 C pz
195 2.952127 9 H s 205 -2.901714 10 H s
22 2.314711 1 Cl s 130 2.081096 6 C px
166 -2.061448 7 Cl s 6 -2.025432 1 Cl s
150 1.988369 7 Cl s 54 1.925869 2 C pz
Vector 70 Occ=0.000000D+00 E= 2.293238D-01
MO Center= -1.8D-01, 2.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.217687 2 C s 129 16.202900 6 C s
166 -8.777416 7 Cl s 22 -8.724463 1 Cl s
47 3.560055 2 C s 125 3.543966 6 C s
204 -3.426871 10 H s 194 -3.378047 9 H s
25 -2.976529 1 Cl pz 184 -2.942170 8 H s
Vector 71 Occ=0.000000D+00 E= 2.355709D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.242767 3 C pz 82 -4.693511 3 C py
109 -4.001128 5 H s 99 3.974084 4 H s
131 2.941572 6 C py 129 2.834343 6 C s
51 -2.754297 2 C s 54 -2.597729 2 C pz
108 -2.262251 5 H s 98 2.218020 4 H s
Vector 72 Occ=0.000000D+00 E= 2.369824D-01
MO Center= 9.7D-03, -1.1D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.005051 3 C s 22 -5.534060 1 Cl s
166 -5.548581 7 Cl s 76 5.236991 3 C s
52 4.602864 2 C px 131 -4.559658 6 C py
47 -4.055247 2 C s 125 -4.032931 6 C s
132 -3.274542 6 C pz 53 -2.883149 2 C py
Vector 73 Occ=0.000000D+00 E= 2.515591D-01
MO Center= -4.8D-02, 6.4D-02, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.068789 6 C pz 53 -4.310776 2 C py
185 -4.141628 8 H s 83 -4.115219 3 C pz
215 4.133838 11 H s 47 3.836911 2 C s
125 -3.848889 6 C s 52 3.290040 2 C px
184 -2.682565 8 H s 214 2.674277 11 H s
Vector 74 Occ=0.000000D+00 E= 2.616647D-01
MO Center= 7.4D-02, -1.0D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.750311 3 C s 51 -16.140429 2 C s
129 -16.128045 6 C s 76 -6.953500 3 C s
47 5.465868 2 C s 125 5.462650 6 C s
130 3.824242 6 C px 82 -2.744375 3 C py
53 -2.553201 2 C py 52 -2.509822 2 C px
Vector 75 Occ=0.000000D+00 E= 2.734743D-01
MO Center= 7.7D-02, -1.1D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.295912 2 C s 129 -8.318739 6 C s
83 -5.363022 3 C pz 99 -4.871012 4 H s
109 4.873591 5 H s 82 4.410434 3 C py
52 2.645862 2 C px 185 -2.614274 8 H s
215 2.613086 11 H s 22 -2.525620 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.813139D-01
MO Center= 7.5D-02, -1.0D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.914235 3 C s 129 -4.473832 6 C s
51 -4.416305 2 C s 76 -3.997093 3 C s
47 2.479662 2 C s 125 2.470623 6 C s
82 -1.660939 3 C py 6 -1.616402 1 Cl s
150 -1.613092 7 Cl s 72 1.401339 3 C s
Vector 77 Occ=0.000000D+00 E= 2.953866D-01
MO Center= 2.8D-02, -3.7D-02, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.108357 2 C s 129 -20.163348 6 C s
81 5.382513 3 C px 82 4.214302 3 C py
22 -4.168370 1 Cl s 166 4.169762 7 Cl s
52 3.338091 2 C px 130 3.316967 6 C px
184 -2.519024 8 H s 214 2.522252 11 H s
Vector 78 Occ=0.000000D+00 E= 3.029121D-01
MO Center= 1.8D-03, -3.8D-03, 1.7D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.558392 3 C s 51 -12.099471 2 C s
129 -12.013631 6 C s 47 -4.948685 2 C s
125 -4.945195 6 C s 130 2.779587 6 C px
82 -2.350268 3 C py 53 -2.243264 2 C py
76 -1.931675 3 C s 81 1.695093 3 C px
Vector 79 Occ=0.000000D+00 E= 3.184866D-01
MO Center= -9.4D-02, 1.3D-01, 8.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.232560 2 C s 129 -5.236161 6 C s
52 3.394160 2 C px 205 -2.732027 10 H s
195 2.715779 9 H s 185 -2.638280 8 H s
215 2.642986 11 H s 132 2.526157 6 C pz
131 1.895171 6 C py 130 1.711712 6 C px
Vector 80 Occ=0.000000D+00 E= 3.280734D-01
MO Center= -5.7D-02, 8.0D-02, 5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.375299 1 Cl s 166 8.398227 7 Cl s
80 -7.034417 3 C s 52 -4.417158 2 C px
129 -4.413072 6 C s 131 4.395614 6 C py
51 -4.363737 2 C s 195 -2.982280 9 H s
205 -2.953146 10 H s 184 2.788702 8 H s
Vector 81 Occ=0.000000D+00 E= 3.325710D-01
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.400102 2 C s 129 -8.335313 6 C s
81 3.212710 3 C px 82 3.061984 3 C py
22 -2.275409 1 Cl s 166 2.183058 7 Cl s
99 -2.156109 4 H s 109 2.155141 5 H s
205 1.940547 10 H s 195 -1.912074 9 H s
Vector 82 Occ=0.000000D+00 E= 3.407200D-01
MO Center= -6.5D-02, 9.0D-02, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.326350 1 Cl s 47 -5.314730 2 C s
166 -5.340473 7 Cl s 125 5.305030 6 C s
81 3.936675 3 C px 82 3.715612 3 C py
131 -2.852526 6 C py 54 2.498990 2 C pz
185 2.429348 8 H s 215 -2.430931 11 H s
Vector 83 Occ=0.000000D+00 E= 3.506759D-01
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.153683 3 C s 51 -12.013871 2 C s
129 -11.994774 6 C s 22 4.699914 1 Cl s
166 4.685462 7 Cl s 47 3.034327 2 C s
125 3.042957 6 C s 130 2.410530 6 C px
52 -2.348621 2 C px 167 -1.579992 7 Cl px
Vector 84 Occ=0.000000D+00 E= 3.806306D-01
MO Center= -6.6D-02, 9.1D-02, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.130379 3 C s 51 -6.101925 2 C s
129 -6.110070 6 C s 22 -5.254179 1 Cl s
166 -5.247668 7 Cl s 54 -2.849560 2 C pz
82 -2.636745 3 C py 76 2.600398 3 C s
130 2.597563 6 C px 195 2.573133 9 H s
Vector 85 Occ=0.000000D+00 E= 3.873967D-01
MO Center= -6.2D-01, 8.5D-01, 5.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.700899 2 C s 125 -6.642448 6 C s
194 -4.367306 9 H s 204 4.359697 10 H s
51 2.985532 2 C s 129 -2.941020 6 C s
132 -2.565755 6 C pz 52 -2.061789 2 C px
48 -1.988704 2 C px 43 -1.953457 2 C s
Vector 86 Occ=0.000000D+00 E= 3.914143D-01
MO Center= -6.2D-02, 9.5D-02, 6.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.655229 3 C s 125 -7.286549 6 C s
47 -7.240613 2 C s 129 -4.723591 6 C s
51 -4.695608 2 C s 22 4.529099 1 Cl s
166 4.540168 7 Cl s 130 2.598027 6 C px
52 -2.528330 2 C px 121 2.398130 6 C s
Vector 87 Occ=0.000000D+00 E= 4.029233D-01
MO Center= -1.0D+00, 1.4D+00, 8.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.562423 3 C s 76 4.112872 3 C s
129 -2.709270 6 C s 51 -2.692908 2 C s
99 2.648841 4 H s 109 2.652793 5 H s
78 2.605093 3 C py 47 2.450160 2 C s
125 2.428463 6 C s 82 -2.414429 3 C py
Vector 88 Occ=0.000000D+00 E= 4.073575D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -5.043847 2 C s 125 5.068444 6 C s
22 4.627621 1 Cl s 166 -4.635432 7 Cl s
131 -3.907134 6 C py 184 2.869032 8 H s
214 -2.871615 11 H s 52 -2.798426 2 C px
54 2.729726 2 C pz 98 -2.232418 4 H s
Vector 89 Occ=0.000000D+00 E= 4.179394D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.502109 1 Cl s 150 -4.506901 7 Cl s
51 -4.131095 2 C s 129 4.113537 6 C s
98 -3.337031 4 H s 108 3.340173 5 H s
82 2.886007 3 C py 79 -2.678749 3 C pz
83 -2.510660 3 C pz 185 2.420948 8 H s
Vector 90 Occ=0.000000D+00 E= 4.245820D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.968732 1 Cl s 166 7.981446 7 Cl s
47 6.574631 2 C s 125 6.577913 6 C s
6 -4.256767 1 Cl s 150 -4.252257 7 Cl s
194 -3.511406 9 H s 204 -3.518425 10 H s
131 2.708688 6 C py 76 -2.483589 3 C s
Vector 91 Occ=0.000000D+00 E= 4.345853D-01
MO Center= -6.6D-03, 1.2D-02, 6.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.932160 3 C s 51 -20.931030 2 C s
129 -20.979801 6 C s 76 7.205964 3 C s
47 -6.641691 2 C s 125 -6.660483 6 C s
6 3.941989 1 Cl s 150 3.942905 7 Cl s
184 3.420897 8 H s 214 3.431287 11 H s
Vector 92 Occ=0.000000D+00 E= 4.643348D-01
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.809705 1 Cl s 150 -5.814830 7 Cl s
129 4.695950 6 C s 22 -4.663815 1 Cl s
51 -4.664504 2 C s 166 4.650489 7 Cl s
77 4.253042 3 C px 130 -4.246658 6 C px
81 -4.071048 3 C px 83 -3.516525 3 C pz
Vector 93 Occ=0.000000D+00 E= 4.701451D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.346028 2 C s 129 -30.277475 6 C s
47 12.297504 2 C s 125 -12.250895 6 C s
22 -9.061337 1 Cl s 166 9.073439 7 Cl s
184 -6.010692 8 H s 214 6.017820 11 H s
82 5.397271 3 C py 81 4.980763 3 C px
Vector 94 Occ=0.000000D+00 E= 4.768494D-01
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.657790 3 C s 76 19.298466 3 C s
129 -8.186071 6 C s 51 -8.041518 2 C s
98 -6.456456 4 H s 108 -6.431490 5 H s
125 -5.579152 6 C s 47 -5.530260 2 C s
72 -4.043704 3 C s 126 3.515832 6 C px
Vector 95 Occ=0.000000D+00 E= 5.100381D-01
MO Center= -1.1D-01, 1.5D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.760947 2 C s 129 13.777981 6 C s
22 -12.169585 1 Cl s 166 -12.172154 7 Cl s
80 6.563192 3 C s 131 -3.750906 6 C py
54 -3.696230 2 C pz 184 -3.557536 8 H s
214 -3.557251 11 H s 25 -3.083405 1 Cl pz
Vector 96 Occ=0.000000D+00 E= 5.244711D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.384456 2 C s 129 -15.314761 6 C s
47 -10.196204 2 C s 125 10.181322 6 C s
81 4.949411 3 C px 77 -4.801701 3 C px
130 3.795962 6 C px 78 -3.338910 3 C py
126 -3.123042 6 C px 49 -2.971985 2 C py
Vector 97 Occ=0.000000D+00 E= 5.439283D-01
MO Center= -9.2D-02, 1.9D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.233414 3 C s 129 5.114447 6 C s
80 3.191883 3 C s 166 -2.883517 7 Cl s
125 -2.621894 6 C s 6 -2.585526 1 Cl s
51 -2.382766 2 C s 126 2.349429 6 C px
47 -2.222250 2 C s 98 -2.081135 4 H s
Vector 98 Occ=0.000000D+00 E= 5.439728D-01
MO Center= -2.5D-01, 2.7D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.641747 2 C s 129 -11.826838 6 C s
22 -6.602784 1 Cl s 166 6.015682 7 Cl s
83 3.288991 3 C pz 150 -3.289883 7 Cl s
132 -2.987806 6 C pz 76 2.827163 3 C s
54 -2.625861 2 C pz 53 2.607135 2 C py
Vector 99 Occ=0.000000D+00 E= 5.748544D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.231738 3 C s 51 -18.124242 2 C s
129 -18.141850 6 C s 76 -14.918166 3 C s
47 5.294279 2 C s 125 5.306918 6 C s
130 3.915225 6 C px 72 3.518053 3 C s
82 -3.471197 3 C py 53 -2.983797 2 C py
Vector 100 Occ=0.000000D+00 E= 5.980297D-01
MO Center= 3.7D-02, -5.2D-02, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.980373 2 C s 129 -13.969586 6 C s
47 -4.845016 2 C s 125 4.851667 6 C s
22 -4.096006 1 Cl s 166 4.090455 7 Cl s
52 2.998129 2 C px 81 2.864457 3 C px
131 2.394097 6 C py 79 -2.338341 3 C pz
Vector 101 Occ=0.000000D+00 E= 6.116276D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.568720 2 C s 129 -8.598952 6 C s
22 -2.887912 1 Cl s 166 2.891835 7 Cl s
81 1.605769 3 C px 48 -1.457499 2 C px
194 -1.458876 9 H s 204 1.464581 10 H s
47 -1.193204 2 C s 125 1.194491 6 C s
Vector 102 Occ=0.000000D+00 E= 6.378729D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.669919 3 C s 47 -8.120517 2 C s
125 -8.123708 6 C s 80 -7.199528 3 C s
51 6.697664 2 C s 129 6.697827 6 C s
6 3.154754 1 Cl s 150 3.165287 7 Cl s
72 -2.903002 3 C s 22 -2.680704 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.648603D-01
MO Center= 2.8D-02, -4.1D-02, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.136671 2 C s 129 -11.113607 6 C s
47 -8.723638 2 C s 125 8.706588 6 C s
6 6.219033 1 Cl s 150 -6.204970 7 Cl s
22 -3.990849 1 Cl s 166 3.979049 7 Cl s
77 -2.474360 3 C px 81 2.426486 3 C px
Vector 104 Occ=0.000000D+00 E= 6.954471D-01
MO Center= 1.1D-01, -1.5D-01, -9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.903870 3 C s 6 -7.251945 1 Cl s
150 -7.257470 7 Cl s 72 -3.971445 3 C s
80 -3.344418 3 C s 22 3.275856 1 Cl s
166 3.278327 7 Cl s 51 -3.088850 2 C s
129 -3.093796 6 C s 5 2.794549 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.857082D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.768318 2 C s 125 -5.761665 6 C s
6 -4.794622 1 Cl s 150 4.793260 7 Cl s
83 -3.004997 3 C pz 22 2.208299 1 Cl s
166 -2.206902 7 Cl s 49 2.137776 2 C py
82 1.958779 3 C py 126 1.908149 6 C px
Vector 106 Occ=0.000000D+00 E= 7.959923D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.780794 2 C s 125 7.806431 6 C s
76 -7.736608 3 C s 150 -2.563242 7 Cl s
6 -2.550122 1 Cl s 51 -2.390486 2 C s
129 -2.400289 6 C s 78 2.253638 3 C py
80 2.082485 3 C s 22 1.752074 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.409004D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.214529 3 C s 47 -4.222460 2 C s
125 -4.188563 6 C s 51 3.645152 2 C s
129 3.659380 6 C s 80 -3.498405 3 C s
78 -2.716532 3 C py 6 2.589612 1 Cl s
48 -2.581493 2 C px 150 2.569795 7 Cl s
Vector 108 Occ=0.000000D+00 E= 8.548055D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.049054 2 C s 125 -5.067202 6 C s
51 4.157786 2 C s 129 -4.144391 6 C s
6 -3.190344 1 Cl s 150 3.200418 7 Cl s
52 1.859854 2 C px 132 1.668035 6 C pz
184 -1.640264 8 H s 214 1.638441 11 H s
Vector 109 Occ=0.000000D+00 E= 8.878143D-01
MO Center= -3.8D-01, 4.9D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.068861 6 C py 51 3.002412 2 C s
48 2.984872 2 C px 129 -2.978765 6 C s
47 2.871347 2 C s 125 -2.811610 6 C s
77 -2.554504 3 C px 78 -2.237839 3 C py
193 2.216106 9 H s 203 -2.196721 10 H s
Vector 110 Occ=0.000000D+00 E= 8.915636D-01
MO Center= -3.7D-01, 5.4D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.793332 3 C s 49 2.450635 2 C py
76 2.281149 3 C s 128 2.171100 6 C pz
72 -1.791603 3 C s 125 -1.642614 6 C s
47 -1.544223 2 C s 213 1.430903 11 H s
183 1.416642 8 H s 126 -1.396684 6 C px
Vector 111 Occ=0.000000D+00 E= 9.287932D-01
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.032380 2 C s 125 4.041739 6 C s
150 -3.151409 7 Cl s 6 -3.134841 1 Cl s
76 -3.142404 3 C s 80 3.107306 3 C s
51 -2.718112 2 C s 129 -2.711872 6 C s
128 2.016849 6 C pz 121 -1.566773 6 C s
Vector 112 Occ=0.000000D+00 E= 9.465757D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.787136 6 C s 51 2.762112 2 C s
127 2.528586 6 C py 47 2.495711 2 C s
125 -2.478254 6 C s 77 -2.388360 3 C px
6 -2.284306 1 Cl s 150 2.263475 7 Cl s
82 2.246543 3 C py 48 2.096084 2 C px
Vector 113 Occ=0.000000D+00 E= 9.686381D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.579044 2 C s 129 -5.582493 6 C s
79 -5.027659 3 C pz 128 4.395826 6 C pz
78 3.448262 3 C py 50 3.050836 2 C pz
49 -2.828609 2 C py 22 -2.215670 1 Cl s
166 2.210664 7 Cl s 98 -1.911828 4 H s
Vector 114 Occ=0.000000D+00 E= 9.879942D-01
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.112232 2 C s 129 5.095437 6 C s
80 -4.639874 3 C s 47 3.217978 2 C s
125 3.211874 6 C s 76 -2.407889 3 C s
127 -1.835799 6 C py 22 -1.720661 1 Cl s
166 -1.717807 7 Cl s 184 -1.532883 8 H s
Vector 115 Occ=0.000000D+00 E= 1.000312D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.266152 3 C pz 51 -2.048595 2 C s
129 2.052743 6 C s 127 1.902223 6 C py
78 -1.766853 3 C py 48 1.442491 2 C px
81 -1.394606 3 C px 50 -1.259644 2 C pz
97 1.231923 4 H s 107 -1.231994 5 H s
Vector 116 Occ=0.000000D+00 E= 1.011618D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.991036 2 C s 125 5.979512 6 C s
76 -3.601853 3 C s 6 -3.521260 1 Cl s
150 -3.522066 7 Cl s 43 -2.114914 2 C s
121 -2.109382 6 C s 80 2.003987 3 C s
127 -1.999215 6 C py 144 -1.845415 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.084328D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.961772 2 C s 125 5.983326 6 C s
76 -4.855972 3 C s 126 -3.993310 6 C px
50 3.320418 2 C pz 80 -3.075782 3 C s
72 -2.359627 3 C s 49 2.258463 2 C py
22 2.039557 1 Cl s 166 2.025624 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.088382D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.052558 6 C s 47 5.014839 2 C s
51 -4.634779 2 C s 129 4.638959 6 C s
43 -2.749345 2 C s 121 2.753693 6 C s
64 -2.359987 2 C dyy 139 2.060888 6 C dxx
194 1.956254 9 H s 204 -1.955202 10 H s
Vector 119 Occ=0.000000D+00 E= 1.090964D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.667255 2 C s 125 -8.642547 6 C s
77 3.214027 3 C px 126 2.989976 6 C px
48 2.913768 2 C px 81 -2.426151 3 C px
184 -2.379581 8 H s 214 2.379124 11 H s
65 2.071114 2 C dyz 53 -2.012632 2 C py
Vector 120 Occ=0.000000D+00 E= 1.108015D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.871175 3 C s 78 -2.906285 3 C py
72 -2.141891 3 C s 77 2.118659 3 C px
6 -1.899795 1 Cl s 150 -1.898859 7 Cl s
79 -1.874228 3 C pz 80 1.880663 3 C s
51 1.733430 2 C s 129 1.714267 6 C s
Vector 121 Occ=0.000000D+00 E= 1.116621D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.718579 3 C s 22 2.639059 1 Cl s
166 2.641193 7 Cl s 51 -2.571997 2 C s
129 -2.566400 6 C s 76 2.214247 3 C s
95 -2.211450 3 C dzz 47 -2.121889 2 C s
125 -2.127893 6 C s 63 2.010285 2 C dxz
Vector 122 Occ=0.000000D+00 E= 1.146113D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.195783 2 C s 129 -7.187433 6 C s
6 -3.580500 1 Cl s 150 3.584246 7 Cl s
126 -2.709319 6 C px 50 -2.687416 2 C pz
79 -1.954422 3 C pz 83 1.939371 3 C pz
49 -1.680958 2 C py 127 1.580931 6 C py
Vector 123 Occ=0.000000D+00 E= 1.212782D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.262983 2 C s 129 -3.216079 6 C s
48 3.084525 2 C px 126 3.012408 6 C px
77 2.773610 3 C px 125 -2.322989 6 C s
47 2.265235 2 C s 90 1.690255 3 C dxx
63 1.662702 2 C dxz 78 1.601505 3 C py
Vector 124 Occ=0.000000D+00 E= 1.219053D+00
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.963071 3 C s 47 5.459169 2 C s
125 5.420751 6 C s 129 -5.001863 6 C s
51 -4.952543 2 C s 61 -3.531304 2 C dxx
43 -3.426567 2 C s 121 -3.423804 6 C s
139 -3.178598 6 C dxx 94 2.906310 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.225711D+00
MO Center= -6.2D-01, 8.6D-01, 5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.726303 3 C px 43 2.205821 2 C s
121 -2.210948 6 C s 125 2.198440 6 C s
47 -2.184919 2 C s 79 1.932911 3 C pz
144 -1.935726 6 C dzz 61 1.748204 2 C dxx
64 1.716579 2 C dyy 139 -1.665357 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.271034D+00
MO Center= -5.0D-01, 6.9D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.438182 3 C s 47 -2.831051 2 C s
125 -2.841319 6 C s 22 -2.653910 1 Cl s
166 -2.652249 7 Cl s 90 2.600447 3 C dxx
72 2.540381 3 C s 98 -2.384072 4 H s
108 -2.373467 5 H s 51 2.333944 2 C s
Vector 127 Occ=0.000000D+00 E= 1.275829D+00
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.667742 6 C s 51 3.633711 2 C s
80 -3.170424 3 C s 184 -2.488361 8 H s
214 -2.493669 11 H s 193 2.066922 9 H s
203 2.067911 10 H s 183 -1.982263 8 H s
213 -1.986332 11 H s 78 -1.876345 3 C py
Vector 128 Occ=0.000000D+00 E= 1.285156D+00
MO Center= -6.4D-01, 8.7D-01, 5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.963411 2 C s 125 -4.959374 6 C s
98 -2.864537 4 H s 108 2.872561 5 H s
43 -2.650754 2 C s 121 2.645282 6 C s
82 2.102317 3 C py 6 -1.961415 1 Cl s
64 -1.967376 2 C dyy 79 -1.950723 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.305961D+00
MO Center= -4.7D-01, 6.4D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.779915 3 C s 129 -13.204333 6 C s
51 -12.574948 2 C s 76 -5.182501 3 C s
72 3.432133 3 C s 121 -3.178477 6 C s
43 -3.046981 2 C s 93 2.362892 3 C dyy
130 2.317451 6 C px 90 2.206941 3 C dxx
Vector 130 Occ=0.000000D+00 E= 1.307512D+00
MO Center= -3.3D-01, 4.7D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.439179 2 C s 129 -9.644466 6 C s
47 -6.678672 2 C s 125 6.576101 6 C s
49 -3.408261 2 C py 52 3.109629 2 C px
77 -3.104880 3 C px 183 -3.103291 8 H s
213 3.021532 11 H s 64 2.549202 2 C dyy
Vector 131 Occ=0.000000D+00 E= 1.370937D+00
MO Center= -5.9D-01, 7.4D-01, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.992961 3 C s 47 -11.647318 2 C s
125 -11.104000 6 C s 80 6.922397 3 C s
72 -6.811636 3 C s 95 -5.590175 3 C dzz
93 -5.075868 3 C dyy 90 -5.047363 3 C dxx
43 3.440129 2 C s 121 3.375459 6 C s
Vector 132 Occ=0.000000D+00 E= 1.372189D+00
MO Center= -3.3D-01, 5.1D-01, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -10.194605 6 C s 47 9.562480 2 C s
129 -9.541495 6 C s 51 9.388811 2 C s
22 -3.716299 1 Cl s 166 3.701477 7 Cl s
97 2.745979 4 H s 107 -2.640808 5 H s
214 2.493159 11 H s 184 -2.470683 8 H s
Vector 133 Occ=0.000000D+00 E= 1.413069D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.025107 3 C s 93 -3.109925 3 C dyy
80 2.884413 3 C s 90 -2.454649 3 C dxx
72 -2.416397 3 C s 92 2.296744 3 C dxz
141 2.264978 6 C dxz 98 -2.230376 4 H s
108 -2.212764 5 H s 48 -2.073601 2 C px
Vector 134 Occ=0.000000D+00 E= 1.414897D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.805810 2 C s 129 -14.819374 6 C s
22 -3.311319 1 Cl s 166 3.320925 7 Cl s
81 3.197102 3 C px 97 -2.987545 4 H s
107 2.988574 5 H s 184 -2.790979 8 H s
214 2.801716 11 H s 82 2.437609 3 C py
Vector 135 Occ=0.000000D+00 E= 1.446986D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.214343 2 C s 125 -8.197471 6 C s
51 -4.100265 2 C s 129 4.103364 6 C s
61 -3.755878 2 C dxx 43 -3.248382 2 C s
121 3.246076 6 C s 144 2.917141 6 C dzz
193 2.842285 9 H s 203 -2.848871 10 H s
Vector 136 Occ=0.000000D+00 E= 1.461096D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.469016 3 C s 76 -7.317745 3 C s
51 -6.524408 2 C s 129 -6.513709 6 C s
95 3.154634 3 C dzz 72 3.094860 3 C s
64 -2.900345 2 C dyy 91 -2.864518 3 C dxy
183 2.847824 8 H s 213 2.841574 11 H s
Vector 137 Occ=0.000000D+00 E= 1.502883D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.323875 3 C s 76 -9.557992 3 C s
47 6.931310 2 C s 125 6.943160 6 C s
72 6.217506 3 C s 93 4.056561 3 C dyy
78 3.732532 3 C py 95 3.706882 3 C dzz
97 -3.698967 4 H s 107 -3.702155 5 H s
Vector 138 Occ=0.000000D+00 E= 1.616102D+00
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.135145 1 Cl s 150 12.137511 7 Cl s
22 -7.418405 1 Cl s 166 -7.419388 7 Cl s
51 4.791398 2 C s 129 4.783538 6 C s
37 -3.757584 1 Cl dzz 179 -3.732932 7 Cl dyy
181 -3.708419 7 Cl dzz 32 -3.656800 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.644815D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.785688 1 Cl s 150 -11.786243 7 Cl s
22 -5.960071 1 Cl s 166 5.959765 7 Cl s
51 5.760502 2 C s 129 -5.763942 6 C s
47 -4.080713 2 C s 125 4.085532 6 C s
37 -3.620973 1 Cl dzz 179 3.589667 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.107907D+00
MO Center= 2.6D-01, -3.5D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.388070 3 C s 162 -1.401948 7 Cl pz
17 -1.250284 1 Cl py 22 -1.255109 1 Cl s
166 -1.253263 7 Cl s 159 1.236403 7 Cl pz
14 1.108164 1 Cl py 165 0.913852 7 Cl pz
16 0.872166 1 Cl px 13 -0.767877 1 Cl px
Vector 141 Occ=0.000000D+00 E= 2.119701D+00
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.517568 1 Cl py 14 -1.338577 1 Cl py
162 -1.169772 7 Cl pz 47 1.067551 2 C s
125 -1.066738 6 C s 159 1.040364 7 Cl pz
20 -0.992806 1 Cl py 160 0.975977 7 Cl px
157 -0.853806 7 Cl px 185 0.852550 8 H s
Vector 142 Occ=0.000000D+00 E= 2.151689D+00
MO Center= 2.5D-01, -3.5D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.523967 3 C s 22 -2.238557 1 Cl s
166 -2.242817 7 Cl s 76 -2.149884 3 C s
160 -1.271092 7 Cl px 157 1.105104 7 Cl px
54 -1.093967 2 C pz 72 1.037715 3 C s
6 0.929439 1 Cl s 150 0.932147 7 Cl s
Vector 143 Occ=0.000000D+00 E= 2.158475D+00
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.180809 2 C s 129 -2.176118 6 C s
16 -1.506035 1 Cl px 13 1.296380 1 Cl px
161 -1.164464 7 Cl py 185 -1.081691 8 H s
215 1.082592 11 H s 158 1.002711 7 Cl py
19 0.997288 1 Cl px 160 -0.836220 7 Cl px
Vector 144 Occ=0.000000D+00 E= 2.174334D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.838884 3 C s 22 -1.565804 1 Cl s
166 -1.561547 7 Cl s 129 -1.194349 6 C s
51 -1.178106 2 C s 76 -0.919243 3 C s
131 -0.892276 6 C py 16 0.876719 1 Cl px
195 0.872430 9 H s 205 0.873425 10 H s
Vector 145 Occ=0.000000D+00 E= 2.199280D+00
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993145 2 C s 129 -2.982041 6 C s
82 1.277727 3 C py 83 -1.085807 3 C pz
99 -0.891618 4 H s 109 0.893012 5 H s
98 -0.858280 4 H s 108 0.860041 5 H s
79 -0.830122 3 C pz 81 0.793361 3 C px
Vector 146 Occ=0.000000D+00 E= 2.231299D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.964107 2 C s 125 -2.953638 6 C s
6 -1.139573 1 Cl s 150 1.137357 7 Cl s
43 -1.074447 2 C s 121 1.071393 6 C s
27 -0.971133 1 Cl dxy 126 0.848794 6 C px
172 0.831211 7 Cl dxz 61 -0.815546 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.234694D+00
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.099169 3 C s 76 3.815439 3 C s
125 -2.693925 6 C s 47 -2.664821 2 C s
51 -1.672522 2 C s 129 -1.669656 6 C s
72 -1.445300 3 C s 18 -1.292053 1 Cl pz
161 -1.289036 7 Cl py 93 -0.999547 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.241105D+00
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.068743 3 C s 76 5.948477 3 C s
129 -2.918823 6 C s 47 -2.904124 2 C s
51 -2.912998 2 C s 125 -2.886625 6 C s
72 -1.541371 3 C s 27 1.228572 1 Cl dxy
126 1.089097 6 C px 33 -0.918921 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.288306D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.569158 2 C s 129 -2.570484 6 C s
22 -1.657407 1 Cl s 166 1.657127 7 Cl s
18 1.430371 1 Cl pz 131 1.248899 6 C py
15 -1.051263 1 Cl pz 52 0.901724 2 C px
54 -0.884656 2 C pz 161 -0.875600 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.314201D+00
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.610771 2 C s 129 -2.606468 6 C s
83 -1.367929 3 C pz 82 1.343466 3 C py
99 -0.964688 4 H s 109 0.965540 5 H s
183 0.824091 8 H s 213 -0.824830 11 H s
28 0.809839 1 Cl dxz 171 0.800183 7 Cl dxy
Vector 151 Occ=0.000000D+00 E= 2.342707D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.490002 6 C s 51 1.478955 2 C s
52 1.258249 2 C px 132 1.205357 6 C pz
184 -0.938731 8 H s 214 0.938901 11 H s
30 -0.884411 1 Cl dyz 185 -0.835401 8 H s
215 0.834910 11 H s 36 0.819771 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.368183D+00
MO Center= 1.4D-01, -1.9D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.522949 3 C s 80 4.463511 3 C s
51 -3.608984 2 C s 129 -3.610617 6 C s
72 -2.159813 3 C s 78 -1.583496 3 C py
47 -1.338807 2 C s 125 -1.341702 6 C s
95 -1.330779 3 C dzz 97 1.313106 4 H s
Vector 153 Occ=0.000000D+00 E= 2.407835D+00
MO Center= 5.8D-02, -7.8D-02, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.168135 3 C s 76 -2.914094 3 C s
51 -2.533301 2 C s 129 -2.528931 6 C s
47 2.297735 2 C s 125 2.297509 6 C s
6 -1.474998 1 Cl s 150 -1.474954 7 Cl s
22 -1.084279 1 Cl s 131 -1.088464 6 C py
Vector 154 Occ=0.000000D+00 E= 2.525262D+00
MO Center= 8.1D-02, -1.2D-01, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.505598 1 Cl s 150 -4.485567 7 Cl s
47 -3.528553 2 C s 125 3.519569 6 C s
51 -2.616587 2 C s 129 2.590762 6 C s
50 1.776289 2 C pz 127 -1.509002 6 C py
35 -1.162886 1 Cl dyy 5 -1.103559 1 Cl s
Vector 155 Occ=0.000000D+00 E= 2.535598D+00
MO Center= 1.5D-01, -1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.817603 2 C s 129 -3.832073 6 C s
150 3.595374 7 Cl s 6 3.570833 1 Cl s
22 2.003891 1 Cl s 166 2.005153 7 Cl s
50 1.533662 2 C pz 183 -1.492848 8 H s
213 -1.495591 11 H s 128 -1.195126 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.560549D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.002802 3 C s 80 -3.154589 3 C s
6 -2.845802 1 Cl s 150 -2.846100 7 Cl s
193 2.665961 9 H s 203 2.667562 10 H s
51 1.915727 2 C s 129 1.913521 6 C s
127 -1.427710 6 C py 72 -1.377640 3 C s
Vector 157 Occ=0.000000D+00 E= 2.600227D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.992431 2 C s 125 -4.011671 6 C s
213 1.959868 11 H s 183 -1.948600 8 H s
97 -1.876742 4 H s 107 1.877157 5 H s
150 1.817596 7 Cl s 6 -1.808098 1 Cl s
78 1.760752 3 C py 79 -1.746270 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.621600D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.678112 3 C s 51 -6.498173 2 C s
129 -6.498088 6 C s 76 -4.306013 3 C s
47 3.382660 2 C s 125 3.374071 6 C s
183 -2.828401 8 H s 213 -2.823386 11 H s
97 2.349150 4 H s 107 2.351074 5 H s
Vector 159 Occ=0.000000D+00 E= 2.678542D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.311963 2 C s 129 -4.316011 6 C s
193 3.366426 9 H s 203 -3.362881 10 H s
48 2.123175 2 C px 127 1.461189 6 C py
97 -1.436571 4 H s 107 1.442105 5 H s
43 -1.381203 2 C s 121 1.382933 6 C s
Vector 160 Occ=0.000000D+00 E= 2.762844D+00
MO Center= -6.4D-01, 8.8D-01, 5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.203775 5 H s 97 2.156423 4 H s
80 2.014419 3 C s 76 -1.765885 3 C s
203 1.389264 10 H s 193 1.354909 9 H s
78 -1.140055 3 C py 51 1.027408 2 C s
129 1.017456 6 C s 125 -0.858362 6 C s
Vector 161 Occ=0.000000D+00 E= 2.766635D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.281397 4 H s 107 -2.237788 5 H s
79 2.097002 3 C pz 193 1.435289 9 H s
203 -1.410849 10 H s 6 1.396623 1 Cl s
150 -1.399080 7 Cl s 78 -1.157920 3 C py
129 0.850198 6 C s 51 -0.832046 2 C s
Vector 162 Occ=0.000000D+00 E= 2.841776D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.951944 2 C s 129 -2.950586 6 C s
183 -2.711520 8 H s 213 2.709696 11 H s
47 2.603242 2 C s 125 -2.608717 6 C s
48 2.447875 2 C px 97 2.019989 4 H s
107 -2.017612 5 H s 193 1.948916 9 H s
Vector 163 Occ=0.000000D+00 E= 2.906380D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.951426 3 C s 193 -2.130704 9 H s
203 -2.135875 10 H s 47 1.684606 2 C s
125 1.684160 6 C s 97 -0.838993 4 H s
107 -0.833673 5 H s 76 0.741533 3 C s
22 -0.717552 1 Cl s 166 -0.717525 7 Cl s
Vector 164 Occ=0.000000D+00 E= 3.062165D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.020685 4 H s 107 -2.022180 5 H s
79 1.931404 3 C pz 193 -1.715628 9 H s
203 1.715274 10 H s 128 -1.450057 6 C pz
132 1.228331 6 C pz 83 -1.152381 3 C pz
78 -1.078367 3 C py 183 1.054602 8 H s
Vector 165 Occ=0.000000D+00 E= 3.082011D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.146665 8 H s 213 2.149591 11 H s
128 1.153270 6 C pz 47 -1.106346 2 C s
125 -1.109979 6 C s 141 1.077240 6 C dxz
97 1.069448 4 H s 107 1.066653 5 H s
64 -0.927765 2 C dyy 22 -0.916611 1 Cl s
Vector 166 Occ=0.000000D+00 E= 3.135542D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.539037 3 C s 76 3.156531 3 C s
47 -2.754769 2 C s 125 -2.765133 6 C s
51 -2.298740 2 C s 129 -2.290711 6 C s
97 1.219026 4 H s 107 1.219124 5 H s
78 -1.119087 3 C py 6 1.053524 1 Cl s
Vector 167 Occ=0.000000D+00 E= 3.149297D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.019818 2 C s 125 -2.009643 6 C s
50 1.655252 2 C pz 77 1.371353 3 C px
126 1.236987 6 C px 78 1.099941 3 C py
128 1.038025 6 C pz 82 -1.021249 3 C py
81 -0.971734 3 C px 213 0.958050 11 H s
Vector 168 Occ=0.000000D+00 E= 3.184788D+00
MO Center= -2.3D-01, 3.0D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.808431 11 H s 49 1.784401 2 C py
183 1.792990 8 H s 126 1.714141 6 C px
77 1.678318 3 C px 18 1.375435 1 Cl pz
79 1.227024 3 C pz 50 1.209687 2 C pz
127 -1.125995 6 C py 161 -1.062303 7 Cl py
Vector 169 Occ=0.000000D+00 E= 3.191019D+00
MO Center= -2.1D-01, 3.1D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.511433 3 C s 51 -1.747883 2 C s
129 -1.744360 6 C s 50 -1.672222 2 C pz
46 -1.501161 2 C pz 126 1.304876 6 C px
18 -1.289763 1 Cl pz 43 -1.208123 2 C s
121 -1.203006 6 C s 123 -1.168050 6 C py
Vector 170 Occ=0.000000D+00 E= 3.252387D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.842375 2 C s 125 -3.842249 6 C s
193 3.083625 9 H s 203 -3.081791 10 H s
43 -2.625822 2 C s 121 2.623323 6 C s
61 -2.274287 2 C dxx 144 1.926719 6 C dzz
183 1.933674 8 H s 213 -1.928960 11 H s
Vector 171 Occ=0.000000D+00 E= 3.272788D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.305168 3 C s 80 -3.467124 3 C s
129 2.746503 6 C s 51 2.729447 2 C s
47 -2.561683 2 C s 125 -2.568110 6 C s
78 -1.551902 3 C py 62 -1.279737 2 C dxy
49 -1.227201 2 C py 126 1.184671 6 C px
Vector 172 Occ=0.000000D+00 E= 3.301771D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.422822 2 C s 125 -2.412377 6 C s
78 1.860798 3 C py 77 1.448194 3 C px
140 1.326971 6 C dxy 65 1.259981 2 C dyz
97 -1.263186 4 H s 107 1.262936 5 H s
79 -1.250422 3 C pz 141 -1.130394 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.319583D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.816540 3 C s 51 -2.526629 2 C s
129 -2.514310 6 C s 94 -1.253255 3 C dyz
48 1.008260 2 C px 141 -0.910812 6 C dxz
126 -0.890034 6 C px 62 0.827866 2 C dxy
78 0.779613 3 C py 135 0.716552 6 C dxz
Vector 174 Occ=0.000000D+00 E= 3.335074D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.012193 2 C s 129 -4.012901 6 C s
47 -1.811343 2 C s 125 1.807621 6 C s
79 -1.640756 3 C pz 77 -1.546358 3 C px
81 1.526773 3 C px 141 -1.377977 6 C dxz
49 -1.235773 2 C py 126 -1.175373 6 C px
Vector 175 Occ=0.000000D+00 E= 3.378913D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.655051 2 C s 129 -3.660433 6 C s
193 2.136661 9 H s 203 -2.132369 10 H s
79 -1.803388 3 C pz 77 -1.788921 3 C px
124 1.763191 6 C pz 128 1.769191 6 C pz
183 -1.724464 8 H s 213 1.717472 11 H s
Vector 176 Occ=0.000000D+00 E= 3.393278D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.633659 3 C s 183 1.839600 8 H s
213 1.845695 11 H s 72 -1.747442 3 C s
97 1.457847 4 H s 107 1.458947 5 H s
95 -1.321996 3 C dzz 128 1.307721 6 C pz
78 -1.229946 3 C py 63 -1.173759 2 C dxz
Vector 177 Occ=0.000000D+00 E= 3.437706D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.914159 3 C px 183 -2.493343 8 H s
213 2.495037 11 H s 47 2.429148 2 C s
125 -2.418116 6 C s 78 1.917719 3 C py
43 1.584063 2 C s 121 -1.585982 6 C s
90 1.570378 3 C dxx 94 -1.558483 3 C dyz
Vector 178 Occ=0.000000D+00 E= 3.441284D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.879603 3 C s 126 2.543509 6 C px
72 2.295827 3 C s 49 -2.028425 2 C py
97 -2.037917 4 H s 107 -2.030178 5 H s
47 -1.756189 2 C s 125 -1.760605 6 C s
51 1.748634 2 C s 129 1.735175 6 C s
Vector 179 Occ=0.000000D+00 E= 3.481049D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.933277 3 C dxy 80 2.149819 3 C s
76 1.631882 3 C s 85 -1.544118 3 C dxy
125 -1.501974 6 C s 47 -1.474654 2 C s
140 1.463129 6 C dxy 65 -1.171109 2 C dyz
94 -0.928872 3 C dyz 50 -0.914755 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.488231D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.374410 2 C s 129 -4.382371 6 C s
47 -1.568994 2 C s 125 1.556160 6 C s
140 1.418184 6 C dxy 193 1.412663 9 H s
203 -1.412406 10 H s 63 -1.135375 2 C dxz
141 1.021287 6 C dxz 126 -0.971328 6 C px
Vector 181 Occ=0.000000D+00 E= 3.503828D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.124958 3 C dxz 97 1.847050 4 H s
107 1.833430 5 H s 72 -1.787913 3 C s
93 -1.773455 3 C dyy 141 1.515641 6 C dxz
86 -1.346301 3 C dxz 64 -1.217610 2 C dyy
43 -1.184824 2 C s 121 -1.183934 6 C s
Vector 182 Occ=0.000000D+00 E= 3.571184D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.832722 5 H s 97 3.811820 4 H s
75 2.603067 3 C pz 92 -2.219863 3 C dxz
47 -2.095949 2 C s 125 2.088366 6 C s
93 -1.956231 3 C dyy 79 1.944312 3 C pz
95 1.930406 3 C dzz 74 -1.833795 3 C py
Vector 183 Occ=0.000000D+00 E= 3.578107D+00
MO Center= -3.3D-01, 4.4D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.164986 9 H s 203 3.158006 10 H s
143 -2.273908 6 C dyz 76 2.242900 3 C s
95 -2.229962 3 C dzz 61 -2.160462 2 C dxx
94 2.161469 3 C dyz 72 -2.062756 3 C s
48 1.780564 2 C px 44 1.658012 2 C px
Vector 184 Occ=0.000000D+00 E= 3.691880D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.451847 3 C s 51 -5.158012 2 C s
129 -5.159358 6 C s 98 -1.236862 4 H s
108 -1.234938 5 H s 122 -1.223897 6 C px
91 -1.134682 3 C dxy 74 1.127898 3 C py
130 1.131491 6 C px 45 1.099514 2 C py
Vector 185 Occ=0.000000D+00 E= 3.753310D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.592465 3 C s 51 -1.822113 2 C s
129 -1.830100 6 C s 76 0.795902 3 C s
217 0.575614 11 H py 63 0.566800 2 C dxz
57 -0.529987 2 C dxz 65 -0.512148 2 C dyz
198 -0.509661 9 H pz 201 0.482650 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.767088D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.563494 6 C s 51 1.551274 2 C s
128 1.464922 6 C pz 47 1.402350 2 C s
125 -1.408238 6 C s 48 1.314379 2 C px
79 -1.297898 3 C pz 52 0.948135 2 C px
184 -0.872636 8 H s 214 0.874799 11 H s
Vector 187 Occ=0.000000D+00 E= 3.784799D+00
MO Center= -4.9D-01, 6.6D-01, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.987856 2 C s 125 -0.986641 6 C s
141 -0.783238 6 C dxz 140 -0.571450 6 C dxy
62 0.568212 2 C dxy 124 -0.552277 6 C pz
51 -0.542315 2 C s 129 0.538565 6 C s
183 0.531745 8 H s 213 -0.528960 11 H s
Vector 188 Occ=0.000000D+00 E= 3.818559D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.734462 3 C s 51 -1.971054 2 C s
129 -1.961593 6 C s 97 -1.241532 4 H s
107 -1.241274 5 H s 72 1.129067 3 C s
78 1.117355 3 C py 76 -1.063614 3 C s
95 1.034389 3 C dzz 98 -0.923044 4 H s
Vector 189 Occ=0.000000D+00 E= 3.834675D+00
MO Center= -7.3D-01, 1.0D+00, 6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.734222 2 C s 129 -1.739182 6 C s
83 1.089583 3 C pz 193 -0.940253 9 H s
203 0.939026 10 H s 78 -0.826522 3 C py
98 0.824837 4 H s 108 -0.826188 5 H s
183 -0.798073 8 H s 213 0.799468 11 H s
Vector 190 Occ=0.000000D+00 E= 3.864106D+00
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.399170 3 C s 6 -0.599453 1 Cl s
150 -0.598965 7 Cl s 128 0.591156 6 C pz
100 -0.581458 4 H px 110 0.569417 5 H px
113 -0.549227 5 H px 86 -0.496665 3 C dxz
72 0.472711 3 C s 50 -0.468954 2 C pz
Vector 191 Occ=0.000000D+00 E= 3.937829D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.072587 2 C s 129 -4.063149 6 C s
47 -1.582796 2 C s 125 1.581191 6 C s
79 -1.286282 3 C pz 126 -1.282822 6 C px
48 -1.263100 2 C px 81 1.251205 3 C px
82 1.170543 3 C py 49 -0.898667 2 C py
Vector 192 Occ=0.000000D+00 E= 3.943315D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.648985 3 C s 50 -1.221429 2 C pz
127 -0.935052 6 C py 72 -0.795564 3 C s
6 -0.703404 1 Cl s 150 -0.700009 7 Cl s
128 0.670690 6 C pz 93 -0.603260 3 C dyy
220 0.604887 11 H py 201 0.601218 9 H pz
Vector 193 Occ=0.000000D+00 E= 3.949087D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.405035 6 C py 50 -1.315623 2 C pz
6 -1.267579 1 Cl s 150 1.268710 7 Cl s
51 1.091607 2 C s 47 1.082171 2 C s
125 -1.087262 6 C s 129 -1.087346 6 C s
48 0.713899 2 C px 220 -0.655579 11 H py
Vector 194 Occ=0.000000D+00 E= 4.002622D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.502477 3 C s 47 -2.097775 2 C s
125 -2.092359 6 C s 126 1.209732 6 C px
72 -1.125120 3 C s 80 -1.033314 3 C s
78 -1.024646 3 C py 48 -0.928264 2 C px
51 0.865316 2 C s 129 0.865944 6 C s
Vector 195 Occ=0.000000D+00 E= 4.066169D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.240988 2 C s 129 -5.242691 6 C s
22 -1.964729 1 Cl s 166 1.966435 7 Cl s
47 1.849435 2 C s 125 -1.847438 6 C s
122 -1.312065 6 C px 193 -1.263710 9 H s
203 1.265788 10 H s 184 -1.087816 8 H s
Vector 196 Occ=0.000000D+00 E= 4.104315D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.020481 3 C s 76 3.770968 3 C s
78 -1.530282 3 C py 72 -1.336158 3 C s
6 -1.319198 1 Cl s 150 -1.313616 7 Cl s
77 1.113556 3 C px 79 -0.989181 3 C pz
51 -0.961230 2 C s 95 -0.956782 3 C dzz
Vector 197 Occ=0.000000D+00 E= 4.107772D+00
MO Center= -7.6D-01, 1.0D+00, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.655746 2 C s 129 -1.662378 6 C s
77 1.372947 3 C px 22 -1.052019 1 Cl s
166 1.052139 7 Cl s 150 -1.043624 7 Cl s
6 1.033508 1 Cl s 73 -0.902634 3 C px
47 0.818152 2 C s 125 -0.819122 6 C s
Vector 198 Occ=0.000000D+00 E= 4.312484D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.543612 1 Cl s 150 5.544996 7 Cl s
51 3.941498 2 C s 22 -3.917085 1 Cl s
129 3.935557 6 C s 166 -3.916771 7 Cl s
5 2.705456 1 Cl s 149 2.705862 7 Cl s
37 -2.112535 1 Cl dzz 179 -2.075282 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.393092D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.677096 1 Cl s 150 -8.681376 7 Cl s
5 4.668493 1 Cl s 149 -4.670392 7 Cl s
32 -3.236595 1 Cl dxx 35 -3.221865 1 Cl dyy
176 3.228605 7 Cl dxx 181 3.193481 7 Cl dzz
179 3.166926 7 Cl dyy 37 -3.126507 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.402132D+00
MO Center= 3.2D-03, -5.1D-03, -4.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.785916 1 Cl s 150 6.779677 7 Cl s
5 3.594850 1 Cl s 149 3.591244 7 Cl s
32 -2.544429 1 Cl dxx 35 -2.551483 1 Cl dyy
176 -2.540647 7 Cl dxx 181 -2.491104 7 Cl dzz
179 -2.458543 7 Cl dyy 37 -2.401821 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.633141D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.426821 2 C s 129 -5.437458 6 C s
22 -1.904179 1 Cl s 166 1.904533 7 Cl s
73 1.378724 3 C px 122 1.077087 6 C px
184 -0.991435 8 H s 214 0.993771 11 H s
77 0.926602 3 C px 45 0.874634 2 C py
Vector 202 Occ=0.000000D+00 E= 4.736608D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.064123 3 C s 51 -3.902475 2 C s
129 -3.887891 6 C s 76 -1.704933 3 C s
72 1.476601 3 C s 47 1.228626 2 C s
125 1.232927 6 C s 90 1.189609 3 C dxx
93 1.020112 3 C dyy 95 0.969528 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.848835D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.874346 8 H s 213 -0.873800 11 H s
52 0.863837 2 C px 124 -0.857960 6 C pz
214 0.741444 11 H s 51 0.737588 2 C s
184 -0.740523 8 H s 129 -0.728490 6 C s
132 0.723432 6 C pz 135 -0.679689 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.871941D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.123983 3 C s 44 -0.958115 2 C px
193 -0.959478 9 H s 203 -0.957676 10 H s
76 -0.925639 3 C s 124 0.865173 6 C pz
22 -0.846996 1 Cl s 166 -0.845411 7 Cl s
72 0.807843 3 C s 92 -0.800937 3 C dxz
Vector 205 Occ=0.000000D+00 E= 4.917811D+00
MO Center= -8.7D-01, 1.2D+00, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.199459 2 C s 129 -2.199890 6 C s
75 1.193342 3 C pz 82 1.156273 3 C py
97 1.026444 4 H s 107 -1.025682 5 H s
98 -1.017029 4 H s 108 1.016758 5 H s
83 -0.972619 3 C pz 112 0.867018 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.588677D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.323737 2 C s 125 -6.330008 6 C s
43 4.250245 2 C s 121 -4.253196 6 C s
136 2.270690 6 C dyy 138 2.274569 6 C dzz
55 -2.258922 2 C dxx 58 -2.266656 2 C dyy
60 -2.270123 2 C dzz 133 2.255824 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.607923D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.597789 2 C s 125 4.595180 6 C s
43 4.254574 2 C s 121 4.253692 6 C s
72 2.697154 3 C s 76 2.596869 3 C s
133 -2.123730 6 C dxx 55 -2.109208 2 C dxx
58 -2.112137 2 C dyy 60 -2.105145 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.668212D+00
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.849088 3 C s 72 5.431602 3 C s
47 -3.462497 2 C s 125 -3.453046 6 C s
87 -2.947887 3 C dyy 89 -2.953883 3 C dzz
84 -2.922402 3 C dxx 95 -2.749347 3 C dzz
93 -2.700885 3 C dyy 90 -2.606029 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415522D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.767527 1 Cl s 150 3.773918 7 Cl s
5 3.401132 1 Cl s 149 3.406771 7 Cl s
3 -2.220926 1 Cl s 147 -2.224595 7 Cl s
26 -1.850117 1 Cl dxx 29 -1.848544 1 Cl dyy
31 -1.857298 1 Cl dzz 170 -1.854921 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416849D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.764288 1 Cl s 150 -3.758226 7 Cl s
5 3.464086 1 Cl s 149 -3.458425 7 Cl s
3 -2.224743 1 Cl s 147 2.221074 7 Cl s
26 -1.864311 1 Cl dxx 29 -1.866565 1 Cl dyy
31 -1.869874 1 Cl dzz 170 1.862736 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.579939D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.161047 7 Cl pz 153 2.143588 7 Cl pz
11 2.092059 1 Cl py 8 2.075094 1 Cl py
159 -1.538895 7 Cl pz 14 -1.489255 1 Cl py
10 -1.214192 1 Cl px 7 -1.204432 1 Cl px
13 0.864778 1 Cl px 154 -0.865922 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586264D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.380665 1 Cl py 8 2.362591 1 Cl py
156 -1.901227 7 Cl pz 153 -1.886903 7 Cl pz
14 -1.701254 1 Cl py 154 1.478826 7 Cl px
151 1.467500 7 Cl px 159 1.359537 7 Cl pz
157 -1.055979 7 Cl px 17 0.935850 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597124D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.374941 1 Cl px 7 2.359287 1 Cl px
13 -1.712060 1 Cl px 154 1.622040 7 Cl px
151 1.611173 7 Cl px 155 1.597667 7 Cl py
152 1.587253 7 Cl py 157 -1.167831 7 Cl px
158 -1.153067 7 Cl py 16 0.972193 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.598469D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.978901 3 C s 154 -2.098278 7 Cl px
151 -2.084425 7 Cl px 10 2.051157 1 Cl px
7 2.037750 1 Cl px 157 1.510836 7 Cl px
13 -1.478371 1 Cl px 11 1.262344 1 Cl py
8 1.253974 1 Cl py 155 -1.203684 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.692333D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.454822 1 Cl pz 12 2.448990 1 Cl pz
152 2.057802 7 Cl py 155 2.052828 7 Cl py
15 -1.913734 1 Cl pz 158 -1.605433 7 Cl py
18 1.420697 1 Cl pz 161 1.197310 7 Cl py
80 -1.112853 3 C s 153 -1.099853 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.721829D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.529764 1 Cl pz 12 2.517879 1 Cl pz
15 -2.001380 1 Cl pz 152 -1.882443 7 Cl py
155 -1.873306 7 Cl py 47 -1.857394 2 C s
125 1.859274 6 C s 18 1.539064 1 Cl pz
158 1.493058 7 Cl py 153 1.291202 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.473295D+01
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.380694 3 C s 47 4.341444 2 C s
125 4.349675 6 C s 72 3.554465 3 C s
43 3.419732 2 C s 121 3.424330 6 C s
68 -2.656572 3 C s 39 -2.564797 2 C s
117 -2.568594 6 C s 90 -1.732001 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498315D+01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.536703 2 C s 125 -7.532630 6 C s
43 3.579994 2 C s 121 -3.576034 6 C s
39 -3.194395 2 C s 117 3.191816 6 C s
61 -2.392224 2 C dxx 142 2.388751 6 C dyy
66 -2.264862 2 C dzz 144 2.199921 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.541974D+01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.826469 3 C s 47 -5.405627 2 C s
125 -5.403118 6 C s 72 3.834490 3 C s
68 -3.680596 3 C s 95 -2.786437 3 C dzz
93 -2.737733 3 C dyy 90 -2.649478 3 C dxx
87 -2.253429 3 C dyy 89 -2.258412 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211359D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.397927 1 Cl s 146 1.400748 7 Cl s
3 -1.247225 1 Cl s 147 -1.249743 7 Cl s
1 -1.098632 1 Cl s 145 -1.100849 7 Cl s
6 0.848439 1 Cl s 150 0.850181 7 Cl s
5 0.760606 1 Cl s 149 0.762152 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211470D+02
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.400835 1 Cl s 146 -1.398014 7 Cl s
3 -1.250169 1 Cl s 147 1.247652 7 Cl s
1 -1.100867 1 Cl s 145 1.098650 7 Cl s
6 0.844089 1 Cl s 150 -0.842412 7 Cl s
5 0.775388 1 Cl s 149 -0.773843 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019705D+02
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653837 7 Cl s 145 0.411808 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019705D+02
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653837 1 Cl s 1 0.411808 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.049946D+01
MO Center= 8.4D-01, 8.3D-01, 6.3D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.563827 6 C s 117 0.454287 6 C s
125 0.057964 6 C s 38 -0.039123 2 C s
39 -0.031498 2 C s
Vector 4 Occ=1.000000D+00 E=-1.049941D+01
MO Center= -1.3D+00, -1.9D-01, -2.2D-01, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.563826 2 C s 39 0.454290 2 C s
47 0.057420 2 C s 116 0.039114 6 C s
117 0.031539 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044433D+01
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565128 3 C s 68 0.455119 3 C s
76 0.064647 3 C s
Vector 6 Occ=1.000000D+00 E=-9.777621D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609227 7 Cl s 147 0.502608 7 Cl s
146 -0.327669 7 Cl s 145 -0.121644 7 Cl s
4 -0.031052 1 Cl s 3 -0.025643 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777599D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609231 1 Cl s 3 0.502608 1 Cl s
2 -0.327669 1 Cl s 1 -0.121644 1 Cl s
148 0.031119 7 Cl s 147 0.025647 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513055D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.015707 7 Cl py 153 -0.563837 7 Cl pz
151 -0.407556 7 Cl px 155 0.272727 7 Cl py
156 -0.151393 7 Cl pz 154 -0.109433 7 Cl px
158 0.044479 7 Cl py
Vector 9 Occ=1.000000D+00 E=-7.513032D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.192116 1 Cl pz 12 0.320093 1 Cl pz
7 -0.304823 1 Cl px 10 -0.081849 1 Cl px
15 0.052180 1 Cl pz 8 -0.040207 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505121D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.087507 7 Cl pz 152 0.572258 7 Cl py
156 0.291979 7 Cl pz 155 0.153644 7 Cl py
151 -0.078270 7 Cl px 159 0.047329 7 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.505099D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.922980 1 Cl px 8 -0.787724 1 Cl py
10 0.247806 1 Cl px 11 -0.211494 1 Cl py
9 0.209464 1 Cl pz 12 0.056236 1 Cl pz
13 0.040185 1 Cl px 14 -0.034298 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503507D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.159656 7 Cl px 152 0.395986 7 Cl py
154 0.311290 7 Cl px 153 -0.124901 7 Cl pz
155 0.106295 7 Cl py 157 0.049635 7 Cl px
156 -0.033528 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.503485D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.945882 1 Cl py 7 0.756161 1 Cl px
11 0.253906 1 Cl py 9 0.225248 1 Cl pz
10 0.202978 1 Cl px 12 0.060464 1 Cl pz
14 0.040493 1 Cl py 13 0.032354 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.122751D+00
MO Center= -1.3D-02, 1.9D-02, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.372211 1 Cl s 149 0.372615 7 Cl s
4 -0.203827 1 Cl s 148 -0.204045 7 Cl s
43 0.202379 2 C s 121 0.202519 6 C s
72 0.158462 3 C s 6 0.116481 1 Cl s
150 0.116600 7 Cl s 3 -0.110930 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.098213D+00
MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.450277 1 Cl s 149 -0.450039 7 Cl s
4 -0.246078 1 Cl s 148 0.245944 7 Cl s
43 0.172745 2 C s 121 -0.172546 6 C s
6 0.146787 1 Cl s 150 -0.146700 7 Cl s
3 -0.134020 1 Cl s 147 0.133947 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.928054D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.335473 1 Cl s 149 0.335345 7 Cl s
72 -0.330281 3 C s 4 -0.181527 1 Cl s
148 -0.181456 7 Cl s 43 -0.152995 2 C s
121 -0.153047 6 C s 6 0.124227 1 Cl s
150 0.124174 7 Cl s 68 0.119512 3 C s
Vector 17 Occ=1.000000D+00 E=-9.015518D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.311685 2 C s 121 -0.311674 6 C s
5 -0.259806 1 Cl s 149 0.259788 7 Cl s
4 0.141590 1 Cl s 148 -0.141579 7 Cl s
6 -0.120625 1 Cl s 150 0.120627 7 Cl s
39 -0.102251 2 C s 117 0.102245 6 C s
Vector 18 Occ=1.000000D+00 E=-8.159053D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260989 3 C s 43 -0.219980 2 C s
121 -0.219968 6 C s 5 0.173286 1 Cl s
149 0.173362 7 Cl s 76 0.127239 3 C s
6 0.097745 1 Cl s 150 0.097796 7 Cl s
122 -0.096985 6 C px 18 -0.095708 1 Cl pz
Vector 19 Occ=1.000000D+00 E=-7.108599D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184582 2 C px 80 -0.182647 3 C s
193 -0.141803 9 H s 203 -0.141928 10 H s
40 0.125645 2 C px 123 -0.116362 6 C py
124 -0.114023 6 C pz 74 -0.110463 3 C py
48 0.108972 2 C px 16 0.106016 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.062059D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.165271 3 C pz 124 0.140065 6 C pz
45 -0.134408 2 C py 18 -0.129922 1 Cl pz
51 0.129813 2 C s 129 -0.129818 6 C s
160 -0.120626 7 Cl px 71 0.113551 3 C pz
97 -0.113459 4 H s 183 0.114012 8 H s
Vector 21 Occ=1.000000D+00 E=-6.653670D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212630 1 Cl pz 161 -0.167710 7 Cl py
162 0.163192 7 Cl pz 73 0.143488 3 C px
123 0.143716 6 C py 9 -0.134375 1 Cl pz
46 -0.131946 2 C pz 45 -0.127718 2 C py
122 -0.127497 6 C px 6 -0.116420 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.492143D-01
MO Center= 7.4D-02, -1.0D-01, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.247315 1 Cl pz 161 0.233494 7 Cl py
9 -0.156512 1 Cl pz 124 0.150175 6 C pz
152 -0.147290 7 Cl py 46 -0.145757 2 C pz
160 -0.132539 7 Cl px 45 0.119890 2 C py
6 -0.118265 1 Cl s 150 -0.117814 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.234305D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.195813 2 C px 16 0.166350 1 Cl px
122 0.155040 6 C px 48 0.148639 2 C px
160 0.140937 7 Cl px 73 -0.138052 3 C px
193 -0.131731 9 H s 203 0.131744 10 H s
40 0.129566 2 C px 7 -0.102104 1 Cl px
Vector 24 Occ=1.000000D+00 E=-6.020840D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.199457 7 Cl pz 17 0.177592 1 Cl py
80 -0.161951 3 C s 18 -0.154677 1 Cl pz
74 -0.143268 3 C py 153 -0.122852 7 Cl pz
97 -0.119752 4 H s 107 -0.119584 5 H s
45 0.116316 2 C py 78 -0.108987 3 C py
Vector 25 Occ=1.000000D+00 E=-5.778609D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.190092 3 C pz 18 0.180145 1 Cl pz
161 -0.177455 7 Cl py 97 -0.174456 4 H s
107 0.174538 5 H s 51 -0.161989 2 C s
129 0.162091 6 C s 79 0.144023 3 C pz
74 -0.141006 3 C py 71 0.131306 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.363604D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.413946 3 C s 160 0.374668 7 Cl px
17 -0.272675 1 Cl py 16 -0.262197 1 Cl px
163 0.225894 7 Cl px 151 -0.223462 7 Cl px
157 0.167488 7 Cl px 8 0.162742 1 Cl py
19 -0.162600 1 Cl px 20 -0.162397 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.251897D-01
MO Center= 1.1D-01, -1.6D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.352114 7 Cl px 17 0.290536 1 Cl py
16 0.239602 1 Cl px 163 0.218837 7 Cl px
151 -0.210487 7 Cl px 20 0.177828 1 Cl py
8 -0.173082 1 Cl py 157 0.158597 7 Cl px
19 0.150790 1 Cl px 7 -0.142946 1 Cl px
Vector 28 Occ=1.000000D+00 E=-4.999091D-01
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.347461 7 Cl pz 16 0.275776 1 Cl px
17 -0.271513 1 Cl py 165 0.222405 7 Cl pz
153 -0.208339 7 Cl pz 19 0.178941 1 Cl px
161 0.173391 7 Cl py 7 -0.165025 1 Cl px
20 -0.165061 1 Cl py 8 0.161695 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.553159D-01
MO Center= 1.6D-01, -2.1D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.334984 3 C s 162 0.326873 7 Cl pz
16 -0.279935 1 Cl px 17 0.246541 1 Cl py
165 0.207988 7 Cl pz 153 -0.193382 7 Cl pz
161 0.182928 7 Cl py 19 -0.179489 1 Cl px
7 0.166770 1 Cl px 20 0.155102 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.706097D-01
MO Center= 2.6D-02, -4.0D-02, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.934675 2 C s 129 1.931532 6 C s
80 -1.519291 3 C s 22 -1.206874 1 Cl s
166 -1.204509 7 Cl s 47 0.752411 2 C s
125 0.751696 6 C s 131 -0.500320 6 C py
54 -0.494064 2 C pz 21 -0.408834 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.664368D-01
MO Center= 2.8D-02, -3.3D-02, -1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.316686 2 C s 129 -1.321239 6 C s
22 -1.056128 1 Cl s 166 1.059588 7 Cl s
54 -0.491180 2 C pz 47 0.468606 2 C s
125 -0.470249 6 C s 131 0.407567 6 C py
25 -0.393951 1 Cl pz 21 -0.377650 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.445885D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.962847 3 C s 76 0.782735 3 C s
185 -0.652993 8 H s 215 -0.653556 11 H s
195 -0.519763 9 H s 205 -0.519926 10 H s
99 -0.449166 4 H s 109 -0.448724 5 H s
131 0.445719 6 C py 22 0.437038 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.163708D-01
MO Center= -2.7D-01, 4.7D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.171167 5 H s 99 -1.029560 4 H s
215 -1.024860 11 H s 129 0.995633 6 C s
185 0.739974 8 H s 83 -0.647008 3 C pz
195 0.619776 9 H s 51 -0.560655 2 C s
82 0.510065 3 C py 205 -0.482031 10 H s
Vector 34 Occ=0.000000D+00 E=-1.162830D-01
MO Center= -3.4D-01, 3.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.474361 3 C s 51 -2.041995 2 C s
129 -1.868914 6 C s 185 1.378227 8 H s
215 1.181546 11 H s 76 0.798661 3 C s
99 -0.760225 4 H s 205 -0.674051 10 H s
132 0.620240 6 C pz 52 -0.595918 2 C px
Vector 35 Occ=0.000000D+00 E=-1.051888D-01
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.467820 9 H s 205 -1.467267 10 H s
131 1.261481 6 C py 99 1.108764 4 H s
109 -1.110242 5 H s 81 -1.034188 3 C px
82 -1.009333 3 C py 51 -0.964358 2 C s
129 0.960865 6 C s 54 -0.926178 2 C pz
Vector 36 Occ=0.000000D+00 E=-8.602035D-02
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.979299 9 H s 205 1.981017 10 H s
99 -1.525123 4 H s 109 -1.526066 5 H s
52 1.246113 2 C px 131 -1.096745 6 C py
82 1.049296 3 C py 51 1.037281 2 C s
129 1.028521 6 C s 185 -0.962624 8 H s
Vector 37 Occ=0.000000D+00 E=-7.651188D-02
MO Center= -1.0D-01, 1.4D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.314526 3 C s 51 -10.751274 2 C s
129 -10.752682 6 C s 130 2.791165 6 C px
82 -2.664525 3 C py 53 -2.280948 2 C py
52 -2.046487 2 C px 76 1.967874 3 C s
81 1.943898 3 C px 83 -1.711492 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.355633D-02
MO Center= -1.8D-01, 2.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.181427 8 H s 215 -2.179669 11 H s
99 1.407922 4 H s 109 -1.406060 5 H s
195 -1.243024 9 H s 205 1.240705 10 H s
54 -1.210525 2 C pz 132 -1.055661 6 C pz
22 -1.036993 1 Cl s 166 1.032099 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.280936D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.959486 2 C s 129 -4.957495 6 C s
130 2.858649 6 C px 53 2.409546 2 C py
83 2.174758 3 C pz 52 1.841841 2 C px
99 1.825956 4 H s 109 -1.824431 5 H s
81 1.540659 3 C px 22 -1.181456 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.096466D-02
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.658003 3 C s 22 -2.215150 1 Cl s
166 -2.217437 7 Cl s 82 -1.686736 3 C py
54 -1.419745 2 C pz 81 1.232777 3 C px
51 1.113204 2 C s 129 1.115498 6 C s
83 -1.084534 3 C pz 131 -1.070629 6 C py
Vector 41 Occ=0.000000D+00 E=-3.898614D-02
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.065436 2 C s 129 -5.081813 6 C s
22 -2.734509 1 Cl s 166 2.730476 7 Cl s
52 2.377321 2 C px 131 2.298710 6 C py
81 -2.161772 3 C px 185 -1.884033 8 H s
215 1.885333 11 H s 83 -1.853129 3 C pz
Vector 42 Occ=0.000000D+00 E=-3.532294D-02
MO Center= 5.4D-01, -7.4D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.674302 1 Cl s 166 1.678484 7 Cl s
80 -1.563206 3 C s 25 1.523031 1 Cl pz
167 -1.221651 7 Cl px 195 -1.191735 9 H s
205 -1.192701 10 H s 52 -1.111217 2 C px
168 0.877543 7 Cl py 131 0.859100 6 C py
Vector 43 Occ=0.000000D+00 E=-2.610258D-02
MO Center= -3.2D-02, 3.2D-02, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.237957 3 C s 51 -10.099666 2 C s
129 -9.723446 6 C s 130 3.522212 6 C px
82 -2.959045 3 C py 54 -2.331890 2 C pz
52 -2.186651 2 C px 81 2.047733 3 C px
53 -2.027994 2 C py 83 -1.932309 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.587117D-02
MO Center= 4.1D-01, -5.5D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.536553 6 C s 51 10.193195 2 C s
81 5.031037 3 C px 53 3.756230 2 C py
130 3.303221 6 C px 83 2.834701 3 C pz
132 -1.987741 6 C pz 82 1.749698 3 C py
185 1.562998 8 H s 215 -1.566584 11 H s
Vector 45 Occ=0.000000D+00 E=-1.523724D-02
MO Center= -7.9D-01, 1.1D+00, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.496064 3 C s 51 -2.307952 2 C s
129 -2.310452 6 C s 22 1.579443 1 Cl s
166 1.584701 7 Cl s 76 -1.544279 3 C s
131 1.439380 6 C py 82 -1.418447 3 C py
99 -1.245534 4 H s 109 -1.244687 5 H s
Vector 46 Occ=0.000000D+00 E=-1.067318D-02
MO Center= -2.3D-01, 3.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.787313 2 C s 129 -3.761487 6 C s
131 2.747196 6 C py 52 2.447352 2 C px
22 -2.035907 1 Cl s 166 2.038237 7 Cl s
109 1.509311 5 H s 99 -1.495164 4 H s
54 -1.414896 2 C pz 130 1.092227 6 C px
Vector 47 Occ=0.000000D+00 E=-8.521084D-03
MO Center= -6.1D-02, 8.1D-02, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.230014 3 C s 51 -4.936557 2 C s
129 -4.911532 6 C s 109 -1.924584 5 H s
99 -1.911781 4 H s 195 1.670978 9 H s
205 1.668790 10 H s 184 1.051948 8 H s
214 1.054751 11 H s 185 0.980999 8 H s
Vector 48 Occ=0.000000D+00 E=-6.992793D-03
MO Center= 8.2D-02, -1.1D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.807999 6 C s 51 2.746057 2 C s
22 -1.896736 1 Cl s 132 -1.899385 6 C pz
166 1.886037 7 Cl s 53 1.871266 2 C py
99 -1.763221 4 H s 109 1.742552 5 H s
24 -1.403540 1 Cl py 169 1.257822 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 6.641361D-03
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.459903 2 C s 129 9.382400 6 C s
80 -5.885603 3 C s 82 3.447699 3 C py
81 -2.503370 3 C px 83 2.228304 3 C pz
132 -2.111139 6 C pz 195 -2.030188 9 H s
205 -2.008336 10 H s 52 1.766486 2 C px
Vector 50 Occ=0.000000D+00 E= 8.451825D-03
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.724464 2 C s 129 -15.788521 6 C s
83 4.447348 3 C pz 81 4.109628 3 C px
22 -3.866848 1 Cl s 166 3.874210 7 Cl s
215 2.865617 11 H s 185 -2.843706 8 H s
99 2.784496 4 H s 109 -2.785358 5 H s
Vector 51 Occ=0.000000D+00 E= 1.517364D-02
MO Center= -3.7D-01, 5.3D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.388899 3 C s 215 4.354257 11 H s
185 4.325597 8 H s 129 -4.030214 6 C s
51 -3.932556 2 C s 132 3.391651 6 C pz
99 -2.966995 4 H s 109 -2.941472 5 H s
54 -2.477896 2 C pz 52 -2.461805 2 C px
Vector 52 Occ=0.000000D+00 E= 1.618439D-02
MO Center= -7.4D-01, 1.0D+00, 6.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.398148 2 C s 129 -15.391378 6 C s
52 7.859480 2 C px 195 7.584141 9 H s
205 -7.566141 10 H s 131 5.821065 6 C py
22 -5.427459 1 Cl s 166 5.444848 7 Cl s
185 -4.478845 8 H s 215 4.442495 11 H s
Vector 53 Occ=0.000000D+00 E= 2.391724D-02
MO Center= -1.0D+00, 1.4D+00, 9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.464237 2 C s 129 -15.512534 6 C s
81 6.695377 3 C px 99 -5.078965 4 H s
109 5.084783 5 H s 82 4.442226 3 C py
53 3.973408 2 C py 132 -2.942797 6 C pz
22 -2.912085 1 Cl s 166 2.917686 7 Cl s
Vector 54 Occ=0.000000D+00 E= 2.689906D-02
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.229348 2 C s 129 7.121778 6 C s
185 -4.323867 8 H s 215 -4.327904 11 H s
80 3.279933 3 C s 76 2.973043 3 C s
130 2.345441 6 C px 22 -2.201370 1 Cl s
166 -2.182389 7 Cl s 47 -2.156889 2 C s
Vector 55 Occ=0.000000D+00 E= 3.319427D-02
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.849344 3 C pz 132 -6.133742 6 C pz
185 5.792576 8 H s 215 -5.798012 11 H s
99 5.445956 4 H s 109 -5.443595 5 H s
53 5.330459 2 C py 81 3.992765 3 C px
82 -3.413557 3 C py 52 -2.818276 2 C px
Vector 56 Occ=0.000000D+00 E= 4.085101D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 3.890436 3 C px 130 3.895213 6 C px
22 3.801886 1 Cl s 166 -3.801560 7 Cl s
185 3.098324 8 H s 215 -3.099826 11 H s
53 3.080332 2 C py 83 2.575395 3 C pz
129 -2.357954 6 C s 51 2.330374 2 C s
Vector 57 Occ=0.000000D+00 E= 4.426655D-02
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.629231 3 C s 51 -20.411015 2 C s
129 -20.404732 6 C s 195 5.999957 9 H s
205 6.005090 10 H s 53 -5.225161 2 C py
22 4.689530 1 Cl s 166 4.680255 7 Cl s
99 -4.646695 4 H s 109 -4.645332 5 H s
Vector 58 Occ=0.000000D+00 E= 5.055848D-02
MO Center= 9.8D-02, -1.4D-01, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.715470 1 Cl s 166 -8.715773 7 Cl s
54 8.129562 2 C pz 82 7.231959 3 C py
131 -6.216509 6 C py 81 5.629973 3 C px
83 -4.845402 3 C pz 132 3.863193 6 C pz
185 -3.782133 8 H s 215 3.790189 11 H s
Vector 59 Occ=0.000000D+00 E= 8.180277D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.684468 3 C s 51 -20.164071 2 C s
129 -20.238738 6 C s 130 10.075513 6 C px
82 -8.627913 3 C py 54 -7.509661 2 C pz
22 -6.998075 1 Cl s 166 -7.002668 7 Cl s
53 -6.426065 2 C py 81 6.325715 3 C px
Vector 60 Occ=0.000000D+00 E= 8.258823D-02
MO Center= -6.8D-02, 9.3D-02, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.937040 2 C s 80 -14.988955 3 C s
129 14.945825 6 C s 22 -13.263872 1 Cl s
166 -13.254884 7 Cl s 131 -5.897796 6 C py
52 5.678270 2 C px 25 -4.107021 1 Cl pz
195 2.946601 9 H s 205 2.955409 10 H s
Vector 61 Occ=0.000000D+00 E= 9.358284D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.534131 2 C s 129 -29.598382 6 C s
81 13.239095 3 C px 130 8.880106 6 C px
82 8.170487 3 C py 53 7.422458 2 C py
166 5.794304 7 Cl s 22 -5.759538 1 Cl s
52 4.057966 2 C px 54 3.087685 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.703907D-02
MO Center= 4.3D-02, -6.0D-02, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.108288 2 C s 129 -11.023496 6 C s
52 7.438278 2 C px 132 5.536872 6 C pz
130 5.342520 6 C px 195 4.822921 9 H s
205 -4.826611 10 H s 185 -4.248731 8 H s
215 4.249048 11 H s 166 -4.019177 7 Cl s
Vector 63 Occ=0.000000D+00 E= 1.077713D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -40.303162 3 C s 51 37.555775 2 C s
129 37.527861 6 C s 22 -11.759211 1 Cl s
166 -11.763111 7 Cl s 76 -8.018132 3 C s
47 4.013496 2 C s 125 4.025774 6 C s
215 -3.478459 11 H s 185 -3.460984 8 H s
Vector 64 Occ=0.000000D+00 E= 1.531255D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.081278 2 C s 129 -53.049819 6 C s
22 -18.652414 1 Cl s 166 18.665783 7 Cl s
81 9.492743 3 C px 131 7.438368 6 C py
52 7.196182 2 C px 130 5.455277 6 C px
53 5.048084 2 C py 25 -4.602803 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.700829D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 36.787887 3 C s 22 -11.683472 1 Cl s
166 -11.634886 7 Cl s 54 -4.939795 2 C pz
98 -4.688400 4 H s 108 -4.683775 5 H s
82 -4.622461 3 C py 131 -3.725644 6 C py
47 -3.459639 2 C s 125 -3.458171 6 C s
Vector 66 Occ=0.000000D+00 E= 2.020127D-01
MO Center= -8.1D-02, 1.1D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.035380 3 C s 51 6.536190 2 C s
129 6.539126 6 C s 80 -6.132542 3 C s
72 -3.027677 3 C s 82 2.595674 3 C py
81 -1.891855 3 C px 98 -1.838304 4 H s
108 -1.836163 5 H s 83 1.665959 3 C pz
Vector 67 Occ=0.000000D+00 E= 2.092808D-01
MO Center= 9.1D-02, -1.3D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.307850 3 C s 22 -3.325469 1 Cl s
166 -3.338763 7 Cl s 54 -1.523257 2 C pz
125 -1.475286 6 C s 47 -1.459284 2 C s
131 -1.427055 6 C py 82 -1.355602 3 C py
76 -1.120683 3 C s 98 -1.095101 4 H s
Vector 68 Occ=0.000000D+00 E= 2.268458D-01
MO Center= -8.9D-03, 1.3D-02, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.838964 2 C s 125 -5.820851 6 C s
6 -2.766769 1 Cl s 150 2.774049 7 Cl s
52 -2.387275 2 C px 81 2.331637 3 C px
131 -2.297862 6 C py 82 2.254410 3 C py
43 -1.881622 2 C s 121 1.876234 6 C s
Vector 69 Occ=0.000000D+00 E= 2.319844D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.043387 2 C s 129 17.030320 6 C s
22 -8.380870 1 Cl s 166 -8.374967 7 Cl s
125 3.954169 6 C s 47 3.926184 2 C s
194 -3.458856 9 H s 204 -3.459242 10 H s
25 -2.915436 1 Cl pz 184 -2.814713 8 H s
Vector 70 Occ=0.000000D+00 E= 2.389928D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.689367 3 C pz 82 -5.471036 3 C py
99 4.416153 4 H s 109 -4.431470 5 H s
129 4.349926 6 C s 51 -4.272225 2 C s
54 -3.211197 2 C pz 108 -2.806374 5 H s
98 2.781770 4 H s 131 2.268520 6 C py
Vector 71 Occ=0.000000D+00 E= 2.411863D-01
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.289329 2 C px 132 3.841076 6 C pz
195 3.820358 9 H s 205 -3.830130 10 H s
131 3.529076 6 C py 194 2.028802 9 H s
204 -2.035223 10 H s 130 1.773877 6 C px
185 -1.605937 8 H s 215 1.608175 11 H s
Vector 72 Occ=0.000000D+00 E= 2.457360D-01
MO Center= -2.4D-02, 3.1D-02, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.278187 3 C s 22 -5.486664 1 Cl s
166 -5.501583 7 Cl s 76 4.804713 3 C s
52 4.549584 2 C px 131 -4.409489 6 C py
47 -3.626683 2 C s 125 -3.626203 6 C s
132 -3.407633 6 C pz 53 -3.037302 2 C py
Vector 73 Occ=0.000000D+00 E= 2.610666D-01
MO Center= -7.2D-02, 9.8D-02, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.799695 6 C pz 53 -3.971409 2 C py
185 -3.888391 8 H s 215 3.883693 11 H s
83 -3.784806 3 C pz 47 3.691746 2 C s
125 -3.699703 6 C s 51 3.223247 2 C s
129 -3.207762 6 C s 52 2.944128 2 C px
Vector 74 Occ=0.000000D+00 E= 2.699916D-01
MO Center= 9.2D-02, -1.3D-01, -8.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.369672 3 C s 51 -14.331684 2 C s
129 -14.330346 6 C s 76 -8.572970 3 C s
47 6.807225 2 C s 125 6.803629 6 C s
130 3.457788 6 C px 82 -2.522920 3 C py
52 -2.430259 2 C px 72 2.341251 3 C s
Vector 75 Occ=0.000000D+00 E= 2.834601D-01
MO Center= 1.0D-01, -1.4D-01, -8.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.689417 2 C s 129 -6.698691 6 C s
83 -5.285867 3 C pz 99 -4.551581 4 H s
109 4.554383 5 H s 82 3.693357 3 C py
185 -2.797602 8 H s 215 2.795317 11 H s
22 -2.632674 1 Cl s 166 2.637893 7 Cl s
Vector 76 Occ=0.000000D+00 E= 2.883950D-01
MO Center= 1.7D-02, -2.2D-02, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.905391 3 C s 129 -3.401009 6 C s
51 -3.334702 2 C s 76 -3.207822 3 C s
82 -1.662909 3 C py 6 -1.527903 1 Cl s
150 -1.524491 7 Cl s 22 -1.284718 1 Cl s
72 1.289217 3 C s 166 -1.262557 7 Cl s
Vector 77 Occ=0.000000D+00 E= 3.033129D-01
MO Center= 9.6D-02, -1.3D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.423052 2 C s 129 -19.463543 6 C s
81 5.174946 3 C px 22 -4.560984 1 Cl s
166 4.567460 7 Cl s 82 3.848542 3 C py
130 3.025427 6 C px 52 2.579288 2 C px
184 -2.089098 8 H s 214 2.091921 11 H s
Vector 78 Occ=0.000000D+00 E= 3.072682D-01
MO Center= 4.2D-02, -5.8D-02, -3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.056990 3 C s 51 -12.352095 2 C s
129 -12.298415 6 C s 47 -4.294857 2 C s
125 -4.295472 6 C s 76 -2.914575 3 C s
130 2.910305 6 C px 53 -2.272560 2 C py
82 -2.237697 3 C py 22 2.118552 1 Cl s
Vector 79 Occ=0.000000D+00 E= 3.223543D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.507162 2 C s 129 -8.494807 6 C s
52 3.783151 2 C px 185 -2.981212 8 H s
215 2.986648 11 H s 205 -2.811627 10 H s
195 2.794770 9 H s 132 2.609953 6 C pz
81 2.128498 3 C px 131 2.138551 6 C py
Vector 80 Occ=0.000000D+00 E= 3.332776D-01
MO Center= -4.5D-02, 6.2D-02, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.672015 1 Cl s 166 8.677467 7 Cl s
80 -7.179057 3 C s 131 4.506874 6 C py
52 -4.474162 2 C px 51 -4.391608 2 C s
129 -4.363498 6 C s 195 -3.044469 9 H s
205 -3.029407 10 H s 184 2.656784 8 H s
Vector 81 Occ=0.000000D+00 E= 3.409536D-01
MO Center= 3.1D-01, -4.2D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.032890 2 C s 129 -5.014448 6 C s
22 -3.522895 1 Cl s 166 3.491683 7 Cl s
50 -1.791743 2 C pz 205 1.728576 10 H s
195 -1.719510 9 H s 164 1.665387 7 Cl py
19 1.376050 1 Cl px 52 -1.271372 2 C px
Vector 82 Occ=0.000000D+00 E= 3.456608D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.588808 2 C s 125 -5.588722 6 C s
81 -5.130037 3 C px 82 -4.723520 3 C py
22 -3.776047 1 Cl s 166 3.786356 7 Cl s
51 -3.245035 2 C s 129 3.258689 6 C s
131 3.137222 6 C py 99 2.849518 4 H s
Vector 83 Occ=0.000000D+00 E= 3.532620D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.066620 3 C s 51 -11.903219 2 C s
129 -11.876222 6 C s 22 3.917519 1 Cl s
166 3.912008 7 Cl s 47 3.127683 2 C s
125 3.119236 6 C s 130 2.492134 6 C px
52 -2.155022 2 C px 53 -1.551102 2 C py
Vector 84 Occ=0.000000D+00 E= 3.849787D-01
MO Center= -6.4D-02, 8.7D-02, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.535300 3 C s 51 -5.736269 2 C s
129 -5.742583 6 C s 22 -4.725399 1 Cl s
166 -4.718705 7 Cl s 54 -2.632877 2 C pz
130 2.539968 6 C px 82 -2.463112 3 C py
195 2.429599 9 H s 205 2.430038 10 H s
Vector 85 Occ=0.000000D+00 E= 3.904220D-01
MO Center= -6.2D-01, 8.3D-01, 5.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.849730 2 C s 125 -6.770485 6 C s
194 -4.277165 9 H s 204 4.268161 10 H s
51 3.216285 2 C s 129 -3.163131 6 C s
132 -2.647618 6 C pz 43 -2.010082 2 C s
121 1.984052 6 C s 48 -1.968128 2 C px
Vector 86 Occ=0.000000D+00 E= 3.933025D-01
MO Center= -8.4D-02, 1.3D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.269843 3 C s 125 -7.270209 6 C s
47 -7.201389 2 C s 129 -4.610521 6 C s
51 -4.574612 2 C s 22 4.348477 1 Cl s
166 4.364828 7 Cl s 130 2.597440 6 C px
52 -2.494628 2 C px 121 2.398323 6 C s
Vector 87 Occ=0.000000D+00 E= 4.045558D-01
MO Center= -1.0D+00, 1.4D+00, 8.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.147122 3 C s 76 4.257149 3 C s
51 -2.629206 2 C s 99 2.632785 4 H s
109 2.633594 5 H s 129 -2.640225 6 C s
78 2.571221 3 C py 82 -2.496756 3 C py
47 2.438281 2 C s 125 2.434269 6 C s
Vector 88 Occ=0.000000D+00 E= 4.100560D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -4.452811 2 C s 125 4.469195 6 C s
22 4.391305 1 Cl s 166 -4.400563 7 Cl s
131 -3.928796 6 C py 184 2.883939 8 H s
214 -2.885412 11 H s 52 -2.857574 2 C px
54 2.692688 2 C pz 98 -2.317678 4 H s
Vector 89 Occ=0.000000D+00 E= 4.204065D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.504908 1 Cl s 150 -4.508299 7 Cl s
51 -3.824581 2 C s 129 3.807358 6 C s
98 -3.332292 4 H s 108 3.335005 5 H s
82 2.825983 3 C py 79 -2.647497 3 C pz
83 -2.579201 3 C pz 185 2.349204 8 H s
Vector 90 Occ=0.000000D+00 E= 4.286502D-01
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.025566 1 Cl s 166 8.033302 7 Cl s
47 6.530543 2 C s 125 6.536683 6 C s
6 -4.484010 1 Cl s 150 -4.479553 7 Cl s
194 -3.432916 9 H s 204 -3.437747 10 H s
131 2.719241 6 C py 76 -2.552580 3 C s
Vector 91 Occ=0.000000D+00 E= 4.427333D-01
MO Center= -1.2D-03, 3.9D-03, 1.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.920054 3 C s 51 -21.649104 2 C s
129 -21.691703 6 C s 47 -6.146419 2 C s
125 -6.162763 6 C s 76 5.985519 3 C s
6 3.997971 1 Cl s 150 3.997057 7 Cl s
184 3.521481 8 H s 214 3.530774 11 H s
Vector 92 Occ=0.000000D+00 E= 4.675426D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.568264 1 Cl s 22 -5.582773 1 Cl s
150 -5.574328 7 Cl s 166 5.571736 7 Cl s
47 4.594805 2 C s 125 -4.589988 6 C s
77 4.447061 3 C px 130 -3.868702 6 C px
83 -3.620317 3 C pz 81 -3.489681 3 C px
Vector 93 Occ=0.000000D+00 E= 4.730441D-01
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.587307 2 C s 129 -30.528006 6 C s
47 12.008793 2 C s 125 -11.971435 6 C s
22 -8.596095 1 Cl s 166 8.602559 7 Cl s
184 -6.141017 8 H s 214 6.145901 11 H s
82 5.348467 3 C py 81 5.240641 3 C px
Vector 94 Occ=0.000000D+00 E= 4.794261D-01
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.698190 3 C s 76 19.150857 3 C s
129 -9.001700 6 C s 51 -8.898086 2 C s
98 -6.477031 4 H s 108 -6.456537 5 H s
125 -5.700240 6 C s 47 -5.665691 2 C s
72 -3.988694 3 C s 126 3.487156 6 C px
Vector 95 Occ=0.000000D+00 E= 5.137980D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.741820 2 C s 129 -12.760666 6 C s
22 12.130397 1 Cl s 166 12.136183 7 Cl s
80 -8.391701 3 C s 54 3.798087 2 C pz
131 3.773123 6 C py 184 3.509552 8 H s
214 3.510383 11 H s 6 -3.071004 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.275390D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.448650 2 C s 129 -14.395141 6 C s
47 -10.016446 2 C s 125 10.003597 6 C s
77 -4.777939 3 C px 81 4.732691 3 C px
130 3.703653 6 C px 78 -3.385782 3 C py
126 -3.108308 6 C px 49 -2.917669 2 C py
Vector 97 Occ=0.000000D+00 E= 5.487469D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.737357 3 C s 129 2.578152 6 C s
125 -2.523774 6 C s 126 2.502242 6 C px
47 -2.467816 2 C s 51 2.275394 2 C s
98 -1.995632 4 H s 108 -1.992618 5 H s
6 -1.790032 1 Cl s 150 -1.729163 7 Cl s
Vector 98 Occ=0.000000D+00 E= 5.498088D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.552435 2 C s 129 -13.514630 6 C s
22 -6.628255 1 Cl s 166 6.598084 7 Cl s
83 3.577469 3 C pz 132 -3.148592 6 C pz
150 -2.884163 7 Cl s 6 2.842350 1 Cl s
81 2.701732 3 C px 54 -2.639463 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.817677D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.987932 3 C s 51 -17.792399 2 C s
129 -17.798255 6 C s 76 -14.885390 3 C s
47 5.583045 2 C s 125 5.588452 6 C s
130 3.723713 6 C px 72 3.528892 3 C s
82 -3.347557 3 C py 53 -2.878132 2 C py
Vector 100 Occ=0.000000D+00 E= 6.040220D-01
MO Center= 5.9D-02, -8.2D-02, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.316722 2 C s 129 -14.310159 6 C s
47 -5.027368 2 C s 125 5.034984 6 C s
22 -4.187640 1 Cl s 166 4.184612 7 Cl s
52 3.080080 2 C px 81 2.906163 3 C px
131 2.426872 6 C py 79 -2.188466 3 C pz
Vector 101 Occ=0.000000D+00 E= 6.172292D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.151677 6 C s 51 8.110959 2 C s
22 -2.756792 1 Cl s 166 2.763654 7 Cl s
81 1.549029 3 C px 194 -1.407309 9 H s
204 1.413828 10 H s 48 -1.362363 2 C px
125 1.180648 6 C s 47 -1.171661 2 C s
Vector 102 Occ=0.000000D+00 E= 6.425905D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.170083 3 C s 47 -7.911276 2 C s
125 -7.909535 6 C s 51 6.274693 2 C s
129 6.261494 6 C s 80 -6.118082 3 C s
6 3.178443 1 Cl s 150 3.186176 7 Cl s
72 -2.761072 3 C s 22 -2.736019 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.696783D-01
MO Center= 2.4D-02, -3.5D-02, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.890193 2 C s 129 -10.870786 6 C s
47 -8.472220 2 C s 125 8.457276 6 C s
6 6.163240 1 Cl s 150 -6.150464 7 Cl s
22 -3.913657 1 Cl s 166 3.902896 7 Cl s
77 -2.411352 3 C px 81 2.368576 3 C px
Vector 104 Occ=0.000000D+00 E= 7.024937D-01
MO Center= 1.1D-01, -1.4D-01, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.439952 3 C s 6 -7.143341 1 Cl s
150 -7.148320 7 Cl s 72 -4.087481 3 C s
22 3.141462 1 Cl s 166 3.143839 7 Cl s
51 -3.075236 2 C s 129 -3.079348 6 C s
80 -3.000126 3 C s 5 2.759484 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.881539D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.740628 2 C s 125 -5.740571 6 C s
6 -4.839759 1 Cl s 150 4.840151 7 Cl s
83 -3.013043 3 C pz 22 2.201673 1 Cl s
166 -2.201555 7 Cl s 49 2.131345 2 C py
82 1.973609 3 C py 126 1.898059 6 C px
Vector 106 Occ=0.000000D+00 E= 7.988817D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.747012 2 C s 125 7.767131 6 C s
76 -7.595218 3 C s 6 -2.664648 1 Cl s
150 -2.673504 7 Cl s 51 -2.475736 2 C s
129 -2.485877 6 C s 78 2.244353 3 C py
80 2.083462 3 C s 22 1.808653 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.428931D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.184294 3 C s 47 -4.177018 2 C s
125 -4.144870 6 C s 51 3.629187 2 C s
129 3.641778 6 C s 80 -3.510541 3 C s
78 -2.700295 3 C py 6 2.603779 1 Cl s
150 2.584943 7 Cl s 48 -2.552499 2 C px
Vector 108 Occ=0.000000D+00 E= 8.570686D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.094681 2 C s 125 -5.112593 6 C s
51 4.096577 2 C s 129 -4.083395 6 C s
6 -3.243682 1 Cl s 150 3.253668 7 Cl s
52 1.835388 2 C px 132 1.667711 6 C pz
184 -1.627060 8 H s 214 1.625285 11 H s
Vector 109 Occ=0.000000D+00 E= 8.902990D-01
MO Center= -3.9D-01, 5.0D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.031216 6 C py 48 2.921223 2 C px
47 2.845910 2 C s 51 2.827588 2 C s
129 -2.810988 6 C s 125 -2.791486 6 C s
77 -2.523495 3 C px 78 -2.268471 3 C py
193 2.187558 9 H s 203 -2.171040 10 H s
Vector 110 Occ=0.000000D+00 E= 8.944965D-01
MO Center= -3.8D-01, 5.4D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.635789 3 C s 49 2.432808 2 C py
76 2.286380 3 C s 128 2.101982 6 C pz
72 -1.801303 3 C s 125 -1.712485 6 C s
47 -1.628034 2 C s 126 -1.426018 6 C px
213 1.408769 11 H s 183 1.397254 8 H s
Vector 111 Occ=0.000000D+00 E= 9.325999D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.050971 2 C s 125 4.060727 6 C s
80 3.296763 3 C s 150 -3.224673 7 Cl s
6 -3.207261 1 Cl s 76 -3.040050 3 C s
51 -2.737100 2 C s 129 -2.730831 6 C s
128 2.098755 6 C pz 121 -1.581704 6 C s
Vector 112 Occ=0.000000D+00 E= 9.491559D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.740596 6 C s 51 -2.713204 2 C s
127 -2.538419 6 C py 47 -2.490439 2 C s
125 2.470544 6 C s 77 2.441634 3 C px
6 2.243694 1 Cl s 82 -2.236115 3 C py
150 -2.220117 7 Cl s 48 -2.086481 2 C px
Vector 113 Occ=0.000000D+00 E= 9.722724D-01
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.701718 2 C s 129 -5.704406 6 C s
79 -5.110985 3 C pz 128 4.411642 6 C pz
78 3.442973 3 C py 50 3.027877 2 C pz
49 -2.853203 2 C py 22 -2.187778 1 Cl s
166 2.182505 7 Cl s 98 -1.945758 4 H s
Vector 114 Occ=0.000000D+00 E= 9.902829D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.071920 2 C s 129 5.055526 6 C s
80 -4.595679 3 C s 47 3.045385 2 C s
125 3.037473 6 C s 76 -2.332486 3 C s
127 -1.800857 6 C py 22 -1.742150 1 Cl s
166 -1.739577 7 Cl s 184 -1.522694 8 H s
Vector 115 Occ=0.000000D+00 E= 1.002773D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.127752 3 C pz 127 1.890780 6 C py
51 -1.803585 2 C s 129 1.807988 6 C s
78 -1.728919 3 C py 48 1.454787 2 C px
81 -1.288003 3 C px 50 -1.224126 2 C pz
141 1.213853 6 C dxz 97 1.205217 4 H s
Vector 116 Occ=0.000000D+00 E= 1.014292D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.087893 2 C s 125 6.075465 6 C s
76 -3.690473 3 C s 6 -3.531147 1 Cl s
150 -3.532245 7 Cl s 43 -2.127668 2 C s
121 -2.121877 6 C s 127 -2.024549 6 C py
80 1.951130 3 C s 144 -1.859967 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.086004D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.916553 2 C s 125 5.929772 6 C s
76 -4.955084 3 C s 126 -4.000433 6 C px
50 3.342784 2 C pz 80 -3.099627 3 C s
72 -2.323054 3 C s 49 2.239322 2 C py
22 2.075719 1 Cl s 166 2.063854 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.091147D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.722051 2 C s 129 4.728773 6 C s
125 -4.641446 6 C s 47 4.607783 2 C s
43 -2.666862 2 C s 121 2.670044 6 C s
64 -2.328307 2 C dyy 139 2.065809 6 C dxx
194 1.900540 9 H s 204 -1.900853 10 H s
Vector 119 Occ=0.000000D+00 E= 1.094634D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.946817 2 C s 125 -8.933468 6 C s
77 3.229582 3 C px 126 3.100078 6 C px
48 3.061772 2 C px 81 -2.517583 3 C px
184 -2.425120 8 H s 214 2.425693 11 H s
43 -2.122783 2 C s 121 2.121682 6 C s
Vector 120 Occ=0.000000D+00 E= 1.110323D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.808161 3 C s 78 -2.881405 3 C py
72 -2.196640 3 C s 77 2.101228 3 C px
6 -1.914454 1 Cl s 150 -1.913526 7 Cl s
79 -1.858301 3 C pz 80 1.858307 3 C s
51 1.751547 2 C s 129 1.731144 6 C s
Vector 121 Occ=0.000000D+00 E= 1.118846D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.729867 3 C s 22 2.602622 1 Cl s
166 2.604105 7 Cl s 51 -2.512682 2 C s
129 -2.504665 6 C s 76 2.248919 3 C s
95 -2.221533 3 C dzz 47 -2.203779 2 C s
125 -2.206659 6 C s 63 1.989548 2 C dxz
Vector 122 Occ=0.000000D+00 E= 1.147781D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.156520 2 C s 129 -7.148957 6 C s
6 -3.627263 1 Cl s 150 3.631119 7 Cl s
50 -2.692920 2 C pz 126 -2.702749 6 C px
79 -1.978200 3 C pz 83 1.939402 3 C pz
49 -1.672878 2 C py 127 1.590741 6 C py
Vector 123 Occ=0.000000D+00 E= 1.214455D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.190928 2 C s 129 -3.131692 6 C s
48 3.066214 2 C px 126 2.994637 6 C px
77 2.742354 3 C px 125 -2.333073 6 C s
47 2.262217 2 C s 90 1.683407 3 C dxx
63 1.663825 2 C dxz 78 1.598335 3 C py
Vector 124 Occ=0.000000D+00 E= 1.219972D+00
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.894883 3 C s 47 5.507382 2 C s
125 5.462541 6 C s 129 -5.045717 6 C s
51 -4.990229 2 C s 61 -3.531442 2 C dxx
43 -3.432586 2 C s 121 -3.429432 6 C s
139 -3.179427 6 C dxx 94 2.891496 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.227510D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.714060 3 C px 43 2.191749 2 C s
121 -2.197012 6 C s 125 2.169425 6 C s
47 -2.155419 2 C s 79 1.915683 3 C pz
144 -1.924321 6 C dzz 61 1.748082 2 C dxx
64 1.693014 2 C dyy 139 -1.652209 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.273577D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.885849 3 C s 47 -2.779567 2 C s
125 -2.787624 6 C s 72 2.696487 3 C s
90 2.647403 3 C dxx 22 -2.544874 1 Cl s
166 -2.541805 7 Cl s 98 -2.419906 4 H s
108 -2.409132 5 H s 126 1.959094 6 C px
Vector 127 Occ=0.000000D+00 E= 1.279726D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.805805 6 C s 51 3.779412 2 C s
80 -2.666589 3 C s 184 -2.574575 8 H s
214 -2.578479 11 H s 183 -2.037973 8 H s
213 -2.040715 11 H s 193 2.029810 9 H s
203 2.030504 10 H s 78 -1.811981 3 C py
Vector 128 Occ=0.000000D+00 E= 1.286820D+00
MO Center= -6.4D-01, 8.7D-01, 5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.896594 2 C s 125 -4.892797 6 C s
98 -2.862404 4 H s 108 2.870772 5 H s
43 -2.627185 2 C s 121 2.622114 6 C s
82 2.114778 3 C py 6 -1.968353 1 Cl s
150 1.966093 7 Cl s 79 -1.955846 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.307829D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.633971 3 C s 129 -12.985167 6 C s
51 -12.729206 2 C s 76 -5.348693 3 C s
72 3.473965 3 C s 121 -3.175628 6 C s
43 -3.121163 2 C s 93 2.396141 3 C dyy
130 2.260688 6 C px 90 2.242387 3 C dxx
Vector 130 Occ=0.000000D+00 E= 1.311214D+00
MO Center= -3.4D-01, 4.7D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.111576 2 C s 129 -9.796997 6 C s
47 -6.708846 2 C s 125 6.667043 6 C s
49 -3.381065 2 C py 52 3.095133 2 C px
77 -3.080717 3 C px 183 -3.092332 8 H s
213 3.058343 11 H s 64 2.545153 2 C dyy
Vector 131 Occ=0.000000D+00 E= 1.371968D+00
MO Center= -5.8D-01, 7.6D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.122857 3 C s 47 -11.463707 2 C s
125 -11.196395 6 C s 80 7.160090 3 C s
72 -6.789659 3 C s 95 -5.560859 3 C dzz
93 -5.099336 3 C dyy 90 -5.030112 3 C dxx
43 3.399481 2 C s 121 3.365124 6 C s
Vector 132 Occ=0.000000D+00 E= 1.374459D+00
MO Center= -3.5D-01, 5.1D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -10.025332 6 C s 47 9.712619 2 C s
129 -9.192747 6 C s 51 9.124093 2 C s
22 -3.638905 1 Cl s 166 3.631980 7 Cl s
97 2.776392 4 H s 107 -2.722812 5 H s
214 2.431219 11 H s 142 2.418266 6 C dyy
Vector 133 Occ=0.000000D+00 E= 1.414276D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.780223 3 C s 93 -3.057090 3 C dyy
80 2.831967 3 C s 90 -2.394327 3 C dxx
72 -2.338575 3 C s 92 2.310637 3 C dxz
141 2.289756 6 C dxz 98 -2.202272 4 H s
108 -2.193098 5 H s 64 -2.117059 2 C dyy
Vector 134 Occ=0.000000D+00 E= 1.417452D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.936932 2 C s 129 -14.942377 6 C s
22 -3.436448 1 Cl s 166 3.438015 7 Cl s
81 3.180918 3 C px 97 -2.964320 4 H s
107 2.963369 5 H s 184 -2.869492 8 H s
214 2.874778 11 H s 82 2.438674 3 C py
Vector 135 Occ=0.000000D+00 E= 1.448410D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.163743 2 C s 125 -8.148166 6 C s
51 -4.428510 2 C s 129 4.432134 6 C s
61 -3.790643 2 C dxx 43 -3.293757 2 C s
121 3.292111 6 C s 144 2.926337 6 C dzz
193 2.894706 9 H s 203 -2.901147 10 H s
Vector 136 Occ=0.000000D+00 E= 1.462547D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.631100 3 C s 76 -7.395863 3 C s
51 -6.596348 2 C s 129 -6.584832 6 C s
95 3.174157 3 C dzz 72 3.146701 3 C s
64 -2.884189 2 C dyy 91 -2.887608 3 C dxy
183 2.846981 8 H s 213 2.840796 11 H s
Vector 137 Occ=0.000000D+00 E= 1.504946D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.146100 3 C s 76 -9.591808 3 C s
47 6.921770 2 C s 125 6.933891 6 C s
72 6.216256 3 C s 93 4.064164 3 C dyy
78 3.733701 3 C py 95 3.701103 3 C dzz
97 -3.697399 4 H s 107 -3.700542 5 H s
Vector 138 Occ=0.000000D+00 E= 1.622144D+00
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.121020 1 Cl s 150 12.122493 7 Cl s
22 -7.392944 1 Cl s 166 -7.393498 7 Cl s
51 4.773696 2 C s 129 4.765585 6 C s
37 -3.762883 1 Cl dzz 179 -3.735301 7 Cl dyy
181 -3.703754 7 Cl dzz 32 -3.655012 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.650935D+00
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.766818 1 Cl s 150 -11.768267 7 Cl s
22 -5.963684 1 Cl s 166 5.963975 7 Cl s
51 5.758773 2 C s 129 -5.762482 6 C s
47 -4.042375 2 C s 125 4.047378 6 C s
37 -3.626876 1 Cl dzz 179 3.592770 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.128569D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.567566 3 C s 162 -1.364846 7 Cl pz
17 -1.338898 1 Cl py 159 1.205664 7 Cl pz
14 1.188115 1 Cl py 22 -0.928221 1 Cl s
166 -0.928129 7 Cl s 165 0.873468 7 Cl pz
20 0.790945 1 Cl py 16 0.725850 1 Cl px
Vector 141 Occ=0.000000D+00 E= 2.133260D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537254 1 Cl py 14 -1.355850 1 Cl py
160 1.151171 7 Cl px 47 1.068093 2 C s
125 -1.069406 6 C s 185 1.068455 8 H s
215 -1.066844 11 H s 162 -1.019383 7 Cl pz
20 -1.001798 1 Cl py 157 -1.002633 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.157999D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.152891 3 C s 22 -2.519347 1 Cl s
166 -2.519955 7 Cl s 76 -2.205726 3 C s
160 -1.295266 7 Cl px 54 -1.199435 2 C pz
157 1.124646 7 Cl px 72 1.050368 3 C s
82 -0.993314 3 C py 16 0.978765 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.171541D+00
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.841339 2 C s 129 -1.843113 6 C s
16 -1.538471 1 Cl px 13 1.326610 1 Cl px
161 -1.204300 7 Cl py 158 1.033720 7 Cl py
19 1.012062 1 Cl px 185 -0.845962 8 H s
215 0.847174 11 H s 164 0.775697 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.186219D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.753275 3 C s 22 -1.351643 1 Cl s
166 -1.349282 7 Cl s 129 -1.300514 6 C s
51 -1.289620 2 C s 16 0.858111 1 Cl px
195 0.859332 9 H s 205 0.859726 10 H s
131 -0.821616 6 C py 172 0.823395 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.211922D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.950200 2 C s 129 -2.940028 6 C s
82 1.306534 3 C py 83 -1.152465 3 C pz
99 -0.909049 4 H s 109 0.910220 5 H s
98 -0.872120 4 H s 108 0.873648 5 H s
79 -0.812749 3 C pz 81 0.773926 3 C px
Vector 146 Occ=0.000000D+00 E= 2.239611D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.243787 3 C s 76 4.091650 3 C s
47 -2.785821 2 C s 125 -2.787185 6 C s
51 -1.760139 2 C s 129 -1.757027 6 C s
72 -1.523652 3 C s 18 -1.260545 1 Cl pz
161 -1.256289 7 Cl py 93 -1.036200 3 C dyy
Vector 147 Occ=0.000000D+00 E= 2.244070D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.963470 2 C s 125 -2.971803 6 C s
6 -1.170160 1 Cl s 150 1.169636 7 Cl s
43 -1.072467 2 C s 121 1.074133 6 C s
27 -0.943017 1 Cl dxy 172 0.852059 7 Cl dxz
61 -0.826538 2 C dxx 126 0.817442 6 C px
Vector 148 Occ=0.000000D+00 E= 2.255919D+00
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.666387 3 C s 80 5.640503 3 C s
51 -2.842088 2 C s 129 -2.845591 6 C s
47 -2.779845 2 C s 125 -2.767290 6 C s
72 -1.430599 3 C s 27 1.226906 1 Cl dxy
126 1.056938 6 C px 33 -0.914165 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.294825D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634770 2 C s 129 -2.635859 6 C s
22 -1.672055 1 Cl s 166 1.671367 7 Cl s
18 1.441343 1 Cl pz 131 1.209699 6 C py
15 -1.056865 1 Cl pz 160 0.884839 7 Cl px
54 -0.873513 2 C pz 52 0.859371 2 C px
Vector 150 Occ=0.000000D+00 E= 2.316583D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.482523 2 C s 129 -2.479873 6 C s
83 -1.344736 3 C pz 82 1.329776 3 C py
99 -0.962069 4 H s 109 0.962682 5 H s
171 0.819851 7 Cl dxy 183 0.803680 8 H s
213 -0.804219 11 H s 28 0.770015 1 Cl dxz
Vector 151 Occ=0.000000D+00 E= 2.355309D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.670787 2 C s 129 -1.674437 6 C s
52 1.295536 2 C px 132 1.229958 6 C pz
184 -0.951873 8 H s 214 0.951204 11 H s
185 -0.866346 8 H s 215 0.865679 11 H s
30 -0.855075 1 Cl dyz 36 0.790772 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.377025D+00
MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.206847 3 C s 76 4.161120 3 C s
51 -3.930626 2 C s 129 -3.932963 6 C s
72 -2.126809 3 C s 78 -1.567754 3 C py
97 1.375683 4 H s 107 1.373552 5 H s
95 -1.315435 3 C dzz 30 1.235015 1 Cl dyz
Vector 153 Occ=0.000000D+00 E= 2.414802D+00
MO Center= 7.9D-02, -1.1D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.616304 3 C s 76 -3.333338 3 C s
47 2.387387 2 C s 125 2.387777 6 C s
51 -2.110635 2 C s 129 -2.108355 6 C s
6 -1.406071 1 Cl s 150 -1.406030 7 Cl s
22 -1.193114 1 Cl s 166 -1.195254 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.529530D+00
MO Center= 8.1D-02, -1.2D-01, -8.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.537699 1 Cl s 150 -4.518958 7 Cl s
47 -3.509033 2 C s 125 3.501220 6 C s
51 -2.657108 2 C s 129 2.634027 6 C s
50 1.764475 2 C pz 127 -1.498802 6 C py
35 -1.179408 1 Cl dyy 5 -1.098496 1 Cl s
Vector 155 Occ=0.000000D+00 E= 2.540961D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.657272 7 Cl s 6 3.634975 1 Cl s
51 -3.575289 2 C s 129 -3.588348 6 C s
22 1.940764 1 Cl s 166 1.942286 7 Cl s
50 1.541612 2 C pz 183 -1.422271 8 H s
213 -1.423616 11 H s 128 -1.187622 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.566627D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.163460 3 C s 80 -3.314330 3 C s
6 -2.839255 1 Cl s 150 -2.840480 7 Cl s
193 2.678292 9 H s 203 2.681092 10 H s
51 2.063375 2 C s 129 2.062366 6 C s
127 -1.413621 6 C py 72 -1.365586 3 C s
Vector 157 Occ=0.000000D+00 E= 2.603581D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.936808 2 C s 125 -3.951466 6 C s
183 -1.909889 8 H s 213 1.918486 11 H s
97 -1.898388 4 H s 107 1.901858 5 H s
6 -1.783749 1 Cl s 150 1.790848 7 Cl s
78 1.767723 3 C py 79 -1.764933 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.626920D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.630779 3 C s 51 -6.527377 2 C s
129 -6.527070 6 C s 76 -4.177854 3 C s
47 3.338719 2 C s 125 3.334447 6 C s
183 -2.863190 8 H s 213 -2.859876 11 H s
97 2.348857 4 H s 107 2.348294 5 H s
Vector 159 Occ=0.000000D+00 E= 2.683527D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.310439 2 C s 129 -4.314006 6 C s
193 3.340478 9 H s 203 -3.336427 10 H s
48 2.106764 2 C px 97 -1.448362 4 H s
107 1.453189 5 H s 127 1.454568 6 C py
43 -1.362015 2 C s 121 1.363622 6 C s
Vector 160 Occ=0.000000D+00 E= 2.765084D+00
MO Center= -6.4D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.170722 5 H s 97 2.127467 4 H s
80 1.960954 3 C s 76 -1.700888 3 C s
203 1.385281 10 H s 193 1.353235 9 H s
78 -1.140256 3 C py 51 1.091930 2 C s
129 1.083438 6 C s 125 -0.869919 6 C s
Vector 161 Occ=0.000000D+00 E= 2.769735D+00
MO Center= -4.0D-01, 5.6D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.261573 4 H s 107 -2.222678 5 H s
79 2.092769 3 C pz 193 1.459764 9 H s
6 1.447659 1 Cl s 150 -1.449740 7 Cl s
203 -1.437522 10 H s 78 -1.152017 3 C py
129 0.834105 6 C s 51 -0.816275 2 C s
Vector 162 Occ=0.000000D+00 E= 2.847004D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.963997 2 C s 129 -2.961817 6 C s
183 -2.702452 8 H s 213 2.701018 11 H s
47 2.617854 2 C s 125 -2.623356 6 C s
48 2.447088 2 C px 97 2.032342 4 H s
107 -2.030362 5 H s 193 1.946282 9 H s
Vector 163 Occ=0.000000D+00 E= 2.910141D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.991201 3 C s 193 -2.147001 9 H s
203 -2.151332 10 H s 47 1.708458 2 C s
125 1.708759 6 C s 97 -0.853412 4 H s
107 -0.847766 5 H s 76 0.761677 3 C s
22 -0.698286 1 Cl s 166 -0.698390 7 Cl s
Vector 164 Occ=0.000000D+00 E= 3.067360D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.012416 4 H s 107 -2.013617 5 H s
79 1.930303 3 C pz 193 -1.739232 9 H s
203 1.738915 10 H s 128 -1.492421 6 C pz
132 1.228470 6 C pz 83 -1.157529 3 C pz
183 1.100518 8 H s 78 -1.090410 3 C py
Vector 165 Occ=0.000000D+00 E= 3.086573D+00
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.163343 8 H s 213 2.166712 11 H s
128 1.170159 6 C pz 47 -1.081266 2 C s
125 -1.084823 6 C s 141 1.082550 6 C dxz
97 1.052459 4 H s 107 1.050629 5 H s
64 -0.935966 2 C dyy 22 -0.924416 1 Cl s
Vector 166 Occ=0.000000D+00 E= 3.138079D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.523717 3 C s 76 3.100880 3 C s
47 -2.760471 2 C s 125 -2.768427 6 C s
51 -2.273500 2 C s 129 -2.266213 6 C s
97 1.231059 4 H s 107 1.229911 5 H s
78 -1.108165 3 C py 6 1.063144 1 Cl s
Vector 167 Occ=0.000000D+00 E= 3.152038D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.048028 2 C s 125 -2.040625 6 C s
50 1.656383 2 C pz 77 1.402872 3 C px
126 1.262648 6 C px 78 1.088216 3 C py
82 -1.006328 3 C py 128 1.007712 6 C pz
81 -0.981302 3 C px 213 0.921199 11 H s
Vector 168 Occ=0.000000D+00 E= 3.188711D+00
MO Center= -2.4D-01, 3.0D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.802588 11 H s 49 1.780769 2 C py
183 1.785308 8 H s 126 1.703313 6 C px
77 1.680027 3 C px 18 1.372481 1 Cl pz
79 1.218263 3 C pz 50 1.209219 2 C pz
127 -1.128744 6 C py 161 -1.054187 7 Cl py
Vector 169 Occ=0.000000D+00 E= 3.194083D+00
MO Center= -2.1D-01, 3.1D-01, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.641242 3 C s 51 -1.751620 2 C s
129 -1.746632 6 C s 50 -1.673247 2 C pz
46 -1.490218 2 C pz 126 1.340501 6 C px
18 -1.277259 1 Cl pz 43 -1.198202 2 C s
121 -1.192513 6 C s 78 -1.186348 3 C py
Vector 170 Occ=0.000000D+00 E= 3.254761D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.911426 2 C s 125 -3.910620 6 C s
193 3.078094 9 H s 203 -3.076540 10 H s
43 -2.647131 2 C s 121 2.644559 6 C s
61 -2.288500 2 C dxx 183 1.974600 8 H s
213 -1.969733 11 H s 144 1.946950 6 C dzz
Vector 171 Occ=0.000000D+00 E= 3.276937D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.280795 3 C s 80 -3.535168 3 C s
129 2.808277 6 C s 51 2.791883 2 C s
47 -2.562398 2 C s 125 -2.570833 6 C s
78 -1.560186 3 C py 62 -1.287283 2 C dxy
49 -1.220818 2 C py 126 1.190596 6 C px
Vector 172 Occ=0.000000D+00 E= 3.302812D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.273480 2 C s 125 -2.260842 6 C s
78 1.843627 3 C py 77 1.361918 3 C px
79 -1.318951 3 C pz 140 1.306921 6 C dxy
97 -1.268034 4 H s 107 1.266933 5 H s
65 1.211063 2 C dyz 141 -1.147662 6 C dxz
Vector 173 Occ=0.000000D+00 E= 3.321806D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.715278 3 C s 51 -2.442069 2 C s
129 -2.430690 6 C s 94 -1.248538 3 C dyz
48 0.995594 2 C px 141 -0.922578 6 C dxz
126 -0.849701 6 C px 62 0.801321 2 C dxy
78 0.744257 3 C py 135 0.721845 6 C dxz
Vector 174 Occ=0.000000D+00 E= 3.338527D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.012740 2 C s 129 -4.012897 6 C s
47 -1.838552 2 C s 125 1.834306 6 C s
79 -1.583250 3 C pz 77 -1.562288 3 C px
81 1.520996 3 C px 141 -1.350568 6 C dxz
49 -1.222620 2 C py 126 -1.171339 6 C px
Vector 175 Occ=0.000000D+00 E= 3.381352D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.632112 2 C s 129 -3.636831 6 C s
193 2.125014 9 H s 203 -2.120933 10 H s
77 -1.851827 3 C px 79 -1.816830 3 C pz
128 1.743611 6 C pz 124 1.734639 6 C pz
183 -1.673439 8 H s 213 1.666964 11 H s
Vector 176 Occ=0.000000D+00 E= 3.395826D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.743386 3 C s 183 1.804397 8 H s
213 1.809591 11 H s 72 -1.679317 3 C s
97 1.396768 4 H s 107 1.397210 5 H s
128 1.299724 6 C pz 95 -1.290412 3 C dzz
78 -1.230444 3 C py 63 -1.193002 2 C dxz
Vector 177 Occ=0.000000D+00 E= 3.439205D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.869016 3 C px 183 -2.532170 8 H s
213 2.529556 11 H s 47 2.391613 2 C s
125 -2.388143 6 C s 78 1.912048 3 C py
43 1.578203 2 C s 121 -1.577388 6 C s
90 1.561522 3 C dxx 94 -1.554378 3 C dyz
Vector 178 Occ=0.000000D+00 E= 3.442520D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.750986 3 C s 126 2.526210 6 C px
72 2.361435 3 C s 97 -2.093088 4 H s
107 -2.088424 5 H s 49 -2.034210 2 C py
51 1.744606 2 C s 129 1.732474 6 C s
47 -1.713790 2 C s 125 -1.708898 6 C s
Vector 179 Occ=0.000000D+00 E= 3.482355D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.917410 3 C dxy 80 2.131306 3 C s
76 1.650241 3 C s 85 -1.542919 3 C dxy
125 -1.525150 6 C s 47 -1.501000 2 C s
140 1.486182 6 C dxy 65 -1.205395 2 C dyz
94 -0.963104 3 C dyz 50 -0.943005 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.491723D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.338389 2 C s 129 -4.344892 6 C s
47 -1.578857 2 C s 125 1.569368 6 C s
193 1.428063 9 H s 203 -1.427544 10 H s
140 1.411449 6 C dxy 63 -1.153606 2 C dxz
141 1.036749 6 C dxz 126 -0.967444 6 C px
Vector 181 Occ=0.000000D+00 E= 3.504960D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.133325 3 C dxz 97 1.841265 4 H s
107 1.827331 5 H s 72 -1.763273 3 C s
93 -1.759708 3 C dyy 141 1.546212 6 C dxz
86 -1.344849 3 C dxz 64 -1.230858 2 C dyy
43 -1.169358 2 C s 121 -1.168749 6 C s
Vector 182 Occ=0.000000D+00 E= 3.572370D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.821083 5 H s 97 3.801035 4 H s
75 2.590871 3 C pz 92 -2.215220 3 C dxz
47 -2.120195 2 C s 125 2.113228 6 C s
93 -1.951906 3 C dyy 79 1.933504 3 C pz
95 1.926314 3 C dzz 74 -1.829067 3 C py
Vector 183 Occ=0.000000D+00 E= 3.580419D+00
MO Center= -3.2D-01, 4.4D-01, 2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.174640 9 H s 203 3.168040 10 H s
143 -2.285129 6 C dyz 76 2.246908 3 C s
95 -2.211845 3 C dzz 61 -2.162013 2 C dxx
94 2.157921 3 C dyz 72 -2.047143 3 C s
48 1.790423 2 C px 80 1.739881 3 C s
Vector 184 Occ=0.000000D+00 E= 3.694496D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.478930 3 C s 51 -5.153944 2 C s
129 -5.154729 6 C s 98 -1.246238 4 H s
108 -1.244440 5 H s 122 -1.233403 6 C px
74 1.142331 3 C py 91 -1.139901 3 C dxy
130 1.132486 6 C px 45 1.115825 2 C py
Vector 185 Occ=0.000000D+00 E= 3.760517D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.651298 3 C s 51 -1.854835 2 C s
129 -1.862832 6 C s 76 0.788985 3 C s
217 0.570521 11 H py 63 0.561297 2 C dxz
57 -0.525324 2 C dxz 198 -0.515198 9 H pz
65 -0.500109 2 C dyz 201 0.485899 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.774518D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.548638 6 C s 51 1.535865 2 C s
128 1.461367 6 C pz 47 1.437317 2 C s
125 -1.442990 6 C s 79 -1.332244 3 C pz
48 1.317326 2 C px 52 0.923363 2 C px
184 -0.861737 8 H s 214 0.863919 11 H s
Vector 187 Occ=0.000000D+00 E= 3.789918D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.907051 2 C s 125 -0.905355 6 C s
141 -0.744887 6 C dxz 51 -0.615141 2 C s
129 0.612740 6 C s 183 0.580568 8 H s
213 -0.578221 11 H s 62 0.560715 2 C dxy
140 -0.536755 6 C dxy 124 -0.524707 6 C pz
Vector 188 Occ=0.000000D+00 E= 3.823256D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.546858 3 C s 51 -1.890149 2 C s
129 -1.881365 6 C s 97 -1.206828 4 H s
107 -1.206580 5 H s 72 1.098433 3 C s
78 1.084853 3 C py 76 -1.048160 3 C s
95 1.003732 3 C dzz 98 -0.895785 4 H s
Vector 189 Occ=0.000000D+00 E= 3.838102D+00
MO Center= -7.1D-01, 9.8D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.753162 2 C s 129 -1.757673 6 C s
83 1.085527 3 C pz 193 -0.958797 9 H s
203 0.957699 10 H s 78 -0.812349 3 C py
98 0.812315 4 H s 108 -0.813279 5 H s
61 0.800467 2 C dxx 183 -0.786946 8 H s
Vector 190 Occ=0.000000D+00 E= 3.867495D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.595858 3 C s 6 -0.628455 1 Cl s
150 -0.627887 7 Cl s 128 0.606228 6 C pz
100 -0.562128 4 H px 110 0.557181 5 H px
113 -0.555526 5 H px 72 0.518777 3 C s
86 -0.495052 3 C dxz 97 -0.492614 4 H s
Vector 191 Occ=0.000000D+00 E= 3.943780D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.169945 2 C s 129 -4.160099 6 C s
47 -1.548102 2 C s 125 1.545974 6 C s
79 -1.285395 3 C pz 126 -1.288887 6 C px
81 1.276543 3 C px 48 -1.249057 2 C px
82 1.183216 3 C py 22 -0.911313 1 Cl s
Vector 192 Occ=0.000000D+00 E= 3.949911D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.710811 3 C s 50 -1.222760 2 C pz
127 -0.933740 6 C py 72 -0.812145 3 C s
6 -0.705838 1 Cl s 150 -0.703991 7 Cl s
128 0.664548 6 C pz 93 -0.612671 3 C dyy
220 0.606831 11 H py 198 -0.597194 9 H pz
Vector 193 Occ=0.000000D+00 E= 3.956293D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.431163 6 C py 50 -1.311182 2 C pz
6 -1.288774 1 Cl s 150 1.289343 7 Cl s
47 1.124240 2 C s 125 -1.129569 6 C s
51 1.010897 2 C s 129 -1.007214 6 C s
48 0.754108 2 C px 220 -0.666295 11 H py
Vector 194 Occ=0.000000D+00 E= 4.008540D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.596248 3 C s 47 -2.092207 2 C s
125 -2.087269 6 C s 126 1.201189 6 C px
72 -1.143442 3 C s 78 -1.059798 3 C py
48 -0.931655 2 C px 80 -0.931437 3 C s
93 -0.862758 3 C dyy 51 0.852404 2 C s
Vector 195 Occ=0.000000D+00 E= 4.070389D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.140421 2 C s 129 -5.142694 6 C s
22 -1.936711 1 Cl s 166 1.938449 7 Cl s
47 1.869951 2 C s 125 -1.867640 6 C s
122 -1.311820 6 C px 193 -1.243499 9 H s
203 1.245591 10 H s 184 -1.078720 8 H s
Vector 196 Occ=0.000000D+00 E= 4.107754D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.056225 3 C s 76 3.664246 3 C s
78 -1.500346 3 C py 72 -1.306522 3 C s
6 -1.283471 1 Cl s 150 -1.276742 7 Cl s
77 1.090833 3 C px 51 -0.994863 2 C s
129 -0.980352 6 C s 79 -0.970113 3 C pz
Vector 197 Occ=0.000000D+00 E= 4.110188D+00
MO Center= -7.6D-01, 1.0D+00, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.679378 2 C s 129 -1.687057 6 C s
77 1.360943 3 C px 22 -1.044712 1 Cl s
166 1.044581 7 Cl s 150 -1.018021 7 Cl s
6 1.006716 1 Cl s 73 -0.907728 3 C px
47 0.803423 2 C s 125 -0.804496 6 C s
Vector 198 Occ=0.000000D+00 E= 4.319008D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.429226 1 Cl s 150 5.430594 7 Cl s
51 3.938021 2 C s 129 3.932012 6 C s
22 -3.890166 1 Cl s 166 -3.889841 7 Cl s
5 2.654606 1 Cl s 149 2.655008 7 Cl s
37 -2.075047 1 Cl dzz 179 -2.036285 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.401426D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.665496 1 Cl s 150 -8.671301 7 Cl s
5 4.673626 1 Cl s 149 -4.676347 7 Cl s
32 -3.233455 1 Cl dxx 35 -3.218696 1 Cl dyy
176 3.227341 7 Cl dxx 181 3.190954 7 Cl dzz
179 3.166656 7 Cl dyy 37 -3.127063 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.409271D+00
MO Center= 1.1D-02, -1.7D-02, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.862190 1 Cl s 150 6.854185 7 Cl s
5 3.640502 1 Cl s 149 3.635903 7 Cl s
32 -2.571753 1 Cl dxx 35 -2.579516 1 Cl dyy
176 -2.568847 7 Cl dxx 181 -2.518341 7 Cl dzz
179 -2.487891 7 Cl dyy 37 -2.433214 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.637912D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.453836 2 C s 129 -5.464032 6 C s
22 -1.911905 1 Cl s 166 1.912043 7 Cl s
73 1.370077 3 C px 122 1.069363 6 C px
184 -0.994276 8 H s 214 0.996454 11 H s
77 0.924230 3 C px 45 0.866341 2 C py
Vector 202 Occ=0.000000D+00 E= 4.739632D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.106554 3 C s 51 -3.939590 2 C s
129 -3.925602 6 C s 76 -1.718964 3 C s
72 1.485491 3 C s 47 1.227269 2 C s
125 1.231435 6 C s 90 1.188255 3 C dxx
93 1.026135 3 C dyy 95 0.974961 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.855537D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.872681 8 H s 213 -0.872366 11 H s
52 0.866000 2 C px 124 -0.857303 6 C pz
51 0.752141 2 C s 129 -0.744253 6 C s
184 -0.745433 8 H s 214 0.746856 11 H s
132 0.721259 6 C pz 135 -0.679297 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.878103D+00
MO Center= -3.1D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.023308 3 C s 193 -0.961187 9 H s
203 -0.959225 10 H s 44 -0.952342 2 C px
76 -0.898547 3 C s 124 0.867496 6 C pz
22 -0.853761 1 Cl s 166 -0.852282 7 Cl s
92 -0.802262 3 C dxz 72 0.784379 3 C s
Vector 205 Occ=0.000000D+00 E= 4.918692D+00
MO Center= -8.7D-01, 1.2D+00, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.212131 2 C s 129 -2.212450 6 C s
75 1.190799 3 C pz 82 1.155843 3 C py
97 1.021626 4 H s 98 -1.016269 4 H s
107 -1.020718 5 H s 108 1.016131 5 H s
83 -0.971893 3 C pz 112 0.866280 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.590336D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.324824 2 C s 125 -6.328714 6 C s
43 4.251197 2 C s 121 -4.251992 6 C s
138 2.274057 6 C dzz 55 -2.259445 2 C dxx
58 -2.267224 2 C dyy 60 -2.270531 2 C dzz
136 2.270084 6 C dyy 133 2.255223 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.609307D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.562751 2 C s 125 4.563379 6 C s
43 4.239856 2 C s 121 4.241148 6 C s
72 2.749665 3 C s 76 2.682497 3 C s
133 -2.116473 6 C dxx 55 -2.100151 2 C dxx
58 -2.103423 2 C dyy 60 -2.096114 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.668640D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.823457 3 C s 72 5.405046 3 C s
47 -3.506606 2 C s 125 -3.497329 6 C s
87 -2.935172 3 C dyy 89 -2.941284 3 C dzz
84 -2.909339 3 C dxx 95 -2.739527 3 C dzz
93 -2.690826 3 C dyy 90 -2.596164 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416210D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.766843 1 Cl s 150 3.773348 7 Cl s
5 3.402045 1 Cl s 149 3.407789 7 Cl s
3 -2.220765 1 Cl s 147 -2.224501 7 Cl s
26 -1.850629 1 Cl dxx 29 -1.848955 1 Cl dyy
31 -1.857398 1 Cl dzz 170 -1.855084 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417539D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.763842 1 Cl s 150 -3.757667 7 Cl s
5 3.465098 1 Cl s 149 -3.459334 7 Cl s
3 -2.224647 1 Cl s 147 2.220912 7 Cl s
26 -1.864890 1 Cl dxx 29 -1.867046 1 Cl dyy
31 -1.870043 1 Cl dzz 170 1.862858 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580981D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.154395 7 Cl pz 153 2.137076 7 Cl pz
11 2.112060 1 Cl py 8 2.095037 1 Cl py
159 -1.534329 7 Cl pz 14 -1.503810 1 Cl py
10 -1.181829 1 Cl px 7 -1.172348 1 Cl px
154 -0.897513 7 Cl px 151 -0.890240 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.587067D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.402393 1 Cl py 8 2.384243 1 Cl py
156 -1.861628 7 Cl pz 153 -1.847641 7 Cl pz
14 -1.717054 1 Cl py 154 1.546057 7 Cl px
151 1.534308 7 Cl px 159 1.331164 7 Cl pz
157 -1.104463 7 Cl px 17 0.944758 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597655D+01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.394222 1 Cl px 7 2.378490 1 Cl px
13 -1.726012 1 Cl px 155 1.615670 7 Cl py
152 1.605170 7 Cl py 154 1.560917 7 Cl px
151 1.550530 7 Cl px 158 -1.166084 7 Cl py
157 -1.124218 7 Cl px 156 0.989141 7 Cl pz
Vector 214 Occ=0.000000D+00 E= 2.598759D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.980084 3 C s 10 2.072821 1 Cl px
154 -2.082860 7 Cl px 7 2.059286 1 Cl px
151 -2.069153 7 Cl px 13 -1.493913 1 Cl px
157 1.499921 7 Cl px 11 1.230077 1 Cl py
8 1.221965 1 Cl py 155 -1.212723 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.692531D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.454601 1 Cl pz 12 2.448740 1 Cl pz
152 2.058450 7 Cl py 155 2.053454 7 Cl py
15 -1.913635 1 Cl pz 158 -1.605956 7 Cl py
18 1.420619 1 Cl pz 161 1.197577 7 Cl py
80 -1.113838 3 C s 153 -1.098678 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.722022D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.529851 1 Cl pz 12 2.517938 1 Cl pz
15 -2.001502 1 Cl pz 152 -1.882204 7 Cl py
155 -1.873045 7 Cl py 47 -1.857311 2 C s
125 1.859191 6 C s 18 1.539099 1 Cl pz
158 1.492928 7 Cl py 153 1.291632 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.473351D+01
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.386547 3 C s 47 4.338452 2 C s
125 4.346537 6 C s 72 3.556810 3 C s
43 3.418715 2 C s 121 3.423243 6 C s
68 -2.658804 3 C s 39 -2.563696 2 C s
117 -2.567432 6 C s 90 -1.733592 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498409D+01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.536842 2 C s 125 -7.532827 6 C s
43 3.580040 2 C s 121 -3.576138 6 C s
39 -3.194406 2 C s 117 3.191867 6 C s
61 -2.392288 2 C dxx 142 2.388818 6 C dyy
66 -2.264890 2 C dzz 144 2.200006 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.542018D+01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.823322 3 C s 47 -5.408324 2 C s
125 -5.405860 6 C s 72 3.832310 3 C s
68 -3.678993 3 C s 95 -2.785566 3 C dzz
93 -2.736818 3 C dyy 90 -2.648471 3 C dxx
87 -2.252450 3 C dyy 89 -2.257443 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211385D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.397918 1 Cl s 146 1.400762 7 Cl s
3 -1.247216 1 Cl s 147 -1.249754 7 Cl s
1 -1.098622 1 Cl s 145 -1.100857 7 Cl s
6 0.848429 1 Cl s 150 0.850185 7 Cl s
5 0.760612 1 Cl s 149 0.762170 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211496D+02
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.400849 1 Cl s 146 -1.398005 7 Cl s
3 -1.250180 1 Cl s 147 1.247643 7 Cl s
1 -1.100875 1 Cl s 145 1.098640 7 Cl s
6 0.844094 1 Cl s 150 -0.842403 7 Cl s
5 0.775406 1 Cl s 149 -0.773850 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.864 0.863 0.865
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.863 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.994 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 29 26 27 30
overlap 0.987 0.990 0.979 0.983 0.981 0.974 0.815 0.826 0.998 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.989 0.990 1.000 0.995 0.995 0.999 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.999 0.998 0.993 0.993 0.977 0.947 0.975 0.947 0.995 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.996 0.998 0.996 0.997 0.994 0.998 0.999 0.996 0.800 0.801
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 71 69
overlap 0.795 0.795 0.998 0.999 0.990 0.902 0.895 0.979 0.922 0.992
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.925 0.989 0.978 0.988 0.981 0.985 0.975 0.989 0.982 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.901 0.905 0.997 0.996 0.998 0.998 0.999 0.997 0.998 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.999 0.996 0.996 0.999 0.999 0.999 0.957 0.957 0.997 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.998 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.999 1.000 1.000 1.000 0.999 1.000 1.000 0.999 0.999 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 0.994
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.977 0.990 0.975 0.992 0.997 0.997 0.998 0.999 0.997 0.998
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.998 0.992 0.993 1.000 1.000 1.000 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.999 0.998
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = 0.05153140 y = -0.07038522 z = -0.04531803
moments of inertia (a.u.)
------------------
926.879237604998 73.923286053491 -486.210527877504
73.923286053491 1294.835216975028 21.082363852251
-486.210527877504 21.082363852251 670.475822749477
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.368463 -0.179010 0.131186 -0.320639
1 0 1 0 0.504867 0.239347 -0.185313 0.450834
1 0 0 1 0.325214 0.154716 -0.118794 0.289291
2 2 0 0 -23.891126 -153.439879 -147.120457 276.669210
2 1 1 0 0.416809 16.681755 15.782715 -32.047661
2 1 0 1 2.616075 -119.198778 -113.836255 235.651107
2 0 2 0 -26.929509 -60.497463 -58.015325 91.583279
2 0 1 1 0.711200 2.355243 1.846509 -3.490552
2 0 0 2 -24.913936 -209.953013 -200.268454 385.307531
Line search:
step= 1.00 grad=-2.9D-03 hess= 9.2D-04 energy= -1037.574817 mode=downhill
new step= 1.60 predicted energy= -1037.575142
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.87120467 -0.13951375 -1.92389172
2 C 6.0000 -1.31320924 -0.18173121 -0.21623086
3 C 6.0000 -0.66907461 0.91650201 0.58990454
4 H 1.0000 -0.94576063 1.88843181 0.17776012
5 H 1.0000 -1.07378093 0.87855741 1.60248597
6 C 6.0000 0.83517379 0.83665551 0.63824922
7 Cl 17.0000 1.42799613 -0.62267440 1.43311297
8 H 1.0000 -1.03384099 -1.18750913 0.14387663
9 H 1.0000 -2.40849949 -0.15876772 -0.21989143
10 H 1.0000 1.31586563 1.65624071 1.18386319
11 H 1.0000 1.28835035 0.83786651 -0.36858208
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.7861050792
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5194320895 0.7297723163 0.4682950329
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 15.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 356.0
Time prior to 1st pass: 356.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5748842714 -1.32D+03 2.61D-04 3.88D-04 366.6
2.85D-04 3.72D-04
d= 0,ls=0.0,diis 2 -1037.5751330480 -2.49D-04 6.01D-05 1.77D-05 376.9
4.56D-05 1.64D-05
d= 0,ls=0.0,diis 3 -1037.5751380425 -4.99D-06 2.05D-05 1.26D-05 388.0
1.54D-05 1.26D-05
d= 0,ls=0.0,diis 4 -1037.5751443002 -6.26D-06 6.36D-06 6.55D-07 398.5
8.81D-06 7.46D-07
d= 0,ls=0.0,diis 5 -1037.5751448314 -5.31D-07 4.09D-06 4.16D-07 410.5
9.35D-06 4.00D-07
Total DFT energy = -1037.575144831430
One electron energy = -1968.142512535434
Coulomb energy = 727.002361412253
Exchange-Corr. energy = -74.221098787407
Nuclear repulsion energy = 277.786105079158
Numeric. integr. density = 57.000035947236
Total iterative time = 54.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019728D+02
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019726D+02
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050069D+01
MO Center= -1.3D+00, -1.7D-01, -2.1D-01, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.563036 2 C s 39 0.453637 2 C s
47 0.058532 2 C s 116 -0.048721 6 C s
117 -0.039237 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050067D+01
MO Center= 8.2D-01, 8.3D-01, 6.3D-01, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.563035 6 C s 117 0.453640 6 C s
125 0.057797 6 C s 38 0.048714 2 C s
39 0.039267 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044438D+01
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565117 3 C s 68 0.455087 3 C s
76 0.064893 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780025D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609582 1 Cl s 3 0.503597 1 Cl s
2 -0.328134 1 Cl s 1 -0.121812 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.779820D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609583 7 Cl s 147 0.503595 7 Cl s
146 -0.328134 7 Cl s 145 -0.121812 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.514926D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.932899 1 Cl px 8 -0.650773 1 Cl py
9 -0.471521 1 Cl pz 10 0.250455 1 Cl px
11 -0.174710 1 Cl py 12 -0.126604 1 Cl pz
13 0.040463 1 Cl px 14 -0.028157 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.514710D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.027944 7 Cl py 153 0.608437 7 Cl pz
151 -0.298784 7 Cl px 155 0.275981 7 Cl py
156 0.163336 7 Cl pz 154 -0.080219 7 Cl px
158 0.044768 7 Cl py 159 0.026186 7 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.514070D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.116712 1 Cl pz 8 -0.455932 1 Cl py
12 0.299819 1 Cl pz 7 0.246802 1 Cl px
11 -0.122400 1 Cl py 10 0.066251 1 Cl px
15 0.048791 1 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.513866D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.063331 7 Cl pz 152 -0.540186 7 Cl py
151 0.305541 7 Cl px 156 0.285475 7 Cl pz
155 -0.145041 7 Cl py 154 0.082035 7 Cl px
159 0.046221 7 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.504701D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.940964 1 Cl py 7 0.765107 1 Cl px
11 0.252562 1 Cl py 9 0.215080 1 Cl pz
10 0.205362 1 Cl px 12 0.057729 1 Cl pz
14 0.040287 1 Cl py 13 0.032759 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.504495D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.155098 7 Cl px 152 0.409167 7 Cl py
154 0.310038 7 Cl px 153 -0.124051 7 Cl pz
155 0.109824 7 Cl py 157 0.049457 7 Cl px
156 -0.033296 7 Cl pz
Vector 14 Occ=1.000000D+00 E=-1.137052D+00
MO Center= 1.3D-02, -2.5D-02, -2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.400309 1 Cl s 149 0.398089 7 Cl s
4 -0.217581 1 Cl s 148 -0.216382 7 Cl s
43 0.190691 2 C s 121 0.189982 6 C s
72 0.141483 3 C s 6 0.120280 1 Cl s
150 0.119601 7 Cl s 3 -0.117160 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115595D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.466063 1 Cl s 149 -0.467771 7 Cl s
4 -0.253151 1 Cl s 148 0.254088 7 Cl s
121 -0.162143 6 C s 43 0.161167 2 C s
6 0.146994 1 Cl s 150 -0.147517 7 Cl s
3 -0.136411 1 Cl s 147 0.136914 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.004361D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.331608 3 C s 5 0.324019 1 Cl s
149 0.323960 7 Cl s 4 -0.174245 1 Cl s
148 -0.174222 7 Cl s 43 -0.170142 2 C s
121 -0.169858 6 C s 68 0.120169 3 C s
6 0.116525 1 Cl s 150 0.116499 7 Cl s
Vector 17 Occ=1.000000D+00 E=-9.120535D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313177 2 C s 121 -0.313166 6 C s
5 -0.250628 1 Cl s 149 0.250792 7 Cl s
4 0.135618 1 Cl s 148 -0.135711 7 Cl s
6 -0.112749 1 Cl s 150 0.112807 7 Cl s
39 -0.103987 2 C s 117 0.103980 6 C s
Vector 18 Occ=1.000000D+00 E=-8.246976D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.265568 3 C s 43 -0.212006 2 C s
121 -0.212123 6 C s 5 0.163926 1 Cl s
149 0.164075 7 Cl s 76 0.127068 3 C s
122 -0.100366 6 C px 18 -0.098120 1 Cl pz
183 -0.093918 8 H s 213 -0.093975 11 H s
Vector 19 Occ=1.000000D+00 E=-7.218064D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181309 2 C px 80 -0.180384 3 C s
193 -0.143249 9 H s 203 -0.143186 10 H s
16 0.128978 1 Cl px 40 0.123776 2 C px
124 -0.122980 6 C pz 123 -0.110810 6 C py
48 0.103950 2 C px 74 -0.101363 3 C py
Vector 20 Occ=1.000000D+00 E=-7.157068D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.156458 3 C pz 124 -0.148723 6 C pz
45 0.143237 2 C py 51 -0.130135 2 C s
129 0.130028 6 C s 183 -0.126337 8 H s
213 0.126065 11 H s 160 0.117817 7 Cl px
18 0.112908 1 Cl pz 17 0.108636 1 Cl py
Vector 21 Occ=1.000000D+00 E=-6.743248D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.229545 1 Cl pz 162 0.184373 7 Cl pz
161 -0.158017 7 Cl py 123 0.151092 6 C py
9 -0.144322 1 Cl pz 46 -0.130965 2 C pz
73 0.128574 3 C px 6 -0.117329 1 Cl s
150 0.117058 7 Cl s 153 -0.114411 7 Cl pz
Vector 22 Occ=1.000000D+00 E=-6.593372D-01
MO Center= 5.2D-02, -7.0D-02, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.233266 7 Cl py 18 0.229221 1 Cl pz
152 -0.145457 7 Cl py 160 -0.146061 7 Cl px
9 -0.144136 1 Cl pz 124 0.138282 6 C pz
46 -0.128661 2 C pz 45 0.125289 2 C py
183 -0.117207 8 H s 213 -0.117209 11 H s
Vector 23 Occ=1.000000D+00 E=-6.354570D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.210923 1 Cl px 44 0.175684 2 C px
122 0.164040 6 C px 73 -0.149358 3 C px
160 0.133393 7 Cl px 48 0.132137 2 C px
7 -0.128270 1 Cl px 161 0.127112 7 Cl py
40 0.115851 2 C px 193 -0.115474 9 H s
Vector 24 Occ=1.000000D+00 E=-6.144010D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.248233 7 Cl pz 17 0.195163 1 Cl py
18 -0.192679 1 Cl pz 153 -0.151105 7 Cl pz
74 -0.140589 3 C py 80 -0.134156 3 C s
9 0.120332 1 Cl pz 8 -0.117820 1 Cl py
97 -0.117182 4 H s 107 -0.117440 5 H s
Vector 25 Occ=1.000000D+00 E=-5.843857D-01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.201437 7 Cl py 75 -0.188454 3 C pz
18 -0.174383 1 Cl pz 97 0.174045 4 H s
107 -0.173788 5 H s 51 0.150206 2 C s
129 -0.150062 6 C s 74 0.144259 3 C py
79 -0.141634 3 C pz 71 -0.130284 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.548974D-01
MO Center= 1.1D-01, -1.7D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.342595 7 Cl pz 17 -0.275980 1 Cl py
16 0.240415 1 Cl px 153 -0.203854 7 Cl pz
165 0.197752 7 Cl pz 8 0.163412 1 Cl py
20 -0.154658 1 Cl py 159 0.153146 7 Cl pz
19 0.143062 1 Cl px 7 -0.141798 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.458055D-01
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.527133 3 C s 16 -0.382681 1 Cl px
160 0.255423 7 Cl px 7 0.227700 1 Cl px
19 -0.226250 1 Cl px 161 0.219816 7 Cl py
162 0.214784 7 Cl pz 13 -0.171116 1 Cl px
151 -0.152447 7 Cl px 163 0.152503 7 Cl px
Vector 28 Occ=1.000000D+00 E=-5.411607D-01
MO Center= 6.6D-02, -9.1D-02, -6.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.355465 1 Cl py 160 -0.276656 7 Cl px
162 0.220858 7 Cl pz 8 -0.209857 1 Cl py
20 0.206788 1 Cl py 151 0.164107 7 Cl px
163 -0.162856 7 Cl px 14 0.157274 1 Cl py
153 -0.129539 7 Cl pz 165 0.126474 7 Cl pz
Vector 29 Occ=1.000000D+00 E=-5.318004D-01
MO Center= 1.2D-01, -1.5D-01, -8.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.352516 7 Cl px 17 0.282432 1 Cl py
16 0.247332 1 Cl px 163 0.215982 7 Cl px
151 -0.210239 7 Cl px 20 0.170591 1 Cl py
8 -0.167858 1 Cl py 157 0.158227 7 Cl px
19 0.153400 1 Cl px 7 -0.147185 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.736331D-01
MO Center= 3.6D-03, -4.9D-02, -6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.700228 2 C s 129 1.667528 6 C s
22 -1.170188 1 Cl s 80 -1.148807 3 C s
166 -1.142239 7 Cl s 47 0.703061 2 C s
125 0.691346 6 C s 54 -0.501705 2 C pz
131 -0.470623 6 C py 21 -0.414142 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.700042D-01
MO Center= 5.5D-02, -3.0D-02, 8.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.183768 6 C s 51 1.134983 2 C s
166 1.037308 7 Cl s 22 -1.004201 1 Cl s
54 -0.475851 2 C pz 125 -0.449207 6 C s
47 0.429746 2 C s 131 0.389845 6 C py
25 -0.375842 1 Cl pz 21 -0.373356 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.464921D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.156359 3 C s 76 0.780287 3 C s
185 -0.662212 8 H s 215 -0.662705 11 H s
195 -0.504361 9 H s 205 -0.503923 10 H s
53 -0.440202 2 C py 131 0.432841 6 C py
99 -0.425097 4 H s 109 -0.424067 5 H s
Vector 33 Occ=0.000000D+00 E=-1.182750D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.105099 3 C s 51 -1.747925 2 C s
129 -1.720049 6 C s 185 1.263595 8 H s
215 1.226951 11 H s 76 0.767114 3 C s
205 -0.675072 10 H s 99 -0.654419 4 H s
195 -0.654385 9 H s 109 -0.609056 5 H s
Vector 34 Occ=0.000000D+00 E=-1.181679D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.092906 5 H s 99 1.067211 4 H s
215 0.910478 11 H s 185 -0.858272 8 H s
129 -0.747169 6 C s 51 0.676391 2 C s
83 0.664884 3 C pz 195 -0.559604 9 H s
205 0.529947 10 H s 82 -0.477025 3 C py
Vector 35 Occ=0.000000D+00 E=-1.068295D-01
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.483001 9 H s 205 -1.482361 10 H s
131 1.277584 6 C py 99 1.068491 4 H s
109 -1.071198 5 H s 81 -1.008708 3 C px
82 -0.983181 3 C py 52 0.909729 2 C px
54 -0.887541 2 C pz 51 -0.854296 2 C s
Vector 36 Occ=0.000000D+00 E=-8.921080D-02
MO Center= -5.7D-01, 7.8D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.879267 9 H s 205 1.881648 10 H s
51 1.622953 2 C s 129 1.619779 6 C s
99 -1.492257 4 H s 109 -1.492717 5 H s
52 1.334722 2 C px 82 1.185612 3 C py
131 -1.112097 6 C py 80 -0.997871 3 C s
Vector 37 Occ=0.000000D+00 E=-7.966295D-02
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.321896 3 C s 51 -11.204445 2 C s
129 -11.200477 6 C s 130 2.875929 6 C px
82 -2.757645 3 C py 53 -2.301580 2 C py
76 2.167061 3 C s 52 -2.106558 2 C px
81 2.011136 3 C px 83 -1.771652 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.559150D-02
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.088775 8 H s 215 -2.089304 11 H s
99 1.454638 4 H s 109 -1.452948 5 H s
22 -1.193501 1 Cl s 54 -1.184702 2 C pz
166 1.187305 7 Cl s 51 1.150411 2 C s
195 -1.112772 9 H s 129 -1.107051 6 C s
Vector 39 Occ=0.000000D+00 E=-6.391413D-02
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.062047 2 C s 129 -5.061224 6 C s
130 2.915758 6 C px 53 2.421929 2 C py
83 2.151786 3 C pz 52 1.864263 2 C px
99 1.716272 4 H s 109 -1.716696 5 H s
81 1.539438 3 C px 22 -1.139362 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.345863D-02
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.948593 3 C s 22 -2.161933 1 Cl s
166 -2.165380 7 Cl s 82 -1.525830 3 C py
51 1.423902 2 C s 129 1.420932 6 C s
54 -1.377163 2 C pz 81 1.118134 3 C px
131 -1.085311 6 C py 25 -0.990142 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.114061D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.315274 2 C s 129 -5.322545 6 C s
22 -2.671983 1 Cl s 166 2.666064 7 Cl s
52 2.381438 2 C px 131 2.250402 6 C py
81 -1.965749 3 C px 185 -1.972300 8 H s
215 1.972525 11 H s 99 -1.934210 4 H s
Vector 42 Occ=0.000000D+00 E=-3.701317D-02
MO Center= 5.6D-01, -7.7D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.651919 1 Cl s 166 1.651748 7 Cl s
25 1.512960 1 Cl pz 167 -1.201352 7 Cl px
52 -1.151597 2 C px 195 -1.127850 9 H s
205 -1.130020 10 H s 168 0.880694 7 Cl py
131 0.859366 6 C py 80 -0.827339 3 C s
Vector 43 Occ=0.000000D+00 E=-2.688425D-02
MO Center= 3.9D-01, -5.6D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.177360 2 C s 129 -9.829062 6 C s
81 4.996147 3 C px 53 4.000372 2 C py
83 3.199585 3 C pz 130 3.005932 6 C px
132 -2.197185 6 C pz 82 1.982276 3 C py
185 1.620974 8 H s 215 -1.592410 11 H s
Vector 44 Occ=0.000000D+00 E=-2.682593D-02
MO Center= 3.8D-02, -1.7D-02, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.529460 3 C s 129 -11.054110 6 C s
51 -9.704122 2 C s 130 3.887765 6 C px
82 -3.007958 3 C py 81 2.609606 3 C px
52 -2.321553 2 C px 54 -2.300626 2 C pz
83 -1.811532 3 C pz 53 -1.743129 2 C py
Vector 45 Occ=0.000000D+00 E=-1.771260D-02
MO Center= -6.0D-01, 8.2D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.628138 3 C s 22 1.867949 1 Cl s
166 1.870016 7 Cl s 195 -1.605336 9 H s
205 -1.610350 10 H s 131 1.444172 6 C py
76 -1.277100 3 C s 52 -1.149777 2 C px
82 -1.054975 3 C py 185 -0.910428 8 H s
Vector 46 Occ=0.000000D+00 E=-1.286563D-02
MO Center= -2.9D-01, 4.0D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.069895 3 C s 129 -4.891922 6 C s
51 -4.828624 2 C s 99 -2.269314 4 H s
109 -2.251064 5 H s 195 1.331996 9 H s
205 1.319539 10 H s 82 -1.137599 3 C py
76 -1.115149 3 C s 81 0.815380 3 C px
Vector 47 Occ=0.000000D+00 E=-1.279983D-02
MO Center= -1.4D-01, 1.9D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.390389 2 C s 129 -3.236676 6 C s
131 2.376115 6 C py 52 2.288831 2 C px
166 1.467687 7 Cl s 22 -1.454338 1 Cl s
23 -1.108982 1 Cl px 109 1.086857 5 H s
54 -1.020652 2 C pz 99 -1.016099 4 H s
Vector 48 Occ=0.000000D+00 E=-9.076004D-03
MO Center= -3.4D-02, 4.9D-02, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.173785 6 C s 51 4.140183 2 C s
22 -2.390315 1 Cl s 166 2.384832 7 Cl s
53 2.131978 2 C py 132 -1.956956 6 C pz
99 -1.925805 4 H s 109 1.915194 5 H s
54 -1.483264 2 C pz 131 1.389876 6 C py
Vector 49 Occ=0.000000D+00 E= 4.283972D-03
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.192727 2 C s 129 9.195249 6 C s
80 -5.983068 3 C s 82 3.286740 3 C py
81 -2.397459 3 C px 132 -2.299411 6 C pz
83 2.112739 3 C pz 52 1.917405 2 C px
195 -1.830219 9 H s 205 -1.815620 10 H s
Vector 50 Occ=0.000000D+00 E= 6.342999D-03
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.980622 2 C s 129 -15.981755 6 C s
83 4.499656 3 C pz 81 4.313702 3 C px
22 -3.903545 1 Cl s 166 3.903188 7 Cl s
185 -2.922534 8 H s 215 2.930511 11 H s
99 2.683208 4 H s 109 -2.687184 5 H s
Vector 51 Occ=0.000000D+00 E= 1.392573D-02
MO Center= -7.6D-01, 1.1D+00, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.701849 6 C s 51 14.538852 2 C s
52 7.872449 2 C px 205 -7.752675 10 H s
195 7.638652 9 H s 131 5.757623 6 C py
22 -5.081800 1 Cl s 166 4.995576 7 Cl s
215 4.367012 11 H s 185 -4.166353 8 H s
Vector 52 Occ=0.000000D+00 E= 1.398554D-02
MO Center= -4.9D-01, 5.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.895531 3 C s 185 4.365844 8 H s
215 4.152614 11 H s 51 -3.713167 2 C s
109 -3.136084 5 H s 132 3.091063 6 C pz
99 -3.027999 4 H s 129 -3.027077 6 C s
52 -2.588191 2 C px 195 -2.566930 9 H s
Vector 53 Occ=0.000000D+00 E= 2.251468D-02
MO Center= -9.8D-01, 1.3D+00, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.088755 2 C s 129 -14.107759 6 C s
81 6.792185 3 C px 99 -4.770011 4 H s
109 4.778547 5 H s 82 4.368270 3 C py
53 4.092259 2 C py 185 3.178924 8 H s
132 -3.162560 6 C pz 215 -3.167455 11 H s
Vector 54 Occ=0.000000D+00 E= 2.506281D-02
MO Center= 3.1D-01, -4.3D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.653659 2 C s 129 7.615121 6 C s
215 -4.429414 11 H s 185 -4.404900 8 H s
76 3.102095 3 C s 80 2.608475 3 C s
130 2.444625 6 C px 22 -2.272376 1 Cl s
166 -2.278530 7 Cl s 47 -2.188548 2 C s
Vector 55 Occ=0.000000D+00 E= 3.186675D-02
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.833770 3 C pz 185 6.096626 8 H s
215 -6.097392 11 H s 99 6.046861 4 H s
109 -6.048886 5 H s 132 -5.969360 6 C pz
53 5.058666 2 C py 82 -3.720372 3 C py
81 3.554750 3 C px 52 -3.139702 2 C px
Vector 56 Occ=0.000000D+00 E= 3.996927D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.540122 1 Cl s 166 -4.558004 7 Cl s
130 3.997967 6 C px 81 3.532997 3 C px
54 3.003392 2 C pz 53 2.333414 2 C py
185 1.945915 8 H s 215 -1.935015 11 H s
82 1.907114 3 C py 51 1.872998 2 C s
Vector 57 Occ=0.000000D+00 E= 4.305062D-02
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.913174 3 C s 51 -19.714786 2 C s
129 -19.696592 6 C s 195 5.886471 9 H s
205 5.881594 10 H s 53 -5.042833 2 C py
99 -4.625188 4 H s 109 -4.643451 5 H s
22 4.545121 1 Cl s 166 4.541216 7 Cl s
Vector 58 Occ=0.000000D+00 E= 4.929620D-02
MO Center= 1.2D-01, -1.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.938490 1 Cl s 166 -8.917418 7 Cl s
54 7.945421 2 C pz 82 6.909977 3 C py
131 -6.570003 6 C py 83 -5.051094 3 C pz
81 5.002006 3 C px 185 -3.816495 8 H s
215 3.823397 11 H s 132 3.703478 6 C pz
Vector 59 Occ=0.000000D+00 E= 7.922896D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.386436 3 C s 22 -14.319049 1 Cl s
166 -14.312787 7 Cl s 54 -6.243616 2 C pz
131 -6.191237 6 C py 25 -4.292760 1 Cl pz
82 -3.852198 3 C py 130 3.416046 6 C px
168 -3.293306 7 Cl py 195 2.849384 9 H s
Vector 60 Occ=0.000000D+00 E= 8.178684D-02
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.131756 3 C s 129 -26.139369 6 C s
51 -26.003222 2 C s 130 10.042010 6 C px
82 -8.017318 3 C py 53 -6.417824 2 C py
52 -6.198944 2 C px 81 5.901987 3 C px
83 -5.165041 3 C pz 54 -4.915215 2 C pz
Vector 61 Occ=0.000000D+00 E= 9.251894D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.563068 2 C s 129 -32.559419 6 C s
81 13.838281 3 C px 130 10.404585 6 C px
82 7.860666 3 C py 53 7.494340 2 C py
52 6.151996 2 C px 166 4.328437 7 Cl s
22 -4.304081 1 Cl s 54 4.216962 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.518720D-02
MO Center= 6.1D-02, -8.3D-02, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.123250 2 C px 132 5.668494 6 C pz
166 -5.378221 7 Cl s 22 5.267447 1 Cl s
185 -4.682996 8 H s 215 4.659358 11 H s
195 4.156034 9 H s 205 -4.170110 10 H s
99 3.357089 4 H s 109 -3.344960 5 H s
Vector 63 Occ=0.000000D+00 E= 1.038567D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 37.073074 2 C s 129 37.035386 6 C s
80 -36.830677 3 C s 22 -13.174846 1 Cl s
166 -13.155245 7 Cl s 76 -8.015086 3 C s
47 3.893779 2 C s 125 3.904226 6 C s
215 -3.713180 11 H s 185 -3.673139 8 H s
Vector 64 Occ=0.000000D+00 E= 1.494340D-01
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.288769 2 C s 129 -53.246716 6 C s
22 -18.742222 1 Cl s 166 18.756559 7 Cl s
81 9.586600 3 C px 131 7.552747 6 C py
52 7.159278 2 C px 130 5.312785 6 C px
53 5.017677 2 C py 83 4.616106 3 C pz
Vector 65 Occ=0.000000D+00 E= 1.638708D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.911209 3 C s 22 -10.423483 1 Cl s
166 -10.375904 7 Cl s 98 -4.477647 4 H s
54 -4.452399 2 C pz 108 -4.474588 5 H s
82 -4.144263 3 C py 47 -3.500721 2 C s
125 -3.501565 6 C s 131 -3.386523 6 C py
Vector 66 Occ=0.000000D+00 E= 1.952897D-01
MO Center= -2.2D-02, 3.0D-02, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.211510 3 C s 80 -8.700788 3 C s
129 7.628212 6 C s 51 7.577218 2 C s
72 -2.849449 3 C s 82 2.568132 3 C py
81 -1.876481 3 C px 47 -1.713214 2 C s
125 -1.719014 6 C s 83 1.649535 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.991460D-01
MO Center= 4.5D-02, -6.4D-02, -4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.046131 3 C s 22 -4.878734 1 Cl s
166 -4.877887 7 Cl s 76 -3.321728 3 C s
82 -2.551867 3 C py 54 -2.096684 2 C pz
81 1.868303 3 C px 131 -1.691666 6 C py
83 -1.663383 3 C pz 130 1.455838 6 C px
Vector 68 Occ=0.000000D+00 E= 2.206666D-01
MO Center= 1.5D-02, -2.0D-02, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.434755 2 C s 125 -5.431706 6 C s
52 -4.162238 2 C px 131 -3.536400 6 C py
129 3.114621 6 C s 51 -3.085795 2 C s
166 -2.445337 7 Cl s 22 2.414650 1 Cl s
6 -2.363568 1 Cl s 150 2.367187 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.290596D-01
MO Center= 1.5D-01, -2.2D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.130201 2 C px 132 3.630460 6 C pz
195 2.879864 9 H s 205 -2.838211 10 H s
22 2.263832 1 Cl s 130 2.232678 6 C px
6 -2.124084 1 Cl s 150 2.096435 7 Cl s
166 -2.057794 7 Cl s 54 2.008474 2 C pz
Vector 70 Occ=0.000000D+00 E= 2.301104D-01
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.597389 2 C s 129 16.573467 6 C s
22 -9.916957 1 Cl s 166 -9.959946 7 Cl s
80 4.825420 3 C s 184 -3.412781 8 H s
214 -3.388565 11 H s 25 -3.329182 1 Cl pz
98 -3.113847 4 H s 108 -3.072380 5 H s
Vector 71 Occ=0.000000D+00 E= 2.360715D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.043705 3 C pz 82 -4.868287 3 C py
99 4.019430 4 H s 109 -4.031892 5 H s
129 3.514360 6 C s 51 -3.414636 2 C s
131 3.173997 6 C py 54 -2.541489 2 C pz
108 -2.284230 5 H s 98 2.259993 4 H s
Vector 72 Occ=0.000000D+00 E= 2.374536D-01
MO Center= 3.5D-03, -2.6D-03, -6.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.829416 3 C s 76 5.162051 3 C s
52 4.705378 2 C px 47 -4.650731 2 C s
125 -4.632998 6 C s 131 -4.229169 6 C py
22 -3.586941 1 Cl s 166 -3.591446 7 Cl s
132 -3.400888 6 C pz 195 3.108620 9 H s
Vector 73 Occ=0.000000D+00 E= 2.512603D-01
MO Center= -5.9D-02, 8.3D-02, 5.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.283870 6 C pz 83 -4.325562 3 C pz
215 4.282617 11 H s 53 -4.260959 2 C py
185 -4.279542 8 H s 47 3.718708 2 C s
125 -3.726816 6 C s 52 3.667220 2 C px
129 -3.044040 6 C s 51 2.982956 2 C s
Vector 74 Occ=0.000000D+00 E= 2.626843D-01
MO Center= 6.5D-02, -8.8D-02, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.747508 3 C s 51 -16.080380 2 C s
129 -16.094933 6 C s 76 -6.865311 3 C s
47 5.499377 2 C s 125 5.502474 6 C s
130 3.838723 6 C px 82 -2.723837 3 C py
53 -2.571959 2 C py 52 -2.492711 2 C px
Vector 75 Occ=0.000000D+00 E= 2.742177D-01
MO Center= 7.7D-02, -1.0D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.640130 2 C s 129 -8.610555 6 C s
83 -5.340339 3 C pz 99 -4.911018 4 H s
109 4.915375 5 H s 82 4.461258 3 C py
52 2.819781 2 C px 185 -2.650927 8 H s
215 2.648945 11 H s 22 -2.575590 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.811762D-01
MO Center= 6.1D-02, -8.4D-02, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.181026 3 C s 129 -5.139929 6 C s
51 -5.106765 2 C s 76 -4.191834 3 C s
47 2.546398 2 C s 125 2.543187 6 C s
82 -1.813264 3 C py 6 -1.652575 1 Cl s
150 -1.651960 7 Cl s 72 1.478508 3 C s
Vector 77 Occ=0.000000D+00 E= 2.960476D-01
MO Center= 3.0D-02, -3.8D-02, -2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.289513 2 C s 129 -20.348821 6 C s
81 5.445140 3 C px 82 4.228443 3 C py
22 -4.121774 1 Cl s 166 4.110544 7 Cl s
52 3.542212 2 C px 130 3.486564 6 C px
184 -2.457396 8 H s 214 2.457882 11 H s
Vector 78 Occ=0.000000D+00 E= 3.029715D-01
MO Center= 7.4D-03, -1.1D-02, -5.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.789904 3 C s 51 -11.112713 2 C s
129 -11.016199 6 C s 47 -4.970807 2 C s
125 -4.966498 6 C s 130 2.640471 6 C px
82 -2.230937 3 C py 53 -2.103281 2 C py
76 -1.923710 3 C s 43 1.629705 2 C s
Vector 79 Occ=0.000000D+00 E= 3.176198D-01
MO Center= -7.8D-02, 1.1D-01, 6.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.788603 2 C s 129 -3.787856 6 C s
52 3.370532 2 C px 205 -2.748180 10 H s
195 2.732873 9 H s 132 2.488158 6 C pz
185 -2.459905 8 H s 215 2.463926 11 H s
131 1.945274 6 C py 130 1.615905 6 C px
Vector 80 Occ=0.000000D+00 E= 3.293061D-01
MO Center= -5.9D-02, 8.4D-02, 5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.535691 1 Cl s 166 8.557961 7 Cl s
80 -5.885831 3 C s 129 -5.019570 6 C s
51 -4.942011 2 C s 52 -4.700029 2 C px
131 4.555081 6 C py 195 -3.097429 9 H s
205 -3.067537 10 H s 184 2.784072 8 H s
Vector 81 Occ=0.000000D+00 E= 3.333350D-01
MO Center= 1.5D-01, -2.1D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.852776 2 C s 129 -7.795849 6 C s
81 3.237276 3 C px 82 3.104016 3 C py
99 -2.139820 4 H s 109 2.136044 5 H s
22 -1.961793 1 Cl s 205 1.908552 10 H s
131 -1.866580 6 C py 195 -1.875903 9 H s
Vector 82 Occ=0.000000D+00 E= 3.413444D-01
MO Center= -4.4D-02, 6.1D-02, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.838756 1 Cl s 166 -5.845715 7 Cl s
47 -5.306549 2 C s 125 5.305005 6 C s
81 3.689378 3 C px 82 3.474785 3 C py
131 -2.971851 6 C py 54 2.541610 2 C pz
185 2.537767 8 H s 215 -2.541750 11 H s
Vector 83 Occ=0.000000D+00 E= 3.486514D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.746192 3 C s 51 -12.551969 2 C s
129 -12.536547 6 C s 22 5.106066 1 Cl s
166 5.098856 7 Cl s 47 3.013559 2 C s
125 3.009795 6 C s 52 -2.506687 2 C px
130 2.453152 6 C px 167 -1.619671 7 Cl px
Vector 84 Occ=0.000000D+00 E= 3.807138D-01
MO Center= -8.1D-02, 1.1D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.373834 3 C s 51 -6.448722 2 C s
129 -6.428691 6 C s 22 -5.122761 1 Cl s
166 -5.123768 7 Cl s 54 -2.872094 2 C pz
76 2.795645 3 C s 130 2.673774 6 C px
82 -2.653025 3 C py 195 2.551984 9 H s
Vector 85 Occ=0.000000D+00 E= 3.886946D-01
MO Center= -6.2D-01, 8.3D-01, 5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.739019 2 C s 125 -6.626344 6 C s
194 -4.482193 9 H s 204 4.471107 10 H s
51 3.642168 2 C s 129 -3.564420 6 C s
132 -2.785021 6 C pz 52 -2.373930 2 C px
43 -1.942784 2 C s 48 -1.951941 2 C px
Vector 86 Occ=0.000000D+00 E= 3.915998D-01
MO Center= -5.6D-02, 9.1D-02, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.572854 3 C s 125 -7.407138 6 C s
47 -7.317290 2 C s 129 -5.289049 6 C s
51 -5.240097 2 C s 22 4.417988 1 Cl s
166 4.429145 7 Cl s 130 2.668420 6 C px
52 -2.505377 2 C px 121 2.424296 6 C s
Vector 87 Occ=0.000000D+00 E= 4.030151D-01
MO Center= -9.9D-01, 1.4D+00, 8.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.291306 3 C s 76 4.008191 3 C s
51 -3.378468 2 C s 129 -3.385121 6 C s
47 2.791352 2 C s 125 2.785849 6 C s
78 2.618632 3 C py 99 2.482999 4 H s
109 2.488218 5 H s 82 -2.301429 3 C py
Vector 88 Occ=0.000000D+00 E= 4.073658D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.929855 6 C s 47 -4.894309 2 C s
22 4.827727 1 Cl s 166 -4.834076 7 Cl s
131 -4.167481 6 C py 52 -3.065931 2 C px
184 2.909619 8 H s 214 -2.916934 11 H s
54 2.815954 2 C pz 51 -2.510785 2 C s
Vector 89 Occ=0.000000D+00 E= 4.193499D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.433477 1 Cl s 150 -4.427975 7 Cl s
51 -4.167701 2 C s 129 4.087255 6 C s
98 -3.312568 4 H s 108 3.312475 5 H s
82 2.980026 3 C py 79 -2.665868 3 C pz
185 2.580264 8 H s 215 -2.568332 11 H s
Vector 90 Occ=0.000000D+00 E= 4.257309D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.316434 1 Cl s 166 8.329067 7 Cl s
47 6.420596 2 C s 125 6.416219 6 C s
6 -4.507578 1 Cl s 150 -4.500721 7 Cl s
194 -3.572099 9 H s 204 -3.576630 10 H s
131 2.885905 6 C py 76 -2.576306 3 C s
Vector 91 Occ=0.000000D+00 E= 4.363042D-01
MO Center= -1.5D-02, 2.5D-02, 1.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.089807 3 C s 51 -22.019191 2 C s
129 -22.068825 6 C s 76 7.718553 3 C s
47 -6.621029 2 C s 125 -6.643968 6 C s
166 3.924518 7 Cl s 22 3.902546 1 Cl s
6 3.710433 1 Cl s 150 3.718312 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.658888D-01
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.230830 1 Cl s 166 -6.209097 7 Cl s
47 -5.803169 2 C s 125 5.781191 6 C s
6 -5.225802 1 Cl s 150 5.233103 7 Cl s
77 -4.761845 3 C px 83 3.969383 3 C pz
130 3.706234 6 C px 126 -3.368576 6 C px
Vector 93 Occ=0.000000D+00 E= 4.711844D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.745969 2 C s 129 -31.727307 6 C s
47 11.334147 2 C s 125 -11.335149 6 C s
22 -8.547034 1 Cl s 166 8.516248 7 Cl s
184 -6.268374 8 H s 214 6.264418 11 H s
81 5.721080 3 C px 82 5.385901 3 C py
Vector 94 Occ=0.000000D+00 E= 4.775478D-01
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.999638 3 C s 76 19.510115 3 C s
51 -6.705276 2 C s 129 -6.641456 6 C s
98 -6.420815 4 H s 108 -6.420098 5 H s
47 -5.637707 2 C s 125 -5.610730 6 C s
72 -4.063227 3 C s 166 -3.880352 7 Cl s
Vector 95 Occ=0.000000D+00 E= 5.108486D-01
MO Center= -1.1D-01, 1.5D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -13.222410 2 C s 129 -13.236907 6 C s
22 12.057302 1 Cl s 166 12.069316 7 Cl s
80 -7.160479 3 C s 131 3.819027 6 C py
54 3.760182 2 C pz 184 3.470726 8 H s
214 3.475723 11 H s 6 -3.061346 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.231058D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.180085 2 C s 129 -16.138263 6 C s
47 -10.410521 2 C s 125 10.397012 6 C s
81 5.033216 3 C px 77 -4.863079 3 C px
130 3.900155 6 C px 78 -3.309242 3 C py
126 -3.088028 6 C px 49 -3.029255 2 C py
Vector 97 Occ=0.000000D+00 E= 5.468037D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.775250 2 C s 129 -12.835736 6 C s
166 6.723720 7 Cl s 22 -6.687291 1 Cl s
83 3.599889 3 C pz 132 -3.276109 6 C pz
6 3.012237 1 Cl s 150 -2.960736 7 Cl s
54 -2.874940 2 C pz 81 2.404460 3 C px
Vector 98 Occ=0.000000D+00 E= 5.474143D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.358000 3 C s 80 4.636720 3 C s
47 -2.443578 2 C s 125 -2.444844 6 C s
126 2.425001 6 C px 98 -2.210205 4 H s
108 -2.206818 5 H s 150 -1.817502 7 Cl s
6 -1.709036 1 Cl s 50 -1.681326 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.780057D-01
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.994137 3 C s 51 -18.009022 2 C s
129 -18.015398 6 C s 76 -15.357669 3 C s
47 5.503019 2 C s 125 5.517273 6 C s
130 3.762170 6 C px 72 3.617148 3 C s
82 -3.421272 3 C py 53 -2.916447 2 C py
Vector 100 Occ=0.000000D+00 E= 6.000163D-01
MO Center= 1.1D-02, -1.5D-02, -9.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.564520 2 C s 129 -11.561052 6 C s
47 -4.656319 2 C s 125 4.667061 6 C s
22 -3.272306 1 Cl s 166 3.272238 7 Cl s
52 2.793931 2 C px 81 2.328002 3 C px
79 -2.295197 3 C pz 131 2.177626 6 C py
Vector 101 Occ=0.000000D+00 E= 6.123847D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.502093 2 C s 129 -9.538487 6 C s
22 -3.062711 1 Cl s 166 3.070125 7 Cl s
47 -1.896871 2 C s 125 1.905196 6 C s
81 1.852876 3 C px 48 -1.759590 2 C px
194 -1.518902 9 H s 204 1.525288 10 H s
Vector 102 Occ=0.000000D+00 E= 6.411783D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.339843 3 C s 47 -7.901968 2 C s
125 -7.894644 6 C s 51 6.361915 2 C s
129 6.345165 6 C s 80 -6.276224 3 C s
6 3.234548 1 Cl s 150 3.241599 7 Cl s
72 -2.866951 3 C s 22 -2.696634 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.651690D-01
MO Center= 3.5D-02, -5.1D-02, -3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.773422 2 C s 129 -11.743481 6 C s
47 -8.612949 2 C s 125 8.596332 6 C s
6 6.242004 1 Cl s 150 -6.214161 7 Cl s
22 -4.256769 1 Cl s 166 4.240120 7 Cl s
81 2.490221 3 C px 77 -2.332284 3 C px
Vector 104 Occ=0.000000D+00 E= 6.966969D-01
MO Center= 1.1D-01, -1.5D-01, -9.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.124355 3 C s 6 -7.302257 1 Cl s
150 -7.318769 7 Cl s 72 -4.004777 3 C s
80 -3.414447 3 C s 22 3.187707 1 Cl s
166 3.197836 7 Cl s 129 -2.997100 6 C s
51 -2.972449 2 C s 5 2.805437 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.854687D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.953837 2 C s 125 -5.952471 6 C s
6 -4.943974 1 Cl s 150 4.944085 7 Cl s
83 -3.008124 3 C pz 22 2.216809 1 Cl s
166 -2.214710 7 Cl s 49 2.113031 2 C py
82 2.002815 3 C py 126 1.959316 6 C px
Vector 106 Occ=0.000000D+00 E= 7.984000D-01
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -8.337543 3 C s 47 7.848151 2 C s
125 7.870137 6 C s 129 -2.691789 6 C s
51 -2.670813 2 C s 80 2.545159 3 C s
6 -2.462998 1 Cl s 150 -2.472294 7 Cl s
78 2.411504 3 C py 22 1.841702 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.406252D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.645871 3 C s 47 -4.425816 2 C s
125 -4.398342 6 C s 80 -3.878283 3 C s
51 3.830458 2 C s 129 3.841664 6 C s
78 -2.715222 3 C py 6 2.657502 1 Cl s
150 2.641945 7 Cl s 48 -2.567856 2 C px
Vector 108 Occ=0.000000D+00 E= 8.528240D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.973123 2 C s 125 -4.990327 6 C s
51 4.289559 2 C s 129 -4.282764 6 C s
6 -3.139668 1 Cl s 150 3.145981 7 Cl s
52 1.977990 2 C px 132 1.646080 6 C pz
184 -1.646242 8 H s 214 1.646693 11 H s
Vector 109 Occ=0.000000D+00 E= 8.922469D-01
MO Center= -5.6D-01, 4.4D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.802245 3 C s 49 2.632581 2 C py
47 -2.277306 2 C s 76 1.733151 3 C s
128 1.730782 6 C pz 72 -1.653958 3 C s
126 -1.514411 6 C px 183 1.459253 8 H s
51 -1.350810 2 C s 125 -1.331297 6 C s
Vector 110 Occ=0.000000D+00 E= 8.925457D-01
MO Center= -2.1D-01, 6.2D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.998886 6 C s 127 2.914385 6 C py
48 2.897832 2 C px 129 -2.903281 6 C s
77 -2.662145 3 C px 51 2.591478 2 C s
47 2.362622 2 C s 203 -2.190751 10 H s
78 -2.173107 3 C py 193 1.999678 9 H s
Vector 111 Occ=0.000000D+00 E= 9.261203D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.955587 2 C s 125 3.969714 6 C s
80 3.273952 3 C s 150 -3.225778 7 Cl s
6 -3.207170 1 Cl s 51 -2.753241 2 C s
129 -2.759345 6 C s 76 -2.384312 3 C s
128 2.165108 6 C pz 121 -1.558176 6 C s
Vector 112 Occ=0.000000D+00 E= 9.497514D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.809303 6 C py 47 2.695798 2 C s
77 -2.669663 3 C px 125 -2.682160 6 C s
6 -2.444940 1 Cl s 150 2.424070 7 Cl s
129 -2.283195 6 C s 51 2.252869 2 C s
82 2.149304 3 C py 48 2.047425 2 C px
Vector 113 Occ=0.000000D+00 E= 9.709431D-01
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.178843 2 C s 129 -6.189617 6 C s
79 -5.472148 3 C pz 128 4.523229 6 C pz
78 3.470639 3 C py 49 -3.009805 2 C py
50 2.926806 2 C pz 98 -2.126810 4 H s
108 2.123669 5 H s 22 -2.088109 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.912233D-01
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.306078 2 C s 129 5.281185 6 C s
80 -5.173344 3 C s 47 2.824609 2 C s
125 2.806605 6 C s 76 -2.077497 3 C s
22 -1.790896 1 Cl s 166 -1.788457 7 Cl s
127 -1.691260 6 C py 184 -1.575334 8 H s
Vector 115 Occ=0.000000D+00 E= 1.000749D+00
MO Center= -3.5D-01, 4.7D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.867614 3 C pz 127 1.797921 6 C py
48 1.515432 2 C px 78 -1.402361 3 C py
141 1.237130 6 C dxz 97 1.117818 4 H s
107 -1.120624 5 H s 81 -1.091869 3 C px
213 1.042305 11 H s 183 -1.034236 8 H s
Vector 116 Occ=0.000000D+00 E= 1.013505D+00
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.155157 2 C s 125 6.145993 6 C s
6 -3.614973 1 Cl s 150 -3.620269 7 Cl s
76 -3.375260 3 C s 43 -2.197722 2 C s
121 -2.191969 6 C s 127 -2.104760 6 C py
80 2.087076 3 C s 144 -1.913890 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.079710D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.308954 2 C s 125 6.339897 6 C s
76 -4.947635 3 C s 126 -3.770788 6 C px
50 3.070445 2 C pz 49 2.130376 2 C py
72 -2.125493 3 C s 80 -1.913648 3 C s
22 1.857506 1 Cl s 166 1.845100 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.089777D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.148966 2 C s 129 -4.154701 6 C s
77 2.138585 3 C px 65 1.835468 2 C dyz
139 -1.527251 6 C dxx 78 1.431184 3 C py
22 -1.378304 1 Cl s 166 1.383405 7 Cl s
64 1.272833 2 C dyy 140 1.210593 6 C dxy
Vector 119 Occ=0.000000D+00 E= 1.090699D+00
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.100267 2 C s 125 -10.091853 6 C s
48 3.584888 2 C px 126 3.377905 6 C px
43 -3.233830 2 C s 121 3.230335 6 C s
81 -2.910487 3 C px 51 -2.842601 2 C s
129 2.830701 6 C s 184 -2.621421 8 H s
Vector 120 Occ=0.000000D+00 E= 1.113054D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.994240 3 C s 78 -2.974989 3 C py
51 2.227992 2 C s 129 2.209972 6 C s
77 2.168221 3 C px 6 -2.022915 1 Cl s
150 -2.022904 7 Cl s 63 -1.978089 2 C dxz
79 -1.919091 3 C pz 128 1.452367 6 C pz
Vector 121 Occ=0.000000D+00 E= 1.116598D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.409699 3 C s 22 -3.054041 1 Cl s
166 -3.054867 7 Cl s 51 2.820489 2 C s
129 2.816178 6 C s 95 2.655668 3 C dzz
126 2.569078 6 C px 76 -2.277662 3 C s
93 2.084905 3 C dyy 80 -2.010414 3 C s
Vector 122 Occ=0.000000D+00 E= 1.147520D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.046228 2 C s 129 -8.029645 6 C s
6 -3.587885 1 Cl s 150 3.592046 7 Cl s
126 -2.859281 6 C px 50 -2.742952 2 C pz
83 1.978360 3 C pz 79 -1.866012 3 C pz
49 -1.775075 2 C py 81 1.567819 3 C px
Vector 123 Occ=0.000000D+00 E= 1.212737D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.195895 2 C s 126 3.096421 6 C px
129 -3.109088 6 C s 48 3.067699 2 C px
125 -2.638914 6 C s 47 2.531485 2 C s
77 1.865677 3 C px 203 -1.681642 10 H s
193 1.633853 9 H s 90 1.579080 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.216885D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.071342 3 C s 47 5.545855 2 C s
125 5.467121 6 C s 129 -4.921504 6 C s
51 -4.860587 2 C s 61 -3.653179 2 C dxx
43 -3.481581 2 C s 121 -3.450101 6 C s
139 -3.248820 6 C dxx 94 2.947248 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.222073D+00
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.387402 3 C px 121 -2.212203 6 C s
43 2.174780 2 C s 79 2.181676 3 C pz
139 -2.092699 6 C dxx 144 -2.001529 6 C dzz
64 1.880070 2 C dyy 61 1.657347 2 C dxx
125 1.627840 6 C s 129 -1.617451 6 C s
Vector 126 Occ=0.000000D+00 E= 1.270715D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.076022 3 C s 47 -2.686679 2 C s
125 -2.698557 6 C s 98 -2.380968 4 H s
108 -2.367261 5 H s 72 2.329295 3 C s
90 2.112138 3 C dxx 126 2.109074 6 C px
22 -2.041237 1 Cl s 166 -2.036826 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.275558D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.037840 2 C s 129 5.019915 6 C s
184 -2.959144 8 H s 214 -2.953922 11 H s
22 -2.332263 1 Cl s 166 -2.328031 7 Cl s
183 -2.255156 8 H s 213 -2.249674 11 H s
49 -1.920841 2 C py 190 -1.830887 8 H py
Vector 128 Occ=0.000000D+00 E= 1.285359D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.565517 2 C s 125 -4.565594 6 C s
98 -2.898740 4 H s 108 2.900056 5 H s
43 -2.434143 2 C s 121 2.423112 6 C s
82 2.145885 3 C py 6 -1.986531 1 Cl s
150 1.979108 7 Cl s 79 -1.906060 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.308052D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.748324 3 C s 129 -13.226308 6 C s
51 -12.907977 2 C s 76 -5.250805 3 C s
72 3.888217 3 C s 121 -3.124160 6 C s
43 -3.055662 2 C s 93 2.607408 3 C dyy
90 2.565990 3 C dxx 95 2.417465 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.308611D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.700500 2 C s 129 -11.372442 6 C s
47 -6.990204 2 C s 125 6.966284 6 C s
49 -3.482692 2 C py 52 3.393015 2 C px
183 -3.188704 8 H s 213 3.162097 11 H s
77 -3.124751 3 C px 130 2.800485 6 C px
Vector 131 Occ=0.000000D+00 E= 1.369731D+00
MO Center= -6.2D-01, 7.1D-01, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.460403 3 C s 47 -12.362625 2 C s
125 -11.169962 6 C s 72 -7.100775 3 C s
80 6.383033 3 C s 95 -5.806370 3 C dzz
90 -5.156038 3 C dxx 93 -5.154666 3 C dyy
43 3.635097 2 C s 121 3.508024 6 C s
Vector 132 Occ=0.000000D+00 E= 1.370692D+00
MO Center= -2.8D-01, 5.3D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 10.694610 6 C s 129 10.329286 6 C s
51 -10.041769 2 C s 47 -9.287661 2 C s
22 3.911441 1 Cl s 166 -3.860907 7 Cl s
97 -2.627479 4 H s 214 -2.611258 11 H s
184 2.564255 8 H s 142 -2.420773 6 C dyy
Vector 133 Occ=0.000000D+00 E= 1.414937D+00
MO Center= -6.0D-01, 8.1D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.599430 3 C s 93 -3.214191 3 C dyy
80 2.686092 3 C s 72 -2.627227 3 C s
90 -2.610370 3 C dxx 98 -2.233343 4 H s
92 2.203695 3 C dxz 108 -2.192088 5 H s
141 2.173622 6 C dxz 94 -2.131938 3 C dyz
Vector 134 Occ=0.000000D+00 E= 1.417572D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.605977 2 C s 129 -13.638612 6 C s
97 -3.296857 4 H s 107 3.295477 5 H s
166 3.065829 7 Cl s 22 -3.035720 1 Cl s
81 2.874355 3 C px 214 2.608721 11 H s
184 -2.582187 8 H s 79 -2.504629 3 C pz
Vector 135 Occ=0.000000D+00 E= 1.458822D+00
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.806249 2 C s 125 -7.794998 6 C s
61 -3.822553 2 C dxx 129 3.624344 6 C s
51 -3.586341 2 C s 43 -3.191047 2 C s
121 3.202599 6 C s 193 2.979885 9 H s
203 -2.991822 10 H s 144 2.801758 6 C dzz
Vector 136 Occ=0.000000D+00 E= 1.468895D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.337268 3 C s 51 -6.221845 2 C s
76 -6.251366 3 C s 129 -6.197377 6 C s
95 2.969167 3 C dzz 91 -2.907860 3 C dxy
141 2.901862 6 C dxz 64 -2.884085 2 C dyy
72 2.806792 3 C s 183 2.800600 8 H s
Vector 137 Occ=0.000000D+00 E= 1.509278D+00
MO Center= -5.4D-01, 7.4D-01, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.861179 3 C s 76 -9.517659 3 C s
47 6.680832 2 C s 125 6.700041 6 C s
72 6.128428 3 C s 93 3.977072 3 C dyy
78 3.655379 3 C py 97 -3.619291 4 H s
107 -3.631340 5 H s 95 3.589955 3 C dzz
Vector 138 Occ=0.000000D+00 E= 1.615997D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.153946 1 Cl s 150 12.122308 7 Cl s
22 -7.400865 1 Cl s 166 -7.386289 7 Cl s
51 4.694326 2 C s 129 4.674707 6 C s
37 -3.756874 1 Cl dzz 179 -3.719068 7 Cl dyy
181 -3.700978 7 Cl dzz 32 -3.654349 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.649325D+00
MO Center= 2.4D-01, -3.2D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.768855 1 Cl s 150 -11.804752 7 Cl s
22 -5.997148 1 Cl s 166 6.017070 7 Cl s
51 5.782528 2 C s 129 -5.796528 6 C s
47 -4.139949 2 C s 125 4.155162 6 C s
37 -3.598428 1 Cl dzz 179 3.583302 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.109251D+00
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.293783 3 C s 162 -1.386081 7 Cl pz
17 -1.303908 1 Cl py 159 1.219272 7 Cl pz
22 -1.195327 1 Cl s 166 -1.199567 7 Cl s
14 1.153519 1 Cl py 165 0.897241 7 Cl pz
16 0.836164 1 Cl px 20 0.764479 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.120958D+00
MO Center= 2.6D-01, -3.5D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.513539 1 Cl py 14 -1.333422 1 Cl py
47 1.198192 2 C s 125 -1.201284 6 C s
162 -1.178358 7 Cl pz 159 1.045555 7 Cl pz
20 -0.987362 1 Cl py 160 0.982196 7 Cl px
185 0.884980 8 H s 215 -0.887919 11 H s
Vector 142 Occ=0.000000D+00 E= 2.151676D+00
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.075815 3 C s 22 -2.321198 1 Cl s
166 -2.332147 7 Cl s 76 -2.000117 3 C s
160 -1.195943 7 Cl px 54 -1.087241 2 C pz
157 1.038754 7 Cl px 72 0.998791 3 C s
150 0.907996 7 Cl s 6 0.899315 1 Cl s
Vector 143 Occ=0.000000D+00 E= 2.160537D+00
MO Center= 2.6D-01, -3.6D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.221819 2 C s 129 -2.209614 6 C s
16 -1.509475 1 Cl px 13 1.295703 1 Cl px
161 -1.172091 7 Cl py 185 -1.085126 8 H s
215 1.085949 11 H s 158 1.005752 7 Cl py
19 0.996084 1 Cl px 83 -0.859115 3 C pz
Vector 144 Occ=0.000000D+00 E= 2.176243D+00
MO Center= 1.9D-01, -2.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.782364 3 C s 22 -1.742723 1 Cl s
166 -1.736592 7 Cl s 76 -1.150722 3 C s
129 -1.084549 6 C s 51 -1.068282 2 C s
131 -0.992083 6 C py 195 0.934466 9 H s
205 0.935955 10 H s 16 0.906462 1 Cl px
Vector 145 Occ=0.000000D+00 E= 2.199898D+00
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.083774 2 C s 129 -3.085527 6 C s
82 1.283003 3 C py 83 -1.057797 3 C pz
99 -0.901719 4 H s 109 0.902239 5 H s
98 -0.859420 4 H s 108 0.858691 5 H s
79 -0.842469 3 C pz 81 0.829064 3 C px
Vector 146 Occ=0.000000D+00 E= 2.232084D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.941806 2 C s 125 -2.917023 6 C s
6 -1.152976 1 Cl s 150 1.150887 7 Cl s
43 -1.061902 2 C s 121 1.055283 6 C s
27 -0.969428 1 Cl dxy 126 0.845163 6 C px
172 0.831744 7 Cl dxz 61 -0.818066 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.237106D+00
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.862795 3 C s 76 4.414333 3 C s
125 -2.947000 6 C s 47 -2.922036 2 C s
51 -1.952270 2 C s 129 -1.941883 6 C s
72 -1.618264 3 C s 161 -1.263350 7 Cl py
18 -1.239777 1 Cl pz 93 -1.095985 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.243995D+00
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.700741 3 C s 80 5.528056 3 C s
51 -2.715236 2 C s 129 -2.714812 6 C s
47 -2.653007 2 C s 125 -2.653744 6 C s
72 -1.441377 3 C s 27 1.199056 1 Cl dxy
126 1.094725 6 C px 49 -0.914873 2 C py
Vector 149 Occ=0.000000D+00 E= 2.291960D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.671732 2 C s 129 -2.668805 6 C s
22 -1.697725 1 Cl s 166 1.697109 7 Cl s
18 1.430522 1 Cl pz 131 1.235801 6 C py
15 -1.048187 1 Cl pz 52 0.883989 2 C px
54 -0.885066 2 C pz 160 0.875536 7 Cl px
Vector 150 Occ=0.000000D+00 E= 2.317587D+00
MO Center= 1.1D-01, -1.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.204691 2 C s 129 -2.209073 6 C s
83 -1.388124 3 C pz 82 1.304399 3 C py
99 -0.948922 4 H s 109 0.949797 5 H s
183 0.829453 8 H s 213 -0.831362 11 H s
171 0.800075 7 Cl dxy 28 0.782688 1 Cl dxz
Vector 151 Occ=0.000000D+00 E= 2.345217D+00
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.920826 2 C s 129 -1.916653 6 C s
52 1.355488 2 C px 132 1.231139 6 C pz
184 -0.980290 8 H s 214 0.977476 11 H s
48 0.868556 2 C px 185 -0.870152 8 H s
215 0.868617 11 H s 30 -0.846380 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.366772D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.728632 3 C s 76 4.415356 3 C s
51 -3.688184 2 C s 129 -3.695209 6 C s
72 -2.112024 3 C s 78 -1.557201 3 C py
47 -1.320698 2 C s 125 -1.324771 6 C s
95 -1.300119 3 C dzz 97 1.297150 4 H s
Vector 153 Occ=0.000000D+00 E= 2.413469D+00
MO Center= 7.5D-02, -1.0D-01, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.614995 3 C s 76 -3.156441 3 C s
47 2.403871 2 C s 125 2.404546 6 C s
51 -2.201271 2 C s 129 -2.191643 6 C s
6 -1.489719 1 Cl s 150 -1.489941 7 Cl s
22 -1.096141 1 Cl s 166 -1.099876 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.529803D+00
MO Center= 6.6D-02, -1.2D-01, -9.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.511611 1 Cl s 150 -4.436073 7 Cl s
47 -3.485179 2 C s 125 3.460089 6 C s
51 -2.763971 2 C s 129 2.682921 6 C s
50 1.814485 2 C pz 127 -1.461847 6 C py
35 -1.153164 1 Cl dyy 128 1.123403 6 C pz
Vector 155 Occ=0.000000D+00 E= 2.539912D+00
MO Center= 1.6D-01, -1.9D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.903550 6 C s 51 -3.854477 2 C s
150 3.662029 7 Cl s 6 3.580515 1 Cl s
22 2.071655 1 Cl s 166 2.072823 7 Cl s
50 1.524235 2 C pz 213 -1.432535 11 H s
183 -1.414950 8 H s 128 -1.162722 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.565394D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.792958 3 C s 80 -3.056616 3 C s
150 -2.893401 7 Cl s 6 -2.878681 1 Cl s
193 2.751328 9 H s 203 2.747355 10 H s
51 1.844623 2 C s 129 1.847843 6 C s
127 -1.448891 6 C py 72 -1.344394 3 C s
Vector 157 Occ=0.000000D+00 E= 2.604631D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.210632 6 C s 47 4.187352 2 C s
6 -2.035296 1 Cl s 150 2.040569 7 Cl s
183 -2.000694 8 H s 213 2.007566 11 H s
97 -1.850712 4 H s 107 1.853742 5 H s
78 1.753948 3 C py 79 -1.721413 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.622564D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.807874 3 C s 51 -6.532616 2 C s
129 -6.525887 6 C s 76 -4.265432 3 C s
47 3.363488 2 C s 125 3.359000 6 C s
183 -2.841693 8 H s 213 -2.837936 11 H s
97 2.444212 4 H s 107 2.443821 5 H s
Vector 159 Occ=0.000000D+00 E= 2.679745D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.465995 2 C s 129 -4.478124 6 C s
193 3.410555 9 H s 203 -3.408028 10 H s
48 2.301421 2 C px 107 1.562844 5 H s
97 -1.548032 4 H s 127 1.545121 6 C py
43 -1.499492 2 C s 121 1.502422 6 C s
Vector 160 Occ=0.000000D+00 E= 2.764894D+00
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.242994 5 H s 97 2.172885 4 H s
80 1.956140 3 C s 76 -1.738366 3 C s
203 1.481610 10 H s 193 1.420211 9 H s
51 1.176810 2 C s 129 1.171116 6 C s
78 -1.126960 3 C py 47 -1.094865 2 C s
Vector 161 Occ=0.000000D+00 E= 2.767076D+00
MO Center= -4.1D-01, 5.8D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.288955 4 H s 107 -2.216117 5 H s
79 2.049025 3 C pz 193 1.530987 9 H s
203 -1.487768 10 H s 6 1.150197 1 Cl s
78 -1.154186 3 C py 150 -1.150024 7 Cl s
199 0.765579 9 H px 43 -0.729510 2 C s
Vector 162 Occ=0.000000D+00 E= 2.838126D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.009471 2 C s 129 -3.017097 6 C s
47 2.912937 2 C s 125 -2.918647 6 C s
183 -2.682031 8 H s 213 2.679434 11 H s
48 2.549633 2 C px 193 1.959496 9 H s
203 -1.961543 10 H s 97 1.929510 4 H s
Vector 163 Occ=0.000000D+00 E= 2.895916D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.268127 3 C s 193 -2.008500 9 H s
203 -2.011432 10 H s 47 1.610493 2 C s
125 1.612622 6 C s 76 0.911612 3 C s
51 -0.865035 2 C s 129 -0.866533 6 C s
98 -0.718806 4 H s 108 -0.717486 5 H s
Vector 164 Occ=0.000000D+00 E= 3.064213D+00
MO Center= -4.0D-01, 5.3D-01, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.063903 4 H s 107 -2.060889 5 H s
79 2.014340 3 C pz 193 -1.705431 9 H s
203 1.703946 10 H s 128 -1.402193 6 C pz
132 1.249603 6 C pz 83 -1.142427 3 C pz
78 -1.094907 3 C py 48 -1.022479 2 C px
Vector 165 Occ=0.000000D+00 E= 3.078565D+00
MO Center= -3.2D-01, 4.6D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.090679 11 H s 183 2.079403 8 H s
128 1.159315 6 C pz 141 1.110663 6 C dxz
22 -0.975715 1 Cl s 76 -0.975708 3 C s
166 -0.975624 7 Cl s 47 -0.930834 2 C s
107 0.933172 5 H s 125 -0.934516 6 C s
Vector 166 Occ=0.000000D+00 E= 3.139820D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.196604 3 C s 80 3.089384 3 C s
47 -2.828971 2 C s 125 -2.837479 6 C s
51 -2.041939 2 C s 129 -2.030728 6 C s
97 1.284203 4 H s 107 1.285608 5 H s
78 -1.172322 3 C py 126 1.055957 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149294D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.062028 2 C s 125 -2.049561 6 C s
50 1.731175 2 C pz 77 1.393552 3 C px
126 1.251855 6 C px 78 1.207469 3 C py
128 1.104789 6 C pz 82 -1.067287 3 C py
81 -0.990491 3 C px 183 -0.970811 8 H s
Vector 168 Occ=0.000000D+00 E= 3.186897D+00
MO Center= -2.5D-01, 2.8D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.221928 3 C s 129 -1.765123 6 C s
50 -1.719164 2 C pz 51 -1.720461 2 C s
46 -1.547606 2 C pz 18 -1.379449 1 Cl pz
43 -1.215899 2 C s 121 -1.211279 6 C s
126 1.164954 6 C px 123 -1.124353 6 C py
Vector 169 Occ=0.000000D+00 E= 3.189759D+00
MO Center= -2.1D-01, 3.4D-01, 2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.619240 2 C py 77 1.625304 3 C px
183 1.570310 8 H s 126 1.521080 6 C px
213 -1.517965 11 H s 127 -1.496727 6 C py
18 1.407461 1 Cl pz 50 1.226412 2 C pz
161 -1.148968 7 Cl py 79 1.141347 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.259642D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.613179 2 C s 125 -3.596135 6 C s
193 3.010323 9 H s 203 -3.013989 10 H s
43 -2.567936 2 C s 121 2.561788 6 C s
61 -2.237715 2 C dxx 183 2.143125 8 H s
213 -2.131105 11 H s 144 1.933581 6 C dzz
Vector 171 Occ=0.000000D+00 E= 3.275007D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.583363 3 C s 80 -3.806741 3 C s
51 2.967132 2 C s 129 2.975638 6 C s
125 -2.636001 6 C s 47 -2.619309 2 C s
78 -1.625689 3 C py 62 -1.344156 2 C dxy
126 1.290374 6 C px 49 -1.278652 2 C py
Vector 172 Occ=0.000000D+00 E= 3.302059D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.783728 2 C s 125 -2.780778 6 C s
78 1.722199 3 C py 77 1.517138 3 C px
140 1.408919 6 C dxy 65 1.372676 2 C dyz
97 -1.142298 4 H s 107 1.143891 5 H s
43 -1.045854 2 C s 75 -1.050212 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.323798D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.747799 3 C s 51 -2.501976 2 C s
129 -2.485166 6 C s 94 -1.278736 3 C dyz
48 1.084372 2 C px 126 -0.975758 6 C px
141 -0.948580 6 C dxz 78 0.868351 3 C py
62 0.797129 2 C dxy 76 -0.777944 3 C s
Vector 174 Occ=0.000000D+00 E= 3.335388D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.366045 2 C s 129 -4.369940 6 C s
79 -1.993636 3 C pz 81 1.598734 3 C px
47 -1.523304 2 C s 125 1.528106 6 C s
77 -1.399408 3 C px 141 -1.397104 6 C dxz
49 -1.311860 2 C py 126 -1.103801 6 C px
Vector 175 Occ=0.000000D+00 E= 3.379314D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.122126 2 C s 129 -3.127301 6 C s
193 2.121845 9 H s 203 -2.110844 10 H s
77 -1.778013 3 C px 124 1.679525 6 C pz
128 1.681319 6 C pz 183 -1.642369 8 H s
79 -1.628673 3 C pz 213 1.616968 11 H s
Vector 176 Occ=0.000000D+00 E= 3.389541D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.581371 3 C s 213 1.836584 11 H s
183 1.811548 8 H s 72 -1.596185 3 C s
80 1.425497 3 C s 107 1.395209 5 H s
97 1.378820 4 H s 128 1.295107 6 C pz
78 -1.204615 3 C py 63 -1.186541 2 C dxz
Vector 177 Occ=0.000000D+00 E= 3.429493D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.951618 3 C px 183 -2.474747 8 H s
213 2.471705 11 H s 47 2.453482 2 C s
125 -2.455215 6 C s 78 1.973101 3 C py
94 -1.565782 3 C dyz 90 1.545660 3 C dxx
43 1.509012 2 C s 121 -1.506201 6 C s
Vector 178 Occ=0.000000D+00 E= 3.437704D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.994778 3 C s 126 2.508706 6 C px
72 2.173850 3 C s 49 -2.106171 2 C py
97 -1.920349 4 H s 107 -1.917912 5 H s
51 1.880262 2 C s 129 1.858219 6 C s
65 -1.729479 2 C dyz 47 -1.616937 2 C s
Vector 179 Occ=0.000000D+00 E= 3.484794D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.013066 3 C dxy 80 2.169571 3 C s
76 1.625314 3 C s 85 -1.554271 3 C dxy
140 1.508574 6 C dxy 47 -1.444694 2 C s
125 -1.445246 6 C s 65 -1.163764 2 C dyz
94 -0.956985 3 C dyz 50 -0.874630 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.496670D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.422011 2 C s 129 -4.434337 6 C s
193 1.665757 9 H s 203 -1.666424 10 H s
140 1.482294 6 C dxy 125 1.402412 6 C s
47 -1.391264 2 C s 63 -1.302475 2 C dxz
141 1.102474 6 C dxz 61 -1.090254 2 C dxx
Vector 181 Occ=0.000000D+00 E= 3.504144D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.048047 3 C dxz 97 1.962714 4 H s
107 1.943454 5 H s 72 -1.894237 3 C s
93 -1.807411 3 C dyy 141 1.548353 6 C dxz
86 -1.291852 3 C dxz 43 -1.273666 2 C s
121 -1.277893 6 C s 64 -1.238825 2 C dyy
Vector 182 Occ=0.000000D+00 E= 3.572580D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.790849 5 H s 97 3.771679 4 H s
75 2.580684 3 C pz 51 2.386954 2 C s
129 -2.379621 6 C s 92 -2.198823 3 C dxz
47 -2.151467 2 C s 125 2.146204 6 C s
93 -1.935864 3 C dyy 95 1.895907 3 C dzz
Vector 183 Occ=0.000000D+00 E= 3.584946D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.193639 9 H s 203 3.186024 10 H s
95 -2.322777 3 C dzz 61 -2.251672 2 C dxx
94 2.243901 3 C dyz 143 -2.192508 6 C dyz
72 -2.160871 3 C s 76 2.025674 3 C s
48 1.829874 2 C px 141 -1.665085 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.693217D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.286179 3 C s 51 -5.164371 2 C s
129 -5.169789 6 C s 122 -1.197751 6 C px
98 -1.174691 4 H s 108 -1.177029 5 H s
130 1.092977 6 C px 91 -1.069144 3 C dxy
45 1.058757 2 C py 74 1.018151 3 C py
Vector 185 Occ=0.000000D+00 E= 3.753830D+00
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.541091 3 C s 51 -1.887957 2 C s
129 -1.882564 6 C s 76 0.927607 3 C s
63 0.570863 2 C dxz 217 0.571898 11 H py
57 -0.541881 2 C dxz 198 -0.514141 9 H pz
65 -0.507298 2 C dyz 47 -0.487062 2 C s
Vector 186 Occ=0.000000D+00 E= 3.763621D+00
MO Center= -2.1D-01, 3.1D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.609118 6 C s 51 1.579300 2 C s
128 1.430456 6 C pz 125 -1.409342 6 C s
47 1.396713 2 C s 48 1.309565 2 C px
79 -1.271662 3 C pz 52 1.044739 2 C px
214 0.873740 11 H s 184 -0.868855 8 H s
Vector 187 Occ=0.000000D+00 E= 3.781499D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.019351 2 C s 125 -1.016663 6 C s
141 -0.826439 6 C dxz 79 -0.635950 3 C pz
124 -0.614862 6 C pz 140 -0.586959 6 C dxy
62 0.581489 2 C dxy 64 -0.560815 2 C dyy
51 -0.513929 2 C s 129 0.511477 6 C s
Vector 188 Occ=0.000000D+00 E= 3.822800D+00
MO Center= -5.2D-01, 7.2D-01, 4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.338973 3 C s 51 -2.371576 2 C s
129 -2.373830 6 C s 76 -1.403528 3 C s
97 -1.274416 4 H s 107 -1.278752 5 H s
72 1.200925 3 C s 78 1.198882 3 C py
95 1.092322 3 C dzz 98 -0.980477 4 H s
Vector 189 Occ=0.000000D+00 E= 3.835511D+00
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.448243 2 C s 129 -1.440522 6 C s
83 1.124164 3 C pz 193 -0.928566 9 H s
203 0.925428 10 H s 98 0.873087 4 H s
108 -0.869518 5 H s 78 -0.852953 3 C py
183 -0.790264 8 H s 213 0.793803 11 H s
Vector 190 Occ=0.000000D+00 E= 3.863529D+00
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.898825 3 C s 129 -0.674162 6 C s
51 -0.661288 2 C s 6 -0.598994 1 Cl s
150 -0.598739 7 Cl s 100 -0.588384 4 H px
128 0.588896 6 C pz 110 0.566914 5 H px
72 0.552873 3 C s 113 -0.555573 5 H px
Vector 191 Occ=0.000000D+00 E= 3.938672D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.812465 2 C s 129 -3.791207 6 C s
47 -1.767280 2 C s 125 1.757550 6 C s
79 -1.337655 3 C pz 48 -1.314759 2 C px
126 -1.287623 6 C px 81 1.189997 3 C px
82 1.088248 3 C py 127 -0.987268 6 C py
Vector 192 Occ=0.000000D+00 E= 3.943147D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.807480 3 C s 50 -1.215591 2 C pz
127 -0.907320 6 C py 72 -0.875218 3 C s
6 -0.757471 1 Cl s 150 -0.721468 7 Cl s
93 -0.644016 3 C dyy 128 0.624258 6 C pz
107 0.612686 5 H s 201 0.613137 9 H pz
Vector 193 Occ=0.000000D+00 E= 3.946005D+00
MO Center= -2.3D-01, 3.7D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.931427 2 C s 129 -1.937499 6 C s
127 1.290838 6 C py 50 -1.284206 2 C pz
150 1.165027 7 Cl s 6 -1.145320 1 Cl s
47 0.851017 2 C s 125 -0.849102 6 C s
81 0.699863 3 C px 191 0.632265 8 H pz
Vector 194 Occ=0.000000D+00 E= 4.004193D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.887823 3 C s 47 -2.167356 2 C s
125 -2.162188 6 C s 126 1.313785 6 C px
72 -1.143999 3 C s 78 -1.036239 3 C py
48 -0.978495 2 C px 80 -0.948030 3 C s
129 0.894955 6 C s 51 0.883839 2 C s
Vector 195 Occ=0.000000D+00 E= 4.067614D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.002851 2 C s 129 -5.003018 6 C s
22 -1.905324 1 Cl s 166 1.906553 7 Cl s
47 1.784959 2 C s 125 -1.784496 6 C s
193 -1.422271 9 H s 203 1.422895 10 H s
122 -1.296604 6 C px 184 -1.024645 8 H s
Vector 196 Occ=0.000000D+00 E= 4.103430D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.652672 2 C s 129 -2.654874 6 C s
22 -1.405560 1 Cl s 166 1.405646 7 Cl s
150 -1.159856 7 Cl s 6 1.153649 1 Cl s
77 1.131046 3 C px 47 0.982460 2 C s
125 -0.983010 6 C s 73 -0.975117 3 C px
Vector 197 Occ=0.000000D+00 E= 4.109588D+00
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.924228 3 C s 76 3.537590 3 C s
78 -1.516310 3 C py 72 -1.312876 3 C s
6 -1.279068 1 Cl s 150 -1.275766 7 Cl s
77 1.106959 3 C px 51 -1.029677 2 C s
129 -1.017000 6 C s 79 -0.980204 3 C pz
Vector 198 Occ=0.000000D+00 E= 4.309997D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.563046 1 Cl s 150 5.557002 7 Cl s
22 -3.890789 1 Cl s 51 3.891257 2 C s
129 3.885860 6 C s 166 -3.888481 7 Cl s
5 2.710340 1 Cl s 149 2.706919 7 Cl s
37 -2.110712 1 Cl dzz 179 -2.068753 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.392965D+00
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.723630 1 Cl s 150 -8.628436 7 Cl s
5 4.694261 1 Cl s 149 -4.643371 7 Cl s
32 -3.258716 1 Cl dxx 35 -3.244107 1 Cl dyy
176 3.211431 7 Cl dxx 181 3.179128 7 Cl dzz
37 -3.143966 1 Cl dzz 179 3.150274 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.400968D+00
MO Center= 2.5D-02, -1.7D-02, 9.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.831414 7 Cl s 6 6.704343 1 Cl s
149 3.628600 7 Cl s 5 3.560519 1 Cl s
176 -2.560483 7 Cl dxx 32 -2.518780 1 Cl dxx
35 -2.524112 1 Cl dyy 181 -2.514345 7 Cl dzz
179 -2.484350 7 Cl dyy 37 -2.376417 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.644422D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.387804 2 C s 129 -5.400225 6 C s
22 -1.930076 1 Cl s 166 1.928990 7 Cl s
73 1.436196 3 C px 122 1.137026 6 C px
184 -1.000300 8 H s 214 1.001876 11 H s
77 0.969838 3 C px 45 0.939483 2 C py
Vector 202 Occ=0.000000D+00 E= 4.744239D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.847768 3 C s 51 -3.811802 2 C s
129 -3.801071 6 C s 76 -1.724361 3 C s
72 1.486463 3 C s 47 1.307084 2 C s
125 1.311907 6 C s 90 1.208492 3 C dxx
93 1.016688 3 C dyy 95 0.954962 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.842427D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.938386 2 C px 183 0.849737 8 H s
213 -0.849375 11 H s 124 -0.829352 6 C pz
132 0.768548 6 C pz 184 -0.744234 8 H s
214 0.744236 11 H s 129 -0.738461 6 C s
51 0.728760 2 C s 135 -0.681631 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.859319D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.334130 3 C s 76 -1.029851 3 C s
44 -0.973849 2 C px 72 0.934168 3 C s
193 -0.930684 9 H s 203 -0.929850 10 H s
22 -0.880422 1 Cl s 166 -0.881316 7 Cl s
124 0.825650 6 C pz 93 0.780834 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.925540D+00
MO Center= -8.8D-01, 1.2D+00, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.143782 2 C s 129 -2.135429 6 C s
75 1.207801 3 C pz 82 1.159922 3 C py
97 1.054587 4 H s 107 -1.053731 5 H s
98 -1.003236 4 H s 108 1.006301 5 H s
83 -0.972424 3 C pz 74 -0.875836 3 C py
Vector 206 Occ=0.000000D+00 E= 8.588922D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.344636 2 C s 125 -6.303270 6 C s
43 4.269039 2 C s 121 -4.224491 6 C s
55 -2.270556 2 C dxx 58 -2.277640 2 C dyy
60 -2.281683 2 C dzz 136 2.259482 6 C dyy
138 2.261963 6 C dzz 133 2.244017 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.600082D+00
MO Center= -3.2D-01, 4.6D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.317672 6 C s 47 4.244147 2 C s
121 4.156718 6 C s 43 4.106642 2 C s
76 3.317290 3 C s 72 3.129978 3 C s
133 -2.063945 6 C dxx 136 -2.039395 6 C dyy
138 -2.033939 6 C dzz 55 -2.018009 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.673545D+00
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.653247 3 C s 72 5.199705 3 C s
47 -3.857750 2 C s 125 -3.842141 6 C s
87 -2.833817 3 C dyy 89 -2.840995 3 C dzz
84 -2.804812 3 C dxx 95 -2.656261 3 C dzz
93 -2.607593 3 C dyy 90 -2.520861 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415540D+01
MO Center= 2.6D-01, -3.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.796057 1 Cl s 150 3.748044 7 Cl s
5 3.424056 1 Cl s 149 3.379812 7 Cl s
3 -2.236924 1 Cl s 147 -2.208552 7 Cl s
26 -1.862953 1 Cl dxx 29 -1.861429 1 Cl dyy
31 -1.870255 1 Cl dzz 170 -1.840867 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416968D+01
MO Center= 2.9D-01, -3.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.799559 7 Cl s 6 -3.751273 1 Cl s
149 3.480487 7 Cl s 5 -3.437118 1 Cl s
147 -2.237080 7 Cl s 3 2.208706 1 Cl s
170 -1.876757 7 Cl dxx 173 -1.879810 7 Cl dyy
175 -1.877115 7 Cl dzz 26 1.851638 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580136D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.157153 7 Cl pz 153 2.139753 7 Cl pz
11 2.104684 1 Cl py 8 2.087644 1 Cl py
159 -1.536351 7 Cl pz 14 -1.498441 1 Cl py
10 -1.199265 1 Cl px 7 -1.189644 1 Cl px
154 -0.877563 7 Cl px 151 -0.870397 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586538D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.384629 1 Cl py 8 2.366574 1 Cl py
156 -1.897110 7 Cl pz 153 -1.882857 7 Cl pz
14 -1.704431 1 Cl py 154 1.496485 7 Cl px
151 1.485051 7 Cl px 159 1.356911 7 Cl pz
157 -1.068749 7 Cl px 17 0.938513 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597907D+01
MO Center= 2.7D-01, -3.8D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.394439 1 Cl px 7 2.378836 1 Cl px
13 -1.727373 1 Cl px 155 1.605090 7 Cl py
152 1.594755 7 Cl py 154 1.587163 7 Cl px
151 1.576635 7 Cl px 158 -1.159422 7 Cl py
157 -1.143382 7 Cl px 16 0.984054 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.599501D+01
MO Center= 2.9D-01, -3.8D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.815254 3 C s 154 -2.099579 7 Cl px
151 -2.085902 7 Cl px 10 2.048701 1 Cl px
7 2.035511 1 Cl px 157 1.512832 7 Cl px
13 -1.477983 1 Cl px 11 1.243752 1 Cl py
22 -1.242617 1 Cl s 166 -1.242073 7 Cl s
Vector 215 Occ=0.000000D+00 E= 2.693547D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.456806 1 Cl pz 12 2.450667 1 Cl pz
152 2.057512 7 Cl py 155 2.052284 7 Cl py
15 -1.917693 1 Cl pz 158 -1.607308 7 Cl py
18 1.433004 1 Cl pz 161 1.207086 7 Cl py
80 -1.091312 3 C s 153 -1.095889 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.723812D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.531389 1 Cl pz 12 2.519042 1 Cl pz
15 -2.005771 1 Cl pz 47 -1.939276 2 C s
125 1.941744 6 C s 152 -1.877958 7 Cl py
155 -1.868498 7 Cl py 18 1.552378 1 Cl pz
158 1.491963 7 Cl py 153 1.290783 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.474999D+01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.416891 3 C s 47 4.298893 2 C s
125 4.304563 6 C s 72 3.563595 3 C s
43 3.430794 2 C s 121 3.433721 6 C s
68 -2.661407 3 C s 39 -2.564031 2 C s
117 -2.566472 6 C s 90 -1.736071 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498422D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.540665 2 C s 125 -7.540229 6 C s
43 3.570165 2 C s 121 -3.568414 6 C s
39 -3.193560 2 C s 117 3.192828 6 C s
61 -2.412228 2 C dxx 142 2.394167 6 C dyy
66 -2.264527 2 C dzz 144 2.210256 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.545015D+01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.848428 3 C s 47 -5.437123 2 C s
125 -5.430827 6 C s 72 3.856043 3 C s
68 -3.680364 3 C s 95 -2.774500 3 C dzz
93 -2.726528 3 C dyy 90 -2.645399 3 C dxx
87 -2.253609 3 C dyy 89 -2.259073 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211365D+02
MO Center= 2.6D-01, -3.8D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412719 1 Cl s 146 1.385826 7 Cl s
3 -1.260420 1 Cl s 147 -1.236419 7 Cl s
1 -1.110257 1 Cl s 145 -1.089123 7 Cl s
6 0.858055 1 Cl s 150 0.841830 7 Cl s
5 0.768341 1 Cl s 149 0.753447 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211485D+02
MO Center= 3.0D-01, -3.9D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.412812 7 Cl s 2 1.385921 1 Cl s
147 1.260875 7 Cl s 3 -1.236883 1 Cl s
145 1.110277 7 Cl s 1 -1.089143 1 Cl s
150 -0.854844 7 Cl s 6 0.838473 1 Cl s
149 -0.781342 7 Cl s 5 0.766730 1 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019698D+02
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019696D+02
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.049983D+01
MO Center= -1.3D+00, -1.7D-01, -2.1D-01, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.562921 2 C s 39 0.453548 2 C s
47 0.058025 2 C s 116 -0.050496 6 C s
117 -0.040667 6 C s
Vector 4 Occ=1.000000D+00 E=-1.049980D+01
MO Center= 8.2D-01, 8.3D-01, 6.3D-01, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.562921 6 C s 117 0.453551 6 C s
125 0.057263 6 C s 38 0.050489 2 C s
39 0.040697 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044435D+01
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565122 3 C s 68 0.455088 3 C s
76 0.064840 3 C s
Vector 6 Occ=1.000000D+00 E=-9.777119D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610010 1 Cl s 3 0.503247 1 Cl s
2 -0.328088 1 Cl s 1 -0.121799 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.776916D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.610011 7 Cl s 147 0.503246 7 Cl s
146 -0.328087 7 Cl s 145 -0.121799 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.512551D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.193070 1 Cl pz 12 0.320349 1 Cl pz
7 -0.302426 1 Cl px 10 -0.081205 1 Cl px
15 0.052234 1 Cl pz 8 -0.027903 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.512347D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.014837 7 Cl py 153 -0.557366 7 Cl pz
151 -0.418451 7 Cl px 155 0.272493 7 Cl py
156 -0.149655 7 Cl pz 154 -0.112358 7 Cl px
158 0.044453 7 Cl py
Vector 10 Occ=1.000000D+00 E=-7.504596D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.929397 1 Cl px 8 -0.777959 1 Cl py
10 0.249528 1 Cl px 9 0.217420 1 Cl pz
11 -0.208871 1 Cl py 12 0.058372 1 Cl pz
13 0.040468 1 Cl px 14 -0.033877 1 Cl py
Vector 11 Occ=1.000000D+00 E=-7.504389D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.088769 7 Cl pz 152 0.571650 7 Cl py
156 0.292317 7 Cl pz 155 0.153480 7 Cl py
151 -0.063760 7 Cl px 159 0.047390 7 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.503015D+00
MO Center= -8.7D-01, -1.4D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.954366 1 Cl py 7 0.749221 1 Cl px
11 0.256183 1 Cl py 9 0.212233 1 Cl pz
10 0.201115 1 Cl px 12 0.056970 1 Cl pz
14 0.040868 1 Cl py 13 0.032065 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.502811D+00
MO Center= 1.4D+00, -6.2D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.156648 7 Cl px 152 0.399060 7 Cl py
154 0.310482 7 Cl px 153 -0.141780 7 Cl pz
155 0.107121 7 Cl py 157 0.049522 7 Cl px
156 -0.038059 7 Cl pz
Vector 14 Occ=1.000000D+00 E=-1.125146D+00
MO Center= -2.4D-02, 2.8D-02, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.369890 1 Cl s 149 0.368310 7 Cl s
43 0.204000 2 C s 4 -0.202709 1 Cl s
121 0.203401 6 C s 148 -0.201849 7 Cl s
72 0.160731 3 C s 6 0.115815 1 Cl s
150 0.115307 7 Cl s 3 -0.110291 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099761D+00
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.447877 1 Cl s 149 -0.449045 7 Cl s
4 -0.244871 1 Cl s 148 0.245518 7 Cl s
43 0.172792 2 C s 121 -0.173567 6 C s
6 0.145828 1 Cl s 150 -0.146197 7 Cl s
3 -0.133348 1 Cl s 147 0.133698 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.944655D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.336365 1 Cl s 149 0.336231 7 Cl s
72 -0.330788 3 C s 4 -0.182127 1 Cl s
148 -0.182062 7 Cl s 43 -0.150606 2 C s
121 -0.150317 6 C s 6 0.124516 1 Cl s
150 0.124462 7 Cl s 68 0.120062 3 C s
Vector 17 Occ=1.000000D+00 E=-9.012116D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.310529 2 C s 121 -0.310498 6 C s
5 -0.261849 1 Cl s 149 0.262001 7 Cl s
4 0.142704 1 Cl s 148 -0.142789 7 Cl s
6 -0.121630 1 Cl s 150 0.121682 7 Cl s
39 -0.101976 2 C s 117 0.101965 6 C s
Vector 18 Occ=1.000000D+00 E=-8.170723D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.257840 3 C s 43 -0.219040 2 C s
121 -0.219177 6 C s 5 0.177967 1 Cl s
149 0.178138 7 Cl s 76 0.127213 3 C s
6 0.100486 1 Cl s 150 0.100586 7 Cl s
122 -0.097819 6 C px 4 -0.096910 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.132826D-01
MO Center= -3.5D-01, 4.7D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183574 2 C px 80 -0.179147 3 C s
193 -0.140594 9 H s 203 -0.140661 10 H s
40 0.125020 2 C px 123 -0.114452 6 C py
74 -0.112521 3 C py 124 -0.112858 6 C pz
48 0.108082 2 C px 16 0.106046 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.073487D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.167135 3 C pz 124 0.138274 6 C pz
45 -0.132989 2 C py 51 0.132855 2 C s
129 -0.132833 6 C s 18 -0.129895 1 Cl pz
160 -0.121625 7 Cl px 71 0.114747 3 C pz
97 -0.114768 4 H s 107 0.114421 5 H s
Vector 21 Occ=1.000000D+00 E=-6.660889D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.208816 1 Cl pz 161 -0.167568 7 Cl py
162 0.159355 7 Cl pz 73 0.152558 3 C px
123 0.138335 6 C py 122 -0.135111 6 C px
46 -0.134019 2 C pz 9 -0.132080 1 Cl pz
45 -0.131380 2 C py 6 -0.116934 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.489189D-01
MO Center= 7.3D-02, -9.9D-02, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.244162 1 Cl pz 161 0.232593 7 Cl py
9 -0.154712 1 Cl pz 124 0.150861 6 C pz
152 -0.146861 7 Cl py 46 -0.145270 2 C pz
160 -0.134950 7 Cl px 45 0.121119 2 C py
6 -0.117229 1 Cl s 150 -0.117204 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.261411D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.199320 2 C px 16 0.161001 1 Cl px
48 0.153975 2 C px 122 0.150193 6 C px
160 0.137595 7 Cl px 193 -0.132923 9 H s
203 0.133104 10 H s 40 0.131491 2 C px
73 -0.131553 3 C px 123 0.108511 6 C py
Vector 24 Occ=1.000000D+00 E=-6.026137D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203183 7 Cl pz 17 0.173593 1 Cl py
18 -0.160297 1 Cl pz 74 -0.142884 3 C py
80 -0.135631 3 C s 153 -0.125338 7 Cl pz
97 -0.119267 4 H s 107 -0.119398 5 H s
45 0.114478 2 C py 78 -0.108748 3 C py
Vector 25 Occ=1.000000D+00 E=-5.783081D-01
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.190270 3 C pz 18 0.181018 1 Cl pz
161 -0.178902 7 Cl py 97 -0.173306 4 H s
107 0.173136 5 H s 51 -0.159917 2 C s
129 0.160047 6 C s 79 0.143809 3 C pz
74 -0.139121 3 C py 71 0.131338 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.367632D-01
MO Center= 1.5D-01, -2.2D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.407916 3 C s 160 0.373065 7 Cl px
17 -0.278679 1 Cl py 16 -0.262202 1 Cl px
163 0.224926 7 Cl px 151 -0.222501 7 Cl px
8 0.166367 1 Cl py 157 0.166686 7 Cl px
20 -0.165810 1 Cl py 19 -0.162760 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.254472D-01
MO Center= 1.3D-01, -1.7D-01, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.353418 7 Cl px 17 0.289455 1 Cl py
16 0.242115 1 Cl px 163 0.219788 7 Cl px
151 -0.211299 7 Cl px 20 0.177241 1 Cl py
8 -0.172469 1 Cl py 157 0.159153 7 Cl px
19 0.152161 1 Cl px 7 -0.144542 1 Cl px
Vector 28 Occ=1.000000D+00 E=-4.994297D-01
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.347280 7 Cl pz 16 0.274747 1 Cl px
17 -0.270954 1 Cl py 165 0.222745 7 Cl pz
153 -0.208281 7 Cl pz 19 0.178914 1 Cl px
161 0.170975 7 Cl py 7 -0.164389 1 Cl px
20 -0.165026 1 Cl py 8 0.161345 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.537881D-01
MO Center= 1.5D-01, -2.1D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.338178 3 C s 162 0.326279 7 Cl pz
16 -0.280729 1 Cl px 17 0.242409 1 Cl py
165 0.208531 7 Cl pz 153 -0.192977 7 Cl pz
161 0.182435 7 Cl py 19 -0.180911 1 Cl px
7 0.167220 1 Cl px 20 0.153214 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.688921D-01
MO Center= -3.9D-04, -3.8D-02, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.977866 2 C s 129 1.946375 6 C s
80 -1.517698 3 C s 22 -1.243739 1 Cl s
166 -1.218310 7 Cl s 47 0.763025 2 C s
125 0.752225 6 C s 54 -0.508055 2 C pz
131 -0.509062 6 C py 21 -0.415119 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.647341D-01
MO Center= 5.0D-02, -2.9D-02, 5.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.339300 6 C s 51 1.289998 2 C s
166 1.088515 7 Cl s 22 -1.057611 1 Cl s
54 -0.493780 2 C pz 125 -0.477224 6 C s
47 0.458824 2 C s 131 0.413045 6 C py
25 -0.397023 1 Cl pz 21 -0.373896 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.448090D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.978506 3 C s 76 0.769273 3 C s
185 -0.660961 8 H s 215 -0.661456 11 H s
195 -0.519186 9 H s 205 -0.518671 10 H s
22 0.446511 1 Cl s 131 0.447019 6 C py
166 0.446544 7 Cl s 99 -0.438602 4 H s
Vector 33 Occ=0.000000D+00 E=-1.169551D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.113796 4 H s 109 -1.099148 5 H s
185 -0.886114 8 H s 215 0.859136 11 H s
51 0.763201 2 C s 129 -0.719849 6 C s
83 0.688838 3 C pz 205 0.570120 10 H s
195 -0.558473 9 H s 82 -0.470250 3 C py
Vector 34 Occ=0.000000D+00 E=-1.165096D-01
MO Center= -3.1D-01, 4.4D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.594551 3 C s 129 -2.006924 6 C s
51 -1.988620 2 C s 215 1.281665 11 H s
185 1.262375 8 H s 76 0.812808 3 C s
109 -0.666810 5 H s 99 -0.643257 4 H s
195 -0.635530 9 H s 52 -0.630430 2 C px
Vector 35 Occ=0.000000D+00 E=-1.051835D-01
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.491698 9 H s 205 -1.491321 10 H s
131 1.301352 6 C py 99 1.101651 4 H s
109 -1.103744 5 H s 81 -1.045953 3 C px
82 -1.015531 3 C py 54 -0.929630 2 C pz
52 0.902987 2 C px 51 -0.882777 2 C s
Vector 36 Occ=0.000000D+00 E=-8.707712D-02
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.952213 9 H s 205 1.954132 10 H s
99 -1.494297 4 H s 109 -1.495424 5 H s
52 1.164423 2 C px 131 -1.027190 6 C py
82 0.950662 3 C py 185 -0.946724 8 H s
215 -0.946310 11 H s 132 -0.754026 6 C pz
Vector 37 Occ=0.000000D+00 E=-7.646417D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.785757 3 C s 51 -11.046118 2 C s
129 -11.037336 6 C s 130 2.842689 6 C px
82 -2.767571 3 C py 53 -2.287861 2 C py
52 -2.143133 2 C px 76 2.021423 3 C s
81 2.018007 3 C px 83 -1.778575 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.370213D-02
MO Center= -1.9D-01, 2.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.178057 8 H s 215 -2.178681 11 H s
99 1.448862 4 H s 109 -1.447369 5 H s
54 -1.229270 2 C pz 195 -1.215366 9 H s
205 1.213630 10 H s 22 -1.105305 1 Cl s
166 1.100409 7 Cl s 132 -1.067109 6 C pz
Vector 39 Occ=0.000000D+00 E=-6.247271D-02
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.962113 2 C s 129 -4.961268 6 C s
130 2.919865 6 C px 53 2.436849 2 C py
83 2.160996 3 C pz 52 1.878619 2 C px
99 1.797160 4 H s 109 -1.797751 5 H s
81 1.480311 3 C px 22 -1.134475 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.093762D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.723759 3 C s 22 -2.242258 1 Cl s
166 -2.245055 7 Cl s 82 -1.691767 3 C py
54 -1.433296 2 C pz 81 1.239128 3 C px
51 1.111487 2 C s 129 1.107664 6 C s
131 -1.094910 6 C py 83 -1.088198 3 C pz
Vector 41 Occ=0.000000D+00 E=-3.972670D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.932874 2 C s 129 -4.942859 6 C s
22 -2.710021 1 Cl s 166 2.705321 7 Cl s
52 2.348152 2 C px 131 2.296011 6 C py
81 -2.200252 3 C px 185 -1.933010 8 H s
215 1.933456 11 H s 99 -1.906099 4 H s
Vector 42 Occ=0.000000D+00 E=-3.554082D-02
MO Center= 5.4D-01, -7.5D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.696209 1 Cl s 166 1.695318 7 Cl s
25 1.515735 1 Cl pz 167 -1.234677 7 Cl px
195 -1.208001 9 H s 205 -1.209950 10 H s
80 -1.180562 3 C s 52 -1.160903 2 C px
131 0.883140 6 C py 168 0.864948 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.556066D-02
MO Center= -1.9D-02, 1.8D-02, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.570999 3 C s 51 -10.475437 2 C s
129 -10.215483 6 C s 130 3.727511 6 C px
82 -3.133746 3 C py 54 -2.394752 2 C pz
52 -2.295619 2 C px 81 2.208066 3 C px
53 -2.147380 2 C py 83 -2.037891 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.530334D-02
MO Center= 4.2D-01, -5.6D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.483330 6 C s 51 10.236417 2 C s
81 5.050407 3 C px 53 3.754848 2 C py
130 3.275049 6 C px 83 2.862319 3 C pz
132 -1.986947 6 C pz 82 1.771495 3 C py
185 1.566698 8 H s 215 -1.571047 11 H s
Vector 45 Occ=0.000000D+00 E=-1.544507D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.350603 3 C s 22 1.741789 1 Cl s
166 1.742644 7 Cl s 76 -1.571263 3 C s
51 -1.529755 2 C s 129 -1.500910 6 C s
131 1.464172 6 C py 195 -1.198183 9 H s
205 -1.202174 10 H s 82 -1.191822 3 C py
Vector 46 Occ=0.000000D+00 E=-1.059045D-02
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.264372 2 C s 129 -4.246109 6 C s
131 2.714167 6 C py 52 2.390341 2 C px
22 -2.114961 1 Cl s 166 2.121711 7 Cl s
54 -1.431840 2 C pz 109 1.432142 5 H s
99 -1.422456 4 H s 130 1.194610 6 C px
Vector 47 Occ=0.000000D+00 E=-9.721049D-03
MO Center= -9.8D-02, 1.3D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.925512 3 C s 51 -5.044596 2 C s
129 -5.030268 6 C s 109 -1.971044 5 H s
99 -1.958969 4 H s 195 1.675896 9 H s
205 1.677606 10 H s 184 0.967561 8 H s
214 0.967877 11 H s 82 -0.948537 3 C py
Vector 48 Occ=0.000000D+00 E=-6.720228D-03
MO Center= 8.2D-02, -1.1D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.755893 6 C s 51 2.717459 2 C s
22 -1.862980 1 Cl s 132 -1.857183 6 C pz
166 1.854244 7 Cl s 53 1.829030 2 C py
99 -1.768262 4 H s 109 1.757081 5 H s
24 -1.407094 1 Cl py 169 1.275056 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 6.668607D-03
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.924115 2 C s 129 9.788920 6 C s
80 -6.219011 3 C s 82 3.538317 3 C py
81 -2.561370 3 C px 83 2.292647 3 C pz
132 -2.110338 6 C pz 195 -2.048786 9 H s
205 -2.020238 10 H s 52 1.783103 2 C px
Vector 50 Occ=0.000000D+00 E= 7.697127D-03
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.891192 2 C s 129 -15.969475 6 C s
83 4.389905 3 C pz 81 4.163477 3 C px
22 -3.918904 1 Cl s 166 3.932777 7 Cl s
185 -2.895232 8 H s 215 2.909574 11 H s
99 2.741941 4 H s 109 -2.733705 5 H s
Vector 51 Occ=0.000000D+00 E= 1.535398D-02
MO Center= -3.9D-01, 5.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.467634 3 C s 129 -4.981043 6 C s
51 -4.734347 2 C s 215 4.474301 11 H s
185 4.418780 8 H s 132 3.327932 6 C pz
99 -3.089248 4 H s 109 -3.047439 5 H s
52 -2.449840 2 C px 54 -2.455938 2 C pz
Vector 52 Occ=0.000000D+00 E= 1.556668D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.769158 2 C s 129 -15.710180 6 C s
52 8.120037 2 C px 195 7.725014 9 H s
205 -7.696208 10 H s 131 5.965169 6 C py
22 -5.460700 1 Cl s 166 5.481687 7 Cl s
185 -4.504431 8 H s 215 4.440115 11 H s
Vector 53 Occ=0.000000D+00 E= 2.388976D-02
MO Center= -1.0D+00, 1.4D+00, 9.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.347604 2 C s 129 -15.365831 6 C s
81 6.787174 3 C px 99 -5.128612 4 H s
109 5.137430 5 H s 82 4.552309 3 C py
53 3.930161 2 C py 132 -2.898319 6 C pz
22 -2.760167 1 Cl s 166 2.763279 7 Cl s
Vector 54 Occ=0.000000D+00 E= 2.720427D-02
MO Center= 2.9D-01, -3.9D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.273401 2 C s 129 6.234700 6 C s
80 5.286039 3 C s 185 -4.274384 8 H s
215 -4.289106 11 H s 76 3.079707 3 C s
130 2.713100 6 C px 22 -2.294199 1 Cl s
166 -2.297430 7 Cl s 47 -2.195542 2 C s
Vector 55 Occ=0.000000D+00 E= 3.498930D-02
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.573895 3 C pz 132 -6.541635 6 C pz
185 6.474285 8 H s 215 -6.479387 11 H s
99 6.134218 4 H s 109 -6.132860 5 H s
53 5.562813 2 C py 81 4.034387 3 C px
82 -3.848703 3 C py 52 -2.986061 2 C px
Vector 56 Occ=0.000000D+00 E= 4.204387D-02
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.138041 1 Cl s 130 4.147161 6 C px
166 -4.156817 7 Cl s 81 3.846200 3 C px
54 2.849572 2 C pz 51 2.834020 2 C s
129 -2.771174 6 C s 53 2.609842 2 C py
185 2.128346 8 H s 215 -2.113988 11 H s
Vector 57 Occ=0.000000D+00 E= 4.419533D-02
MO Center= -6.7D-01, 9.3D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.600594 3 C s 51 -20.022296 2 C s
129 -20.005348 6 C s 195 5.988487 9 H s
205 5.981798 10 H s 53 -5.050129 2 C py
22 4.718372 1 Cl s 166 4.711884 7 Cl s
109 -4.571350 5 H s 99 -4.547373 4 H s
Vector 58 Occ=0.000000D+00 E= 5.150651D-02
MO Center= 1.1D-01, -1.4D-01, -9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.035148 1 Cl s 166 -9.012713 7 Cl s
54 7.968059 2 C pz 82 6.875699 3 C py
131 -6.528056 6 C py 81 5.801470 3 C px
83 -4.093292 3 C pz 130 3.582540 6 C px
185 -3.429666 8 H s 215 3.435757 11 H s
Vector 59 Occ=0.000000D+00 E= 8.196779D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 14.909204 1 Cl s 166 14.904502 7 Cl s
80 -12.279697 3 C s 131 6.404654 6 C py
54 5.853201 2 C pz 25 4.486651 1 Cl pz
52 -3.307275 2 C px 168 3.318825 7 Cl py
82 3.045483 3 C py 51 -2.849457 2 C s
Vector 60 Occ=0.000000D+00 E= 8.307078D-02
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.812477 3 C s 51 -25.615035 2 C s
129 -25.717113 6 C s 130 10.243962 6 C px
82 -8.240157 3 C py 53 -6.568913 2 C py
81 6.055298 3 C px 52 -5.933526 2 C px
54 -5.372593 2 C pz 83 -5.308986 3 C pz
Vector 61 Occ=0.000000D+00 E= 9.421157D-02
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.072546 2 C s 129 -29.144394 6 C s
81 13.074696 3 C px 130 8.704179 6 C px
82 8.151707 3 C py 53 7.431504 2 C py
166 5.859887 7 Cl s 22 -5.818159 1 Cl s
52 3.749945 2 C px 54 3.020330 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.931843D-02
MO Center= 4.0D-02, -5.3D-02, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.621602 2 C s 129 -12.327524 6 C s
52 8.126570 2 C px 130 5.953758 6 C px
132 5.708341 6 C pz 195 5.171824 9 H s
205 -5.187318 10 H s 185 -4.305357 8 H s
215 4.283399 11 H s 54 3.796133 2 C pz
Vector 63 Occ=0.000000D+00 E= 1.064770D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -38.883842 3 C s 51 37.657487 2 C s
129 37.673637 6 C s 22 -12.583195 1 Cl s
166 -12.566393 7 Cl s 76 -7.922541 3 C s
47 3.953377 2 C s 125 3.959498 6 C s
215 -3.672064 11 H s 185 -3.626121 8 H s
Vector 64 Occ=0.000000D+00 E= 1.519164D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.721847 2 C s 129 -53.674353 6 C s
22 -18.860941 1 Cl s 166 18.874646 7 Cl s
81 9.633710 3 C px 131 7.620668 6 C py
52 7.298814 2 C px 130 5.374132 6 C px
53 4.978863 2 C py 25 -4.572526 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.700092D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 38.030700 3 C s 22 -11.539139 1 Cl s
166 -11.489885 7 Cl s 54 -4.950245 2 C pz
98 -4.778869 4 H s 108 -4.774153 5 H s
82 -4.653561 3 C py 131 -3.826123 6 C py
47 -3.500617 2 C s 125 -3.501444 6 C s
Vector 66 Occ=0.000000D+00 E= 2.007467D-01
MO Center= -8.9D-02, 1.2D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.189743 3 C s 129 6.380306 6 C s
51 6.344428 2 C s 80 -6.069634 3 C s
72 -3.061517 3 C s 82 2.641007 3 C py
81 -1.928862 3 C px 98 -1.814475 4 H s
108 -1.813806 5 H s 83 1.698472 3 C pz
Vector 67 Occ=0.000000D+00 E= 2.093218D-01
MO Center= 7.7D-02, -1.1D-01, -7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.311862 3 C s 22 -3.162684 1 Cl s
166 -3.173874 7 Cl s 47 -1.847153 2 C s
125 -1.856306 6 C s 54 -1.520812 2 C pz
131 -1.485600 6 C py 82 -1.358045 3 C py
98 -1.079882 4 H s 108 -1.071192 5 H s
Vector 68 Occ=0.000000D+00 E= 2.254951D-01
MO Center= -1.7D-02, 2.5D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.861585 2 C s 125 -5.851298 6 C s
6 -2.736675 1 Cl s 150 2.741761 7 Cl s
52 -2.617994 2 C px 131 -2.479553 6 C py
166 -2.220420 7 Cl s 22 2.192166 1 Cl s
82 2.060453 3 C py 81 2.000520 3 C px
Vector 69 Occ=0.000000D+00 E= 2.334116D-01
MO Center= -1.5D-01, 2.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.533369 2 C s 129 17.515108 6 C s
22 -9.126730 1 Cl s 166 -9.125739 7 Cl s
47 3.339411 2 C s 125 3.352565 6 C s
194 -3.236960 9 H s 204 -3.233126 10 H s
25 -3.141654 1 Cl pz 184 -3.122807 8 H s
Vector 70 Occ=0.000000D+00 E= 2.396046D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.586911 3 C pz 82 -5.648283 3 C py
129 5.047334 6 C s 51 -4.963834 2 C s
99 4.489917 4 H s 109 -4.504428 5 H s
54 -3.228116 2 C pz 108 -2.859612 5 H s
98 2.835072 4 H s 131 2.333885 6 C py
Vector 71 Occ=0.000000D+00 E= 2.417374D-01
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.483622 2 C px 195 3.901151 9 H s
205 -3.901680 10 H s 132 3.839337 6 C pz
131 3.637945 6 C py 194 2.019914 9 H s
204 -2.024931 10 H s 130 1.981502 6 C px
6 -1.608234 1 Cl s 150 1.612960 7 Cl s
Vector 72 Occ=0.000000D+00 E= 2.459085D-01
MO Center= -3.0D-02, 4.0D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.721586 3 C s 76 4.870319 3 C s
52 4.732737 2 C px 22 -4.577140 1 Cl s
166 -4.587982 7 Cl s 131 -4.349078 6 C py
47 -3.990123 2 C s 125 -3.982572 6 C s
132 -3.527368 6 C pz 195 2.855710 9 H s
Vector 73 Occ=0.000000D+00 E= 2.605459D-01
MO Center= -7.9D-02, 1.1D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.979739 6 C pz 185 -4.007178 8 H s
215 4.011571 11 H s 53 -3.928022 2 C py
83 -3.945954 3 C pz 129 -3.929051 6 C s
51 3.881073 2 C s 47 3.544780 2 C s
125 -3.551194 6 C s 52 3.289117 2 C px
Vector 74 Occ=0.000000D+00 E= 2.710794D-01
MO Center= 8.6D-02, -1.2D-01, -7.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.316185 3 C s 51 -14.372121 2 C s
129 -14.390803 6 C s 76 -8.457135 3 C s
47 6.859289 2 C s 125 6.858378 6 C s
130 3.474868 6 C px 82 -2.502069 3 C py
52 -2.435868 2 C px 72 2.299705 3 C s
Vector 75 Occ=0.000000D+00 E= 2.840667D-01
MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.233859 2 C s 129 -7.210290 6 C s
83 -5.240319 3 C pz 99 -4.594822 4 H s
109 4.598151 5 H s 82 3.766894 3 C py
185 -2.832035 8 H s 215 2.827533 11 H s
52 2.766074 2 C px 22 -2.752292 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.879001D-01
MO Center= 5.1D-03, -7.0D-03, -6.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.693797 3 C s 129 -3.789299 6 C s
51 -3.732574 2 C s 76 -3.459146 3 C s
82 -1.757462 3 C py 6 -1.568191 1 Cl s
150 -1.565996 7 Cl s 72 1.378529 3 C s
81 1.294310 3 C px 47 1.282826 2 C s
Vector 77 Occ=0.000000D+00 E= 3.044021D-01
MO Center= 9.6D-02, -1.3D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.668254 2 C s 129 -19.701110 6 C s
81 5.275632 3 C px 22 -4.549192 1 Cl s
166 4.538849 7 Cl s 82 3.882799 3 C py
130 3.142420 6 C px 52 2.704407 2 C px
184 -2.028632 8 H s 214 2.027108 11 H s
Vector 78 Occ=0.000000D+00 E= 3.074579D-01
MO Center= 4.1D-02, -5.6D-02, -3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.545503 3 C s 51 -11.467700 2 C s
129 -11.417202 6 C s 47 -4.251562 2 C s
125 -4.252787 6 C s 76 -2.982662 3 C s
130 2.814447 6 C px 53 -2.162105 2 C py
82 -2.144614 3 C py 22 1.813673 1 Cl s
Vector 79 Occ=0.000000D+00 E= 3.214791D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.479477 2 C s 129 -7.457578 6 C s
52 3.853541 2 C px 205 -2.883012 10 H s
195 2.868425 9 H s 185 -2.829150 8 H s
215 2.833338 11 H s 132 2.609498 6 C pz
131 2.228987 6 C py 130 2.073291 6 C px
Vector 80 Occ=0.000000D+00 E= 3.344757D-01
MO Center= -4.7D-02, 6.6D-02, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.915622 1 Cl s 166 8.925465 7 Cl s
80 -5.715934 3 C s 51 -5.218305 2 C s
129 -5.225797 6 C s 52 -4.786612 2 C px
131 4.684865 6 C py 195 -3.150385 9 H s
205 -3.135584 10 H s 184 2.658543 8 H s
Vector 81 Occ=0.000000D+00 E= 3.416565D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.207829 2 C s 129 -5.203625 6 C s
22 -3.568986 1 Cl s 166 3.539155 7 Cl s
50 -1.815863 2 C pz 164 1.650142 7 Cl py
205 1.652728 10 H s 195 -1.642202 9 H s
19 1.369219 1 Cl px 169 -1.289166 7 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.461421D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.690480 2 C s 125 -5.703298 6 C s
81 -4.927177 3 C px 82 -4.542460 3 C py
22 -4.301267 1 Cl s 166 4.296685 7 Cl s
131 3.278872 6 C py 54 -2.793465 2 C pz
99 2.703470 4 H s 109 -2.697769 5 H s
Vector 83 Occ=0.000000D+00 E= 3.514526D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.631767 3 C s 51 -12.363239 2 C s
129 -12.332671 6 C s 22 4.221056 1 Cl s
166 4.229282 7 Cl s 47 3.114725 2 C s
125 3.082561 6 C s 130 2.517927 6 C px
52 -2.255439 2 C px 53 -1.568792 2 C py
Vector 84 Occ=0.000000D+00 E= 3.849843D-01
MO Center= -7.9D-02, 1.1D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.772429 3 C s 51 -6.060571 2 C s
129 -6.039535 6 C s 22 -4.693945 1 Cl s
166 -4.694934 7 Cl s 54 -2.683889 2 C pz
130 2.614926 6 C px 76 2.558299 3 C s
82 -2.513775 3 C py 195 2.433964 9 H s
Vector 85 Occ=0.000000D+00 E= 3.917996D-01
MO Center= -6.2D-01, 8.1D-01, 5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.904146 2 C s 125 -6.698448 6 C s
194 -4.382947 9 H s 204 4.359440 10 H s
51 3.903064 2 C s 129 -3.764018 6 C s
132 -2.866175 6 C pz 52 -2.222150 2 C px
43 -2.006494 2 C s 81 1.965989 3 C px
Vector 86 Occ=0.000000D+00 E= 3.934507D-01
MO Center= -6.6D-02, 1.3D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.314686 3 C s 125 -7.465041 6 C s
47 -7.282146 2 C s 129 -5.238946 6 C s
51 -5.138742 2 C s 166 4.257550 7 Cl s
22 4.221390 1 Cl s 130 2.660363 6 C px
52 -2.474072 2 C px 121 2.442945 6 C s
Vector 87 Occ=0.000000D+00 E= 4.046716D-01
MO Center= -9.9D-01, 1.4D+00, 8.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.823236 3 C s 76 4.154574 3 C s
51 -3.288555 2 C s 129 -3.290105 6 C s
47 2.707642 2 C s 125 2.714675 6 C s
78 2.600314 3 C py 99 2.491370 4 H s
109 2.494103 5 H s 82 -2.391559 3 C py
Vector 88 Occ=0.000000D+00 E= 4.100728D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.579747 1 Cl s 166 -4.587848 7 Cl s
125 4.322816 6 C s 47 -4.295937 2 C s
131 -4.202352 6 C py 52 -3.145139 2 C px
184 2.916127 8 H s 214 -2.922066 11 H s
54 2.775325 2 C pz 98 -2.369973 4 H s
Vector 89 Occ=0.000000D+00 E= 4.217882D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.437462 1 Cl s 150 -4.434621 7 Cl s
51 -3.810966 2 C s 129 3.748426 6 C s
98 -3.311248 4 H s 108 3.311637 5 H s
82 2.921094 3 C py 79 -2.637615 3 C pz
83 -2.509110 3 C pz 185 2.500023 8 H s
Vector 90 Occ=0.000000D+00 E= 4.297704D-01
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.396717 1 Cl s 166 8.404549 7 Cl s
47 6.326086 2 C s 125 6.323328 6 C s
6 -4.675246 1 Cl s 150 -4.666947 7 Cl s
194 -3.455024 9 H s 204 -3.457061 10 H s
131 2.889140 6 C py 76 -2.537986 3 C s
Vector 91 Occ=0.000000D+00 E= 4.444531D-01
MO Center= -9.1D-03, 1.6D-02, 9.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.179216 3 C s 51 -22.709921 2 C s
129 -22.744316 6 C s 76 6.610405 3 C s
47 -6.226513 2 C s 125 -6.245642 6 C s
166 4.060390 7 Cl s 22 4.039191 1 Cl s
6 3.810789 1 Cl s 150 3.811653 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.688628D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.172882 1 Cl s 166 -7.149636 7 Cl s
47 -6.986157 2 C s 125 6.963171 6 C s
77 -4.922863 3 C px 6 -4.812433 1 Cl s
150 4.821930 7 Cl s 83 4.018604 3 C pz
51 -3.997804 2 C s 129 3.922398 6 C s
Vector 93 Occ=0.000000D+00 E= 4.743627D-01
MO Center= -1.1D-01, 1.5D-01, 9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.337075 2 C s 129 -31.343350 6 C s
47 10.770600 2 C s 125 -10.787111 6 C s
22 -7.816229 1 Cl s 166 7.780613 7 Cl s
184 -6.288697 8 H s 214 6.283430 11 H s
81 5.880157 3 C px 52 5.286702 2 C px
Vector 94 Occ=0.000000D+00 E= 4.801437D-01
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.875316 3 C s 76 19.359590 3 C s
51 -7.472403 2 C s 129 -7.352194 6 C s
98 -6.431706 4 H s 108 -6.435998 5 H s
47 -5.746080 2 C s 125 -5.701217 6 C s
72 -4.007801 3 C s 166 -3.686767 7 Cl s
Vector 95 Occ=0.000000D+00 E= 5.146714D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.221740 2 C s 129 -12.241598 6 C s
22 12.021661 1 Cl s 166 12.037197 7 Cl s
80 -8.974396 3 C s 54 3.857890 2 C pz
131 3.842302 6 C py 184 3.429559 8 H s
214 3.435651 11 H s 6 -3.129524 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.261538D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.482211 2 C s 129 -15.452606 6 C s
47 -10.207393 2 C s 125 10.195154 6 C s
81 4.860166 3 C px 77 -4.835310 3 C px
130 3.833310 6 C px 78 -3.343298 3 C py
126 -3.075610 6 C px 49 -2.991457 2 C py
Vector 97 Occ=0.000000D+00 E= 5.521115D-01
MO Center= -1.5D-01, 1.9D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.434847 3 C s 80 2.652645 3 C s
125 -2.507630 6 C s 126 2.477822 6 C px
129 2.436444 6 C s 47 -2.302238 2 C s
108 -2.025543 5 H s 98 -2.014461 4 H s
6 -1.887777 1 Cl s 50 -1.814001 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.523228D-01
MO Center= -2.1D-01, 3.1D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.524345 2 C s 129 -13.360289 6 C s
22 -6.781670 1 Cl s 166 6.662292 7 Cl s
83 3.580694 3 C pz 132 -3.114939 6 C pz
150 -3.095881 7 Cl s 6 2.879354 1 Cl s
54 -2.735619 2 C pz 81 2.649126 3 C px
Vector 99 Occ=0.000000D+00 E= 5.848416D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.813025 3 C s 51 -17.710791 2 C s
129 -17.705352 6 C s 76 -15.338060 3 C s
47 5.793469 2 C s 125 5.799380 6 C s
72 3.634555 3 C s 130 3.574624 6 C px
82 -3.302265 3 C py 53 -2.817251 2 C py
Vector 100 Occ=0.000000D+00 E= 6.063145D-01
MO Center= 4.0D-02, -5.5D-02, -3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.023772 2 C s 129 -12.024528 6 C s
47 -4.836424 2 C s 125 4.848432 6 C s
22 -3.398856 1 Cl s 166 3.401292 7 Cl s
52 2.903625 2 C px 81 2.390038 3 C px
131 2.233928 6 C py 79 -2.133274 3 C pz
Vector 101 Occ=0.000000D+00 E= 6.180773D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.036265 2 C s 129 -9.080315 6 C s
22 -2.943460 1 Cl s 166 2.953083 7 Cl s
125 1.858644 6 C s 47 -1.844871 2 C s
81 1.789704 3 C px 48 -1.653947 2 C px
194 -1.471518 9 H s 204 1.478599 10 H s
Vector 102 Occ=0.000000D+00 E= 6.461432D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.776417 3 C s 47 -7.666925 2 C s
125 -7.654937 6 C s 51 5.915607 2 C s
129 5.887400 6 C s 80 -5.157263 3 C s
6 3.259926 1 Cl s 150 3.264417 7 Cl s
22 -2.751351 1 Cl s 166 -2.743858 7 Cl s
Vector 103 Occ=0.000000D+00 E= 6.699502D-01
MO Center= 3.0D-02, -4.5D-02, -3.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.558629 2 C s 129 -11.532891 6 C s
47 -8.373981 2 C s 125 8.359549 6 C s
6 6.183721 1 Cl s 150 -6.158818 7 Cl s
22 -4.186178 1 Cl s 166 4.171442 7 Cl s
81 2.440747 3 C px 77 -2.275738 3 C px
Vector 104 Occ=0.000000D+00 E= 7.037500D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.644970 3 C s 6 -7.191846 1 Cl s
150 -7.206476 7 Cl s 72 -4.118869 3 C s
22 3.058606 1 Cl s 80 -3.062902 3 C s
166 3.067730 7 Cl s 129 -2.990101 6 C s
51 -2.968799 2 C s 5 2.769822 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.879829D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.921205 2 C s 125 -5.925454 6 C s
6 -4.988382 1 Cl s 150 4.989740 7 Cl s
83 -3.017070 3 C pz 22 2.212443 1 Cl s
166 -2.211370 7 Cl s 49 2.109304 2 C py
82 2.017025 3 C py 126 1.948925 6 C px
Vector 106 Occ=0.000000D+00 E= 8.013019D-01
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -8.229743 3 C s 47 7.824668 2 C s
125 7.841690 6 C s 129 -2.770405 6 C s
51 -2.748744 2 C s 6 -2.567161 1 Cl s
150 -2.572699 7 Cl s 80 2.541986 3 C s
78 2.407851 3 C py 22 1.893023 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.426657D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.611106 3 C s 47 -4.377219 2 C s
125 -4.351360 6 C s 80 -3.874935 3 C s
51 3.805084 2 C s 129 3.814800 6 C s
78 -2.697320 3 C py 6 2.670990 1 Cl s
150 2.656374 7 Cl s 48 -2.537429 2 C px
Vector 108 Occ=0.000000D+00 E= 8.551105D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.021433 2 C s 125 -5.038521 6 C s
51 4.221454 2 C s 129 -4.214865 6 C s
6 -3.198794 1 Cl s 150 3.205047 7 Cl s
52 1.952730 2 C px 132 1.647735 6 C pz
184 -1.632714 8 H s 214 1.633199 11 H s
Vector 109 Occ=0.000000D+00 E= 8.949790D-01
MO Center= -8.8D-01, 2.8D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.307939 3 C s 47 -3.216681 2 C s
49 2.493053 2 C py 51 -2.275602 2 C s
127 -2.158375 6 C py 48 -1.942402 2 C px
78 1.949591 3 C py 61 1.872980 2 C dxx
193 -1.788915 9 H s 43 1.678088 2 C s
Vector 110 Occ=0.000000D+00 E= 8.950777D-01
MO Center= 8.9D-02, 8.0D-01, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.789970 3 C s 125 -3.290251 6 C s
129 -2.442885 6 C s 128 2.317283 6 C pz
77 -2.219225 3 C px 48 2.147822 2 C px
127 2.060079 6 C py 203 -1.927057 10 H s
121 1.788406 6 C s 142 1.725513 6 C dyy
Vector 111 Occ=0.000000D+00 E= 9.301171D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.975830 2 C s 125 3.989635 6 C s
80 3.463490 3 C s 150 -3.294807 7 Cl s
6 -3.275949 1 Cl s 51 -2.772221 2 C s
129 -2.778641 6 C s 76 -2.305081 3 C s
128 2.239965 6 C pz 50 -1.578396 2 C pz
Vector 112 Occ=0.000000D+00 E= 9.523865D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.804131 6 C py 77 -2.712624 3 C px
47 2.674151 2 C s 125 -2.658681 6 C s
6 -2.382722 1 Cl s 150 2.359798 7 Cl s
129 -2.240248 6 C s 51 2.207799 2 C s
82 2.135576 3 C py 48 2.039841 2 C px
Vector 113 Occ=0.000000D+00 E= 9.744941D-01
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.238430 2 C s 129 -6.249089 6 C s
79 -5.544289 3 C pz 128 4.521538 6 C pz
78 3.463007 3 C py 49 -3.015821 2 C py
50 2.911833 2 C pz 98 -2.144873 4 H s
108 2.141648 5 H s 22 -2.055703 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.935286D-01
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.270577 2 C s 129 5.245390 6 C s
80 -5.136584 3 C s 47 2.633118 2 C s
125 2.612725 6 C s 76 -1.996957 3 C s
22 -1.815511 1 Cl s 166 -1.813296 7 Cl s
127 -1.655782 6 C py 184 -1.562225 8 H s
Vector 115 Occ=0.000000D+00 E= 1.003277D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.699330 3 C pz 127 1.790458 6 C py
48 1.537026 2 C px 78 -1.353721 3 C py
141 1.234078 6 C dxz 213 1.107869 11 H s
183 -1.099330 8 H s 97 1.082540 4 H s
107 -1.085803 5 H s 50 -0.983466 2 C pz
Vector 116 Occ=0.000000D+00 E= 1.016347D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.233859 2 C s 125 6.222899 6 C s
6 -3.611780 1 Cl s 150 -3.617101 7 Cl s
76 -3.449551 3 C s 43 -2.205365 2 C s
121 -2.199104 6 C s 127 -2.127086 6 C py
80 2.040062 3 C s 144 -1.923508 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.081504D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.284845 2 C s 125 6.309769 6 C s
76 -5.017592 3 C s 126 -3.788274 6 C px
50 3.089777 2 C pz 49 2.126495 2 C py
72 -2.110222 3 C s 80 -1.918995 3 C s
22 1.897371 1 Cl s 166 1.886080 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.092702D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.666269 2 C s 129 -4.671116 6 C s
139 -1.789309 6 C dxx 64 1.682196 2 C dyy
77 1.668994 3 C px 43 1.560216 2 C s
121 -1.562393 6 C s 65 1.553411 2 C dyz
194 -1.520472 9 H s 204 1.524117 10 H s
Vector 119 Occ=0.000000D+00 E= 1.094467D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.186264 2 C s 125 -10.177606 6 C s
48 3.639496 2 C px 126 3.491712 6 C px
43 -3.006960 2 C s 121 3.004223 6 C s
81 -2.936903 3 C px 77 2.779579 3 C px
184 -2.640255 8 H s 214 2.643352 11 H s
Vector 120 Occ=0.000000D+00 E= 1.115221D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -2.942988 3 C py 76 2.843994 3 C s
51 2.360851 2 C s 129 2.340905 6 C s
77 2.145428 3 C px 6 -2.113442 1 Cl s
150 -2.112633 7 Cl s 63 -2.064913 2 C dxz
79 -1.898674 3 C pz 121 -1.490964 6 C s
Vector 121 Occ=0.000000D+00 E= 1.118929D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.485168 3 C s 22 -2.988634 1 Cl s
166 -2.989012 7 Cl s 95 2.713158 3 C dzz
51 2.643993 2 C s 129 2.639246 6 C s
126 2.563659 6 C px 76 -2.455736 3 C s
93 2.111083 3 C dyy 80 -2.062186 3 C s
Vector 122 Occ=0.000000D+00 E= 1.149286D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.003883 2 C s 129 -7.988254 6 C s
6 -3.634942 1 Cl s 150 3.639132 7 Cl s
126 -2.846620 6 C px 50 -2.745907 2 C pz
83 1.977873 3 C pz 79 -1.889920 3 C pz
49 -1.764813 2 C py 81 1.562786 3 C px
Vector 123 Occ=0.000000D+00 E= 1.214477D+00
MO Center= -5.4D-01, 7.2D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.128661 2 C s 126 3.079630 6 C px
48 3.047737 2 C px 129 -3.014248 6 C s
125 -2.644323 6 C s 47 2.506507 2 C s
77 1.855634 3 C px 203 -1.680050 10 H s
193 1.619070 9 H s 90 1.575024 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.217876D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.008118 3 C s 47 5.586685 2 C s
125 5.494799 6 C s 129 -4.977762 6 C s
51 -4.900212 2 C s 61 -3.646054 2 C dxx
43 -3.483586 2 C s 121 -3.451937 6 C s
139 -3.249257 6 C dxx 94 2.928779 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.223837D+00
MO Center= -5.9D-01, 8.2D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.360201 3 C px 121 -2.195775 6 C s
43 2.161414 2 C s 79 2.159938 3 C pz
139 -2.069830 6 C dxx 144 -1.986020 6 C dzz
64 1.850435 2 C dyy 61 1.660256 2 C dxx
125 1.611188 6 C s 129 -1.576546 6 C s
Vector 126 Occ=0.000000D+00 E= 1.273292D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.312567 3 C s 47 -2.601685 2 C s
125 -2.612699 6 C s 72 2.398616 3 C s
98 -2.405999 4 H s 108 -2.391664 5 H s
90 2.170803 3 C dxx 22 -2.082653 1 Cl s
126 2.089041 6 C px 166 -2.077993 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.279667D+00
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.909738 2 C s 129 4.885383 6 C s
184 -2.938647 8 H s 214 -2.931605 11 H s
22 -2.240646 1 Cl s 166 -2.234268 7 Cl s
183 -2.231963 8 H s 213 -2.224232 11 H s
49 -1.867797 2 C py 190 -1.820316 8 H py
Vector 128 Occ=0.000000D+00 E= 1.286973D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.512506 2 C s 125 -4.511836 6 C s
98 -2.896364 4 H s 108 2.898524 5 H s
43 -2.414465 2 C s 121 2.403687 6 C s
82 2.155713 3 C py 6 -1.994563 1 Cl s
150 1.986000 7 Cl s 79 -1.909700 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.309937D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.622295 3 C s 51 -13.028350 2 C s
129 -13.067689 6 C s 76 -5.466575 3 C s
72 3.950953 3 C s 43 -3.124074 2 C s
121 -3.136183 6 C s 93 2.654959 3 C dyy
90 2.606708 3 C dxx 95 2.456371 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.312439D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.428306 2 C s 129 -11.418147 6 C s
47 -7.023327 2 C s 125 7.036905 6 C s
49 -3.459048 2 C py 52 3.380445 2 C px
183 -3.180712 8 H s 213 3.185361 11 H s
77 -3.103275 3 C px 130 2.808476 6 C px
Vector 131 Occ=0.000000D+00 E= 1.370779D+00
MO Center= -5.8D-01, 7.4D-01, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.600316 3 C s 47 -11.973369 2 C s
125 -11.494438 6 C s 72 -7.076077 3 C s
80 6.660980 3 C s 95 -5.756716 3 C dzz
93 -5.216372 3 C dyy 90 -5.118209 3 C dxx
43 3.574753 2 C s 121 3.517911 6 C s
Vector 132 Occ=0.000000D+00 E= 1.373138D+00
MO Center= -3.3D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -10.274940 6 C s 129 -9.999724 6 C s
51 9.895183 2 C s 47 9.710626 2 C s
22 -3.843370 1 Cl s 166 3.822860 7 Cl s
97 2.617618 4 H s 214 2.555899 11 H s
184 -2.536594 8 H s 107 -2.521245 5 H s
Vector 133 Occ=0.000000D+00 E= 1.416169D+00
MO Center= -5.9D-01, 8.1D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.365999 3 C s 93 -3.166518 3 C dyy
80 2.634787 3 C s 72 -2.552384 3 C s
90 -2.552659 3 C dxx 92 2.214954 3 C dxz
98 -2.203340 4 H s 141 2.196469 6 C dxz
108 -2.175748 5 H s 94 -2.123327 3 C dyz
Vector 134 Occ=0.000000D+00 E= 1.419966D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.788942 2 C s 129 -13.808591 6 C s
97 -3.268675 4 H s 107 3.264859 5 H s
166 3.184119 7 Cl s 22 -3.166734 1 Cl s
81 2.873558 3 C px 214 2.679895 11 H s
184 -2.662191 8 H s 79 -2.464610 3 C pz
Vector 135 Occ=0.000000D+00 E= 1.460466D+00
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.762358 2 C s 125 -7.753115 6 C s
61 -3.851502 2 C dxx 129 3.864928 6 C s
51 -3.824945 2 C s 43 -3.226804 2 C s
121 3.239421 6 C s 193 3.025403 9 H s
203 -3.037458 10 H s 144 2.806195 6 C dzz
Vector 136 Occ=0.000000D+00 E= 1.470379D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.487893 3 C s 76 -6.341253 3 C s
51 -6.286422 2 C s 129 -6.258840 6 C s
95 2.991622 3 C dzz 91 -2.931651 3 C dxy
64 -2.870103 2 C dyy 141 2.876818 6 C dxz
72 2.862252 3 C s 183 2.800142 8 H s
Vector 137 Occ=0.000000D+00 E= 1.511452D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.683449 3 C s 76 -9.570021 3 C s
47 6.676253 2 C s 125 6.695829 6 C s
72 6.132987 3 C s 93 3.989108 3 C dyy
78 3.659193 3 C py 97 -3.619891 4 H s
107 -3.631801 5 H s 95 3.587801 3 C dzz
Vector 138 Occ=0.000000D+00 E= 1.621953D+00
MO Center= 2.1D-01, -3.0D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.143684 1 Cl s 150 12.112785 7 Cl s
22 -7.377388 1 Cl s 166 -7.363099 7 Cl s
51 4.683342 2 C s 129 4.664056 6 C s
37 -3.763013 1 Cl dzz 179 -3.722954 7 Cl dyy
181 -3.697714 7 Cl dzz 32 -3.653692 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.655304D+00
MO Center= 2.4D-01, -3.3D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.754097 1 Cl s 150 -11.789165 7 Cl s
22 -6.005569 1 Cl s 166 6.025052 7 Cl s
51 5.788554 2 C s 129 -5.802205 6 C s
47 -4.098066 2 C s 125 4.113208 6 C s
37 -3.605923 1 Cl dzz 179 3.587408 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.129193D+00
MO Center= 2.3D-01, -3.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.412419 1 Cl py 80 -1.388143 3 C s
162 1.322356 7 Cl pz 14 -1.250385 1 Cl py
159 -1.164926 7 Cl pz 165 -0.836350 7 Cl pz
20 -0.827347 1 Cl py 166 0.780596 7 Cl s
22 0.772243 1 Cl s 91 -0.742047 3 C dxy
Vector 141 Occ=0.000000D+00 E= 2.134123D+00
MO Center= 2.7D-01, -3.4D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.520256 1 Cl py 14 -1.339190 1 Cl py
125 -1.209951 6 C s 47 1.202594 2 C s
160 1.153158 7 Cl px 215 -1.102082 11 H s
185 1.087437 8 H s 162 -1.039561 7 Cl pz
157 -1.004400 7 Cl px 20 -0.988649 1 Cl py
Vector 142 Occ=0.000000D+00 E= 2.158856D+00
MO Center= 2.4D-01, -3.4D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.695423 3 C s 22 -2.628420 1 Cl s
166 -2.634095 7 Cl s 76 -2.047965 3 C s
160 -1.203722 7 Cl px 54 -1.194892 2 C pz
157 1.043174 7 Cl px 16 1.002424 1 Cl px
72 1.002723 3 C s 82 -0.958669 3 C py
Vector 143 Occ=0.000000D+00 E= 2.173839D+00
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.887375 2 C s 129 -1.883465 6 C s
16 -1.539673 1 Cl px 13 1.323827 1 Cl px
161 -1.207115 7 Cl py 158 1.032764 7 Cl py
19 1.009486 1 Cl px 185 -0.849231 8 H s
215 0.850343 11 H s 22 -0.807770 1 Cl s
Vector 144 Occ=0.000000D+00 E= 2.187683D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.763211 3 C s 22 -1.536035 1 Cl s
166 -1.532082 7 Cl s 129 -1.226604 6 C s
51 -1.216480 2 C s 131 -0.928532 6 C py
195 0.928677 9 H s 205 0.929636 10 H s
16 0.888170 1 Cl px 172 0.809051 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.212443D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.066452 2 C s 129 -3.069169 6 C s
82 1.317237 3 C py 83 -1.129780 3 C pz
99 -0.923931 4 H s 109 0.924188 5 H s
98 -0.876200 4 H s 108 0.875092 5 H s
79 -0.829803 3 C pz 81 0.812490 3 C px
Vector 146 Occ=0.000000D+00 E= 2.241816D+00
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.638748 3 C s 76 4.302341 3 C s
47 -2.860239 2 C s 125 -2.856532 6 C s
51 -1.857832 2 C s 129 -1.846865 6 C s
72 -1.596136 3 C s 161 -1.255361 7 Cl py
18 -1.240358 1 Cl pz 93 -1.082596 3 C dyy
Vector 147 Occ=0.000000D+00 E= 2.244673D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.925808 2 C s 125 -2.930238 6 C s
6 -1.180611 1 Cl s 150 1.180641 7 Cl s
43 -1.056828 2 C s 121 1.057374 6 C s
27 -0.940161 1 Cl dxy 172 0.849085 7 Cl dxz
61 -0.826685 2 C dxx 126 0.816016 6 C px
Vector 148 Occ=0.000000D+00 E= 2.258697D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.691358 3 C s 80 5.470586 3 C s
51 -2.768205 2 C s 129 -2.769076 6 C s
47 -2.716482 2 C s 125 -2.716575 6 C s
72 -1.432292 3 C s 27 1.213884 1 Cl dxy
126 1.081865 6 C px 33 -0.908084 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.298264D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.743804 2 C s 129 -2.740062 6 C s
22 -1.711318 1 Cl s 166 1.710636 7 Cl s
18 1.442829 1 Cl pz 131 1.190179 6 C py
15 -1.054999 1 Cl pz 160 0.903020 7 Cl px
54 -0.867969 2 C pz 127 -0.861368 6 C py
Vector 150 Occ=0.000000D+00 E= 2.319915D+00
MO Center= 1.1D-01, -1.6D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.036674 2 C s 129 -2.044003 6 C s
83 -1.375676 3 C pz 82 1.287257 3 C py
99 -0.936913 4 H s 109 0.937420 5 H s
49 0.819564 2 C py 171 0.809901 7 Cl dxy
183 0.811714 8 H s 213 -0.813368 11 H s
Vector 151 Occ=0.000000D+00 E= 2.357916D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.064527 2 C s 129 -2.050658 6 C s
52 1.383506 2 C px 132 1.242479 6 C pz
184 -0.986420 8 H s 214 0.982651 11 H s
185 -0.888269 8 H s 215 0.886416 11 H s
48 0.850166 2 C px 30 -0.825340 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.375443D+00
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.313135 3 C s 76 4.096510 3 C s
51 -3.936086 2 C s 129 -3.945631 6 C s
72 -2.079355 3 C s 78 -1.538784 3 C py
97 1.347488 4 H s 107 1.347869 5 H s
95 -1.285865 3 C dzz 30 1.220806 1 Cl dyz
Vector 153 Occ=0.000000D+00 E= 2.420589D+00
MO Center= 9.4D-02, -1.3D-01, -7.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.121924 3 C s 76 -3.488606 3 C s
47 2.475061 2 C s 125 2.476450 6 C s
51 -1.840342 2 C s 129 -1.832720 6 C s
6 -1.432026 1 Cl s 150 -1.432376 7 Cl s
22 -1.176769 1 Cl s 166 -1.180173 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.534139D+00
MO Center= 6.8D-02, -1.2D-01, -9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.542907 1 Cl s 150 -4.473842 7 Cl s
47 -3.465549 2 C s 125 3.442869 6 C s
51 -2.803909 2 C s 129 2.734573 6 C s
50 1.802619 2 C pz 127 -1.454237 6 C py
35 -1.169144 1 Cl dyy 5 -1.103410 1 Cl s
Vector 155 Occ=0.000000D+00 E= 2.545274D+00
MO Center= 1.5D-01, -1.9D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.728642 7 Cl s 6 3.656150 1 Cl s
129 -3.648725 6 C s 51 -3.604897 2 C s
22 2.004573 1 Cl s 166 2.006047 7 Cl s
50 1.534926 2 C pz 213 -1.351968 11 H s
183 -1.337428 8 H s 128 -1.151094 6 C pz
Vector 156 Occ=0.000000D+00 E= 2.571455D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.961776 3 C s 80 -3.234906 3 C s
150 -2.879349 7 Cl s 6 -2.863712 1 Cl s
193 2.764335 9 H s 203 2.761563 10 H s
51 2.000030 2 C s 129 2.004405 6 C s
127 -1.432289 6 C py 72 -1.330768 3 C s
Vector 157 Occ=0.000000D+00 E= 2.608193D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.135076 2 C s 125 -4.154906 6 C s
6 -2.018101 1 Cl s 150 2.021130 7 Cl s
183 -1.958069 8 H s 213 1.962853 11 H s
97 -1.878640 4 H s 107 1.884146 5 H s
78 1.764247 3 C py 79 -1.744594 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.628029D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.756085 3 C s 51 -6.561387 2 C s
129 -6.555011 6 C s 76 -4.134925 3 C s
47 3.313787 2 C s 125 3.312807 6 C s
183 -2.873303 8 H s 213 -2.871095 11 H s
97 2.444936 4 H s 107 2.442576 5 H s
Vector 159 Occ=0.000000D+00 E= 2.684757D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.457596 2 C s 129 -4.468581 6 C s
193 3.391790 9 H s 203 -3.388567 10 H s
48 2.281722 2 C px 107 1.563758 5 H s
97 -1.549849 4 H s 127 1.536543 6 C py
43 -1.479550 2 C s 121 1.482216 6 C s
Vector 160 Occ=0.000000D+00 E= 2.767406D+00
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.203329 5 H s 97 2.144977 4 H s
80 1.895287 3 C s 76 -1.670503 3 C s
203 1.472498 10 H s 193 1.418517 9 H s
51 1.249081 2 C s 129 1.245956 6 C s
78 -1.129605 3 C py 47 -1.108575 2 C s
Vector 161 Occ=0.000000D+00 E= 2.770222D+00
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.265537 4 H s 107 -2.205097 5 H s
79 2.047283 3 C pz 193 1.546750 9 H s
203 -1.510764 10 H s 6 1.203501 1 Cl s
150 -1.203181 7 Cl s 78 -1.146371 3 C py
199 0.774502 9 H px 43 -0.737561 2 C s
Vector 162 Occ=0.000000D+00 E= 2.843430D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.019208 2 C s 129 -3.026487 6 C s
47 2.930127 2 C s 125 -2.935621 6 C s
183 -2.676626 8 H s 213 2.674227 11 H s
48 2.549449 2 C px 193 1.957798 9 H s
203 -1.960565 10 H s 97 1.944558 4 H s
Vector 163 Occ=0.000000D+00 E= 2.899560D+00
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.307219 3 C s 193 -2.025233 9 H s
203 -2.027205 10 H s 47 1.636467 2 C s
125 1.639831 6 C s 76 0.935775 3 C s
51 -0.927606 2 C s 129 -0.927518 6 C s
98 -0.722680 4 H s 108 -0.721548 5 H s
Vector 164 Occ=0.000000D+00 E= 3.069693D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.058929 4 H s 107 -2.055363 5 H s
79 2.015915 3 C pz 193 -1.729957 9 H s
203 1.728147 10 H s 128 -1.444728 6 C pz
132 1.250028 6 C pz 83 -1.149339 3 C pz
78 -1.107565 3 C py 48 -1.062083 2 C px
Vector 165 Occ=0.000000D+00 E= 3.083362D+00
MO Center= -3.2D-01, 4.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.107638 11 H s 183 2.095093 8 H s
128 1.175941 6 C pz 141 1.115831 6 C dxz
22 -0.981697 1 Cl s 166 -0.981234 7 Cl s
76 -0.939826 3 C s 107 0.919001 5 H s
47 -0.904626 2 C s 125 -0.908749 6 C s
Vector 166 Occ=0.000000D+00 E= 3.142547D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.133599 3 C s 80 3.075304 3 C s
47 -2.834170 2 C s 125 -2.839996 6 C s
51 -2.013393 2 C s 129 -2.003016 6 C s
97 1.295671 4 H s 107 1.295682 5 H s
78 -1.159433 3 C py 126 1.031098 6 C px
Vector 167 Occ=0.000000D+00 E= 3.151979D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.090625 2 C s 125 -2.080872 6 C s
50 1.731686 2 C pz 77 1.422471 3 C px
126 1.274994 6 C px 78 1.194840 3 C py
128 1.077628 6 C pz 82 -1.053743 3 C py
81 -1.000132 3 C px 183 -0.940728 8 H s
Vector 168 Occ=0.000000D+00 E= 3.190094D+00
MO Center= -2.4D-01, 2.9D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.364339 3 C s 129 -1.765941 6 C s
51 -1.730864 2 C s 50 -1.715616 2 C pz
46 -1.532732 2 C pz 18 -1.359709 1 Cl pz
126 1.211772 6 C px 43 -1.204974 2 C s
121 -1.201101 6 C s 123 -1.121706 6 C py
Vector 169 Occ=0.000000D+00 E= 3.193584D+00
MO Center= -2.2D-01, 3.4D-01, 2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.619697 3 C px 49 1.607199 2 C py
183 1.544724 8 H s 126 1.500587 6 C px
213 -1.504865 11 H s 127 -1.495352 6 C py
18 1.412194 1 Cl pz 50 1.235661 2 C pz
161 -1.136919 7 Cl py 79 1.129058 3 C pz
Vector 170 Occ=0.000000D+00 E= 3.262399D+00
MO Center= -2.1D-01, 2.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.712462 2 C s 125 -3.695728 6 C s
193 3.014217 9 H s 203 -3.017598 10 H s
43 -2.603081 2 C s 121 2.596886 6 C s
61 -2.263029 2 C dxx 183 2.194627 8 H s
213 -2.182817 11 H s 126 1.965595 6 C px
Vector 171 Occ=0.000000D+00 E= 3.279200D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.571113 3 C s 80 -3.869063 3 C s
51 3.026975 2 C s 129 3.035384 6 C s
125 -2.642370 6 C s 47 -2.624338 2 C s
78 -1.637732 3 C py 62 -1.350249 2 C dxy
126 1.299015 6 C px 49 -1.273014 2 C py
Vector 172 Occ=0.000000D+00 E= 3.303402D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.594278 2 C s 125 -2.589293 6 C s
78 1.711936 3 C py 77 1.406587 3 C px
140 1.391213 6 C dxy 65 1.312404 2 C dyz
97 -1.158853 4 H s 107 1.159731 5 H s
75 -1.081196 3 C pz 79 -1.069368 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.326098D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.644870 3 C s 51 -2.413060 2 C s
129 -2.398319 6 C s 94 -1.272419 3 C dyz
48 1.070323 2 C px 141 -0.958671 6 C dxz
126 -0.934958 6 C px 78 0.831432 3 C py
62 0.770948 2 C dxy 124 -0.763007 6 C pz
Vector 174 Occ=0.000000D+00 E= 3.338586D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.379854 2 C s 129 -4.383678 6 C s
79 -1.936991 3 C pz 81 1.601237 3 C px
47 -1.584525 2 C s 125 1.589024 6 C s
77 -1.436564 3 C px 141 -1.362780 6 C dxz
49 -1.308645 2 C py 126 -1.110142 6 C px
Vector 175 Occ=0.000000D+00 E= 3.381653D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.095985 2 C s 129 -3.100888 6 C s
193 2.100679 9 H s 203 -2.090412 10 H s
77 -1.851609 3 C px 79 -1.646354 3 C pz
124 1.644652 6 C pz 128 1.650381 6 C pz
183 -1.582317 8 H s 213 1.559270 11 H s
Vector 176 Occ=0.000000D+00 E= 3.392065D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.700863 3 C s 213 1.797824 11 H s
183 1.775784 8 H s 72 -1.522417 3 C s
80 1.381897 3 C s 107 1.328337 5 H s
97 1.313853 4 H s 128 1.284402 6 C pz
63 -1.204575 2 C dxz 78 -1.205182 3 C py
Vector 177 Occ=0.000000D+00 E= 3.431045D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.897709 3 C px 183 -2.519396 8 H s
213 2.514222 11 H s 47 2.421235 2 C s
125 -2.426378 6 C s 78 1.966064 3 C py
94 -1.558321 3 C dyz 90 1.530772 3 C dxx
43 1.497038 2 C s 121 -1.493175 6 C s
Vector 178 Occ=0.000000D+00 E= 3.439242D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.861877 3 C s 126 2.493101 6 C px
72 2.241355 3 C s 49 -2.112277 2 C py
97 -1.978085 4 H s 107 -1.977726 5 H s
51 1.877697 2 C s 129 1.859191 6 C s
65 -1.714066 2 C dyz 47 -1.569540 2 C s
Vector 179 Occ=0.000000D+00 E= 3.486137D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.999504 3 C dxy 80 2.143871 3 C s
76 1.670230 3 C s 85 -1.554152 3 C dxy
140 1.535527 6 C dxy 47 -1.482858 2 C s
125 -1.484366 6 C s 65 -1.205759 2 C dyz
94 -0.995112 3 C dyz 50 -0.910330 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.500382D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.366016 2 C s 129 -4.378066 6 C s
193 1.669550 9 H s 203 -1.670014 10 H s
140 1.471632 6 C dxy 125 1.397003 6 C s
47 -1.386097 2 C s 63 -1.320830 2 C dxz
141 1.114452 6 C dxz 61 -1.095005 2 C dxx
Vector 181 Occ=0.000000D+00 E= 3.505305D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.058557 3 C dxz 97 1.962187 4 H s
107 1.943107 5 H s 72 -1.875595 3 C s
93 -1.795717 3 C dyy 141 1.579166 6 C dxz
86 -1.288743 3 C dxz 43 -1.260180 2 C s
121 -1.264749 6 C s 64 -1.252073 2 C dyy
Vector 182 Occ=0.000000D+00 E= 3.573892D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.774218 5 H s 97 3.754603 4 H s
75 2.563721 3 C pz 51 2.444327 2 C s
129 -2.436648 6 C s 47 -2.182845 2 C s
92 -2.189881 3 C dxz 125 2.177468 6 C s
93 -1.927465 3 C dyy 95 1.889820 3 C dzz
Vector 183 Occ=0.000000D+00 E= 3.587239D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.205450 9 H s 203 3.197354 10 H s
95 -2.306764 3 C dzz 61 -2.255205 2 C dxx
94 2.243357 3 C dyz 143 -2.204674 6 C dyz
72 -2.147760 3 C s 76 2.031554 3 C s
48 1.840711 2 C px 141 -1.652397 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.696181D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.325728 3 C s 51 -5.162268 2 C s
129 -5.167371 6 C s 122 -1.209397 6 C px
98 -1.186973 4 H s 108 -1.189430 5 H s
130 1.095141 6 C px 45 1.077336 2 C py
91 -1.075050 3 C dxy 74 1.036548 3 C py
Vector 185 Occ=0.000000D+00 E= 3.761202D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.631699 3 C s 51 -1.937283 2 C s
129 -1.933791 6 C s 76 0.919678 3 C s
63 0.566651 2 C dxz 217 0.566891 11 H py
57 -0.536783 2 C dxz 198 -0.520374 9 H pz
65 -0.493654 2 C dyz 47 -0.489167 2 C s
Vector 186 Occ=0.000000D+00 E= 3.771450D+00
MO Center= -2.1D-01, 3.2D-01, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.607106 6 C s 51 1.578376 2 C s
128 1.438088 6 C pz 125 -1.420877 6 C s
47 1.408991 2 C s 48 1.313873 2 C px
79 -1.293822 3 C pz 52 1.035338 2 C px
214 0.872123 11 H s 184 -0.867552 8 H s
Vector 187 Occ=0.000000D+00 E= 3.786779D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.973341 2 C s 125 -0.970272 6 C s
141 -0.795721 6 C dxz 79 -0.652306 3 C pz
124 -0.598350 6 C pz 62 0.572678 2 C dxy
140 -0.554454 6 C dxy 64 -0.550515 2 C dyy
51 -0.535356 2 C s 129 0.533605 6 C s
Vector 188 Occ=0.000000D+00 E= 3.827247D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.102040 3 C s 51 -2.265208 2 C s
129 -2.266711 6 C s 76 -1.391322 3 C s
97 -1.237787 4 H s 107 -1.242039 5 H s
72 1.167754 3 C s 78 1.165380 3 C py
95 1.060076 3 C dzz 98 -0.948959 4 H s
Vector 189 Occ=0.000000D+00 E= 3.838888D+00
MO Center= -7.3D-01, 1.0D+00, 6.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.455958 2 C s 129 -1.449158 6 C s
83 1.120105 3 C pz 193 -0.946240 9 H s
203 0.943311 10 H s 98 0.860740 4 H s
108 -0.857321 5 H s 78 -0.838491 3 C py
61 0.789575 2 C dxx 183 -0.779713 8 H s
Vector 190 Occ=0.000000D+00 E= 3.866977D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.134177 3 C s 129 -0.761672 6 C s
51 -0.749041 2 C s 6 -0.628897 1 Cl s
150 -0.628682 7 Cl s 72 0.606493 3 C s
128 0.604500 6 C pz 100 -0.568422 4 H px
113 -0.562624 5 H px 110 0.554381 5 H px
Vector 191 Occ=0.000000D+00 E= 3.944915D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.987917 2 C s 129 -3.965539 6 C s
47 -1.704187 2 C s 125 1.693483 6 C s
79 -1.345277 3 C pz 126 -1.309511 6 C px
48 -1.284347 2 C px 81 1.242506 3 C px
82 1.123582 3 C py 49 -0.956727 2 C py
Vector 192 Occ=0.000000D+00 E= 3.949817D+00
MO Center= -3.3D-01, 4.1D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.872490 3 C s 50 -1.213137 2 C pz
127 -0.908812 6 C py 72 -0.891975 3 C s
6 -0.757487 1 Cl s 150 -0.728899 7 Cl s
93 -0.653725 3 C dyy 128 0.619866 6 C pz
97 0.611701 4 H s 107 0.614298 5 H s
Vector 193 Occ=0.000000D+00 E= 3.953202D+00
MO Center= -2.3D-01, 3.5D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.737437 2 C s 129 -1.741835 6 C s
127 1.348153 6 C py 50 -1.283202 2 C pz
150 1.216952 7 Cl s 6 -1.202334 1 Cl s
47 0.962649 2 C s 125 -0.962220 6 C s
48 0.641694 2 C px 220 -0.638084 11 H py
Vector 194 Occ=0.000000D+00 E= 4.010359D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.971280 3 C s 47 -2.157969 2 C s
125 -2.153191 6 C s 126 1.300735 6 C px
72 -1.159893 3 C s 78 -1.070395 3 C py
48 -0.979699 2 C px 93 -0.882962 3 C dyy
129 0.875169 6 C s 51 0.864349 2 C s
Vector 195 Occ=0.000000D+00 E= 4.071744D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.885361 2 C s 129 -4.886305 6 C s
22 -1.871978 1 Cl s 166 1.873327 7 Cl s
47 1.802985 2 C s 125 -1.802085 6 C s
193 -1.403155 9 H s 203 1.403880 10 H s
122 -1.295448 6 C px 184 -1.011877 8 H s
Vector 196 Occ=0.000000D+00 E= 4.106085D+00
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.697680 2 C s 129 -2.700207 6 C s
22 -1.405511 1 Cl s 166 1.405501 7 Cl s
150 -1.135739 7 Cl s 6 1.129053 1 Cl s
77 1.112763 3 C px 73 -0.984488 3 C px
47 0.974907 2 C s 125 -0.975615 6 C s
Vector 197 Occ=0.000000D+00 E= 4.113176D+00
MO Center= -6.4D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.958727 3 C s 76 3.419929 3 C s
78 -1.485391 3 C py 72 -1.282284 3 C s
6 -1.240596 1 Cl s 150 -1.236773 7 Cl s
77 1.084210 3 C px 51 -1.064819 2 C s
129 -1.050261 6 C s 79 -0.960423 3 C pz
Vector 198 Occ=0.000000D+00 E= 4.316613D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.460102 1 Cl s 150 5.454639 7 Cl s
51 3.887598 2 C s 22 -3.865900 1 Cl s
129 3.881929 6 C s 166 -3.863693 7 Cl s
5 2.665332 1 Cl s 149 2.662212 7 Cl s
37 -2.077318 1 Cl dzz 80 2.040251 3 C s
Vector 199 Occ=0.000000D+00 E= 4.401209D+00
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.718917 1 Cl s 150 -8.611891 7 Cl s
5 4.702921 1 Cl s 149 -4.645683 7 Cl s
32 -3.258100 1 Cl dxx 35 -3.243493 1 Cl dyy
176 3.207728 7 Cl dxx 181 3.174162 7 Cl dzz
37 -3.146966 1 Cl dzz 179 3.147595 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.408142D+00
MO Center= 3.4D-02, -2.7D-02, 5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.904505 7 Cl s 6 6.764323 1 Cl s
149 3.672980 7 Cl s 5 3.597696 1 Cl s
176 -2.588235 7 Cl dxx 32 -2.540067 1 Cl dxx
35 -2.546064 1 Cl dyy 181 -2.540908 7 Cl dzz
179 -2.512969 7 Cl dyy 37 -2.401512 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.649263D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.415908 2 C s 129 -5.427935 6 C s
22 -1.939127 1 Cl s 166 1.937804 7 Cl s
73 1.427984 3 C px 122 1.129365 6 C px
184 -1.002518 8 H s 214 1.003934 11 H s
77 0.967841 3 C px 45 0.930688 2 C py
Vector 202 Occ=0.000000D+00 E= 4.747525D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.908705 3 C s 51 -3.853606 2 C s
129 -3.843225 6 C s 76 -1.744463 3 C s
72 1.502022 3 C s 47 1.307642 2 C s
125 1.312437 6 C s 90 1.209678 3 C dxx
93 1.027751 3 C dyy 95 0.965298 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.849264D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.942216 2 C px 183 0.847913 8 H s
213 -0.847653 11 H s 124 -0.829123 6 C pz
129 -0.767918 6 C s 132 0.767304 6 C pz
51 0.757560 2 C s 184 -0.751218 8 H s
214 0.751572 11 H s 135 -0.681903 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.865387D+00
MO Center= -3.2D-01, 4.5D-01, 2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.204140 3 C s 76 -0.994168 3 C s
44 -0.967553 2 C px 193 -0.934654 9 H s
203 -0.933728 10 H s 72 0.903147 3 C s
22 -0.889824 1 Cl s 166 -0.890853 7 Cl s
124 0.830252 6 C pz 92 -0.756872 3 C dxz
Vector 205 Occ=0.000000D+00 E= 4.926435D+00
MO Center= -8.8D-01, 1.2D+00, 7.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.153235 2 C s 129 -2.144793 6 C s
75 1.206052 3 C pz 82 1.159720 3 C py
97 1.051500 4 H s 107 -1.050489 5 H s
98 -1.002839 4 H s 108 1.006043 5 H s
83 -0.972050 3 C pz 74 -0.874369 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590673D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.347007 2 C s 125 -6.300558 6 C s
43 4.271454 2 C s 121 -4.221830 6 C s
55 -2.271772 2 C dxx 58 -2.278906 2 C dyy
60 -2.282781 2 C dzz 136 2.258164 6 C dyy
138 2.260745 6 C dzz 133 2.242688 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.601441D+00
MO Center= -3.2D-01, 4.7D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.285919 6 C s 47 4.204254 2 C s
121 4.143247 6 C s 43 4.087709 2 C s
76 3.397888 3 C s 72 3.178353 3 C s
133 -2.056245 6 C dxx 136 -2.030960 6 C dyy
138 -2.025580 6 C dzz 55 -2.006813 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.674106D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.621854 3 C s 72 5.170088 3 C s
47 -3.897274 2 C s 125 -3.881878 6 C s
87 -2.819398 3 C dyy 89 -2.826672 3 C dzz
84 -2.790095 3 C dxx 95 -2.644816 3 C dzz
93 -2.595928 3 C dyy 90 -2.509463 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416221D+01
MO Center= 2.7D-01, -3.8D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.794682 1 Cl s 150 3.748175 7 Cl s
5 3.424335 1 Cl s 149 3.381449 7 Cl s
3 -2.236360 1 Cl s 147 -2.208870 7 Cl s
26 -1.863129 1 Cl dxx 29 -1.861493 1 Cl dyy
31 -1.870014 1 Cl dzz 170 -1.841369 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417651D+01
MO Center= 2.9D-01, -3.9D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.798303 7 Cl s 6 -3.751520 1 Cl s
149 3.480773 7 Cl s 5 -3.438741 1 Cl s
147 -2.236514 7 Cl s 3 2.209023 1 Cl s
170 -1.876538 7 Cl dxx 173 -1.879757 7 Cl dyy
175 -1.877428 7 Cl dzz 26 1.852554 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581159D+01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.150427 7 Cl pz 11 2.124146 1 Cl py
153 2.133166 7 Cl pz 8 2.107052 1 Cl py
159 -1.531724 7 Cl pz 14 -1.512615 1 Cl py
10 -1.167089 1 Cl px 7 -1.157742 1 Cl px
154 -0.908587 7 Cl px 151 -0.901233 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.587316D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.404282 1 Cl py 8 2.386165 1 Cl py
156 -1.858601 7 Cl pz 153 -1.844673 7 Cl pz
14 -1.718742 1 Cl py 154 1.559779 7 Cl px
151 1.547952 7 Cl px 159 1.329302 7 Cl pz
157 -1.114424 7 Cl px 17 0.946598 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598450D+01
MO Center= 2.7D-01, -3.8D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.414149 1 Cl px 7 2.398468 1 Cl px
13 -1.741649 1 Cl px 155 1.619928 7 Cl py
152 1.609531 7 Cl py 154 1.525910 7 Cl px
151 1.515858 7 Cl px 158 -1.170172 7 Cl py
157 -1.099650 7 Cl px 156 1.000609 7 Cl pz
Vector 214 Occ=0.000000D+00 E= 2.599797D+01
MO Center= 2.9D-01, -3.8D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.815589 3 C s 154 -2.085699 7 Cl px
10 2.066893 1 Cl px 151 -2.072158 7 Cl px
7 2.053600 1 Cl px 157 1.503025 7 Cl px
13 -1.491030 1 Cl px 22 -1.251104 1 Cl s
166 -1.250450 7 Cl s 155 -1.232318 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.693742D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.456589 1 Cl pz 12 2.450422 1 Cl pz
152 2.058133 7 Cl py 155 2.052883 7 Cl py
15 -1.917596 1 Cl pz 158 -1.607811 7 Cl py
18 1.432927 1 Cl pz 161 1.207345 7 Cl py
80 -1.092234 3 C s 153 -1.094785 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.724003D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.531490 1 Cl pz 12 2.519115 1 Cl pz
15 -2.005902 1 Cl pz 47 -1.939221 2 C s
125 1.941687 6 C s 152 -1.877667 7 Cl py
155 -1.868185 7 Cl py 18 1.552419 1 Cl pz
158 1.491793 7 Cl py 153 1.291274 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.475058D+01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.422965 3 C s 47 4.295764 2 C s
125 4.301301 6 C s 72 3.566036 3 C s
43 3.429740 2 C s 121 3.432604 6 C s
68 -2.663717 3 C s 39 -2.562884 2 C s
117 -2.565269 6 C s 90 -1.737715 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498521D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.540805 2 C s 125 -7.540424 6 C s
43 3.570220 2 C s 121 -3.568524 6 C s
39 -3.193573 2 C s 117 3.192879 6 C s
61 -2.412292 2 C dxx 142 2.394233 6 C dyy
66 -2.264556 2 C dzz 144 2.210341 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.545062D+01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.845147 3 C s 47 -5.439893 2 C s
125 -5.433632 6 C s 72 3.853782 3 C s
68 -3.678702 3 C s 95 -2.773597 3 C dzz
93 -2.725576 3 C dyy 90 -2.644353 3 C dxx
87 -2.252595 3 C dyy 89 -2.258068 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211391D+02
MO Center= 2.6D-01, -3.8D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412615 1 Cl s 146 1.385936 7 Cl s
3 -1.260326 1 Cl s 147 -1.236517 7 Cl s
1 -1.110172 1 Cl s 145 -1.089207 7 Cl s
6 0.857988 1 Cl s 150 0.841893 7 Cl s
5 0.768294 1 Cl s 149 0.753519 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211511D+02
MO Center= 3.0D-01, -3.9D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.412708 7 Cl s 2 1.386032 1 Cl s
147 1.260781 7 Cl s 3 -1.236981 1 Cl s
145 1.110192 7 Cl s 1 -1.089227 1 Cl s
150 -0.854778 7 Cl s 6 0.838536 1 Cl s
149 -0.781297 7 Cl s 5 0.766801 1 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.838 0.837 0.838
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.837 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.994 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.986 0.990 0.979 0.983 0.981 0.976 0.718 0.712 0.999 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.999 0.999 1.000 0.997 0.996 0.999 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 47 46 48 49 50
overlap 0.999 0.998 0.996 0.996 0.960 0.959 0.955 0.954 0.995 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 52 51 53 54 55 56 57 58 59 60
overlap 0.997 0.996 0.997 0.996 0.995 0.999 0.999 0.996 0.996 0.997
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 71 69
overlap 0.941 0.941 0.998 0.999 0.990 0.962 0.955 0.980 0.911 0.978
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.918 0.976 0.980 0.988 0.982 0.986 0.972 0.990 0.980 0.995
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.895 0.898 0.997 0.996 0.997 0.999 0.999 0.997 0.998 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 98 97 99 100
overlap 0.999 0.995 0.995 0.999 0.999 0.999 0.995 0.995 0.997 0.997
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.997 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.855 0.855
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.999 1.000 0.999 1.000 0.999 1.000 1.000 0.981 0.981 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.991
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.979 0.988 0.977 0.993 0.996 0.997 0.998 0.999 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.994 0.995 1.000 1.000 1.000 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.999 1.000 0.999 1.000 0.999 1.000 0.999 0.999 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.999 0.998
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.998 1.000 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = 0.04767165 y = -0.06497286 z = -0.04184403
moments of inertia (a.u.)
------------------
918.956840699403 73.918937688654 -481.652415021670
73.918937688654 1284.439411665989 18.754697538911
-481.652415021670 18.754697538911 667.402808298028
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.369303 -0.077621 0.227749 -0.519432
1 0 1 0 0.510942 0.097202 -0.316032 0.729772
1 0 0 1 0.334686 0.063885 -0.197494 0.468295
2 2 0 0 -23.837049 -152.724256 -146.426071 275.313278
2 1 1 0 0.463705 16.667866 15.810440 -32.014601
2 1 0 1 2.623128 -118.092339 -112.806333 233.521800
2 0 2 0 -26.945890 -60.385199 -57.903986 91.343295
2 0 1 1 0.761440 1.805889 1.326779 -2.371228
2 0 0 2 -25.012211 -208.067056 -198.536787 381.591632
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 15.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.646338 -0.263643 -3.635628 -0.001124 -0.000603 0.001926
2 C -2.481606 -0.343422 -0.408617 0.001674 -0.000983 -0.000105
3 C -1.264368 1.731938 1.114758 -0.000437 0.000493 0.000392
4 H -1.787228 3.568619 0.335918 -0.000932 -0.001583 0.000902
5 H -2.029152 1.660233 3.028259 0.001223 0.001255 -0.001241
6 C 1.578250 1.581050 1.206116 -0.000058 -0.001377 -0.001621
7 Cl 2.698521 -1.176684 2.708191 0.000114 0.001972 -0.000902
8 H -1.953676 -2.244067 0.271887 -0.001324 -0.000648 0.000777
9 H -4.551404 -0.300027 -0.415535 0.000033 0.001275 -0.002180
10 H 2.486625 3.129841 2.237177 0.000178 -0.001295 0.002194
11 H 2.434629 1.583338 -0.696519 0.000652 0.001495 -0.000143
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 15.85 |
----------------------------------------
| WALL | 0.03 | 20.09 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1037.57514483 -2.3D-03 0.00216 0.00074 0.04366 0.11324 470.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76444 -0.00216
2 Stretch 2 3 1.50694 0.00079
3 Stretch 2 8 1.10423 0.00051
4 Stretch 2 9 1.09554 0.00000
5 Stretch 3 4 1.09136 -0.00151
6 Stretch 3 5 1.09112 -0.00165
7 Stretch 3 6 1.50714 0.00083
8 Stretch 6 7 1.76434 -0.00200
9 Stretch 6 10 1.09566 0.00020
10 Stretch 6 11 1.10412 0.00040
11 Bend 1 2 3 113.15482 0.00082
12 Bend 1 2 8 105.90473 -0.00025
13 Bend 1 2 9 104.28320 -0.00080
14 Bend 2 3 4 109.79422 -0.00028
15 Bend 2 3 5 108.21322 -0.00034
16 Bend 2 3 6 113.90199 0.00121
17 Bend 3 2 8 112.40854 0.00035
18 Bend 3 2 9 114.44752 -0.00020
19 Bend 3 6 7 113.18049 0.00085
20 Bend 3 6 10 114.47045 -0.00020
21 Bend 3 6 11 112.35505 0.00034
22 Bend 4 3 5 106.70210 -0.00005
23 Bend 4 3 6 108.19984 -0.00034
24 Bend 5 3 6 109.79073 -0.00028
25 Bend 7 6 10 104.29732 -0.00082
26 Bend 7 6 11 105.89156 -0.00026
27 Bend 8 2 9 105.85026 -0.00004
28 Bend 10 6 11 105.85519 -0.00003
29 Torsion 1 2 3 4 58.15563 0.00025
30 Torsion 1 2 3 5 174.25800 -0.00015
31 Torsion 1 2 3 6 -63.35037 0.00005
32 Torsion 2 3 6 7 -63.29735 0.00006
33 Torsion 2 3 6 10 177.36025 0.00065
34 Torsion 2 3 6 11 56.58146 0.00058
35 Torsion 4 3 2 8 178.07218 0.00077
36 Torsion 4 3 2 9 -61.13135 0.00085
37 Torsion 4 3 6 7 174.31636 -0.00014
38 Torsion 4 3 6 10 54.97396 0.00044
39 Torsion 4 3 6 11 -65.80483 0.00037
40 Torsion 5 3 2 8 -65.82545 0.00037
41 Torsion 5 3 2 9 54.97102 0.00044
42 Torsion 5 3 6 7 58.22339 0.00026
43 Torsion 5 3 6 10 -61.11901 0.00084
44 Torsion 5 3 6 11 178.10220 0.00077
45 Torsion 6 3 2 8 56.56618 0.00057
46 Torsion 6 3 2 9 177.36265 0.00065
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 452.8
Time prior to 1st pass: 452.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5752123595 -1.32D+03 1.69D-04 2.02D-04 465.2
1.89D-04 1.92D-04
d= 0,ls=0.0,diis 2 -1037.5753727920 -1.60D-04 6.17D-05 1.44D-05 475.1
1.01D-04 1.49D-05
d= 0,ls=0.0,diis 3 -1037.5753020596 7.07D-05 4.32D-05 1.06D-04 487.6
9.67D-05 1.18D-04
d= 0,ls=0.0,diis 4 -1037.5753801574 -7.81D-05 1.56D-05 8.94D-06 498.7
2.67D-05 9.84D-06
d= 0,ls=0.0,diis 5 -1037.5753879176 -7.76D-06 7.42D-06 2.05D-07 511.6
2.17D-05 2.62D-07
d= 0,ls=0.0,diis 6 -1037.5753896474 -1.73D-06 4.96D-06 1.05D-07 523.8
1.52D-05 1.36D-07
d= 0,ls=0.0,diis 7 -1037.5753906680 -1.02D-06 1.02D-05 5.74D-08 535.8
3.50D-05 7.81D-08
d= 0,ls=0.0,diis 8 -1037.5753919987 -1.33D-06 5.17D-06 3.38D-08 546.4
1.80D-05 3.35D-08
d= 0,ls=0.0,diis 9 -1037.5753922263 -2.28D-07 9.38D-07 1.16D-09 557.5
2.44D-06 8.92D-10
Total DFT energy = -1037.575392226305
One electron energy = -1969.279920217580
Coulomb energy = 727.561075094134
Exchange-Corr. energy = -74.220494446500
Nuclear repulsion energy = 278.363947343642
Numeric. integr. density = 57.000037039362
Total iterative time = 104.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019731D+02
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653838 7 Cl s 145 0.411795 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019731D+02
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653838 1 Cl s 1 0.411795 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050102D+01
MO Center= 8.1D-01, 8.3D-01, 6.3D-01, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.563006 6 C s 117 0.453608 6 C s
125 0.058542 6 C s 38 -0.049057 2 C s
39 -0.039514 2 C s
Vector 4 Occ=1.000000D+00 E=-1.050100D+01
MO Center= -1.3D+00, -1.7D-01, -2.1D-01, r^2= 7.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.563005 2 C s 39 0.453609 2 C s
47 0.057826 2 C s 116 0.049052 6 C s
117 0.039532 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044448D+01
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565117 3 C s 68 0.455086 3 C s
76 0.064980 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780276D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609566 7 Cl s 147 0.503588 7 Cl s
146 -0.328128 7 Cl s 145 -0.121810 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780250D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609567 1 Cl s 3 0.503588 1 Cl s
2 -0.328128 1 Cl s 1 -0.121810 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515141D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.019098 7 Cl py 153 0.645891 7 Cl pz
155 0.273606 7 Cl py 151 -0.245838 7 Cl px
156 0.173392 7 Cl pz 154 -0.066004 7 Cl px
158 0.044365 7 Cl py 159 0.027814 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.515121D+00
MO Center= -8.6D-01, -1.3D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.966947 1 Cl px 8 -0.634252 1 Cl py
9 -0.422979 1 Cl pz 10 0.259595 1 Cl px
11 -0.170274 1 Cl py 12 -0.113571 1 Cl pz
13 0.041931 1 Cl px 14 -0.027438 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.514361D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.036663 7 Cl pz 152 -0.577517 7 Cl py
151 0.328034 7 Cl px 156 0.278316 7 Cl pz
155 -0.155063 7 Cl py 154 0.088074 7 Cl px
159 0.045072 7 Cl pz 158 -0.025410 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.514332D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.135210 1 Cl pz 8 -0.422975 1 Cl py
12 0.304786 1 Cl pz 7 0.219535 1 Cl px
11 -0.113553 1 Cl py 10 0.058930 1 Cl px
15 0.049600 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.504951D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.161402 7 Cl px 152 0.379199 7 Cl py
154 0.311730 7 Cl px 153 -0.156260 7 Cl pz
155 0.101781 7 Cl py 157 0.049723 7 Cl px
156 -0.041941 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.504926D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.967282 1 Cl py 7 0.730340 1 Cl px
11 0.259626 1 Cl py 9 0.219164 1 Cl pz
10 0.196030 1 Cl px 12 0.058825 1 Cl pz
14 0.041412 1 Cl py 13 0.031269 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.137599D+00
MO Center= 1.9D-02, -2.0D-02, -7.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.396555 1 Cl s 149 0.398513 7 Cl s
4 -0.215584 1 Cl s 148 -0.216651 7 Cl s
43 0.190868 2 C s 121 0.191597 6 C s
72 0.142661 3 C s 150 0.119986 7 Cl s
6 0.119362 1 Cl s 3 -0.116097 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115259D+00
MO Center= 1.3D-01, -1.9D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468450 1 Cl s 149 -0.466786 7 Cl s
4 -0.254425 1 Cl s 148 0.253521 7 Cl s
43 0.161275 2 C s 121 -0.160453 6 C s
6 0.147656 1 Cl s 150 -0.147147 7 Cl s
3 -0.137122 1 Cl s 147 0.136633 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.004866D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.329794 3 C s 5 0.326608 1 Cl s
149 0.326488 7 Cl s 4 -0.175713 1 Cl s
148 -0.175648 7 Cl s 43 -0.169882 2 C s
121 -0.169877 6 C s 68 0.119608 3 C s
6 0.117872 1 Cl s 150 0.117828 7 Cl s
Vector 17 Occ=1.000000D+00 E=-9.125337D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313654 2 C s 121 -0.313695 6 C s
5 -0.249020 1 Cl s 149 0.249134 7 Cl s
4 0.134745 1 Cl s 148 -0.134805 7 Cl s
6 -0.111898 1 Cl s 150 0.111947 7 Cl s
39 -0.104165 2 C s 117 0.104177 6 C s
Vector 18 Occ=1.000000D+00 E=-8.248190D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.266538 3 C s 43 -0.211385 2 C s
121 -0.211240 6 C s 5 0.162876 1 Cl s
149 0.162893 7 Cl s 76 0.128463 3 C s
122 -0.100750 6 C px 18 -0.097250 1 Cl pz
183 -0.093841 8 H s 68 -0.093363 3 C s
Vector 19 Occ=1.000000D+00 E=-7.230302D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181091 2 C px 80 -0.178323 3 C s
193 -0.143968 9 H s 203 -0.144098 10 H s
16 0.128657 1 Cl px 40 0.123909 2 C px
124 -0.121743 6 C pz 123 -0.110822 6 C py
48 0.103787 2 C px 74 -0.100834 3 C py
Vector 20 Occ=1.000000D+00 E=-7.159355D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.156749 3 C pz 124 0.148345 6 C pz
45 -0.142470 2 C py 51 0.131558 2 C s
129 -0.131502 6 C s 183 0.125361 8 H s
213 -0.125209 11 H s 160 -0.118268 7 Cl px
18 -0.115888 1 Cl pz 161 0.109472 7 Cl py
Vector 21 Occ=1.000000D+00 E=-6.742801D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.226809 1 Cl pz 162 0.184319 7 Cl pz
161 -0.157670 7 Cl py 123 0.152274 6 C py
9 -0.142655 1 Cl pz 46 -0.129760 2 C pz
73 0.129227 3 C px 6 -0.116780 1 Cl s
150 0.117035 7 Cl s 153 -0.114392 7 Cl pz
Vector 22 Occ=1.000000D+00 E=-6.592520D-01
MO Center= 5.0D-02, -6.9D-02, -4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.237137 7 Cl py 18 0.230102 1 Cl pz
152 -0.147767 7 Cl py 9 -0.144630 1 Cl pz
160 -0.140486 7 Cl px 124 0.138866 6 C pz
46 -0.129177 2 C pz 45 0.125266 2 C py
183 -0.116383 8 H s 213 -0.116503 11 H s
Vector 23 Occ=1.000000D+00 E=-6.351507D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.210809 1 Cl px 44 0.175358 2 C px
122 0.164753 6 C px 73 -0.149283 3 C px
160 0.134211 7 Cl px 48 0.133032 2 C px
7 -0.128095 1 Cl px 161 0.125908 7 Cl py
40 0.115629 2 C px 193 -0.115623 9 H s
Vector 24 Occ=1.000000D+00 E=-6.145734D-01
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.248313 7 Cl pz 17 0.194861 1 Cl py
18 -0.191316 1 Cl pz 153 -0.151129 7 Cl pz
74 -0.141262 3 C py 80 -0.131897 3 C s
9 0.119446 1 Cl pz 8 -0.117651 1 Cl py
97 -0.118116 4 H s 107 -0.118174 5 H s
Vector 25 Occ=1.000000D+00 E=-5.841034D-01
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.204041 7 Cl py 75 -0.188378 3 C pz
18 -0.174587 1 Cl pz 97 0.174019 4 H s
107 -0.173845 5 H s 51 0.149702 2 C s
129 -0.149633 6 C s 74 0.144176 3 C py
79 -0.142170 3 C pz 71 -0.130097 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.557778D-01
MO Center= 1.2D-01, -1.6D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.342179 7 Cl pz 17 -0.262705 1 Cl py
16 0.249781 1 Cl px 153 -0.203656 7 Cl pz
165 0.197405 7 Cl pz 8 0.155608 1 Cl py
159 0.152989 7 Cl pz 19 0.148474 1 Cl px
7 -0.147339 1 Cl px 20 -0.146852 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.463846D-01
MO Center= 1.8D-01, -2.4D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.524541 3 C s 16 -0.378659 1 Cl px
160 0.279581 7 Cl px 7 0.225394 1 Cl px
19 -0.224415 1 Cl px 161 0.211231 7 Cl py
162 0.195983 7 Cl pz 13 -0.169396 1 Cl px
151 -0.166829 7 Cl px 163 0.166451 7 Cl px
Vector 28 Occ=1.000000D+00 E=-5.413422D-01
MO Center= 6.1D-02, -8.6D-02, -5.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.351175 1 Cl py 160 -0.258373 7 Cl px
162 0.235343 7 Cl pz 8 -0.207253 1 Cl py
20 0.204289 1 Cl py 14 0.155315 1 Cl py
151 0.153252 7 Cl px 163 -0.152330 7 Cl px
153 -0.138055 7 Cl pz 165 0.134846 7 Cl pz
Vector 29 Occ=1.000000D+00 E=-5.323462D-01
MO Center= 1.1D-01, -1.5D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.355199 7 Cl px 17 0.297134 1 Cl py
16 0.235371 1 Cl px 163 0.217067 7 Cl px
151 -0.211780 7 Cl px 20 0.179174 1 Cl py
8 -0.176554 1 Cl py 157 0.159366 7 Cl px
19 0.145972 1 Cl px 7 -0.140087 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.748544D-01
MO Center= 1.0D-02, -4.7D-02, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.680885 2 C s 129 1.656925 6 C s
80 -1.164586 3 C s 22 -1.151509 1 Cl s
166 -1.131113 7 Cl s 47 0.695467 2 C s
125 0.687177 6 C s 54 -0.493278 2 C pz
131 -0.467136 6 C py 21 -0.410194 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.707798D-01
MO Center= 4.4D-02, -2.7D-02, 4.6D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.162467 6 C s 51 1.125861 2 C s
166 1.025812 7 Cl s 22 -1.000640 1 Cl s
54 -0.475772 2 C pz 125 -0.438052 6 C s
47 0.423054 2 C s 131 0.388002 6 C py
21 -0.374311 1 Cl pz 25 -0.372795 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.462010D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.165524 3 C s 76 0.782011 3 C s
185 -0.674846 8 H s 215 -0.675181 11 H s
195 -0.509132 9 H s 205 -0.509020 10 H s
53 -0.449193 2 C py 131 0.426922 6 C py
99 -0.424577 4 H s 109 -0.423921 5 H s
Vector 33 Occ=0.000000D+00 E=-1.185329D-01
MO Center= -2.9D-01, 4.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.079839 3 C s 129 -1.791749 6 C s
51 -1.645107 2 C s 215 1.320332 11 H s
185 1.147615 8 H s 76 0.763336 3 C s
109 -0.737424 5 H s 195 -0.718012 9 H s
52 -0.624940 2 C px 205 -0.605757 10 H s
Vector 34 Occ=0.000000D+00 E=-1.184462D-01
MO Center= -3.2D-01, 3.8D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.137064 4 H s 109 -1.010919 5 H s
185 -0.987686 8 H s 51 0.908044 2 C s
215 0.741435 11 H s 83 0.705685 3 C pz
205 0.623936 10 H s 129 -0.562232 6 C s
195 -0.492927 9 H s 98 0.443407 4 H s
Vector 35 Occ=0.000000D+00 E=-1.067498D-01
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.493679 9 H s 205 -1.493079 10 H s
131 1.304698 6 C py 99 1.084282 4 H s
109 -1.086272 5 H s 81 -0.997646 3 C px
82 -0.993037 3 C py 52 0.941261 2 C px
54 -0.894029 2 C pz 51 -0.786139 2 C s
Vector 36 Occ=0.000000D+00 E=-8.935463D-02
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.879973 9 H s 205 1.882011 10 H s
51 1.490952 2 C s 99 -1.485027 4 H s
109 -1.485474 5 H s 129 1.483975 6 C s
52 1.312600 2 C px 82 1.157926 3 C py
131 -1.092824 6 C py 185 -0.895283 8 H s
Vector 37 Occ=0.000000D+00 E=-8.004730D-02
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.446577 3 C s 51 -11.283767 2 C s
129 -11.292075 6 C s 130 2.903138 6 C px
82 -2.787675 3 C py 53 -2.318363 2 C py
76 2.211082 3 C s 52 -2.124178 2 C px
81 2.034821 3 C px 83 -1.789489 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.543928D-02
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.126051 8 H s 215 -2.125029 11 H s
99 1.436123 4 H s 109 -1.434940 5 H s
54 -1.168321 2 C pz 195 -1.119658 9 H s
205 1.118216 10 H s 22 -1.103986 1 Cl s
166 1.096520 7 Cl s 132 -1.015159 6 C pz
Vector 39 Occ=0.000000D+00 E=-6.361823D-02
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.046756 2 C s 129 -5.035953 6 C s
130 2.900632 6 C px 53 2.416900 2 C py
83 2.106137 3 C pz 52 1.851613 2 C px
99 1.702686 4 H s 109 -1.701045 5 H s
81 1.458728 3 C px 22 -1.142781 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.345535D-02
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.115786 3 C s 22 -2.202878 1 Cl s
166 -2.206989 7 Cl s 82 -1.544315 3 C py
54 -1.391977 2 C pz 51 1.362280 2 C s
129 1.367609 6 C s 81 1.129184 3 C px
131 -1.125242 6 C py 25 -1.007539 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.130010D-02
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.205374 2 C s 129 -5.216188 6 C s
22 -2.619980 1 Cl s 166 2.612626 7 Cl s
52 2.357017 2 C px 131 2.233189 6 C py
81 -1.990686 3 C px 99 -1.995270 4 H s
109 1.997500 5 H s 185 -1.993196 8 H s
Vector 42 Occ=0.000000D+00 E=-3.690353D-02
MO Center= 5.7D-01, -7.8D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.696332 1 Cl s 166 1.703685 7 Cl s
25 1.521445 1 Cl pz 167 -1.219715 7 Cl px
52 -1.181344 2 C px 195 -1.127215 9 H s
205 -1.128061 10 H s 168 0.888147 7 Cl py
131 0.878179 6 C py 80 -0.850981 3 C s
Vector 43 Occ=0.000000D+00 E=-2.708099D-02
MO Center= 3.9D-01, -5.3D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.439372 2 C s 129 -10.347948 6 C s
81 5.082504 3 C px 53 3.823529 2 C py
130 3.201522 6 C px 83 2.989950 3 C pz
132 -2.072815 6 C pz 82 1.813604 3 C py
185 1.619662 8 H s 215 -1.615707 11 H s
Vector 44 Occ=0.000000D+00 E=-2.703348D-02
MO Center= 1.6D-02, -1.9D-02, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.811780 3 C s 129 -10.587361 6 C s
51 -10.526141 2 C s 130 3.755106 6 C px
82 -3.175600 3 C py 54 -2.353469 2 C pz
81 2.338959 3 C px 52 -2.320282 2 C px
53 -2.065131 2 C py 83 -2.036462 3 C pz
Vector 45 Occ=0.000000D+00 E=-1.748319D-02
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.190071 3 C s 22 1.922320 1 Cl s
166 1.929479 7 Cl s 195 -1.558004 9 H s
205 -1.559478 10 H s 131 1.480796 6 C py
76 -1.446877 3 C s 52 -1.101998 2 C px
54 0.981911 2 C pz 82 -0.980784 3 C py
Vector 46 Occ=0.000000D+00 E=-1.280341D-02
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.976124 2 C s 129 -2.977127 6 C s
131 2.250260 6 C py 52 2.149842 2 C px
22 -1.322316 1 Cl s 166 1.321791 7 Cl s
23 -1.132521 1 Cl px 169 -1.012996 7 Cl pz
54 -0.983404 2 C pz 99 -0.891559 4 H s
Vector 47 Occ=0.000000D+00 E=-1.221353D-02
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.927936 3 C s 51 -5.608792 2 C s
129 -5.557896 6 C s 109 -2.193762 5 H s
99 -2.172113 4 H s 195 1.453644 9 H s
205 1.459789 10 H s 82 -1.262724 3 C py
76 -0.947268 3 C s 81 0.917328 3 C px
Vector 48 Occ=0.000000D+00 E=-9.179471D-03
MO Center= -5.0D-02, 7.0D-02, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.349194 6 C s 51 4.289652 2 C s
22 -2.379479 1 Cl s 166 2.375008 7 Cl s
53 2.258522 2 C py 132 -2.084354 6 C pz
99 -1.873389 4 H s 109 1.854349 5 H s
54 -1.487429 2 C pz 131 1.326921 6 C py
Vector 49 Occ=0.000000D+00 E= 4.406071D-03
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.234682 2 C s 129 9.230385 6 C s
80 -5.999409 3 C s 82 3.301913 3 C py
81 -2.406926 3 C px 132 -2.278502 6 C pz
83 2.123233 3 C pz 52 1.873757 2 C px
195 -1.849787 9 H s 205 -1.840247 10 H s
Vector 50 Occ=0.000000D+00 E= 6.153985D-03
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.859584 2 C s 129 -15.883572 6 C s
83 4.390182 3 C pz 81 4.264924 3 C px
22 -3.881905 1 Cl s 166 3.883654 7 Cl s
185 -2.945658 8 H s 215 2.960113 11 H s
99 2.606953 4 H s 109 -2.616643 5 H s
Vector 51 Occ=0.000000D+00 E= 1.351067D-02
MO Center= -7.8D-01, 1.1D+00, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.333612 6 C s 51 15.246095 2 C s
52 8.113178 2 C px 205 -7.776660 10 H s
195 7.716709 9 H s 131 5.906734 6 C py
22 -5.203564 1 Cl s 166 5.166528 7 Cl s
130 4.347417 6 C px 215 4.326492 11 H s
Vector 52 Occ=0.000000D+00 E= 1.401235D-02
MO Center= -4.6D-01, 5.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.357683 3 C s 185 4.329939 8 H s
215 4.218116 11 H s 51 -3.947204 2 C s
129 -3.561707 6 C s 109 -3.120916 5 H s
132 3.113223 6 C pz 99 -3.068821 4 H s
52 -2.543613 2 C px 195 -2.429839 9 H s
Vector 53 Occ=0.000000D+00 E= 2.249424D-02
MO Center= -9.8D-01, 1.3D+00, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.376514 2 C s 129 -13.392257 6 C s
81 6.664937 3 C px 99 -4.787587 4 H s
109 4.792324 5 H s 82 4.367566 3 C py
53 4.010284 2 C py 185 3.303031 8 H s
215 -3.293097 11 H s 132 -3.235689 6 C pz
Vector 54 Occ=0.000000D+00 E= 2.509912D-02
MO Center= 3.2D-01, -4.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.474892 2 C s 129 7.448573 6 C s
185 -4.440097 8 H s 215 -4.448337 11 H s
76 3.131945 3 C s 80 2.596189 3 C s
130 2.470243 6 C px 47 -2.178220 2 C s
125 -2.177587 6 C s 168 -2.176231 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.221042D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.797014 3 C pz 99 6.099314 4 H s
109 -6.101075 5 H s 185 6.005334 8 H s
215 -6.014605 11 H s 132 -5.881925 6 C pz
53 4.863318 2 C py 82 -3.773895 3 C py
81 3.449609 3 C px 52 -3.235412 2 C px
Vector 56 Occ=0.000000D+00 E= 4.001117D-02
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.385188 1 Cl s 166 -4.395480 7 Cl s
130 3.955824 6 C px 81 3.450444 3 C px
54 2.692381 2 C pz 53 2.521600 2 C py
185 2.320935 8 H s 215 -2.318975 11 H s
99 1.861137 4 H s 109 -1.862138 5 H s
Vector 57 Occ=0.000000D+00 E= 4.331715D-02
MO Center= -6.9D-01, 9.4D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.624212 3 C s 51 -18.762147 2 C s
129 -18.749135 6 C s 195 5.859379 9 H s
205 5.859698 10 H s 53 -4.938683 2 C py
99 -4.600905 4 H s 109 -4.596991 5 H s
22 4.418196 1 Cl s 166 4.413609 7 Cl s
Vector 58 Occ=0.000000D+00 E= 4.959912D-02
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.184651 1 Cl s 166 -9.181216 7 Cl s
54 8.078133 2 C pz 82 6.873981 3 C py
131 -6.570115 6 C py 83 -5.127617 3 C pz
81 4.889690 3 C px 185 -4.007450 8 H s
215 4.013439 11 H s 132 3.955089 6 C pz
Vector 59 Occ=0.000000D+00 E= 7.918304D-02
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.294239 3 C s 22 -13.905986 1 Cl s
166 -13.902846 7 Cl s 54 -6.843733 2 C pz
131 -6.021893 6 C py 82 -4.933913 3 C py
130 4.704593 6 C px 129 -4.357733 6 C s
51 -4.290090 2 C s 25 -4.135085 1 Cl pz
Vector 60 Occ=0.000000D+00 E= 8.218284D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.312623 3 C s 51 -26.771492 2 C s
129 -26.900359 6 C s 130 9.536110 6 C px
82 -7.518120 3 C py 52 -6.590292 2 C px
53 -6.136113 2 C py 81 5.531043 3 C px
83 -4.843868 3 C pz 22 4.167660 1 Cl s
Vector 61 Occ=0.000000D+00 E= 9.241949D-02
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.443829 2 C s 129 -32.400797 6 C s
81 13.623872 3 C px 130 10.358811 6 C px
82 7.703517 3 C py 53 7.615086 2 C py
52 6.105078 2 C px 166 4.635553 7 Cl s
22 -4.600242 1 Cl s 54 3.991578 2 C pz
Vector 62 Occ=0.000000D+00 E= 9.607609D-02
MO Center= 5.6D-02, -7.7D-02, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.675662 2 C px 132 5.556431 6 C pz
185 -4.682860 8 H s 215 4.672812 11 H s
166 -4.617207 7 Cl s 22 4.570751 1 Cl s
195 4.374623 9 H s 205 -4.383537 10 H s
51 4.242307 2 C s 129 -4.126899 6 C s
Vector 63 Occ=0.000000D+00 E= 1.036149D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 36.724940 2 C s 129 36.719741 6 C s
80 -35.230813 3 C s 22 -13.325933 1 Cl s
166 -13.331910 7 Cl s 76 -7.875916 3 C s
215 -3.831318 11 H s 185 -3.808536 8 H s
47 3.779328 2 C s 125 3.791463 6 C s
Vector 64 Occ=0.000000D+00 E= 1.492133D-01
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.556987 2 C s 129 -53.525740 6 C s
22 -18.802679 1 Cl s 166 18.824720 7 Cl s
81 9.547615 3 C px 131 7.683059 6 C py
52 7.411328 2 C px 130 5.516677 6 C px
53 5.076571 2 C py 25 -4.553644 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.622205D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.900755 3 C s 22 -10.311495 1 Cl s
166 -10.261321 7 Cl s 98 -4.579006 4 H s
108 -4.576421 5 H s 54 -4.472007 2 C pz
82 -4.323728 3 C py 129 -3.890380 6 C s
47 -3.750777 2 C s 51 -3.732525 2 C s
Vector 66 Occ=0.000000D+00 E= 1.949983D-01
MO Center= -1.1D-02, 1.5D-02, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.249716 3 C s 76 -9.611456 3 C s
51 -7.262735 2 C s 129 -7.272780 6 C s
72 3.004566 3 C s 82 -2.979592 3 C py
81 2.173380 3 C px 83 -1.914507 3 C pz
95 1.623371 3 C dzz 93 1.606955 3 C dyy
Vector 67 Occ=0.000000D+00 E= 1.994418D-01
MO Center= 3.4D-02, -4.6D-02, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.453384 3 C s 22 -4.610568 1 Cl s
166 -4.617152 7 Cl s 54 -2.093350 2 C pz
82 -2.092163 3 C py 131 -1.639804 6 C py
125 -1.582267 6 C s 47 -1.568177 2 C s
76 -1.540604 3 C s 81 1.529850 3 C px
Vector 68 Occ=0.000000D+00 E= 2.205993D-01
MO Center= 1.0D-02, -1.4D-02, -6.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.367503 2 C s 125 -5.353671 6 C s
52 -4.231975 2 C px 131 -3.485332 6 C py
129 2.661918 6 C s 51 -2.604920 2 C s
195 -2.406430 9 H s 205 2.399940 10 H s
6 -2.279183 1 Cl s 150 2.285366 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.289142D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.267044 2 C px 132 3.434086 6 C pz
195 2.916981 9 H s 205 -2.922859 10 H s
130 2.389409 6 C px 6 -2.143675 1 Cl s
150 2.133463 7 Cl s 131 2.089247 6 C py
22 1.931740 1 Cl s 166 -1.815144 7 Cl s
Vector 70 Occ=0.000000D+00 E= 2.305143D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.864317 2 C s 129 15.860993 6 C s
22 -10.692321 1 Cl s 166 -10.717997 7 Cl s
80 7.535839 3 C s 184 -3.768305 8 H s
214 -3.761056 11 H s 25 -3.521306 1 Cl pz
98 -3.486424 4 H s 108 -3.469814 5 H s
Vector 71 Occ=0.000000D+00 E= 2.353649D-01
MO Center= -2.7D-02, 2.1D-02, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.491935 3 C s 51 -5.758696 2 C s
129 -5.573362 6 C s 125 -5.092991 6 C s
47 -5.035977 2 C s 76 4.858982 3 C s
52 4.530984 2 C px 131 -3.553034 6 C py
195 3.528828 9 H s 205 3.428145 10 H s
Vector 72 Occ=0.000000D+00 E= 2.358210D-01
MO Center= -1.2D-01, 1.8D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.064525 3 C pz 82 -4.992191 3 C py
99 4.080974 4 H s 109 -4.038920 5 H s
129 3.987914 6 C s 51 -3.673835 2 C s
131 3.186379 6 C py 54 -2.585388 2 C pz
98 2.362206 4 H s 108 -2.323165 5 H s
Vector 73 Occ=0.000000D+00 E= 2.511992D-01
MO Center= -7.1D-02, 9.7D-02, 6.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.360318 6 C pz 185 -4.410262 8 H s
215 4.407203 11 H s 83 -4.347658 3 C pz
53 -4.153075 2 C py 52 3.944267 2 C px
125 -3.800793 6 C s 47 3.780488 2 C s
51 3.757944 2 C s 129 -3.727037 6 C s
Vector 74 Occ=0.000000D+00 E= 2.628873D-01
MO Center= 5.9D-02, -8.0D-02, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.690703 3 C s 51 -15.966134 2 C s
129 -15.957807 6 C s 76 -6.920123 3 C s
47 5.505989 2 C s 125 5.498105 6 C s
130 3.816827 6 C px 82 -2.755032 3 C py
53 -2.584621 2 C py 52 -2.451010 2 C px
Vector 75 Occ=0.000000D+00 E= 2.742319D-01
MO Center= 6.6D-02, -9.0D-02, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.745226 2 C s 129 -8.758291 6 C s
83 -5.598249 3 C pz 99 -5.016414 4 H s
109 5.019827 5 H s 82 4.610285 3 C py
52 3.034008 2 C px 185 -2.829127 8 H s
215 2.827930 11 H s 22 -2.542897 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.811966D-01
MO Center= 3.4D-02, -4.6D-02, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.534291 3 C s 129 -5.604814 6 C s
51 -5.534602 2 C s 76 -4.231648 3 C s
47 2.376894 2 C s 125 2.368495 6 C s
82 -1.960462 3 C py 6 -1.697995 1 Cl s
150 -1.694889 7 Cl s 72 1.525253 3 C s
Vector 77 Occ=0.000000D+00 E= 2.949789D-01
MO Center= 2.1D-02, -2.8D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.160442 2 C s 129 -20.202373 6 C s
81 5.337789 3 C px 82 4.158430 3 C py
22 -4.020458 1 Cl s 166 4.025157 7 Cl s
52 3.683100 2 C px 130 3.555947 6 C px
184 -2.511580 8 H s 214 2.514280 11 H s
Vector 78 Occ=0.000000D+00 E= 3.036537D-01
MO Center= 2.0D-02, -2.9D-02, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.948712 3 C s 51 -10.792008 2 C s
129 -10.724703 6 C s 47 -5.130214 2 C s
125 -5.132602 6 C s 130 2.562616 6 C px
82 -2.154331 3 C py 53 -2.020102 2 C py
76 -1.781500 3 C s 43 1.688206 2 C s
Vector 79 Occ=0.000000D+00 E= 3.175565D-01
MO Center= -7.8D-02, 1.0D-01, 6.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.306906 2 C px 51 3.101954 2 C s
129 -3.099056 6 C s 195 2.699491 9 H s
205 -2.712191 10 H s 132 2.326288 6 C pz
185 -2.313506 8 H s 215 2.317572 11 H s
131 1.986499 6 C py 130 1.565892 6 C px
Vector 80 Occ=0.000000D+00 E= 3.300698D-01
MO Center= -5.1D-02, 7.2D-02, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.448904 1 Cl s 166 8.474894 7 Cl s
80 -6.600404 3 C s 52 -4.769123 2 C px
131 4.648178 6 C py 129 -4.382401 6 C s
51 -4.324587 2 C s 195 -3.245699 9 H s
205 -3.221837 10 H s 184 2.734675 8 H s
Vector 81 Occ=0.000000D+00 E= 3.335442D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.243942 2 C s 129 -7.177993 6 C s
81 3.056829 3 C px 82 3.052942 3 C py
99 -2.147503 4 H s 109 2.146258 5 H s
131 -1.916480 6 C py 205 1.875597 10 H s
195 -1.844570 9 H s 22 -1.797787 1 Cl s
Vector 82 Occ=0.000000D+00 E= 3.419371D-01
MO Center= -4.5D-02, 6.3D-02, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.900871 1 Cl s 166 -5.924697 7 Cl s
47 -5.497688 2 C s 125 5.480374 6 C s
81 3.575910 3 C px 82 3.410928 3 C py
131 -3.020256 6 C py 185 2.571075 8 H s
215 -2.577507 11 H s 54 2.516056 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.476379D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.877071 3 C s 51 -13.234288 2 C s
129 -13.216299 6 C s 22 5.686625 1 Cl s
166 5.662168 7 Cl s 125 2.912342 6 C s
47 2.893747 2 C s 52 -2.768709 2 C px
130 2.508698 6 C px 131 1.798224 6 C py
Vector 84 Occ=0.000000D+00 E= 3.809402D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.558991 3 C s 51 -6.822227 2 C s
129 -6.825596 6 C s 22 -5.087492 1 Cl s
166 -5.084131 7 Cl s 76 2.895823 3 C s
54 -2.876493 2 C pz 82 -2.715040 3 C py
195 2.700070 9 H s 205 2.702680 10 H s
Vector 85 Occ=0.000000D+00 E= 3.885999D-01
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.709868 2 C s 125 -6.645657 6 C s
194 -4.471902 9 H s 204 4.466557 10 H s
51 3.684212 2 C s 129 -3.597501 6 C s
132 -2.704909 6 C pz 52 -2.427179 2 C px
6 -2.070565 1 Cl s 150 2.070145 7 Cl s
Vector 86 Occ=0.000000D+00 E= 3.921152D-01
MO Center= -1.4D-02, 2.8D-02, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.249735 3 C s 125 -7.515381 6 C s
47 -7.459836 2 C s 129 -6.772836 6 C s
51 -6.737289 2 C s 22 3.880585 1 Cl s
166 3.892527 7 Cl s 130 3.093037 6 C px
53 -2.547885 2 C py 185 -2.507232 8 H s
Vector 87 Occ=0.000000D+00 E= 4.034158D-01
MO Center= -9.8D-01, 1.3D+00, 8.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.202687 3 C s 76 4.100528 3 C s
129 -3.235395 6 C s 51 -3.216193 2 C s
47 2.845075 2 C s 125 2.816320 6 C s
78 2.644847 3 C py 99 2.463513 4 H s
109 2.470062 5 H s 82 -2.145335 3 C py
Vector 88 Occ=0.000000D+00 E= 4.064806D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.930633 1 Cl s 125 4.937478 6 C s
47 -4.905159 2 C s 166 -4.928184 7 Cl s
131 -4.208948 6 C py 52 -3.095564 2 C px
214 -2.874290 11 H s 54 2.855815 2 C pz
184 2.867092 8 H s 51 -2.456636 2 C s
Vector 89 Occ=0.000000D+00 E= 4.197434D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.852666 2 C s 129 -4.826577 6 C s
6 -4.382225 1 Cl s 150 4.376095 7 Cl s
98 3.296558 4 H s 108 -3.302654 5 H s
82 -3.003870 3 C py 52 2.718632 2 C px
185 -2.672935 8 H s 215 2.667410 11 H s
Vector 90 Occ=0.000000D+00 E= 4.262077D-01
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.289327 1 Cl s 166 8.309144 7 Cl s
47 6.715654 2 C s 125 6.718495 6 C s
6 -4.702620 1 Cl s 150 -4.708454 7 Cl s
194 -3.630424 9 H s 204 -3.638077 10 H s
131 2.894146 6 C py 76 -2.505324 3 C s
Vector 91 Occ=0.000000D+00 E= 4.377433D-01
MO Center= -2.3D-02, 3.5D-02, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.789048 3 C s 51 -22.068115 2 C s
129 -22.119104 6 C s 76 7.345349 3 C s
47 -6.245261 2 C s 125 -6.267479 6 C s
166 4.141901 7 Cl s 22 4.115259 1 Cl s
6 3.643097 1 Cl s 150 3.644046 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.663414D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.789956 2 C s 125 -5.768586 6 C s
22 -5.717638 1 Cl s 166 5.702280 7 Cl s
6 5.239645 1 Cl s 150 -5.243371 7 Cl s
77 4.799544 3 C px 83 -4.034568 3 C pz
130 -3.944177 6 C px 126 3.430334 6 C px
Vector 93 Occ=0.000000D+00 E= 4.730488D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.999924 2 C s 129 -31.958438 6 C s
47 11.418248 2 C s 125 -11.389178 6 C s
22 -8.759756 1 Cl s 166 8.769067 7 Cl s
184 -6.321573 8 H s 214 6.327346 11 H s
81 5.589323 3 C px 82 5.538920 3 C py
Vector 94 Occ=0.000000D+00 E= 4.770341D-01
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.444768 3 C s 76 19.589504 3 C s
129 -7.649590 6 C s 51 -7.583044 2 C s
98 -6.480479 4 H s 108 -6.460418 5 H s
125 -6.105743 6 C s 47 -6.066458 2 C s
72 -4.072398 3 C s 22 -3.945790 1 Cl s
Vector 95 Occ=0.000000D+00 E= 5.110588D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.952018 2 C s 129 -12.946546 6 C s
22 11.960638 1 Cl s 166 11.966298 7 Cl s
80 -7.436837 3 C s 131 3.865795 6 C py
54 3.737897 2 C pz 184 3.483474 8 H s
214 3.482742 11 H s 6 -3.013448 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.227949D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.761165 2 C s 129 -16.723002 6 C s
47 -10.438812 2 C s 125 10.426730 6 C s
81 5.001759 3 C px 77 -4.721782 3 C px
130 3.885412 6 C px 78 -3.176282 3 C py
52 3.044393 2 C px 49 -2.987298 2 C py
Vector 97 Occ=0.000000D+00 E= 5.468623D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.245092 2 C s 129 -13.283658 6 C s
22 -6.927332 1 Cl s 166 6.948734 7 Cl s
83 3.449450 3 C pz 132 -3.211026 6 C pz
6 3.086835 1 Cl s 150 -3.066002 7 Cl s
54 -2.866414 2 C pz 81 2.442773 3 C px
Vector 98 Occ=0.000000D+00 E= 5.477581D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.238052 3 C s 80 4.581640 3 C s
125 -2.465535 6 C s 47 -2.446148 2 C s
126 2.390267 6 C px 98 -2.131881 4 H s
108 -2.126761 5 H s 150 -1.764594 7 Cl s
6 -1.710910 1 Cl s 50 -1.680661 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.785398D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.223653 3 C s 51 -17.757767 2 C s
129 -17.776876 6 C s 76 -15.270320 3 C s
47 5.349055 2 C s 125 5.358975 6 C s
130 3.669665 6 C px 72 3.580505 3 C s
82 -3.410413 3 C py 53 -2.826178 2 C py
Vector 100 Occ=0.000000D+00 E= 5.983209D-01
MO Center= -3.4D-02, 4.6D-02, 2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.000385 2 C s 129 -9.993378 6 C s
47 -4.373114 2 C s 125 4.380789 6 C s
22 -2.792877 1 Cl s 166 2.792023 7 Cl s
52 2.633837 2 C px 79 -2.386229 3 C pz
131 2.041182 6 C py 81 1.960099 3 C px
Vector 101 Occ=0.000000D+00 E= 6.152075D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.736797 2 C s 129 -9.753101 6 C s
22 -2.906549 1 Cl s 166 2.912645 7 Cl s
47 -2.402369 2 C s 125 2.397678 6 C s
48 -2.004723 2 C px 81 1.927372 3 C px
52 1.609167 2 C px 194 -1.501634 9 H s
Vector 102 Occ=0.000000D+00 E= 6.406365D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.783340 3 C s 47 -8.160985 2 C s
125 -8.157097 6 C s 51 6.577843 2 C s
129 6.571897 6 C s 80 -6.464009 3 C s
6 3.362154 1 Cl s 150 3.369292 7 Cl s
72 -2.962411 3 C s 22 -2.736462 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.666592D-01
MO Center= 4.2D-02, -6.1D-02, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.946717 2 C s 129 -11.925325 6 C s
47 -8.668808 2 C s 125 8.656294 6 C s
6 6.243031 1 Cl s 150 -6.221257 7 Cl s
22 -4.302049 1 Cl s 166 4.287663 7 Cl s
81 2.464001 3 C px 5 -2.268546 1 Cl s
Vector 104 Occ=0.000000D+00 E= 6.973725D-01
MO Center= 1.1D-01, -1.4D-01, -9.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.271808 3 C s 6 -7.281239 1 Cl s
150 -7.293158 7 Cl s 72 -4.049643 3 C s
80 -3.279422 3 C s 22 3.241285 1 Cl s
166 3.249658 7 Cl s 129 -3.187436 6 C s
51 -3.164889 2 C s 5 2.800308 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.855721D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.955541 2 C s 125 -5.965722 6 C s
6 -4.920645 1 Cl s 150 4.929389 7 Cl s
83 -3.039861 3 C pz 22 2.116288 1 Cl s
49 2.124795 2 C py 166 -2.120271 7 Cl s
82 2.022988 3 C py 126 1.995964 6 C px
Vector 106 Occ=0.000000D+00 E= 8.013019D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -8.453023 3 C s 47 7.724407 2 C s
125 7.729355 6 C s 80 2.849202 3 C s
51 -2.525491 2 C s 129 -2.535327 6 C s
78 2.476652 3 C py 6 -2.374967 1 Cl s
150 -2.373000 7 Cl s 126 -1.871444 6 C px
Vector 107 Occ=0.000000D+00 E= 8.398099D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.758407 3 C s 47 -4.606569 2 C s
125 -4.567928 6 C s 129 3.801655 6 C s
51 3.778544 2 C s 80 -3.654450 3 C s
6 2.642091 1 Cl s 78 -2.652585 3 C py
150 2.620354 7 Cl s 48 -2.515069 2 C px
Vector 108 Occ=0.000000D+00 E= 8.499700D-01
MO Center= -4.5D-01, 6.1D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.067833 6 C s 47 5.030396 2 C s
51 4.491879 2 C s 129 -4.468774 6 C s
150 3.139575 7 Cl s 6 -3.121941 1 Cl s
52 2.038868 2 C px 184 -1.663525 8 H s
214 1.660208 11 H s 132 1.648677 6 C pz
Vector 109 Occ=0.000000D+00 E= 8.906330D-01
MO Center= -5.1D-01, 4.4D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.067915 2 C px 127 3.074275 6 C py
47 2.980714 2 C s 51 2.798574 2 C s
77 -2.522659 3 C px 129 -2.521522 6 C s
125 -2.336603 6 C s 78 -2.309623 3 C py
193 2.201805 9 H s 203 -2.050422 10 H s
Vector 110 Occ=0.000000D+00 E= 8.909716D-01
MO Center= -2.6D-01, 6.2D-01, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.078088 3 C s 125 -2.660048 6 C s
49 2.217981 2 C py 128 2.151883 6 C pz
76 2.116592 3 C s 47 -1.909083 2 C s
72 -1.715865 3 C s 126 -1.435018 6 C px
213 1.433044 11 H s 129 -1.390654 6 C s
Vector 111 Occ=0.000000D+00 E= 9.277002D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.927056 2 C s 125 3.938415 6 C s
6 -3.351931 1 Cl s 150 -3.365726 7 Cl s
80 3.174938 3 C s 51 -2.582779 2 C s
129 -2.585627 6 C s 128 2.238309 6 C pz
76 -1.905832 3 C s 50 -1.645853 2 C pz
Vector 112 Occ=0.000000D+00 E= 9.527694D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.935863 6 C py 47 2.913682 2 C s
125 -2.902803 6 C s 77 -2.705111 3 C px
6 -2.494077 1 Cl s 150 2.476347 7 Cl s
129 -2.220411 6 C s 51 2.200704 2 C s
48 2.118349 2 C px 82 2.108343 3 C py
Vector 113 Occ=0.000000D+00 E= 9.751613D-01
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.578199 2 C s 129 -6.587144 6 C s
79 -5.516438 3 C pz 128 4.545160 6 C pz
78 3.515946 3 C py 49 -3.017017 2 C py
50 2.916811 2 C pz 98 -2.231944 4 H s
108 2.229166 5 H s 22 -2.145153 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.929678D-01
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.711072 3 C s 51 5.550739 2 C s
129 5.530384 6 C s 47 2.436564 2 C s
125 2.431330 6 C s 76 -1.985465 3 C s
22 -1.843160 1 Cl s 166 -1.841477 7 Cl s
184 -1.605002 8 H s 214 -1.598854 11 H s
Vector 115 Occ=0.000000D+00 E= 1.000780D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.822993 3 C pz 127 1.720101 6 C py
48 1.470645 2 C px 78 -1.302540 3 C py
141 1.219709 6 C dxz 97 1.086172 4 H s
107 -1.087925 5 H s 213 1.080425 11 H s
183 -1.073640 8 H s 81 -1.065747 3 C px
Vector 116 Occ=0.000000D+00 E= 1.014573D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.221667 2 C s 125 6.210118 6 C s
6 -3.704950 1 Cl s 150 -3.706107 7 Cl s
76 -3.534098 3 C s 127 -2.234333 6 C py
80 2.218518 3 C s 43 -2.201185 2 C s
121 -2.194043 6 C s 144 -1.937787 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.079456D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.556198 6 C s 47 6.514795 2 C s
76 -5.065566 3 C s 126 -3.679494 6 C px
50 2.989844 2 C pz 49 2.059316 2 C py
80 -2.021886 3 C s 72 -1.998788 3 C s
22 1.846031 1 Cl s 166 1.833302 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.087838D+00
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.412259 2 C s 125 -5.370671 6 C s
77 2.905834 3 C px 51 2.635994 2 C s
129 -2.644489 6 C s 65 2.191273 2 C dyz
126 2.069951 6 C px 48 1.835083 2 C px
78 1.766558 3 C py 184 -1.538914 8 H s
Vector 119 Occ=0.000000D+00 E= 1.092817D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.693452 2 C s 125 -8.702095 6 C s
51 -3.844790 2 C s 129 3.841829 6 C s
43 -3.345664 2 C s 121 3.347237 6 C s
48 3.137341 2 C px 126 2.764668 6 C px
64 -2.489075 2 C dyy 81 -2.427247 3 C px
Vector 120 Occ=0.000000D+00 E= 1.114180D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.261024 3 C s 78 -3.034908 3 C py
77 2.210597 3 C px 79 -1.957111 3 C pz
63 -1.818700 2 C dxz 6 -1.808508 1 Cl s
150 -1.809557 7 Cl s 51 1.668782 2 C s
129 1.659801 6 C s 80 1.618866 3 C s
Vector 121 Occ=0.000000D+00 E= 1.118427D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.417645 3 C s 22 3.286242 1 Cl s
166 3.289695 7 Cl s 51 -2.998899 2 C s
129 -2.988585 6 C s 126 -2.720346 6 C px
95 -2.654073 3 C dzz 93 -2.126456 3 C dyy
90 -2.077140 3 C dxx 50 1.986953 2 C pz
Vector 122 Occ=0.000000D+00 E= 1.146958D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.189906 2 C s 129 -8.180320 6 C s
6 -3.605414 1 Cl s 150 3.611263 7 Cl s
126 -2.872700 6 C px 50 -2.720851 2 C pz
83 1.945520 3 C pz 79 -1.831517 3 C pz
49 -1.803680 2 C py 130 1.629051 6 C px
Vector 123 Occ=0.000000D+00 E= 1.209980D+00
MO Center= -5.7D-01, 7.6D-01, 4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.364482 2 C s 129 -3.251730 6 C s
126 3.054915 6 C px 48 2.960459 2 C px
125 -2.953578 6 C s 47 2.808597 2 C s
203 -1.789090 10 H s 193 1.722138 9 H s
49 1.495347 2 C py 90 1.405519 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.213200D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.871587 3 C s 47 5.663244 2 C s
125 5.580772 6 C s 129 -4.950988 6 C s
51 -4.850385 2 C s 61 -3.720595 2 C dxx
43 -3.521681 2 C s 121 -3.503792 6 C s
139 -3.291584 6 C dxx 94 2.936854 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.219384D+00
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.721760 3 C px 79 2.205996 3 C pz
139 -2.158214 6 C dxx 51 1.987322 2 C s
129 -1.983373 6 C s 43 1.959031 2 C s
121 -1.959370 6 C s 144 -1.932343 6 C dzz
64 1.837606 2 C dyy 63 1.552177 2 C dxz
Vector 126 Occ=0.000000D+00 E= 1.269035D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.561293 3 C s 47 -2.427321 2 C s
125 -2.438663 6 C s 98 -2.401141 4 H s
108 -2.394183 5 H s 76 2.239093 3 C s
72 2.209092 3 C s 126 2.111960 6 C px
90 2.036729 3 C dxx 140 2.014586 6 C dxy
Vector 127 Occ=0.000000D+00 E= 1.276512D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.297084 2 C s 129 5.311441 6 C s
184 -2.997534 8 H s 214 -3.000144 11 H s
22 -2.490141 1 Cl s 166 -2.494756 7 Cl s
183 -2.255490 8 H s 213 -2.257414 11 H s
49 -1.891118 2 C py 190 -1.832416 8 H py
Vector 128 Occ=0.000000D+00 E= 1.284874D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.381881 2 C s 125 -4.383562 6 C s
98 -2.919238 4 H s 108 2.921861 5 H s
43 -2.361850 2 C s 121 2.358146 6 C s
82 2.210055 3 C py 6 -2.031728 1 Cl s
150 2.028944 7 Cl s 79 -1.983485 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.307895D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.860782 3 C s 129 -13.520417 6 C s
51 -12.973249 2 C s 76 -5.314631 3 C s
72 3.897201 3 C s 121 -3.170921 6 C s
43 -3.046715 2 C s 93 2.642658 3 C dyy
90 2.538342 3 C dxx 95 2.446462 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.309454D+00
MO Center= -3.4D-01, 4.7D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.332014 2 C s 129 -11.725245 6 C s
47 -7.602841 2 C s 125 7.536777 6 C s
49 -3.533573 2 C py 52 3.515434 2 C px
183 -3.256320 8 H s 213 3.199073 11 H s
77 -3.123387 3 C px 130 2.929332 6 C px
Vector 131 Occ=0.000000D+00 E= 1.368573D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.046574 2 C s 51 10.074329 2 C s
129 -9.943727 6 C s 125 -9.494488 6 C s
166 3.797256 7 Cl s 22 -3.764834 1 Cl s
107 -2.604888 5 H s 184 -2.551227 8 H s
214 2.536971 11 H s 97 2.517538 4 H s
Vector 132 Occ=0.000000D+00 E= 1.369847D+00
MO Center= -5.2D-01, 7.7D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.945746 3 C s 125 -12.145915 6 C s
47 -11.689471 2 C s 72 -7.161571 3 C s
80 7.015594 3 C s 95 -5.742731 3 C dzz
93 -5.387827 3 C dyy 90 -5.129415 3 C dxx
121 3.582690 6 C s 43 3.540365 2 C s
Vector 133 Occ=0.000000D+00 E= 1.413772D+00
MO Center= -5.9D-01, 8.0D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.141137 3 C s 93 -3.119266 3 C dyy
90 -2.525735 3 C dxx 72 -2.508163 3 C s
80 2.441599 3 C s 92 2.205320 3 C dxz
141 2.189717 6 C dxz 94 -2.128947 3 C dyz
98 -2.123137 4 H s 108 -2.084738 5 H s
Vector 134 Occ=0.000000D+00 E= 1.417023D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.477749 2 C s 129 -13.515784 6 C s
97 -3.328929 4 H s 107 3.331281 5 H s
166 3.149673 7 Cl s 22 -3.121391 1 Cl s
81 2.729080 3 C px 214 2.663041 11 H s
184 -2.639114 8 H s 79 -2.464818 3 C pz
Vector 135 Occ=0.000000D+00 E= 1.466756D+00
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.654922 2 C s 125 -7.628399 6 C s
61 -3.897381 2 C dxx 43 -3.176234 2 C s
51 -3.171225 2 C s 121 3.174698 6 C s
129 3.164508 6 C s 193 3.078683 9 H s
203 -3.083238 10 H s 6 3.047129 1 Cl s
Vector 136 Occ=0.000000D+00 E= 1.467666D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.397959 3 C s 76 -6.668612 3 C s
51 -6.326613 2 C s 129 -6.312368 6 C s
95 3.053254 3 C dzz 72 2.945706 3 C s
91 -2.914556 3 C dxy 64 -2.886417 2 C dyy
141 2.855613 6 C dxz 183 2.789514 8 H s
Vector 137 Occ=0.000000D+00 E= 1.508521D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.315681 3 C s 76 -9.641297 3 C s
47 6.490248 2 C s 125 6.514765 6 C s
72 6.126050 3 C s 93 3.982039 3 C dyy
78 3.664751 3 C py 95 3.594652 3 C dzz
97 -3.586656 4 H s 107 -3.595645 5 H s
Vector 138 Occ=0.000000D+00 E= 1.614949D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.130757 1 Cl s 150 12.120804 7 Cl s
22 -7.381021 1 Cl s 166 -7.378688 7 Cl s
51 4.661300 2 C s 129 4.654031 6 C s
37 -3.752663 1 Cl dzz 179 -3.724375 7 Cl dyy
181 -3.704484 7 Cl dzz 32 -3.653235 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.652480D+00
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.744190 1 Cl s 150 -11.760213 7 Cl s
22 -5.914071 1 Cl s 166 5.924322 7 Cl s
51 5.734895 2 C s 129 -5.746525 6 C s
47 -4.337694 2 C s 125 4.344454 6 C s
37 -3.590445 1 Cl dzz 179 3.566889 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.109264D+00
MO Center= 2.6D-01, -3.4D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.268712 3 C s 162 -1.391449 7 Cl pz
17 -1.291597 1 Cl py 159 1.224078 7 Cl pz
22 -1.214178 1 Cl s 166 -1.213461 7 Cl s
14 1.143139 1 Cl py 165 0.901128 7 Cl pz
16 0.840617 1 Cl px 20 0.757218 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.120372D+00
MO Center= 2.4D-01, -3.4D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.517314 1 Cl py 14 -1.337889 1 Cl py
47 1.249119 2 C s 125 -1.247978 6 C s
162 -1.171320 7 Cl pz 159 1.039759 7 Cl pz
20 -0.989686 1 Cl py 160 0.974470 7 Cl px
185 0.895875 8 H s 215 -0.889943 11 H s
Vector 142 Occ=0.000000D+00 E= 2.152349D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.089860 3 C s 22 -2.473166 1 Cl s
166 -2.475633 7 Cl s 76 -1.907767 3 C s
160 -1.202260 7 Cl px 54 -1.116565 2 C pz
157 1.043505 7 Cl px 72 0.993429 3 C s
6 0.917622 1 Cl s 150 0.918254 7 Cl s
Vector 143 Occ=0.000000D+00 E= 2.159488D+00
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.437844 2 C s 129 -2.434122 6 C s
16 -1.506999 1 Cl px 13 1.294677 1 Cl px
161 -1.160594 7 Cl py 185 -1.163749 8 H s
215 1.165457 11 H s 19 0.999464 1 Cl px
158 0.998316 7 Cl py 22 -0.884464 1 Cl s
Vector 144 Occ=0.000000D+00 E= 2.177935D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.510057 3 C s 22 -1.619779 1 Cl s
166 -1.615079 7 Cl s 76 -1.283813 3 C s
129 -1.137190 6 C s 51 -1.119528 2 C s
131 -0.945068 6 C py 195 0.913988 9 H s
205 0.914563 10 H s 16 0.900548 1 Cl px
Vector 145 Occ=0.000000D+00 E= 2.200460D+00
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.035693 2 C s 129 -3.029458 6 C s
82 1.272950 3 C py 83 -1.089512 3 C pz
99 -0.903914 4 H s 109 0.905079 5 H s
98 -0.861147 4 H s 108 0.862514 5 H s
79 -0.852144 3 C pz 81 0.783860 3 C px
Vector 146 Occ=0.000000D+00 E= 2.232820D+00
MO Center= 2.6D-01, -3.5D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.892379 2 C s 125 -2.870576 6 C s
6 -1.111378 1 Cl s 150 1.109341 7 Cl s
43 -1.042371 2 C s 121 1.036955 6 C s
27 -0.943808 1 Cl dxy 126 0.841533 6 C px
172 0.840636 7 Cl dxz 61 -0.816541 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.236349D+00
MO Center= 2.6D-01, -3.5D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.340633 3 C s 76 3.788476 3 C s
125 -2.661266 6 C s 47 -2.627355 2 C s
51 -1.646538 2 C s 129 -1.638458 6 C s
72 -1.456826 3 C s 161 -1.314610 7 Cl py
18 -1.295846 1 Cl pz 93 -1.015560 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.244943D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.399669 3 C s 76 6.235481 3 C s
51 -3.075223 2 C s 129 -3.078421 6 C s
47 -3.031639 2 C s 125 -3.021899 6 C s
72 -1.628904 3 C s 27 1.229991 1 Cl dxy
126 1.144357 6 C px 33 -0.925839 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.293637D+00
MO Center= 1.9D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.474356 2 C s 129 -2.475925 6 C s
22 -1.627691 1 Cl s 166 1.628298 7 Cl s
18 1.426771 1 Cl pz 131 1.242880 6 C py
15 -1.042832 1 Cl pz 54 -0.903825 2 C pz
52 0.878034 2 C px 160 0.863670 7 Cl px
Vector 150 Occ=0.000000D+00 E= 2.317855D+00
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.401239 2 C s 129 -2.399535 6 C s
83 -1.361569 3 C pz 82 1.272706 3 C py
99 -0.946590 4 H s 109 0.947706 5 H s
183 0.868029 8 H s 213 -0.869142 11 H s
28 0.796026 1 Cl dxz 171 0.796342 7 Cl dxy
Vector 151 Occ=0.000000D+00 E= 2.343273D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.955345 2 C s 129 -1.960391 6 C s
52 1.420236 2 C px 132 1.224596 6 C pz
184 -0.969347 8 H s 214 0.968912 11 H s
48 0.874378 2 C px 185 -0.863789 8 H s
215 0.863037 11 H s 30 -0.856999 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.366676D+00
MO Center= 1.3D-01, -1.9D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.938183 3 C s 76 4.578546 3 C s
51 -3.807013 2 C s 129 -3.810833 6 C s
72 -2.148263 3 C s 78 -1.581710 3 C py
47 -1.372385 2 C s 125 -1.376366 6 C s
95 -1.321640 3 C dzz 97 1.288035 4 H s
Vector 153 Occ=0.000000D+00 E= 2.413408D+00
MO Center= 7.4D-02, -1.0D-01, -6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.482317 3 C s 76 -3.369910 3 C s
47 2.415080 2 C s 125 2.414782 6 C s
51 -2.183468 2 C s 129 -2.178326 6 C s
6 -1.409637 1 Cl s 150 -1.410206 7 Cl s
22 -1.094055 1 Cl s 131 -1.094834 6 C py
Vector 154 Occ=0.000000D+00 E= 2.527876D+00
MO Center= 6.9D-02, -1.2D-01, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.477459 1 Cl s 150 -4.418482 7 Cl s
47 -3.447146 2 C s 125 3.427920 6 C s
51 -2.754323 2 C s 129 2.695821 6 C s
50 1.803004 2 C pz 127 -1.474858 6 C py
35 -1.146419 1 Cl dyy 185 1.139684 8 H s
Vector 155 Occ=0.000000D+00 E= 2.540915D+00
MO Center= 1.7D-01, -2.1D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.104701 6 C s 51 -4.068181 2 C s
150 4.085534 7 Cl s 6 4.023620 1 Cl s
22 2.091512 1 Cl s 166 2.093184 7 Cl s
50 1.605327 2 C pz 80 1.407587 3 C s
213 -1.246303 11 H s 183 -1.232191 8 H s
Vector 156 Occ=0.000000D+00 E= 2.573647D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.546873 3 C s 193 2.850679 9 H s
203 2.856385 10 H s 80 -2.522569 3 C s
6 -2.384296 1 Cl s 150 -2.381850 7 Cl s
48 1.442136 2 C px 127 -1.374919 6 C py
72 -1.345907 3 C s 183 -1.055280 8 H s
Vector 157 Occ=0.000000D+00 E= 2.610035D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.212211 6 C s 47 4.183042 2 C s
150 2.109744 7 Cl s 6 -2.090021 1 Cl s
213 2.071601 11 H s 183 -2.054281 8 H s
78 1.718307 3 C py 97 -1.717232 4 H s
107 1.713206 5 H s 79 -1.656247 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.626918D+00
MO Center= -2.5D-01, 3.3D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.943955 3 C s 51 -6.496222 2 C s
129 -6.499973 6 C s 76 -4.639094 3 C s
47 3.449289 2 C s 125 3.434207 6 C s
183 -2.819555 8 H s 213 -2.811216 11 H s
97 2.496245 4 H s 107 2.501630 5 H s
Vector 159 Occ=0.000000D+00 E= 2.683733D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.720660 2 C s 129 -4.720139 6 C s
193 3.357139 9 H s 203 -3.350235 10 H s
48 2.388141 2 C px 97 -1.720335 4 H s
107 1.725731 5 H s 43 -1.601582 2 C s
121 1.603342 6 C s 127 1.578810 6 C py
Vector 160 Occ=0.000000D+00 E= 2.765350D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.178437 5 H s 97 2.142628 4 H s
80 2.080057 3 C s 76 -1.495531 3 C s
203 1.491379 10 H s 193 1.459194 9 H s
51 1.251210 2 C s 129 1.250973 6 C s
47 -1.189516 2 C s 125 -1.186914 6 C s
Vector 161 Occ=0.000000D+00 E= 2.770442D+00
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.244013 4 H s 107 -2.209458 5 H s
79 2.079947 3 C pz 193 1.528234 9 H s
203 -1.506632 10 H s 6 1.179848 1 Cl s
150 -1.180868 7 Cl s 78 -1.167615 3 C py
199 0.769996 9 H px 43 -0.730354 2 C s
Vector 162 Occ=0.000000D+00 E= 2.833765D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.054802 2 C s 129 -3.056136 6 C s
47 2.987445 2 C s 125 -2.994409 6 C s
48 2.656450 2 C px 183 -2.625978 8 H s
213 2.623722 11 H s 193 2.050605 9 H s
203 -2.051256 10 H s 97 1.974038 4 H s
Vector 163 Occ=0.000000D+00 E= 2.896130D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.231471 3 C s 193 -1.957350 9 H s
203 -1.962711 10 H s 47 1.633437 2 C s
125 1.631419 6 C s 51 -0.934984 2 C s
129 -0.937746 6 C s 76 0.856249 3 C s
98 -0.708532 4 H s 108 -0.707206 5 H s
Vector 164 Occ=0.000000D+00 E= 3.063832D+00
MO Center= -4.0D-01, 5.3D-01, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.048785 4 H s 107 -2.044432 5 H s
79 2.005419 3 C pz 193 -1.740724 9 H s
203 1.741047 10 H s 128 -1.429558 6 C pz
132 1.254595 6 C pz 83 -1.136071 3 C pz
78 -1.114736 3 C py 48 -1.088770 2 C px
Vector 165 Occ=0.000000D+00 E= 3.076430D+00
MO Center= -3.2D-01, 4.6D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.092549 11 H s 183 2.081403 8 H s
128 1.170440 6 C pz 141 1.108478 6 C dxz
76 -1.036282 3 C s 22 -1.009002 1 Cl s
166 -1.009367 7 Cl s 52 0.918670 2 C px
125 -0.900192 6 C s 47 -0.891500 2 C s
Vector 166 Occ=0.000000D+00 E= 3.141160D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.287120 3 C s 80 3.178434 3 C s
125 -2.917360 6 C s 47 -2.889669 2 C s
51 -2.084107 2 C s 129 -2.072287 6 C s
107 1.274988 5 H s 97 1.266458 4 H s
78 -1.187353 3 C py 126 1.089802 6 C px
Vector 167 Occ=0.000000D+00 E= 3.148019D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.026481 2 C s 125 -1.991351 6 C s
50 1.731905 2 C pz 77 1.420340 3 C px
126 1.301964 6 C px 78 1.149018 3 C py
128 1.051985 6 C pz 82 -1.037093 3 C py
81 -0.981120 3 C px 46 0.876584 2 C pz
Vector 168 Occ=0.000000D+00 E= 3.187780D+00
MO Center= -2.5D-01, 2.9D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.292911 3 C s 50 -1.735593 2 C pz
129 -1.726991 6 C s 51 -1.670133 2 C s
46 -1.546157 2 C pz 18 -1.375299 1 Cl pz
43 -1.245630 2 C s 121 -1.229642 6 C s
126 1.174003 6 C px 123 -1.135145 6 C py
Vector 169 Occ=0.000000D+00 E= 3.190448D+00
MO Center= -2.2D-01, 3.6D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.608029 6 C py 49 -1.525596 2 C py
77 -1.527165 3 C px 183 -1.511039 8 H s
213 1.454939 11 H s 18 -1.394810 1 Cl pz
126 -1.351605 6 C px 50 -1.187690 2 C pz
123 1.179276 6 C py 150 1.143561 7 Cl s
Vector 170 Occ=0.000000D+00 E= 3.265055D+00
MO Center= -2.1D-01, 2.9D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.713399 2 C s 125 -3.707752 6 C s
193 2.930046 9 H s 203 -2.930431 10 H s
43 -2.582788 2 C s 121 2.580778 6 C s
183 2.287432 8 H s 213 -2.283908 11 H s
61 -2.256499 2 C dxx 126 2.050514 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275787D+00
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.351323 3 C s 80 -3.718301 3 C s
51 3.007197 2 C s 129 3.016400 6 C s
47 -2.650586 2 C s 125 -2.656811 6 C s
78 -1.575346 3 C py 62 -1.325596 2 C dxy
49 -1.228775 2 C py 126 1.213916 6 C px
Vector 172 Occ=0.000000D+00 E= 3.300747D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.557915 2 C s 125 -2.551675 6 C s
78 1.643903 3 C py 140 1.397984 6 C dxy
77 1.349116 3 C px 65 1.334378 2 C dyz
97 -1.124333 4 H s 107 1.121919 5 H s
75 -1.049737 3 C pz 79 -1.024779 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.321245D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.908480 3 C s 51 -2.611163 2 C s
129 -2.598663 6 C s 94 -1.268960 3 C dyz
126 -1.129577 6 C px 48 1.121548 2 C px
76 -1.102697 3 C s 78 0.927117 3 C py
141 -0.909757 6 C dxz 62 0.874937 2 C dxy
Vector 174 Occ=0.000000D+00 E= 3.333380D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.250843 2 C s 129 -4.251359 6 C s
79 -1.971512 3 C pz 81 1.505933 3 C px
141 -1.452475 6 C dxz 47 -1.394177 2 C s
125 1.393517 6 C s 49 -1.270375 2 C py
77 -1.192542 3 C px 63 1.061639 2 C dxz
Vector 175 Occ=0.000000D+00 E= 3.379322D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.401842 2 C s 129 -3.407116 6 C s
193 2.128829 9 H s 203 -2.120266 10 H s
77 -1.923368 3 C px 79 -1.749568 3 C pz
128 1.693445 6 C pz 124 1.652640 6 C pz
183 -1.586868 8 H s 213 1.571409 11 H s
Vector 176 Occ=0.000000D+00 E= 3.392818D+00
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.339980 3 C s 213 1.936154 11 H s
183 1.924586 8 H s 80 1.748135 3 C s
72 -1.652317 3 C s 107 1.469422 5 H s
97 1.461612 4 H s 128 1.344719 6 C pz
95 -1.229780 3 C dzz 44 -1.190506 2 C px
Vector 177 Occ=0.000000D+00 E= 3.421830D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.932698 3 C px 183 -2.475998 8 H s
213 2.473101 11 H s 47 2.417272 2 C s
125 -2.419473 6 C s 78 2.011153 3 C py
94 -1.565977 3 C dyz 90 1.517203 3 C dxx
43 1.487619 2 C s 121 -1.485228 6 C s
Vector 178 Occ=0.000000D+00 E= 3.436048D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.149065 3 C s 126 2.434085 6 C px
49 -2.047707 2 C py 72 1.955026 3 C s
51 1.831295 2 C s 129 1.815166 6 C s
97 -1.756786 4 H s 107 -1.755136 5 H s
65 -1.694293 2 C dyz 47 -1.651258 2 C s
Vector 179 Occ=0.000000D+00 E= 3.485976D+00
MO Center= -5.7D-01, 7.7D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.011709 3 C dxy 80 2.237709 3 C s
85 -1.553269 3 C dxy 76 1.533708 3 C s
140 1.470916 6 C dxy 47 -1.440180 2 C s
125 -1.441352 6 C s 65 -1.155368 2 C dyz
94 -0.968408 3 C dyz 50 -0.831667 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.501747D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.953698 3 C dxz 97 2.040988 4 H s
107 2.029202 5 H s 72 -1.966743 3 C s
93 -1.815419 3 C dyy 141 1.491635 6 C dxz
43 -1.330000 2 C s 121 -1.330793 6 C s
193 1.289219 9 H s 203 1.275394 10 H s
Vector 181 Occ=0.000000D+00 E= 3.508508D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.307146 2 C s 129 -4.308719 6 C s
203 -1.701716 10 H s 193 1.689313 9 H s
47 -1.541382 2 C s 125 1.541339 6 C s
140 1.471231 6 C dxy 63 -1.382118 2 C dxz
61 -1.123274 2 C dxx 141 1.124747 6 C dxz
Vector 182 Occ=0.000000D+00 E= 3.570788D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.741195 4 H s 107 -3.748962 5 H s
75 2.550478 3 C pz 51 2.519264 2 C s
129 -2.522876 6 C s 47 -2.189995 2 C s
92 -2.187934 3 C dxz 125 2.190703 6 C s
93 -1.931981 3 C dyy 95 1.872962 3 C dzz
Vector 183 Occ=0.000000D+00 E= 3.588972D+00
MO Center= -3.5D-01, 4.7D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.161654 9 H s 203 3.163818 10 H s
95 -2.362360 3 C dzz 61 -2.274814 2 C dxx
94 2.285848 3 C dyz 72 -2.172043 3 C s
143 -2.143659 6 C dyz 76 1.980673 3 C s
48 1.848217 2 C px 141 -1.687276 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.690865D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.132618 3 C s 51 -5.111354 2 C s
129 -5.114066 6 C s 122 -1.183225 6 C px
98 -1.153968 4 H s 108 -1.153950 5 H s
130 1.077832 6 C px 91 -1.056323 3 C dxy
45 1.036234 2 C py 74 0.981724 3 C py
Vector 185 Occ=0.000000D+00 E= 3.756640D+00
MO Center= -2.4D-01, 2.9D-01, 1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.480680 3 C s 51 -1.928637 2 C s
129 -1.913878 6 C s 76 1.021748 3 C s
63 0.582945 2 C dxz 217 0.561281 11 H py
57 -0.557898 2 C dxz 47 -0.555089 2 C s
125 -0.542690 6 C s 198 -0.520998 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.761912D+00
MO Center= -1.9D-01, 3.0D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.746175 6 C s 51 1.707670 2 C s
125 -1.518714 6 C s 47 1.502441 2 C s
128 1.449551 6 C pz 48 1.357766 2 C px
79 -1.267200 3 C pz 52 1.098491 2 C px
214 0.908489 11 H s 184 -0.901624 8 H s
Vector 187 Occ=0.000000D+00 E= 3.781478D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.091989 2 C s 125 -1.091132 6 C s
141 -0.846206 6 C dxz 79 -0.677560 3 C pz
62 0.622736 2 C dxy 124 -0.624179 6 C pz
140 -0.618168 6 C dxy 64 -0.568118 2 C dyy
48 0.503075 2 C px 6 -0.482633 1 Cl s
Vector 188 Occ=0.000000D+00 E= 3.824058D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.507696 3 C s 51 -2.473555 2 C s
129 -2.468761 6 C s 76 -1.426424 3 C s
97 -1.221695 4 H s 107 -1.222838 5 H s
78 1.190572 3 C py 72 1.126599 3 C s
95 1.032992 3 C dzz 98 -0.991622 4 H s
Vector 189 Occ=0.000000D+00 E= 3.836457D+00
MO Center= -7.7D-01, 1.1D+00, 6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.323196 2 C s 129 -1.318868 6 C s
83 1.173076 3 C pz 193 -0.956865 9 H s
203 0.955236 10 H s 98 0.914638 4 H s
108 -0.912517 5 H s 78 -0.897938 3 C py
79 0.838213 3 C pz 213 0.805093 11 H s
Vector 190 Occ=0.000000D+00 E= 3.863741D+00
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.722213 3 C s 129 -1.087384 6 C s
51 -1.081163 2 C s 6 -0.660928 1 Cl s
150 -0.661743 7 Cl s 72 0.637091 3 C s
97 -0.589059 4 H s 107 -0.590407 5 H s
128 0.591729 6 C pz 100 -0.570209 4 H px
Vector 191 Occ=0.000000D+00 E= 3.936742D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.444549 2 C s 129 -3.437049 6 C s
47 -1.814693 2 C s 125 1.813785 6 C s
79 -1.322857 3 C pz 48 -1.312762 2 C px
126 -1.211624 6 C px 6 1.155109 1 Cl s
150 -1.150979 7 Cl s 127 -1.086772 6 C py
Vector 192 Occ=0.000000D+00 E= 3.944141D+00
MO Center= -4.4D-01, 3.6D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.063913 3 C s 50 -1.305811 2 C pz
72 -0.958883 3 C s 127 -0.882186 6 C py
51 0.804217 2 C s 6 -0.781589 1 Cl s
93 -0.702295 3 C dyy 150 -0.682757 7 Cl s
107 0.670298 5 H s 22 -0.658118 1 Cl s
Vector 193 Occ=0.000000D+00 E= 3.944836D+00
MO Center= -1.5D-01, 4.4D-01, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.278844 6 C s 51 2.216959 2 C s
127 1.227445 6 C py 50 -1.216515 2 C pz
150 1.041775 7 Cl s 6 -0.964512 1 Cl s
81 0.792354 3 C px 82 0.726375 3 C py
47 0.683955 2 C s 77 -0.669744 3 C px
Vector 194 Occ=0.000000D+00 E= 4.007492D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.079234 3 C s 47 -2.235093 2 C s
125 -2.229041 6 C s 126 1.297441 6 C px
72 -1.139339 3 C s 78 -1.043662 3 C py
48 -0.981647 2 C px 93 -0.868949 3 C dyy
90 -0.797765 3 C dxx 49 -0.786180 2 C py
Vector 195 Occ=0.000000D+00 E= 4.065453D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.721440 2 C s 129 -4.722978 6 C s
22 -1.725925 1 Cl s 166 1.728883 7 Cl s
47 1.702968 2 C s 125 -1.700667 6 C s
193 -1.434601 9 H s 203 1.437102 10 H s
122 -1.253114 6 C px 77 -1.071732 3 C px
Vector 196 Occ=0.000000D+00 E= 4.099690D+00
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.221935 2 C s 129 -3.222076 6 C s
22 -1.619201 1 Cl s 166 1.621259 7 Cl s
6 1.230965 1 Cl s 150 -1.234144 7 Cl s
47 1.193860 2 C s 125 -1.194375 6 C s
73 -1.027392 3 C px 77 0.998702 3 C px
Vector 197 Occ=0.000000D+00 E= 4.113207D+00
MO Center= -6.5D-01, 9.0D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.888364 3 C s 76 3.634272 3 C s
78 -1.543187 3 C py 72 -1.379968 3 C s
6 -1.159443 1 Cl s 150 -1.160482 7 Cl s
77 1.129225 3 C px 51 -1.026438 2 C s
129 -1.026205 6 C s 95 -1.014248 3 C dzz
Vector 198 Occ=0.000000D+00 E= 4.310050D+00
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.601494 1 Cl s 150 5.610265 7 Cl s
51 3.939786 2 C s 129 3.936703 6 C s
22 -3.878380 1 Cl s 166 -3.881253 7 Cl s
5 2.738774 1 Cl s 149 2.743077 7 Cl s
37 -2.127277 1 Cl dzz 179 -2.093480 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.393340D+00
MO Center= 2.3D-01, -3.4D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.745290 1 Cl s 150 -8.617507 7 Cl s
5 4.710303 1 Cl s 149 -4.641527 7 Cl s
32 -3.270844 1 Cl dxx 35 -3.256815 1 Cl dyy
176 3.214151 7 Cl dxx 181 3.183016 7 Cl dzz
37 -3.164016 1 Cl dzz 179 3.151988 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.399025D+00
MO Center= 2.5D-02, -1.2D-02, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.822191 7 Cl s 6 6.662355 1 Cl s
149 3.619956 7 Cl s 5 3.534976 1 Cl s
176 -2.554689 7 Cl dxx 32 -2.503077 1 Cl dxx
35 -2.507000 1 Cl dyy 181 -2.508310 7 Cl dzz
179 -2.479526 7 Cl dyy 37 -2.356763 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.647662D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.362091 2 C s 129 -5.376838 6 C s
22 -1.910303 1 Cl s 166 1.911802 7 Cl s
73 1.440067 3 C px 122 1.145109 6 C px
184 -1.001162 8 H s 214 1.004070 11 H s
77 0.971609 3 C px 45 0.956973 2 C py
Vector 202 Occ=0.000000D+00 E= 4.745355D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.841554 3 C s 51 -3.832029 2 C s
129 -3.816747 6 C s 76 -1.765725 3 C s
72 1.497729 3 C s 47 1.334961 2 C s
125 1.339241 6 C s 90 1.211833 3 C dxx
93 1.021437 3 C dyy 95 0.950497 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.844318D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.997181 2 C px 129 -0.877101 6 C s
51 0.861672 2 C s 183 0.860870 8 H s
213 -0.853829 11 H s 124 -0.809001 6 C pz
132 0.771455 6 C pz 184 -0.760560 8 H s
214 0.747399 11 H s 135 -0.673870 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.858155D+00
MO Center= -3.1D-01, 4.8D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.393875 3 C s 76 -1.060960 3 C s
44 -0.987485 2 C px 72 0.979691 3 C s
203 -0.936386 10 H s 193 -0.929554 9 H s
22 -0.909194 1 Cl s 166 -0.909602 7 Cl s
124 0.819463 6 C pz 93 0.806798 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.919779D+00
MO Center= -8.8D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.160046 2 C s 129 -2.158599 6 C s
75 1.200077 3 C pz 82 1.165071 3 C py
97 1.047687 4 H s 107 -1.046900 5 H s
98 -1.008741 4 H s 108 1.009732 5 H s
83 -0.995145 3 C pz 74 -0.871357 3 C py
Vector 206 Occ=0.000000D+00 E= 8.589193D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.357292 2 C s 125 -6.315840 6 C s
43 4.263036 2 C s 121 -4.217864 6 C s
55 -2.270774 2 C dxx 58 -2.277749 2 C dyy
60 -2.281542 2 C dzz 136 2.258972 6 C dyy
138 2.261547 6 C dzz 133 2.244366 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.596878D+00
MO Center= -3.3D-01, 4.8D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.217346 6 C s 47 4.142012 2 C s
121 4.103449 6 C s 43 4.052626 2 C s
76 3.547914 3 C s 72 3.268854 3 C s
133 -2.035366 6 C dxx 136 -2.009993 6 C dyy
138 -2.004736 6 C dzz 55 -1.987516 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.675575D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.585764 3 C s 72 5.104796 3 C s
47 -4.005901 2 C s 125 -3.992553 6 C s
87 -2.789760 3 C dyy 89 -2.796942 3 C dzz
84 -2.760373 3 C dxx 95 -2.625052 3 C dzz
93 -2.572915 3 C dyy 90 -2.488824 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415502D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.768330 1 Cl s 150 3.768276 7 Cl s
5 3.403108 1 Cl s 149 3.402473 7 Cl s
3 -2.222945 1 Cl s 147 -2.222612 7 Cl s
26 -1.851145 1 Cl dxx 29 -1.849685 1 Cl dyy
31 -1.858371 1 Cl dzz 170 -1.852645 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417011D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.783266 1 Cl s 150 -3.784433 7 Cl s
5 3.458474 1 Cl s 149 -3.458886 7 Cl s
3 -2.222777 1 Cl s 147 2.223112 7 Cl s
26 -1.864359 1 Cl dxx 29 -1.866493 1 Cl dyy
31 -1.870010 1 Cl dzz 170 1.866154 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580142D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.156451 7 Cl pz 153 2.139062 7 Cl pz
11 2.097222 1 Cl py 8 2.080237 1 Cl py
159 -1.535876 7 Cl pz 14 -1.493061 1 Cl py
10 -1.210659 1 Cl px 7 -1.200946 1 Cl px
154 -0.872107 7 Cl px 13 0.862341 1 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586444D+01
MO Center= 2.7D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.382457 1 Cl py 8 2.364391 1 Cl py
156 -1.894941 7 Cl pz 153 -1.880686 7 Cl pz
14 -1.702672 1 Cl py 154 1.490157 7 Cl px
151 1.478756 7 Cl px 159 1.355201 7 Cl pz
157 -1.064127 7 Cl px 17 0.937039 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598080D+01
MO Center= 2.7D-01, -3.8D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.385409 1 Cl px 7 2.369916 1 Cl px
13 -1.721153 1 Cl px 154 1.607106 7 Cl px
151 1.596490 7 Cl px 155 1.597449 7 Cl py
152 1.587192 7 Cl py 157 -1.158103 7 Cl px
158 -1.153953 7 Cl py 16 0.980858 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.600069D+01
MO Center= 2.8D-01, -3.8D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.800372 3 C s 154 -2.102446 7 Cl px
151 -2.088874 7 Cl px 10 2.047618 1 Cl px
7 2.034557 1 Cl px 157 1.515672 7 Cl px
13 -1.477968 1 Cl px 11 1.254781 1 Cl py
22 -1.260057 1 Cl s 166 -1.259833 7 Cl s
Vector 215 Occ=0.000000D+00 E= 2.693748D+01
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.458477 1 Cl pz 12 2.452309 1 Cl pz
152 2.055710 7 Cl py 155 2.050453 7 Cl py
15 -1.918871 1 Cl pz 158 -1.605953 7 Cl py
18 1.431697 1 Cl pz 161 1.204991 7 Cl py
153 -1.103654 7 Cl pz 156 -1.100813 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.724414D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.530504 1 Cl pz 12 2.518064 1 Cl pz
15 -2.005294 1 Cl pz 47 -1.968194 2 C s
125 1.971127 6 C s 152 -1.883005 7 Cl py
155 -1.873451 7 Cl py 18 1.551045 1 Cl pz
158 1.496053 7 Cl py 153 1.299435 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.475769D+01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.564801 3 C s 47 4.209140 2 C s
125 4.212430 6 C s 72 3.618451 3 C s
43 3.403275 2 C s 121 3.405358 6 C s
68 -2.720026 3 C s 39 -2.534229 2 C s
117 -2.535685 6 C s 90 -1.779560 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498275D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.537364 2 C s 125 -7.539128 6 C s
43 3.563866 2 C s 121 -3.563385 6 C s
39 -3.192898 2 C s 117 3.193056 6 C s
61 -2.426066 2 C dxx 142 2.399908 6 C dyy
66 -2.266066 2 C dzz 144 2.214580 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.546327D+01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.792070 3 C s 47 -5.544602 2 C s
125 -5.538649 6 C s 72 3.794738 3 C s
68 -3.637419 3 C s 95 -2.754938 3 C dzz
93 -2.699951 3 C dyy 90 -2.618369 3 C dxx
87 -2.227723 3 C dyy 89 -2.233369 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211360D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.399547 1 Cl s 146 1.399126 7 Cl s
3 -1.248663 1 Cl s 147 -1.248288 7 Cl s
1 -1.099907 1 Cl s 145 -1.099575 7 Cl s
6 0.849100 1 Cl s 150 0.848964 7 Cl s
5 0.761245 1 Cl s 149 0.760985 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211489D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.399226 1 Cl s 146 -1.399648 7 Cl s
3 -1.248777 1 Cl s 147 1.249154 7 Cl s
1 -1.099596 1 Cl s 145 1.099927 7 Cl s
6 0.848442 1 Cl s 150 -0.848834 7 Cl s
5 0.773927 1 Cl s 149 -0.774132 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019701D+02
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653836 7 Cl s 145 0.411807 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019701D+02
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 3.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653836 1 Cl s 1 0.411807 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050013D+01
MO Center= 7.9D-01, 8.2D-01, 6.2D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.559723 6 C s 117 0.450966 6 C s
38 -0.078363 2 C s 39 -0.063126 2 C s
125 0.057897 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050011D+01
MO Center= -1.3D+00, -1.6D-01, -2.0D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.559722 2 C s 39 0.450969 2 C s
116 0.078358 6 C s 117 0.063144 6 C s
47 0.056757 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044447D+01
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565122 3 C s 68 0.455087 3 C s
76 0.064936 3 C s
Vector 6 Occ=1.000000D+00 E=-9.777369D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609351 7 Cl s 147 0.502710 7 Cl s
146 -0.327737 7 Cl s 145 -0.121669 7 Cl s
4 -0.028394 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777342D+00
MO Center= -8.5D-01, -1.3D-01, -1.9D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609355 1 Cl s 3 0.502710 1 Cl s
2 -0.327737 1 Cl s 1 -0.121669 1 Cl s
148 0.028481 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.512797D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.018751 7 Cl py 153 -0.558711 7 Cl pz
151 -0.406999 7 Cl px 155 0.273544 7 Cl py
156 -0.150017 7 Cl pz 154 -0.109283 7 Cl px
158 0.044619 7 Cl py
Vector 9 Occ=1.000000D+00 E=-7.512771D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.190962 1 Cl pz 12 0.319783 1 Cl pz
7 -0.309680 1 Cl px 10 -0.083153 1 Cl px
15 0.052138 1 Cl pz 8 -0.036988 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.504853D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.082899 7 Cl pz 152 0.585826 7 Cl py
156 0.290741 7 Cl pz 155 0.157286 7 Cl py
159 0.047136 7 Cl pz 158 0.025528 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.504828D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.956418 1 Cl px 8 -0.742027 1 Cl py
10 0.256783 1 Cl px 9 0.225671 1 Cl pz
11 -0.199225 1 Cl py 12 0.060587 1 Cl pz
13 0.041642 1 Cl px 14 -0.032314 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503265D+00
MO Center= 1.4D+00, -6.3D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.162311 7 Cl px 152 0.367249 7 Cl py
154 0.312002 7 Cl px 153 -0.177066 7 Cl pz
155 0.098581 7 Cl py 157 0.049759 7 Cl px
156 -0.047531 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.503239D+00
MO Center= -8.6D-01, -1.2D-01, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982279 1 Cl py 7 0.711267 1 Cl px
11 0.263676 1 Cl py 9 0.215450 1 Cl pz
10 0.190927 1 Cl px 12 0.057834 1 Cl pz
14 0.042062 1 Cl py 13 0.030436 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.125766D+00
MO Center= -2.1D-02, 3.4D-02, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366457 1 Cl s 149 0.368066 7 Cl s
43 0.204154 2 C s 121 0.204783 6 C s
4 -0.200877 1 Cl s 148 -0.201759 7 Cl s
72 0.161919 3 C s 6 0.114956 1 Cl s
150 0.115474 7 Cl s 3 -0.109309 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099366D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449823 1 Cl s 149 -0.448582 7 Cl s
4 -0.245921 1 Cl s 148 0.245240 7 Cl s
43 0.172715 2 C s 121 -0.171945 6 C s
6 0.146423 1 Cl s 150 -0.146023 7 Cl s
3 -0.133945 1 Cl s 147 0.133572 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.948622D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.338930 1 Cl s 149 0.338702 7 Cl s
72 -0.328920 3 C s 4 -0.183591 1 Cl s
148 -0.183466 7 Cl s 43 -0.150203 2 C s
121 -0.150190 6 C s 6 0.125906 1 Cl s
150 0.125821 7 Cl s 68 0.119489 3 C s
Vector 17 Occ=1.000000D+00 E=-9.016961D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.311017 2 C s 121 -0.311062 6 C s
5 -0.260183 1 Cl s 149 0.260306 7 Cl s
4 0.141806 1 Cl s 148 -0.141870 7 Cl s
6 -0.120772 1 Cl s 150 0.120824 7 Cl s
39 -0.102160 2 C s 117 0.102175 6 C s
Vector 18 Occ=1.000000D+00 E=-8.172145D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.258687 3 C s 43 -0.218453 2 C s
121 -0.218347 6 C s 5 0.176939 1 Cl s
149 0.176984 7 Cl s 76 0.128866 3 C s
6 0.099712 1 Cl s 150 0.099751 7 Cl s
122 -0.098189 6 C px 4 -0.096329 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.143746D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183232 2 C px 80 -0.176044 3 C s
193 -0.141483 9 H s 203 -0.141660 10 H s
40 0.125110 2 C px 123 -0.114286 6 C py
74 -0.112210 3 C py 124 -0.111391 6 C pz
48 0.107770 2 C px 16 0.105050 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.077496D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.167142 3 C pz 124 0.137914 6 C pz
51 0.134356 2 C s 129 -0.134343 6 C s
18 -0.132202 1 Cl pz 45 -0.132317 2 C py
160 -0.122251 7 Cl px 71 0.114759 3 C pz
97 -0.114715 4 H s 107 0.114520 5 H s
Vector 21 Occ=1.000000D+00 E=-6.660149D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.205863 1 Cl pz 161 -0.167351 7 Cl py
162 0.159013 7 Cl pz 73 0.153420 3 C px
123 0.139383 6 C py 122 -0.134410 6 C px
46 -0.133378 2 C pz 45 -0.131583 2 C py
9 -0.130257 1 Cl pz 6 -0.116564 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.489128D-01
MO Center= 7.1D-02, -9.8D-02, -6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.244712 1 Cl pz 161 0.236043 7 Cl py
9 -0.154971 1 Cl pz 124 0.151010 6 C pz
152 -0.148902 7 Cl py 46 -0.145492 2 C pz
160 -0.130519 7 Cl px 45 0.120865 2 C py
6 -0.117063 1 Cl s 150 -0.116565 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.254380D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.199985 2 C px 16 0.157317 1 Cl px
48 0.155808 2 C px 122 0.151422 6 C px
160 0.136273 7 Cl px 193 -0.133631 9 H s
203 0.133632 10 H s 40 0.131921 2 C px
73 -0.131516 3 C px 123 0.108503 6 C py
Vector 24 Occ=1.000000D+00 E=-6.029329D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203885 7 Cl pz 17 0.174593 1 Cl py
18 -0.158714 1 Cl pz 74 -0.143208 3 C py
80 -0.133277 3 C s 153 -0.125721 7 Cl pz
97 -0.119958 4 H s 107 -0.119960 5 H s
45 0.114234 2 C py 78 -0.109964 3 C py
Vector 25 Occ=1.000000D+00 E=-5.781202D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.190577 3 C pz 18 0.181283 1 Cl pz
161 -0.180501 7 Cl py 97 -0.173109 4 H s
107 0.173069 5 H s 51 -0.159089 2 C s
129 0.159223 6 C s 79 0.144567 3 C pz
74 -0.138470 3 C py 71 0.131389 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.373973D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.399728 3 C s 160 0.377521 7 Cl px
17 -0.285062 1 Cl py 16 -0.251233 1 Cl px
163 0.227642 7 Cl px 151 -0.225216 7 Cl px
8 0.170198 1 Cl py 20 -0.169526 1 Cl py
157 0.168716 7 Cl px 19 -0.156444 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.259543D-01
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.354376 7 Cl px 17 0.295538 1 Cl py
16 0.238491 1 Cl px 163 0.220136 7 Cl px
151 -0.211856 7 Cl px 20 0.180893 1 Cl py
8 -0.176062 1 Cl py 157 0.159565 7 Cl px
19 0.149799 1 Cl px 7 -0.142405 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.005059D-01
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.347039 7 Cl pz 16 0.279203 1 Cl px
17 -0.266003 1 Cl py 165 0.222213 7 Cl pz
153 -0.208199 7 Cl pz 19 0.181478 1 Cl px
161 0.174114 7 Cl py 7 -0.167013 1 Cl px
20 -0.161712 1 Cl py 8 0.158420 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.536796D-01
MO Center= 1.5D-01, -2.1D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.344996 3 C s 162 0.325567 7 Cl pz
16 -0.287998 1 Cl px 17 0.233664 1 Cl py
165 0.208144 7 Cl pz 153 -0.192571 7 Cl pz
19 -0.185996 1 Cl px 161 0.184970 7 Cl py
7 0.171575 1 Cl px 20 0.147816 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.701022D-01
MO Center= 4.6D-03, -3.7D-02, -4.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.961930 2 C s 129 1.937643 6 C s
80 -1.540516 3 C s 22 -1.228018 1 Cl s
166 -1.208264 7 Cl s 47 0.756794 2 C s
125 0.748645 6 C s 131 -0.507038 6 C py
54 -0.500154 2 C pz 21 -0.411921 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.655057D-01
MO Center= 4.2D-02, -2.6D-02, 3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.311764 6 C s 51 1.271693 2 C s
166 1.076304 7 Cl s 22 -1.051090 1 Cl s
54 -0.493390 2 C pz 125 -0.466374 6 C s
47 0.451073 2 C s 131 0.409319 6 C py
25 -0.393243 1 Cl pz 21 -0.374351 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.445338D-01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.965667 3 C s 76 0.767659 3 C s
185 -0.674405 8 H s 215 -0.674622 11 H s
195 -0.523707 9 H s 205 -0.523463 10 H s
99 -0.438976 4 H s 109 -0.438382 5 H s
131 0.438326 6 C py 22 0.434721 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.172641D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.112565 5 H s 99 1.098240 4 H s
215 0.872959 11 H s 185 -0.844728 8 H s
129 -0.788321 6 C s 51 0.746258 2 C s
83 0.698602 3 C pz 195 -0.584213 9 H s
205 0.569329 10 H s 82 -0.476020 3 C py
Vector 34 Occ=0.000000D+00 E=-1.167592D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.597355 3 C s 51 -2.009112 2 C s
129 -1.992961 6 C s 185 1.277939 8 H s
215 1.259225 11 H s 76 0.815224 3 C s
99 -0.669855 4 H s 109 -0.644912 5 H s
205 -0.634608 10 H s 52 -0.626258 2 C px
Vector 35 Occ=0.000000D+00 E=-1.051131D-01
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.505102 9 H s 205 -1.504839 10 H s
131 1.330890 6 C py 99 1.113472 4 H s
109 -1.114981 5 H s 81 -1.035247 3 C px
82 -1.023288 3 C py 52 0.938107 2 C px
54 -0.935737 2 C pz 51 -0.812125 2 C s
Vector 36 Occ=0.000000D+00 E=-8.725945D-02
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.950315 9 H s 205 1.951806 10 H s
99 -1.484922 4 H s 109 -1.485802 5 H s
52 1.147346 2 C px 131 -1.010146 6 C py
82 0.928623 3 C py 185 -0.928553 8 H s
215 -0.928866 11 H s 80 0.743016 3 C s
Vector 37 Occ=0.000000D+00 E=-7.684007D-02
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.881835 3 C s 51 -11.097943 2 C s
129 -11.101645 6 C s 130 2.865148 6 C px
82 -2.789479 3 C py 53 -2.304600 2 C py
52 -2.151222 2 C px 76 2.059851 3 C s
81 2.035552 3 C px 83 -1.790908 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.353331D-02
MO Center= -1.8D-01, 2.4D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.213949 8 H s 215 -2.213243 11 H s
99 1.422356 4 H s 109 -1.421813 5 H s
195 -1.227427 9 H s 205 1.226463 10 H s
54 -1.214953 2 C pz 132 -1.050448 6 C pz
22 -1.009960 1 Cl s 166 1.002859 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.218339D-02
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.916310 2 C s 129 -4.904693 6 C s
130 2.895720 6 C px 53 2.430637 2 C py
83 2.120564 3 C pz 52 1.856637 2 C px
99 1.795966 4 H s 109 -1.794565 5 H s
81 1.392816 3 C px 22 -1.134349 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.093139D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.901359 3 C s 22 -2.283530 1 Cl s
166 -2.287370 7 Cl s 82 -1.711871 3 C py
54 -1.449374 2 C pz 81 1.251430 3 C px
131 -1.136620 6 C py 83 -1.100654 3 C pz
25 -1.062025 1 Cl pz 51 1.046561 2 C s
Vector 41 Occ=0.000000D+00 E=-3.988635D-02
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.840110 2 C s 129 -4.854519 6 C s
22 -2.663187 1 Cl s 166 2.656830 7 Cl s
52 2.330547 2 C px 131 2.283887 6 C py
81 -2.219847 3 C px 99 -1.969758 4 H s
109 1.972064 5 H s 185 -1.955289 8 H s
Vector 42 Occ=0.000000D+00 E=-3.545974D-02
MO Center= 5.5D-01, -7.6D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.735794 1 Cl s 166 1.742630 7 Cl s
25 1.523454 1 Cl pz 167 -1.251973 7 Cl px
80 -1.241497 3 C s 195 -1.205514 9 H s
205 -1.205890 10 H s 52 -1.183721 2 C px
131 0.897900 6 C py 168 0.873248 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.580782D-02
MO Center= -2.5D-02, 3.5D-02, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.825593 3 C s 51 -10.513122 2 C s
129 -10.525802 6 C s 130 3.824558 6 C px
82 -3.159796 3 C py 54 -2.358180 2 C pz
52 -2.318320 2 C px 81 2.312959 3 C px
53 -2.174739 2 C py 83 -2.030868 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.555921D-02
MO Center= 4.0D-01, -5.5D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.245152 2 C s 129 -10.206196 6 C s
81 4.956158 3 C px 53 3.719855 2 C py
130 3.187852 6 C px 83 2.795716 3 C pz
132 -1.944972 6 C pz 82 1.830925 3 C py
185 1.580456 8 H s 215 -1.577470 11 H s
Vector 45 Occ=0.000000D+00 E=-1.534024D-02
MO Center= -7.8D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.901500 3 C s 22 1.826989 1 Cl s
166 1.831932 7 Cl s 76 -1.665616 3 C s
131 1.502186 6 C py 51 -1.459981 2 C s
129 -1.461626 6 C s 99 -1.198136 4 H s
109 -1.193965 5 H s 195 -1.181992 9 H s
Vector 46 Occ=0.000000D+00 E=-1.050791D-02
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.065120 2 C s 129 -4.036402 6 C s
131 2.577605 6 C py 52 2.233455 2 C px
22 -2.005715 1 Cl s 166 2.008612 7 Cl s
54 -1.411847 2 C pz 109 1.280089 5 H s
99 -1.267334 4 H s 130 1.207901 6 C px
Vector 47 Occ=0.000000D+00 E=-8.944800D-03
MO Center= -8.3D-02, 1.1D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.017072 3 C s 51 -5.825652 2 C s
129 -5.796059 6 C s 109 -1.895218 5 H s
99 -1.877077 4 H s 195 1.779995 9 H s
205 1.782244 10 H s 82 -1.134164 3 C py
184 1.014355 8 H s 214 1.016815 11 H s
Vector 48 Occ=0.000000D+00 E=-6.909716D-03
MO Center= 7.6D-02, -1.0D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.946730 6 C s 51 2.873249 2 C s
132 -1.933278 6 C pz 53 1.915080 2 C py
22 -1.864388 1 Cl s 166 1.856064 7 Cl s
99 -1.749867 4 H s 109 1.728215 5 H s
24 -1.414601 1 Cl py 169 1.270585 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 6.749702D-03
MO Center= -4.2D-01, 5.6D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.903222 2 C s 129 9.754784 6 C s
80 -6.111902 3 C s 82 3.539343 3 C py
81 -2.560063 3 C px 83 2.294451 3 C pz
132 -2.083248 6 C pz 195 -2.063587 9 H s
205 -2.039582 10 H s 52 1.727196 2 C px
Vector 50 Occ=0.000000D+00 E= 7.487604D-03
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.808668 6 C s 51 15.702074 2 C s
83 4.285518 3 C pz 81 4.104335 3 C px
22 -3.878380 1 Cl s 166 3.894104 7 Cl s
215 2.926169 11 H s 185 -2.904396 8 H s
99 2.678321 4 H s 109 -2.675080 5 H s
Vector 51 Occ=0.000000D+00 E= 1.519211D-02
MO Center= -6.8D-01, 1.1D+00, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.635189 6 C s 51 16.309917 2 C s
52 8.250959 2 C px 205 -7.825228 10 H s
195 7.700137 9 H s 131 6.135378 6 C py
22 -5.676837 1 Cl s 166 5.589139 7 Cl s
215 4.625462 11 H s 130 4.469708 6 C px
Vector 52 Occ=0.000000D+00 E= 1.538887D-02
MO Center= -4.4D-01, 4.9D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.979613 3 C s 51 -5.804203 2 C s
129 -4.805485 6 C s 185 4.615221 8 H s
215 4.337254 11 H s 109 -3.146676 5 H s
132 3.160046 6 C pz 99 -3.015767 4 H s
52 -2.785649 2 C px 54 -2.468009 2 C pz
Vector 53 Occ=0.000000D+00 E= 2.386047D-02
MO Center= -1.0D+00, 1.4D+00, 9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.724202 2 C s 129 -14.743942 6 C s
81 6.685622 3 C px 99 -5.157003 4 H s
109 5.161672 5 H s 82 4.571914 3 C py
53 3.868452 2 C py 132 -2.966715 6 C pz
195 -2.921290 9 H s 205 2.929175 10 H s
Vector 54 Occ=0.000000D+00 E= 2.728322D-02
MO Center= 3.0D-01, -4.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.016304 2 C s 129 5.990524 6 C s
80 5.462429 3 C s 185 -4.297767 8 H s
215 -4.301173 11 H s 76 3.116962 3 C s
130 2.764486 6 C px 168 -2.220177 7 Cl py
47 -2.187642 2 C s 125 -2.186969 6 C s
Vector 55 Occ=0.000000D+00 E= 3.539199D-02
MO Center= -2.1D-01, 3.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.538312 3 C pz 132 -6.473532 6 C pz
185 6.407973 8 H s 215 -6.418366 11 H s
99 6.169232 4 H s 109 -6.168013 5 H s
53 5.391195 2 C py 81 3.949055 3 C px
82 -3.888458 3 C py 52 -3.090781 2 C px
Vector 56 Occ=0.000000D+00 E= 4.210130D-02
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.084688 6 C px 22 4.009182 1 Cl s
166 -4.013860 7 Cl s 81 3.737859 3 C px
53 2.774649 2 C py 51 2.600570 2 C s
129 -2.606800 6 C s 54 2.548051 2 C pz
185 2.497736 8 H s 215 -2.495700 11 H s
Vector 57 Occ=0.000000D+00 E= 4.448435D-02
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.262222 3 C s 51 -19.075769 2 C s
129 -19.061134 6 C s 195 5.966210 9 H s
205 5.966620 10 H s 53 -4.939315 2 C py
22 4.600291 1 Cl s 166 4.599812 7 Cl s
99 -4.521406 4 H s 109 -4.523822 5 H s
Vector 58 Occ=0.000000D+00 E= 5.170577D-02
MO Center= 1.1D-01, -1.5D-01, -9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.254659 1 Cl s 166 -9.248464 7 Cl s
54 8.078976 2 C pz 82 6.829162 3 C py
131 -6.527182 6 C py 81 5.667085 3 C px
83 -4.177536 3 C pz 185 -3.605733 8 H s
215 3.610150 11 H s 132 3.569426 6 C pz
Vector 59 Occ=0.000000D+00 E= 8.187306D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.613598 3 C s 22 -14.193702 1 Cl s
166 -14.190638 7 Cl s 54 -7.019950 2 C pz
131 -6.054728 6 C py 82 -5.091276 3 C py
130 5.019069 6 C px 25 -4.211557 1 Cl pz
129 -3.881280 6 C s 51 -3.824949 2 C s
Vector 60 Occ=0.000000D+00 E= 8.345184D-02
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 50.094220 3 C s 51 -26.684615 2 C s
129 -26.783072 6 C s 130 9.310170 6 C px
82 -7.282601 3 C py 52 -6.686373 2 C px
53 -6.008828 2 C py 81 5.350437 3 C px
22 4.901035 1 Cl s 166 4.911680 7 Cl s
Vector 61 Occ=0.000000D+00 E= 9.416838D-02
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.162116 2 C s 129 -29.155625 6 C s
81 12.938477 3 C px 130 8.882216 6 C px
82 7.985510 3 C py 53 7.465012 2 C py
166 5.709268 7 Cl s 22 -5.671751 1 Cl s
52 4.035618 2 C px 54 3.088204 2 C pz
Vector 62 Occ=0.000000D+00 E= 1.000732D-01
MO Center= 4.0D-02, -5.4D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.538175 2 C s 129 -12.378358 6 C s
52 8.405105 2 C px 130 5.857963 6 C px
132 5.617819 6 C pz 195 5.274315 9 H s
205 -5.286114 10 H s 185 -4.360168 8 H s
215 4.349898 11 H s 131 4.040281 6 C py
Vector 63 Occ=0.000000D+00 E= 1.062797D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 37.247900 2 C s 80 -37.149856 3 C s
129 37.281385 6 C s 22 -12.725965 1 Cl s
166 -12.733382 7 Cl s 76 -7.809114 3 C s
47 3.851268 2 C s 125 3.860549 6 C s
215 -3.796597 11 H s 185 -3.768201 8 H s
Vector 64 Occ=0.000000D+00 E= 1.515773D-01
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.942511 2 C s 129 -53.904472 6 C s
22 -18.915511 1 Cl s 166 18.934215 7 Cl s
81 9.579517 3 C px 131 7.749800 6 C py
52 7.548029 2 C px 130 5.570961 6 C px
53 5.031664 2 C py 25 -4.590067 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.682976D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 39.905328 3 C s 22 -11.429006 1 Cl s
166 -11.384227 7 Cl s 54 -4.964932 2 C pz
82 -4.851977 3 C py 98 -4.849500 4 H s
108 -4.846089 5 H s 129 -4.357174 6 C s
51 -4.217485 2 C s 131 -3.986729 6 C py
Vector 66 Occ=0.000000D+00 E= 2.002139D-01
MO Center= -8.4D-02, 1.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.212875 3 C s 51 5.885342 2 C s
80 -5.890648 3 C s 129 5.885295 6 C s
72 -3.054497 3 C s 82 2.642329 3 C py
81 -1.926507 3 C px 98 -1.756716 4 H s
108 -1.755059 5 H s 83 1.696790 3 C pz
Vector 67 Occ=0.000000D+00 E= 2.096783D-01
MO Center= 6.5D-02, -8.9D-02, -5.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.863341 3 C s 22 -2.926389 1 Cl s
166 -2.937694 7 Cl s 125 -1.931674 6 C s
47 -1.910125 2 C s 54 -1.547146 2 C pz
131 -1.384906 6 C py 82 -1.358394 3 C py
98 -1.082039 4 H s 108 -1.075525 5 H s
Vector 68 Occ=0.000000D+00 E= 2.256276D-01
MO Center= -2.2D-02, 3.1D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.830398 2 C s 125 -5.807448 6 C s
6 -2.670058 1 Cl s 150 2.679050 7 Cl s
52 -2.569513 2 C px 131 -2.332952 6 C py
81 2.013137 3 C px 82 1.940598 3 C py
166 -1.946592 7 Cl s 22 1.905496 1 Cl s
Vector 69 Occ=0.000000D+00 E= 2.343915D-01
MO Center= -1.5D-01, 2.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.737171 2 C s 129 17.740661 6 C s
22 -9.626139 1 Cl s 166 -9.631587 7 Cl s
184 -3.322365 8 H s 214 -3.328842 11 H s
25 -3.280279 1 Cl pz 194 -3.094621 9 H s
204 -3.096054 10 H s 125 2.916312 6 C s
Vector 70 Occ=0.000000D+00 E= 2.396813D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.325611 3 C pz 82 -5.691568 3 C py
129 5.266638 6 C s 51 -5.193954 2 C s
109 -4.514854 5 H s 99 4.491336 4 H s
131 3.293367 6 C py 54 -2.846982 2 C pz
108 -2.693856 5 H s 98 2.658664 4 H s
Vector 71 Occ=0.000000D+00 E= 2.416769D-01
MO Center= 1.9D-01, -2.3D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 5.255801 2 C px 132 4.074439 6 C pz
205 -3.478613 10 H s 195 3.413241 9 H s
131 2.975342 6 C py 130 2.572514 6 C px
129 -2.363442 6 C s 51 2.351459 2 C s
215 1.897080 11 H s 185 -1.863474 8 H s
Vector 72 Occ=0.000000D+00 E= 2.431313D-01
MO Center= -4.7D-02, 4.5D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.748547 3 C s 52 4.912343 2 C px
76 4.886172 3 C s 131 -4.317627 6 C py
125 -4.204979 6 C s 47 -4.178122 2 C s
166 -3.933862 7 Cl s 22 -3.909080 1 Cl s
132 -3.541097 6 C pz 195 3.115315 9 H s
Vector 73 Occ=0.000000D+00 E= 2.602141D-01
MO Center= -8.6D-02, 1.2D-01, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.035242 6 C pz 51 4.583785 2 C s
129 -4.556489 6 C s 185 -4.121714 8 H s
215 4.120159 11 H s 83 -3.936504 3 C pz
53 -3.828853 2 C py 125 -3.578793 6 C s
47 3.556209 2 C s 52 3.546244 2 C px
Vector 74 Occ=0.000000D+00 E= 2.713925D-01
MO Center= 7.9D-02, -1.1D-01, -6.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.141876 3 C s 51 -14.227501 2 C s
129 -14.232547 6 C s 76 -8.497089 3 C s
47 6.868069 2 C s 125 6.858622 6 C s
130 3.448251 6 C px 82 -2.516962 3 C py
52 -2.409812 2 C px 72 2.307931 3 C s
Vector 75 Occ=0.000000D+00 E= 2.836995D-01
MO Center= 9.1D-02, -1.2D-01, -7.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.498005 2 C s 129 -7.501709 6 C s
83 -5.463390 3 C pz 99 -4.697294 4 H s
109 4.701422 5 H s 82 3.936541 3 C py
52 2.999573 2 C px 185 -2.995480 8 H s
215 2.993509 11 H s 22 -2.756204 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.874891D-01
MO Center= -2.0D-02, 2.8D-02, 1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.928900 3 C s 129 -4.257635 6 C s
51 -4.180899 2 C s 76 -3.596329 3 C s
82 -1.909010 3 C py 6 -1.620288 1 Cl s
150 -1.617102 7 Cl s 72 1.443093 3 C s
81 1.406834 3 C px 83 -1.245216 3 C pz
Vector 77 Occ=0.000000D+00 E= 3.035933D-01
MO Center= 8.5D-02, -1.2D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.645371 2 C s 129 -19.674190 6 C s
81 5.233685 3 C px 22 -4.423225 1 Cl s
166 4.432858 7 Cl s 82 3.853252 3 C py
130 3.240064 6 C px 52 2.870428 2 C px
184 -2.114299 8 H s 214 2.117182 11 H s
Vector 78 Occ=0.000000D+00 E= 3.083124D-01
MO Center= 5.1D-02, -7.0D-02, -4.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.667981 3 C s 51 -11.184499 2 C s
129 -11.144002 6 C s 47 -4.352710 2 C s
125 -4.359337 6 C s 76 -2.910331 3 C s
130 2.744554 6 C px 53 -2.078505 2 C py
82 -2.059512 3 C py 22 1.989450 1 Cl s
Vector 79 Occ=0.000000D+00 E= 3.212075D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.331158 2 C s 129 -6.310586 6 C s
52 3.795779 2 C px 195 2.875203 9 H s
205 -2.888621 10 H s 185 -2.669275 8 H s
215 2.674261 11 H s 132 2.477462 6 C pz
131 2.285630 6 C py 130 1.984115 6 C px
Vector 80 Occ=0.000000D+00 E= 3.355222D-01
MO Center= -3.8D-02, 5.3D-02, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.772920 1 Cl s 166 8.787606 7 Cl s
80 -6.646085 3 C s 52 -4.827237 2 C px
131 4.764879 6 C py 51 -4.439737 2 C s
129 -4.432541 6 C s 195 -3.297356 9 H s
205 -3.287265 10 H s 184 2.611264 8 H s
Vector 81 Occ=0.000000D+00 E= 3.419742D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.980571 2 C s 129 -4.967706 6 C s
22 -3.306013 1 Cl s 166 3.280853 7 Cl s
50 -1.766679 2 C pz 205 1.626101 10 H s
164 1.616775 7 Cl py 195 -1.617154 9 H s
19 1.387103 1 Cl px 169 -1.295161 7 Cl pz
Vector 82 Occ=0.000000D+00 E= 3.466405D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.900894 2 C s 125 -5.895220 6 C s
81 -4.694034 3 C px 22 -4.577047 1 Cl s
166 4.584183 7 Cl s 82 -4.404810 3 C py
131 3.307742 6 C py 54 -2.784249 2 C pz
99 2.634613 4 H s 109 -2.636015 5 H s
Vector 83 Occ=0.000000D+00 E= 3.503374D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.644189 3 C s 51 -13.128570 2 C s
129 -13.109340 6 C s 22 4.963783 1 Cl s
166 4.954466 7 Cl s 47 3.017752 2 C s
125 3.015486 6 C s 52 -2.582994 2 C px
130 2.570667 6 C px 167 -1.615843 7 Cl px
Vector 84 Occ=0.000000D+00 E= 3.853625D-01
MO Center= -1.6D-01, 2.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.700973 3 C s 51 -6.324941 2 C s
129 -6.332039 6 C s 22 -4.780639 1 Cl s
166 -4.775685 7 Cl s 54 -2.700849 2 C pz
76 2.656381 3 C s 195 2.645440 9 H s
205 2.648518 10 H s 82 -2.557690 3 C py
Vector 85 Occ=0.000000D+00 E= 3.917324D-01
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.842052 2 C s 125 -6.742727 6 C s
194 -4.355805 9 H s 204 4.349319 10 H s
51 3.939224 2 C s 129 -3.818253 6 C s
132 -2.798099 6 C pz 52 -2.277835 2 C px
81 1.983219 3 C px 43 -1.963761 2 C s
Vector 86 Occ=0.000000D+00 E= 3.939619D-01
MO Center= -1.9D-02, 4.3D-02, 2.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.551089 3 C s 125 -7.611644 6 C s
47 -7.520958 2 C s 129 -6.816885 6 C s
51 -6.764004 2 C s 166 3.584398 7 Cl s
22 3.564343 1 Cl s 130 3.141027 6 C px
53 -2.567067 2 C py 215 -2.504754 11 H s
Vector 87 Occ=0.000000D+00 E= 4.049672D-01
MO Center= -9.8D-01, 1.3D+00, 8.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.619044 3 C s 76 4.198759 3 C s
51 -3.100454 2 C s 129 -3.112732 6 C s
47 2.729519 2 C s 125 2.716567 6 C s
78 2.640348 3 C py 99 2.487375 4 H s
109 2.490869 5 H s 82 -2.228910 3 C py
Vector 88 Occ=0.000000D+00 E= 4.092280D-01
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.704609 1 Cl s 166 -4.706301 7 Cl s
125 4.325888 6 C s 47 -4.303949 2 C s
131 -4.261273 6 C py 52 -3.188073 2 C px
184 2.871034 8 H s 214 -2.876844 11 H s
54 2.824705 2 C pz 98 -2.299662 4 H s
Vector 89 Occ=0.000000D+00 E= 4.221038D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -4.495958 2 C s 129 4.473395 6 C s
6 4.394879 1 Cl s 150 -4.388697 7 Cl s
98 -3.299042 4 H s 108 3.305067 5 H s
82 2.948535 3 C py 79 -2.617031 3 C pz
83 -2.586759 3 C pz 185 2.597022 8 H s
Vector 90 Occ=0.000000D+00 E= 4.301789D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.397795 1 Cl s 166 8.413807 7 Cl s
47 6.531718 2 C s 125 6.535208 6 C s
6 -4.830279 1 Cl s 150 -4.834474 7 Cl s
194 -3.476857 9 H s 204 -3.482294 10 H s
131 2.894469 6 C py 54 2.373042 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.457795D-01
MO Center= -1.6D-02, 2.4D-02, 1.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.824997 3 C s 51 -22.703584 2 C s
129 -22.744314 6 C s 76 6.250016 3 C s
47 -5.921067 2 C s 125 -5.942257 6 C s
166 4.190968 7 Cl s 22 4.165189 1 Cl s
6 3.796879 1 Cl s 150 3.794295 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.692722D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.717234 2 C s 125 6.692770 6 C s
22 6.482269 1 Cl s 166 -6.467873 7 Cl s
6 -4.941359 1 Cl s 77 -4.922870 3 C px
150 4.946933 7 Cl s 83 4.081216 3 C pz
130 3.561218 6 C px 126 -3.356229 6 C px
Vector 93 Occ=0.000000D+00 E= 4.761619D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.762283 2 C s 129 -31.747132 6 C s
47 11.042536 2 C s 125 -11.034297 6 C s
22 -8.244182 1 Cl s 166 8.242238 7 Cl s
184 -6.365450 8 H s 214 6.367099 11 H s
81 5.702021 3 C px 52 5.495073 2 C px
Vector 94 Occ=0.000000D+00 E= 4.796423D-01
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.359073 3 C s 76 19.426079 3 C s
51 -8.392639 2 C s 129 -8.373642 6 C s
98 -6.488049 4 H s 108 -6.476710 5 H s
47 -6.182910 2 C s 125 -6.193067 6 C s
72 -4.015223 3 C s 22 -3.741083 1 Cl s
Vector 95 Occ=0.000000D+00 E= 5.148655D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.921713 1 Cl s 51 -11.968448 2 C s
129 -11.967504 6 C s 166 11.930754 7 Cl s
80 -9.187710 3 C s 131 3.891689 6 C py
54 3.834334 2 C pz 184 3.439481 8 H s
214 3.440010 11 H s 6 -3.088007 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.258520D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.124945 2 C s 129 -16.097711 6 C s
47 -10.232167 2 C s 125 10.221636 6 C s
81 4.841455 3 C px 77 -4.696417 3 C px
130 3.830860 6 C px 78 -3.215856 3 C py
52 3.024770 2 C px 49 -2.952674 2 C py
Vector 97 Occ=0.000000D+00 E= 5.524256D-01
MO Center= -2.3D-01, 2.3D-01, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.972753 6 C s 51 -11.666316 2 C s
166 -6.570575 7 Cl s 22 5.739741 1 Cl s
76 4.424862 3 C s 6 -3.530369 1 Cl s
83 -3.196730 3 C pz 132 2.890985 6 C pz
54 2.506545 2 C pz 125 -2.227703 6 C s
Vector 98 Occ=0.000000D+00 E= 5.524432D-01
MO Center= -1.2D-01, 2.5D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.168725 3 C s 51 7.831559 2 C s
129 -5.470798 6 C s 22 -4.096051 1 Cl s
150 -2.958780 7 Cl s 47 -2.683350 2 C s
166 2.565202 7 Cl s 80 2.471675 3 C s
126 2.097872 6 C px 49 -2.076754 2 C py
Vector 99 Occ=0.000000D+00 E= 5.857064D-01
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.984826 3 C s 51 -17.443321 2 C s
129 -17.452009 6 C s 76 -15.303699 3 C s
47 5.670420 2 C s 125 5.673498 6 C s
72 3.608684 3 C s 130 3.478098 6 C px
82 -3.280458 3 C py 53 -2.726231 2 C py
Vector 100 Occ=0.000000D+00 E= 6.046450D-01
MO Center= -5.7D-03, 7.4D-03, 4.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.167737 2 C s 129 -10.164378 6 C s
47 -4.483686 2 C s 125 4.492114 6 C s
22 -2.800264 1 Cl s 166 2.801337 7 Cl s
52 2.723678 2 C px 79 -2.235079 3 C pz
131 2.065826 6 C py 81 1.965343 3 C px
Vector 101 Occ=0.000000D+00 E= 6.207586D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.607553 2 C s 129 -9.632763 6 C s
22 -2.892536 1 Cl s 166 2.901281 7 Cl s
47 -2.472776 2 C s 125 2.474256 6 C s
48 -1.949369 2 C px 81 1.924817 3 C px
52 1.530891 2 C px 194 -1.478634 9 H s
Vector 102 Occ=0.000000D+00 E= 6.454735D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.170404 3 C s 47 -7.912537 2 C s
125 -7.904457 6 C s 51 6.127339 2 C s
129 6.111032 6 C s 80 -5.319607 3 C s
6 3.396788 1 Cl s 150 3.402126 7 Cl s
22 -2.801246 1 Cl s 72 -2.792820 3 C s
Vector 103 Occ=0.000000D+00 E= 6.715972D-01
MO Center= 3.8D-02, -5.4D-02, -3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.733016 2 C s 129 -11.715035 6 C s
47 -8.431178 2 C s 125 8.420323 6 C s
6 6.185316 1 Cl s 150 -6.165315 7 Cl s
22 -4.231708 1 Cl s 166 4.218752 7 Cl s
81 2.415947 3 C px 5 -2.255548 1 Cl s
Vector 104 Occ=0.000000D+00 E= 7.044082D-01
MO Center= 1.0D-01, -1.4D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.788742 3 C s 6 -7.173065 1 Cl s
150 -7.183647 7 Cl s 72 -4.163237 3 C s
129 -3.188698 6 C s 51 -3.168483 2 C s
22 3.117574 1 Cl s 166 3.125239 7 Cl s
80 -2.922885 3 C s 5 2.765434 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.880767D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.919535 2 C s 125 -5.932776 6 C s
6 -4.961242 1 Cl s 150 4.971074 7 Cl s
83 -3.047886 3 C pz 22 2.112639 1 Cl s
49 2.122168 2 C py 166 -2.117376 7 Cl s
82 2.035108 3 C py 126 1.985281 6 C px
Vector 106 Occ=0.000000D+00 E= 8.041422D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -8.372051 3 C s 47 7.710420 2 C s
125 7.711931 6 C s 80 2.839805 3 C s
51 -2.597620 2 C s 129 -2.608804 6 C s
6 -2.469427 1 Cl s 78 2.475983 3 C py
150 -2.464861 7 Cl s 126 -1.872795 6 C px
Vector 107 Occ=0.000000D+00 E= 8.418619D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.720443 3 C s 47 -4.553796 2 C s
125 -4.517982 6 C s 129 3.769867 6 C s
51 3.749580 2 C s 80 -3.646289 3 C s
6 2.652737 1 Cl s 78 -2.634408 3 C py
150 2.632591 7 Cl s 48 -2.483969 2 C px
Vector 108 Occ=0.000000D+00 E= 8.522088D-01
MO Center= -4.5D-01, 6.1D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.121359 6 C s 47 5.085465 2 C s
51 4.421619 2 C s 129 -4.399791 6 C s
150 3.204133 7 Cl s 6 -3.187209 1 Cl s
52 2.014466 2 C px 132 1.653464 6 C pz
184 -1.650205 8 H s 214 1.647109 11 H s
Vector 109 Occ=0.000000D+00 E= 8.931795D-01
MO Center= -4.8D-01, 4.7D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.046137 6 C py 48 3.015146 2 C px
47 2.898769 2 C s 51 2.581973 2 C s
77 -2.515231 3 C px 125 -2.409441 6 C s
129 -2.404208 6 C s 78 -2.339650 3 C py
193 2.166522 9 H s 203 -2.057136 10 H s
Vector 110 Occ=0.000000D+00 E= 8.936195D-01
MO Center= -3.0D-01, 6.0D-01, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.971967 3 C s 125 -2.625360 6 C s
49 2.252167 2 C py 47 -2.070819 2 C s
76 2.064272 3 C s 128 2.033873 6 C pz
72 -1.708313 3 C s 126 -1.470378 6 C px
213 1.393406 11 H s 166 -1.384197 7 Cl s
Vector 111 Occ=0.000000D+00 E= 9.317026D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.945494 2 C s 125 3.956810 6 C s
6 -3.419151 1 Cl s 150 -3.433302 7 Cl s
80 3.358909 3 C s 51 -2.606115 2 C s
129 -2.609281 6 C s 128 2.302341 6 C pz
76 -1.827332 3 C s 50 -1.677154 2 C pz
Vector 112 Occ=0.000000D+00 E= 9.554048D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 2.926845 6 C py 47 2.883819 2 C s
125 -2.871661 6 C s 77 -2.745951 3 C px
6 -2.427447 1 Cl s 150 2.407938 7 Cl s
129 -2.174047 6 C s 51 2.152545 2 C s
48 2.110125 2 C px 82 2.095179 3 C py
Vector 113 Occ=0.000000D+00 E= 9.787117D-01
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.626146 2 C s 129 -6.635918 6 C s
79 -5.598173 3 C pz 128 4.539928 6 C pz
78 3.515438 3 C py 49 -3.018173 2 C py
50 2.908540 2 C pz 98 -2.251105 4 H s
108 2.248207 5 H s 22 -2.112357 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.952837D-01
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -5.685839 3 C s 51 5.514784 2 C s
129 5.492668 6 C s 47 2.227307 2 C s
125 2.219624 6 C s 76 -1.895644 3 C s
22 -1.866633 1 Cl s 166 -1.864730 7 Cl s
184 -1.589759 8 H s 214 -1.582780 11 H s
Vector 115 Occ=0.000000D+00 E= 1.003287D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.628324 3 C pz 127 1.712202 6 C py
48 1.503124 2 C px 78 -1.235503 3 C py
141 1.215066 6 C dxz 213 1.153690 11 H s
183 -1.146276 8 H s 97 1.043546 4 H s
107 -1.045809 5 H s 63 -0.954527 2 C dxz
Vector 116 Occ=0.000000D+00 E= 1.017506D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.287705 2 C s 125 6.274775 6 C s
6 -3.689766 1 Cl s 150 -3.691116 7 Cl s
76 -3.611789 3 C s 127 -2.256294 6 C py
43 -2.204309 2 C s 121 -2.196815 6 C s
80 2.156637 3 C s 144 -1.944059 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.081219D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.535074 6 C s 47 6.502178 2 C s
76 -5.138703 3 C s 126 -3.697920 6 C px
50 3.007913 2 C pz 49 2.058214 2 C py
80 -2.036063 3 C s 72 -1.984072 3 C s
22 1.885615 1 Cl s 166 1.874567 7 Cl s
Vector 118 Occ=0.000000D+00 E= 1.091152D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.560950 2 C s 125 -4.526193 6 C s
51 3.004315 2 C s 129 -3.013526 6 C s
77 2.814956 3 C px 65 2.141591 2 C dyz
126 1.831353 6 C px 78 1.705138 3 C py
48 1.587958 2 C px 166 1.396971 7 Cl s
Vector 119 Occ=0.000000D+00 E= 1.096209D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.230046 2 C s 125 -9.237699 6 C s
51 -3.666883 2 C s 129 3.663605 6 C s
43 -3.402685 2 C s 121 3.403883 6 C s
48 3.329066 2 C px 126 2.980989 6 C px
81 -2.585118 3 C px 64 -2.464902 2 C dyy
Vector 120 Occ=0.000000D+00 E= 1.116412D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.146273 3 C s 78 -3.023932 3 C py
77 2.202571 3 C px 79 -1.950166 3 C pz
6 -1.906420 1 Cl s 63 -1.915231 2 C dxz
150 -1.907290 7 Cl s 51 1.806636 2 C s
129 1.796138 6 C s 80 1.564096 3 C s
Vector 121 Occ=0.000000D+00 E= 1.120689D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.505478 3 C s 22 3.243133 1 Cl s
166 3.245954 7 Cl s 51 -2.860272 2 C s
129 -2.847995 6 C s 95 -2.723787 3 C dzz
126 -2.726894 6 C px 93 -2.160858 3 C dyy
90 -2.109202 3 C dxx 76 2.057143 3 C s
Vector 122 Occ=0.000000D+00 E= 1.148733D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.155180 2 C s 129 -8.146609 6 C s
6 -3.651326 1 Cl s 150 3.657381 7 Cl s
126 -2.862161 6 C px 50 -2.724118 2 C pz
83 1.946044 3 C pz 79 -1.856939 3 C pz
49 -1.795565 2 C py 130 1.624291 6 C px
Vector 123 Occ=0.000000D+00 E= 1.211702D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.310112 2 C s 129 -3.157103 6 C s
126 3.045859 6 C px 125 -2.969462 6 C s
48 2.945107 2 C px 47 2.779505 2 C s
203 -1.794186 10 H s 193 1.707636 9 H s
49 1.509316 2 C py 90 1.404359 3 C dxx
Vector 124 Occ=0.000000D+00 E= 1.214245D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.809717 3 C s 47 5.704777 2 C s
125 5.598512 6 C s 129 -5.015262 6 C s
51 -4.892168 2 C s 61 -3.711903 2 C dxx
43 -3.524568 2 C s 121 -3.499423 6 C s
139 -3.288037 6 C dxx 94 2.916641 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.221123D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.694285 3 C px 79 2.184221 3 C pz
139 -2.136664 6 C dxx 43 1.943514 2 C s
121 -1.945682 6 C s 51 1.930984 2 C s
129 -1.929187 6 C s 144 -1.918882 6 C dzz
64 1.804917 2 C dyy 63 1.542669 2 C dxz
Vector 126 Occ=0.000000D+00 E= 1.271616D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.811248 3 C s 98 -2.426204 4 H s
108 -2.419370 5 H s 47 -2.362911 2 C s
125 -2.372672 6 C s 72 2.280285 3 C s
90 2.090641 3 C dxx 126 2.085211 6 C px
76 2.040863 3 C s 140 1.986969 6 C dxy
Vector 127 Occ=0.000000D+00 E= 1.280601D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.179272 2 C s 129 5.186242 6 C s
184 -2.980573 8 H s 214 -2.981494 11 H s
22 -2.408208 1 Cl s 166 -2.410773 7 Cl s
183 -2.237363 8 H s 213 -2.237291 11 H s
49 -1.845735 2 C py 190 -1.823880 8 H py
Vector 128 Occ=0.000000D+00 E= 1.286428D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.340833 2 C s 125 -4.342584 6 C s
98 -2.917235 4 H s 108 2.919968 5 H s
43 -2.345494 2 C s 121 2.342245 6 C s
82 2.215532 3 C py 6 -2.041225 1 Cl s
150 2.037911 7 Cl s 79 -1.984005 3 C pz
Vector 129 Occ=0.000000D+00 E= 1.309741D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.717148 3 C s 129 -13.328456 6 C s
51 -13.117446 2 C s 76 -5.534000 3 C s
72 3.958585 3 C s 121 -3.174767 6 C s
43 -3.122131 2 C s 93 2.689419 3 C dyy
90 2.579165 3 C dxx 95 2.483278 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.313260D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.031684 2 C s 129 -11.796284 6 C s
47 -7.626053 2 C s 125 7.602501 6 C s
49 -3.505198 2 C py 52 3.499509 2 C px
183 -3.244702 8 H s 213 3.222657 11 H s
77 -3.106138 3 C px 130 2.942309 6 C px
Vector 131 Occ=0.000000D+00 E= 1.370878D+00
MO Center= -7.9D-01, 6.5D-01, 3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.664974 3 C s 47 -13.501116 2 C s
125 -9.803057 6 C s 80 7.151808 3 C s
72 -6.999694 3 C s 95 -5.849776 3 C dzz
90 -5.199094 3 C dxx 93 -4.873398 3 C dyy
51 -4.662479 2 C s 43 3.652990 2 C s
Vector 132 Occ=0.000000D+00 E= 1.371036D+00
MO Center= -1.3D-01, 6.1D-01, 4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 11.821050 6 C s 129 10.139993 6 C s
51 -9.053332 2 C s 47 -7.312756 2 C s
76 -4.177733 3 C s 22 3.771506 1 Cl s
166 -3.540690 7 Cl s 97 -2.933018 4 H s
93 2.892492 3 C dyy 142 -2.701318 6 C dyy
Vector 133 Occ=0.000000D+00 E= 1.415009D+00
MO Center= -5.9D-01, 8.0D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.890626 3 C s 93 -3.066881 3 C dyy
90 -2.464744 3 C dxx 72 -2.430377 3 C s
80 2.369389 3 C s 92 2.219231 3 C dxz
141 2.214157 6 C dxz 94 -2.121075 3 C dyz
64 -2.091003 2 C dyy 98 -2.090761 4 H s
Vector 134 Occ=0.000000D+00 E= 1.419363D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.669865 2 C s 129 -13.700507 6 C s
97 -3.294133 4 H s 107 3.294625 5 H s
166 3.266727 7 Cl s 22 -3.246025 1 Cl s
81 2.734915 3 C px 214 2.732733 11 H s
184 -2.714573 8 H s 79 -2.424158 3 C pz
Vector 135 Occ=0.000000D+00 E= 1.468553D+00
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.609682 2 C s 125 -7.593848 6 C s
61 -3.921012 2 C dxx 129 3.375661 6 C s
51 -3.356601 2 C s 43 -3.203066 2 C s
121 3.212124 6 C s 193 3.118725 9 H s
203 -3.128426 10 H s 6 2.981852 1 Cl s
Vector 136 Occ=0.000000D+00 E= 1.469133D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.540149 3 C s 76 -6.755005 3 C s
51 -6.389285 2 C s 129 -6.361263 6 C s
95 3.072520 3 C dzz 72 2.998657 3 C s
91 -2.939219 3 C dxy 64 -2.873905 2 C dyy
141 2.833306 6 C dxz 183 2.788991 8 H s
Vector 137 Occ=0.000000D+00 E= 1.510660D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.139916 3 C s 76 -9.696347 3 C s
47 6.491511 2 C s 125 6.516236 6 C s
72 6.131925 3 C s 93 3.994070 3 C dyy
78 3.668380 3 C py 95 3.594279 3 C dzz
97 -3.587526 4 H s 107 -3.596366 5 H s
Vector 138 Occ=0.000000D+00 E= 1.620941D+00
MO Center= 2.1D-01, -3.0D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.119845 1 Cl s 150 12.109418 7 Cl s
22 -7.356946 1 Cl s 166 -7.354335 7 Cl s
51 4.647764 2 C s 129 4.640309 6 C s
37 -3.758599 1 Cl dzz 179 -3.727683 7 Cl dyy
181 -3.700675 7 Cl dzz 32 -3.652096 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.658344D+00
MO Center= 2.3D-01, -3.2D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.731128 1 Cl s 150 -11.747584 7 Cl s
22 -5.925176 1 Cl s 166 5.935740 7 Cl s
51 5.745548 2 C s 129 -5.757224 6 C s
47 -4.288122 2 C s 125 4.295096 6 C s
37 -3.598441 1 Cl dzz 179 3.571906 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.128843D+00
MO Center= 2.5D-01, -3.4D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.395305 1 Cl py 80 -1.329434 3 C s
162 1.329164 7 Cl pz 14 -1.235300 1 Cl py
159 -1.171079 7 Cl pz 165 -0.840249 7 Cl pz
20 -0.816566 1 Cl py 76 -0.771038 3 C s
22 0.758236 1 Cl s 91 -0.756979 3 C dxy
Vector 141 Occ=0.000000D+00 E= 2.133130D+00
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538093 1 Cl py 14 -1.355860 1 Cl py
47 1.266839 2 C s 125 -1.268007 6 C s
160 1.144122 7 Cl px 185 1.117394 8 H s
215 -1.115127 11 H s 162 -1.025801 7 Cl pz
20 -0.999630 1 Cl py 157 -0.996849 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.159793D+00
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.650079 3 C s 22 -2.757902 1 Cl s
166 -2.758132 7 Cl s 76 -1.954045 3 C s
54 -1.217598 2 C pz 160 -1.197800 7 Cl px
157 1.037010 7 Cl px 16 0.990461 1 Cl px
72 0.993669 3 C s 82 -0.959045 3 C py
Vector 143 Occ=0.000000D+00 E= 2.173051D+00
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.104161 2 C s 129 -2.105983 6 C s
16 -1.538507 1 Cl px 13 1.323985 1 Cl px
161 -1.200077 7 Cl py 158 1.028950 7 Cl py
19 1.012795 1 Cl px 185 -0.922177 8 H s
215 0.924586 11 H s 166 0.888799 7 Cl s
Vector 144 Occ=0.000000D+00 E= 2.189572D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.527917 3 C s 22 -1.428133 1 Cl s
166 -1.425069 7 Cl s 129 -1.287259 6 C s
51 -1.274521 2 C s 195 0.910695 9 H s
205 0.910982 10 H s 16 0.889140 1 Cl px
131 -0.886080 6 C py 76 -0.849307 3 C s
Vector 145 Occ=0.000000D+00 E= 2.212947D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.032430 2 C s 129 -3.026899 6 C s
82 1.307967 3 C py 83 -1.161846 3 C pz
99 -0.925406 4 H s 109 0.926469 5 H s
98 -0.876799 4 H s 108 0.877976 5 H s
79 -0.836635 3 C pz 27 0.794929 1 Cl dxy
Vector 146 Occ=0.000000D+00 E= 2.240944D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.579443 3 C s 76 4.115429 3 C s
47 -2.778616 2 C s 125 -2.775684 6 C s
51 -1.753922 2 C s 129 -1.748733 6 C s
72 -1.547382 3 C s 161 -1.284798 7 Cl py
18 -1.262285 1 Cl pz 93 -1.059790 3 C dyy
Vector 147 Occ=0.000000D+00 E= 2.245440D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.869481 2 C s 125 -2.878434 6 C s
6 -1.139063 1 Cl s 150 1.139414 7 Cl s
43 -1.036556 2 C s 121 1.038725 6 C s
27 -0.914582 1 Cl dxy 172 0.854967 7 Cl dxz
61 -0.823449 2 C dxx 126 0.814836 6 C px
Vector 148 Occ=0.000000D+00 E= 2.259589D+00
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.925428 3 C s 80 5.937897 3 C s
51 -2.996020 2 C s 129 -2.998545 6 C s
47 -2.889521 2 C s 125 -2.881763 6 C s
72 -1.507754 3 C s 27 1.228888 1 Cl dxy
126 1.110226 6 C px 33 -0.921480 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.300204D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.508481 2 C s 129 -2.509192 6 C s
22 -1.630598 1 Cl s 166 1.630885 7 Cl s
18 1.440400 1 Cl pz 131 1.201347 6 C py
15 -1.050169 1 Cl pz 54 -0.896029 2 C pz
160 0.890549 7 Cl px 127 -0.847515 6 C py
Vector 150 Occ=0.000000D+00 E= 2.320287D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.229590 2 C s 129 -2.229669 6 C s
83 -1.327002 3 C pz 82 1.249078 3 C py
99 -0.934291 4 H s 109 0.935156 5 H s
183 0.846500 8 H s 213 -0.847394 11 H s
171 0.811095 7 Cl dxy 49 0.765431 2 C py
Vector 151 Occ=0.000000D+00 E= 2.355799D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.148400 2 C s 129 -2.145141 6 C s
52 1.460004 2 C px 132 1.250919 6 C pz
184 -0.980622 8 H s 214 0.979263 11 H s
185 -0.896720 8 H s 215 0.895650 11 H s
48 0.855573 2 C px 30 -0.823588 1 Cl dyz
Vector 152 Occ=0.000000D+00 E= 2.374931D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.517350 3 C s 76 4.251795 3 C s
51 -4.060617 2 C s 129 -4.066719 6 C s
72 -2.112194 3 C s 78 -1.558636 3 C py
97 1.334435 4 H s 107 1.333458 5 H s
95 -1.305389 3 C dzz 30 1.221541 1 Cl dyz
Vector 153 Occ=0.000000D+00 E= 2.420995D+00
MO Center= 9.3D-02, -1.3D-01, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.971007 3 C s 76 -3.727601 3 C s
47 2.494283 2 C s 125 2.494659 6 C s
51 -1.810500 2 C s 129 -1.807033 6 C s
6 -1.346415 1 Cl s 150 -1.347010 7 Cl s
22 -1.172710 1 Cl s 166 -1.175343 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.532204D+00
MO Center= 7.0D-02, -1.1D-01, -8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.511581 1 Cl s 150 -4.455575 7 Cl s
47 -3.428029 2 C s 125 3.410233 6 C s
51 -2.800620 2 C s 129 2.748556 6 C s
50 1.792333 2 C pz 127 -1.467127 6 C py
35 -1.162586 1 Cl dyy 185 1.134645 8 H s
Vector 155 Occ=0.000000D+00 E= 2.546330D+00
MO Center= 1.7D-01, -2.1D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.151535 7 Cl s 6 4.093224 1 Cl s
129 -3.868747 6 C s 51 -3.834277 2 C s
22 2.030152 1 Cl s 166 2.032085 7 Cl s
50 1.614295 2 C pz 213 -1.176226 11 H s
183 -1.163946 8 H s 21 1.098256 1 Cl pz
Vector 156 Occ=0.000000D+00 E= 2.579691D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.738270 3 C s 193 2.871738 9 H s
203 2.878765 10 H s 80 -2.771618 3 C s
6 -2.356171 1 Cl s 150 -2.353727 7 Cl s
48 1.417650 2 C px 127 -1.356586 6 C py
72 -1.325631 3 C s 51 1.183456 2 C s
Vector 157 Occ=0.000000D+00 E= 2.613761D+00
MO Center= -2.7D-01, 3.8D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.163322 6 C s 47 4.140482 2 C s
150 2.094905 7 Cl s 6 -2.077890 1 Cl s
213 2.024154 11 H s 183 -2.010719 8 H s
97 -1.748114 4 H s 107 1.748737 5 H s
78 1.731933 3 C py 79 -1.682297 3 C pz
Vector 158 Occ=0.000000D+00 E= 2.632250D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.894127 3 C s 51 -6.529114 2 C s
129 -6.532278 6 C s 76 -4.493006 3 C s
47 3.397709 2 C s 125 3.389040 6 C s
183 -2.852311 8 H s 213 -2.846865 11 H s
97 2.498308 4 H s 107 2.500584 5 H s
Vector 159 Occ=0.000000D+00 E= 2.688594D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.708549 2 C s 129 -4.707914 6 C s
193 3.342038 9 H s 203 -3.334650 10 H s
48 2.365297 2 C px 97 -1.721485 4 H s
107 1.726299 5 H s 43 -1.581946 2 C s
121 1.583521 6 C s 127 1.568482 6 C py
Vector 160 Occ=0.000000D+00 E= 2.767933D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.142038 5 H s 97 2.106315 4 H s
80 2.011936 3 C s 203 1.486092 10 H s
193 1.453868 9 H s 76 -1.421579 3 C s
51 1.329198 2 C s 129 1.328877 6 C s
47 -1.205368 2 C s 125 -1.203237 6 C s
Vector 161 Occ=0.000000D+00 E= 2.773589D+00
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.228696 4 H s 107 -2.195120 5 H s
79 2.077912 3 C pz 193 1.548499 9 H s
203 -1.526779 10 H s 6 1.232812 1 Cl s
150 -1.233791 7 Cl s 78 -1.164111 3 C py
199 0.779825 9 H px 43 -0.739363 2 C s
Vector 162 Occ=0.000000D+00 E= 2.839041D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.071297 2 C s 129 -3.072019 6 C s
47 3.006197 2 C s 125 -3.013189 6 C s
48 2.657013 2 C px 183 -2.619886 8 H s
213 2.617937 11 H s 193 2.048468 9 H s
203 -2.049551 10 H s 97 1.984388 4 H s
Vector 163 Occ=0.000000D+00 E= 2.899799D+00
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.270647 3 C s 193 -1.973539 9 H s
203 -1.978018 10 H s 47 1.661253 2 C s
125 1.660272 6 C s 51 -1.000480 2 C s
129 -1.001957 6 C s 76 0.878099 3 C s
98 -0.712061 4 H s 108 -0.710885 5 H s
Vector 164 Occ=0.000000D+00 E= 3.069338D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.042774 4 H s 107 -2.037519 5 H s
79 2.004412 3 C pz 193 -1.765722 9 H s
203 1.765668 10 H s 128 -1.471841 6 C pz
132 1.253741 6 C pz 83 -1.142556 3 C pz
48 -1.129778 2 C px 78 -1.127096 3 C py
Vector 165 Occ=0.000000D+00 E= 3.081272D+00
MO Center= -3.2D-01, 4.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.108377 11 H s 183 2.095547 8 H s
128 1.186512 6 C pz 141 1.113155 6 C dxz
22 -1.014437 1 Cl s 166 -1.014443 7 Cl s
76 -1.002072 3 C s 52 0.924579 2 C px
64 -0.883770 2 C dyy 125 -0.873794 6 C s
Vector 166 Occ=0.000000D+00 E= 3.143916D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.222268 3 C s 80 3.168125 3 C s
125 -2.919014 6 C s 47 -2.894102 2 C s
51 -2.057708 2 C s 129 -2.046716 6 C s
107 1.284946 5 H s 97 1.278197 4 H s
78 -1.173712 3 C py 126 1.064177 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150698D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.049448 2 C s 125 -2.017848 6 C s
50 1.728640 2 C pz 77 1.444783 3 C px
126 1.320045 6 C px 78 1.133724 3 C py
82 -1.023258 3 C py 128 1.024265 6 C pz
81 -0.989219 3 C px 46 0.883324 2 C pz
Vector 168 Occ=0.000000D+00 E= 3.190931D+00
MO Center= -2.5D-01, 2.9D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.434799 3 C s 50 -1.733032 2 C pz
129 -1.728422 6 C s 51 -1.683041 2 C s
46 -1.531714 2 C pz 18 -1.355587 1 Cl pz
43 -1.234005 2 C s 121 -1.220361 6 C s
126 1.219964 6 C px 123 -1.133619 6 C py
Vector 169 Occ=0.000000D+00 E= 3.194183D+00
MO Center= -2.3D-01, 3.6D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.605405 6 C py 77 -1.522411 3 C px
49 -1.511301 2 C py 183 -1.480775 8 H s
213 1.437050 11 H s 18 -1.400619 1 Cl pz
126 -1.333193 6 C px 50 -1.200706 2 C pz
123 1.173181 6 C py 150 1.151810 7 Cl s
Vector 170 Occ=0.000000D+00 E= 3.267690D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.835636 2 C s 125 -3.829222 6 C s
193 2.932419 9 H s 203 -2.932994 10 H s
43 -2.622815 2 C s 121 2.620716 6 C s
183 2.328639 8 H s 213 -2.325071 11 H s
61 -2.284003 2 C dxx 126 2.093690 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280112D+00
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.348941 3 C s 80 -3.784957 3 C s
51 3.070814 2 C s 129 3.079415 6 C s
47 -2.659930 2 C s 125 -2.668101 6 C s
78 -1.590022 3 C py 62 -1.333001 2 C dxy
49 -1.226304 2 C py 126 1.226926 6 C px
Vector 172 Occ=0.000000D+00 E= 3.302527D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.314140 2 C s 125 -2.305927 6 C s
78 1.624257 3 C py 140 1.366858 6 C dxy
65 1.259597 2 C dyz 77 1.214117 3 C px
79 -1.145248 3 C pz 97 -1.136696 4 H s
107 1.133755 5 H s 75 -1.078884 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.323546D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.802080 3 C s 51 -2.520366 2 C s
129 -2.508174 6 C s 94 -1.265426 3 C dyz
48 1.110564 2 C px 126 -1.089862 6 C px
76 -0.980777 3 C s 141 -0.920427 6 C dxz
78 0.892429 3 C py 62 0.847887 2 C dxy
Vector 174 Occ=0.000000D+00 E= 3.336508D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.250358 2 C s 129 -4.251157 6 C s
79 -1.905885 3 C pz 81 1.501851 3 C px
47 -1.450410 2 C s 125 1.449437 6 C s
141 -1.420865 6 C dxz 49 -1.258047 2 C py
77 -1.220717 3 C px 126 -1.056272 6 C px
Vector 175 Occ=0.000000D+00 E= 3.381618D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.384920 2 C s 129 -3.390045 6 C s
193 2.106745 9 H s 203 -2.098450 10 H s
77 -2.015581 3 C px 79 -1.768095 3 C pz
128 1.655687 6 C pz 124 1.610755 6 C pz
183 -1.513195 8 H s 213 1.498840 11 H s
Vector 176 Occ=0.000000D+00 E= 3.395521D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.471877 3 C s 213 1.896593 11 H s
183 1.887064 8 H s 80 1.715057 3 C s
72 -1.580879 3 C s 97 1.395839 4 H s
107 1.402516 5 H s 128 1.333014 6 C pz
44 -1.202456 2 C px 95 -1.196207 3 C dzz
Vector 177 Occ=0.000000D+00 E= 3.423392D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.865813 3 C px 183 -2.527533 8 H s
213 2.524148 11 H s 47 2.380954 2 C s
125 -2.385007 6 C s 78 2.002149 3 C py
94 -1.554781 3 C dyz 90 1.496390 3 C dxx
43 1.470639 2 C s 121 -1.467877 6 C s
Vector 178 Occ=0.000000D+00 E= 3.437464D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.019077 3 C s 126 2.421449 6 C px
49 -2.057678 2 C py 72 2.027424 3 C s
51 1.840917 2 C s 97 -1.820075 4 H s
107 -1.819669 5 H s 129 1.827728 6 C s
65 -1.680863 2 C dyz 47 -1.600990 2 C s
Vector 179 Occ=0.000000D+00 E= 3.487337D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.999030 3 C dxy 80 2.212180 3 C s
76 1.603223 3 C s 85 -1.554488 3 C dxy
140 1.504899 6 C dxy 47 -1.495061 2 C s
125 -1.497357 6 C s 65 -1.205405 2 C dyz
94 -1.015753 3 C dyz 50 -0.876214 2 C pz
Vector 180 Occ=0.000000D+00 E= 3.502860D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.967205 3 C dxz 97 2.045678 4 H s
107 2.033412 5 H s 72 -1.952290 3 C s
93 -1.806231 3 C dyy 141 1.522707 6 C dxz
43 -1.315885 2 C s 121 -1.317223 6 C s
86 -1.254362 3 C dxz 193 1.258005 9 H s
Vector 181 Occ=0.000000D+00 E= 3.512225D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.237754 2 C s 129 -4.239630 6 C s
203 -1.695310 10 H s 193 1.684696 9 H s
47 -1.524380 2 C s 125 1.525648 6 C s
140 1.455924 6 C dxy 63 -1.401522 2 C dxz
141 1.130827 6 C dxz 61 -1.124364 2 C dxx
Vector 182 Occ=0.000000D+00 E= 3.572178D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.719260 4 H s 107 -3.727755 5 H s
51 2.592380 2 C s 129 -2.595716 6 C s
75 2.528998 3 C pz 47 -2.229662 2 C s
125 2.230054 6 C s 92 -2.175102 3 C dxz
93 -1.920024 3 C dyy 95 1.864101 3 C dzz
Vector 183 Occ=0.000000D+00 E= 3.591245D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.174427 9 H s 203 3.176136 10 H s
95 -2.347280 3 C dzz 61 -2.278811 2 C dxx
94 2.285305 3 C dyz 72 -2.160068 3 C s
143 -2.156187 6 C dyz 76 1.986122 3 C s
48 1.860173 2 C px 141 -1.675545 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.693846D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.179813 3 C s 51 -5.111345 2 C s
129 -5.113624 6 C s 122 -1.195503 6 C px
98 -1.167143 4 H s 108 -1.167253 5 H s
130 1.080624 6 C px 91 -1.060668 3 C dxy
45 1.054959 2 C py 74 1.000608 3 C py
Vector 185 Occ=0.000000D+00 E= 3.763970D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.576904 3 C s 51 -1.981024 2 C s
129 -1.967942 6 C s 76 1.014898 3 C s
63 0.578886 2 C dxz 47 -0.558338 2 C s
217 0.556278 11 H py 57 -0.552673 2 C dxz
125 -0.547496 6 C s 198 -0.527368 9 H pz
Vector 186 Occ=0.000000D+00 E= 3.769781D+00
MO Center= -2.0D-01, 3.0D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.755362 6 C s 51 1.717867 2 C s
125 -1.520416 6 C s 47 1.504811 2 C s
128 1.457468 6 C pz 48 1.358845 2 C px
79 -1.280279 3 C pz 52 1.094156 2 C px
214 0.910094 11 H s 184 -0.903506 8 H s
Vector 187 Occ=0.000000D+00 E= 3.786972D+00
MO Center= -4.9D-01, 6.6D-01, 4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.062695 2 C s 125 -1.061383 6 C s
141 -0.818542 6 C dxz 79 -0.710089 3 C pz
62 0.613114 2 C dxy 124 -0.612629 6 C pz
140 -0.585962 6 C dxy 64 -0.562729 2 C dyy
102 -0.484214 4 H pz 6 -0.477056 1 Cl s
Vector 188 Occ=0.000000D+00 E= 3.828008D+00
MO Center= -5.9D-01, 8.2D-01, 5.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.229242 3 C s 51 -2.347341 2 C s
129 -2.342367 6 C s 76 -1.412235 3 C s
97 -1.180938 4 H s 107 -1.181995 5 H s
78 1.153226 3 C py 72 1.090645 3 C s
95 0.999469 3 C dzz 98 -0.955184 4 H s
Vector 189 Occ=0.000000D+00 E= 3.839607D+00
MO Center= -7.6D-01, 1.0D+00, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.325291 2 C s 129 -1.321376 6 C s
83 1.171616 3 C pz 193 -0.975464 9 H s
203 0.973967 10 H s 98 0.905272 4 H s
108 -0.903096 5 H s 78 -0.885959 3 C py
61 0.811104 2 C dxx 79 0.809537 3 C pz
Vector 190 Occ=0.000000D+00 E= 3.867465D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.960274 3 C s 129 -1.176951 6 C s
51 -1.170868 2 C s 6 -0.685328 1 Cl s
72 0.687957 3 C s 150 -0.686152 7 Cl s
97 -0.644756 4 H s 107 -0.645830 5 H s
128 0.602791 6 C pz 113 -0.563825 5 H px
Vector 191 Occ=0.000000D+00 E= 3.943056D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.652510 2 C s 129 -3.643328 6 C s
47 -1.757626 2 C s 125 1.755618 6 C s
79 -1.340693 3 C pz 48 -1.285712 2 C px
126 -1.244113 6 C px 81 1.129383 3 C px
6 1.091682 1 Cl s 150 -1.088064 7 Cl s
Vector 192 Occ=0.000000D+00 E= 3.950821D+00
MO Center= -3.9D-01, 3.8D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.136897 3 C s 50 -1.285918 2 C pz
72 -0.977139 3 C s 127 -0.899416 6 C py
51 0.779986 2 C s 6 -0.772210 1 Cl s
93 -0.712568 3 C dyy 150 -0.705029 7 Cl s
22 -0.665901 1 Cl s 107 0.664656 5 H s
Vector 193 Occ=0.000000D+00 E= 3.951895D+00
MO Center= -1.8D-01, 4.0D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.073175 6 C s 51 2.033850 2 C s
127 1.284951 6 C py 50 -1.245296 2 C pz
150 1.103418 7 Cl s 6 -1.053208 1 Cl s
47 0.808085 2 C s 125 -0.779721 6 C s
81 0.723701 3 C px 82 0.658244 3 C py
Vector 194 Occ=0.000000D+00 E= 4.013648D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.163260 3 C s 47 -2.222826 2 C s
125 -2.217163 6 C s 126 1.281480 6 C px
72 -1.157174 3 C s 78 -1.079124 3 C py
48 -0.980687 2 C px 93 -0.874923 3 C dyy
90 -0.800779 3 C dxx 77 0.785516 3 C px
Vector 195 Occ=0.000000D+00 E= 4.069487D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.590002 2 C s 129 -4.592070 6 C s
47 1.716246 2 C s 125 -1.713646 6 C s
22 -1.687497 1 Cl s 166 1.690463 7 Cl s
193 -1.414539 9 H s 203 1.417086 10 H s
122 -1.249558 6 C px 77 -1.057680 3 C px
Vector 196 Occ=0.000000D+00 E= 4.102402D+00
MO Center= -6.4D-01, 8.8D-01, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.273776 2 C s 129 -3.274107 6 C s
22 -1.622203 1 Cl s 166 1.624053 7 Cl s
6 1.206134 1 Cl s 150 -1.209839 7 Cl s
47 1.192591 2 C s 125 -1.193432 6 C s
73 -1.038939 3 C px 77 0.977447 3 C px
Vector 197 Occ=0.000000D+00 E= 4.116877D+00
MO Center= -6.3D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.907777 3 C s 76 3.506634 3 C s
78 -1.510833 3 C py 72 -1.347826 3 C s
6 -1.119604 1 Cl s 150 -1.120032 7 Cl s
77 1.105416 3 C px 51 -1.056444 2 C s
129 -1.054402 6 C s 95 -1.001381 3 C dzz
Vector 198 Occ=0.000000D+00 E= 4.316713D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.496616 1 Cl s 150 5.505405 7 Cl s
51 3.936397 2 C s 129 3.933193 6 C s
22 -3.853474 1 Cl s 166 -3.856332 7 Cl s
5 2.692850 1 Cl s 149 2.697197 7 Cl s
37 -2.093311 1 Cl dzz 179 -2.057924 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.401585D+00
MO Center= 2.3D-01, -3.4D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.746502 1 Cl s 150 -8.593821 7 Cl s
5 4.722375 1 Cl s 149 -4.640264 7 Cl s
32 -3.272423 1 Cl dxx 35 -3.258535 1 Cl dyy
176 3.207803 7 Cl dxx 37 -3.169109 1 Cl dzz
181 3.175461 7 Cl dzz 179 3.146708 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.406199D+00
MO Center= 3.5D-02, -2.3D-02, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.905659 7 Cl s 6 6.715768 1 Cl s
149 3.670188 7 Cl s 5 3.568805 1 Cl s
176 -2.586341 7 Cl dxx 181 -2.538722 7 Cl dzz
32 -2.521908 1 Cl dxx 35 -2.526562 1 Cl dyy
179 -2.512065 7 Cl dyy 37 -2.379515 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.652506D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.389262 2 C s 129 -5.403468 6 C s
22 -1.919086 1 Cl s 166 1.920362 7 Cl s
73 1.431977 3 C px 122 1.137431 6 C px
184 -1.003331 8 H s 214 1.006095 11 H s
77 0.969598 3 C px 45 0.948214 2 C py
Vector 202 Occ=0.000000D+00 E= 4.748691D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.907146 3 C s 51 -3.874843 2 C s
129 -3.860460 6 C s 76 -1.786874 3 C s
72 1.514929 3 C s 47 1.335525 2 C s
125 1.339681 6 C s 90 1.213853 3 C dxx
93 1.033698 3 C dyy 95 0.962117 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.851170D+00
MO Center= -2.6D-01, 3.0D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.001256 2 C px 129 -0.903757 6 C s
51 0.888455 2 C s 183 0.859527 8 H s
213 -0.852127 11 H s 124 -0.808447 6 C pz
132 0.769817 6 C pz 184 -0.767716 8 H s
214 0.754055 11 H s 135 -0.673616 6 C dxz
Vector 204 Occ=0.000000D+00 E= 4.864180D+00
MO Center= -3.0D-01, 4.7D-01, 3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.257983 3 C s 76 -1.022724 3 C s
44 -0.980902 2 C px 72 0.946968 3 C s
203 -0.940865 10 H s 193 -0.933718 9 H s
22 -0.919030 1 Cl s 166 -0.919793 7 Cl s
124 0.825092 6 C pz 93 0.784876 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.920630D+00
MO Center= -8.8D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.171569 2 C s 129 -2.170058 6 C s
75 1.198040 3 C pz 82 1.164831 3 C py
97 1.044086 4 H s 107 -1.043165 5 H s
98 -1.008259 4 H s 108 1.009372 5 H s
83 -0.994693 3 C pz 74 -0.869731 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590987D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.361237 2 C s 125 -6.311444 6 C s
43 4.267066 2 C s 121 -4.213573 6 C s
55 -2.272777 2 C dxx 58 -2.279806 2 C dyy
60 -2.283427 2 C dzz 136 2.256856 6 C dyy
138 2.259533 6 C dzz 133 2.242226 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598223D+00
MO Center= -3.3D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.186684 6 C s 47 4.098048 2 C s
121 4.090586 6 C s 43 4.030864 2 C s
76 3.628093 3 C s 72 3.316474 3 C s
133 -2.028006 6 C dxx 136 -2.001916 6 C dyy
138 -1.996739 6 C dzz 55 -1.974835 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.676160D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.552113 3 C s 72 5.073784 3 C s
47 -4.044586 2 C s 125 -4.031505 6 C s
87 -2.774564 3 C dyy 89 -2.781839 3 C dzz
84 -2.744886 3 C dxx 95 -2.612873 3 C dzz
93 -2.560507 3 C dyy 90 -2.476715 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416184D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.767531 1 Cl s 150 3.767831 7 Cl s
5 3.403901 1 Cl s 149 3.403588 7 Cl s
3 -2.222715 1 Cl s 147 -2.222589 7 Cl s
26 -1.851620 1 Cl dxx 29 -1.850003 1 Cl dyy
31 -1.858412 1 Cl dzz 170 -1.852859 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417695D+01
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.782908 1 Cl s 150 -3.783723 7 Cl s
5 3.459588 1 Cl s 149 -3.459683 7 Cl s
3 -2.222752 1 Cl s 147 2.222881 7 Cl s
26 -1.865015 1 Cl dxx 29 -1.866996 1 Cl dyy
31 -1.870236 1 Cl dzz 170 1.866209 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581149D+01
MO Center= 2.7D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.149425 7 Cl pz 153 2.132175 7 Cl pz
11 2.117629 1 Cl py 8 2.100582 1 Cl py
159 -1.531025 7 Cl pz 14 -1.507920 1 Cl py
10 -1.177417 1 Cl px 7 -1.167985 1 Cl px
154 -0.904661 7 Cl px 151 -0.897334 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.587198D+01
MO Center= 2.7D-01, -3.8D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.402523 1 Cl py 8 2.384390 1 Cl py
156 -1.857304 7 Cl pz 153 -1.843365 7 Cl pz
14 -1.717280 1 Cl py 154 1.553300 7 Cl px
151 1.541507 7 Cl px 159 1.328200 7 Cl pz
157 -1.109708 7 Cl px 17 0.945304 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598646D+01
MO Center= 2.7D-01, -3.8D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.405216 1 Cl px 7 2.389646 1 Cl px
13 -1.735500 1 Cl px 155 1.613367 7 Cl py
152 1.603042 7 Cl py 154 1.547211 7 Cl px
151 1.537064 7 Cl px 158 -1.165487 7 Cl py
157 -1.115346 7 Cl px 16 0.988775 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.600383D+01
MO Center= 2.8D-01, -3.8D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.799864 3 C s 154 -2.087906 7 Cl px
10 2.067207 1 Cl px 151 -2.074475 7 Cl px
7 2.054034 1 Cl px 157 1.505393 7 Cl px
13 -1.492016 1 Cl px 22 -1.268806 1 Cl s
166 -1.268570 7 Cl s 11 1.221427 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.693943D+01
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.458301 1 Cl pz 12 2.452104 1 Cl pz
152 2.056257 7 Cl py 155 2.050978 7 Cl py
15 -1.918803 1 Cl pz 158 -1.606402 7 Cl py
18 1.431637 1 Cl pz 161 1.205221 7 Cl py
153 -1.102731 7 Cl pz 156 -1.099874 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.724606D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.530619 1 Cl pz 12 2.518150 1 Cl pz
15 -2.005435 1 Cl pz 47 -1.968195 2 C s
125 1.971127 6 C s 152 -1.882601 7 Cl py
155 -1.873025 7 Cl py 18 1.551090 1 Cl pz
158 1.495802 7 Cl py 153 1.300089 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.475827D+01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.571077 3 C s 47 4.205822 2 C s
125 4.208959 6 C s 72 3.620948 3 C s
43 3.402143 2 C s 121 3.404153 6 C s
68 -2.722400 3 C s 39 -2.533012 2 C s
117 -2.534402 6 C s 90 -1.781252 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498377D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.537498 2 C s 125 -7.539319 6 C s
43 3.563921 2 C s 121 -3.563500 6 C s
39 -3.192910 2 C s 117 3.193109 6 C s
61 -2.426132 2 C dxx 142 2.399974 6 C dyy
66 -2.266094 2 C dzz 144 2.214665 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.546374D+01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.788558 3 C s 47 -5.547421 2 C s
125 -5.541515 6 C s 72 3.792351 3 C s
68 -3.635652 3 C s 95 -2.753969 3 C dzz
93 -2.698927 3 C dyy 90 -2.617250 3 C dxx
87 -2.226644 3 C dyy 89 -2.232299 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211386D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.399526 1 Cl s 146 1.399151 7 Cl s
3 -1.248643 1 Cl s 147 -1.248309 7 Cl s
1 -1.099887 1 Cl s 145 -1.099592 7 Cl s
6 0.849084 1 Cl s 150 0.848975 7 Cl s
5 0.761244 1 Cl s 149 0.761010 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211515D+02
MO Center= 2.8D-01, -3.8D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.399252 1 Cl s 146 -1.399627 7 Cl s
3 -1.248798 1 Cl s 147 1.249134 7 Cl s
1 -1.099613 1 Cl s 145 1.099908 7 Cl s
6 0.848454 1 Cl s 150 -0.848818 7 Cl s
5 0.773952 1 Cl s 149 -0.774132 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 0.999 0.999 1.000 0.999 0.999 0.858 0.857 0.858
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.858 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.994 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.986 0.990 0.977 0.983 0.981 0.976 0.750 0.744 1.000 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.993 0.994 1.000 0.997 0.997 0.998 0.999 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 44 43 45 46 47 48 49 50
overlap 0.999 0.998 0.999 0.999 0.968 0.950 0.967 0.949 0.995 0.997
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.998 0.996 0.997 0.996 0.995 0.999 0.999 0.996 0.998 0.999
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 71 69
overlap 0.960 0.960 0.998 0.999 0.991 0.987 0.983 0.978 0.982 0.935
alpha 71 72 73 74 75 76 77 78 79 80
beta 72 70 73 74 75 76 77 78 79 80
overlap 0.933 0.985 0.980 0.988 0.983 0.988 0.975 0.990 0.983 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.912 0.914 0.997 0.997 0.997 0.999 0.999 0.997 0.999 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.999 0.997 0.997 0.999 0.999 0.999 0.881 0.882 0.997 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 0.999 1.000 0.999 1.000 0.999 1.000 1.000 0.995 0.995 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 132 131 133 134 135 136 137 138 139 140
overlap 0.977 0.977 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.990
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.979 0.988 0.977 0.993 0.996 0.998 0.998 0.999 0.997 0.998
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.997 0.994 0.995 1.000 1.000 0.999 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.998 1.000 0.999 0.999 0.999 1.000 0.999 0.998 0.998
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.998 0.999 0.998
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.997 1.000 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7527 (Exact = 0.7500)
center of mass
--------------
x = 0.04376320 y = -0.05974822 z = -0.03856315
moments of inertia (a.u.)
------------------
918.563743511013 76.690237051394 -473.479553893451
76.690237051394 1271.759918859271 23.729699520045
-473.479553893451 23.729699520045 657.267182687226
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.374469 0.025003 0.324402 -0.723875
1 0 1 0 0.513057 -0.039994 -0.449875 1.002926
1 0 0 1 0.330591 -0.022471 -0.286719 0.639780
2 2 0 0 -23.901962 -149.901013 -143.704234 269.703285
2 1 1 0 0.466252 17.374245 16.511220 -33.419213
2 1 0 1 2.586284 -116.071279 -110.832435 229.489997
2 0 2 0 -26.955008 -60.616918 -58.155235 91.817146
2 0 1 1 0.728506 3.041780 2.512620 -4.825893
2 0 0 2 -25.024267 -207.691092 -198.173691 380.840516
Line search:
step= 1.00 grad=-2.9D-04 hess= 4.1D-05 energy= -1037.575392 mode=downhill
new step= 3.53 predicted energy= -1037.575653
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.82008784 -0.08680219 -1.91096725
2 C 6.0000 -1.29378848 -0.16944555 -0.20460273
3 C 6.0000 -0.68321632 0.93613154 0.60270716
4 H 1.0000 -0.95891159 1.91305985 0.18307978
5 H 1.0000 -1.08867169 0.89246454 1.62299403
6 C 6.0000 0.81180099 0.83034181 0.63035346
7 Cl 17.0000 1.35788103 -0.65036665 1.43575123
8 H 1.0000 -0.95993291 -1.16105990 0.14763742
9 H 1.0000 -2.38855673 -0.21376400 -0.20751916
10 H 1.0000 1.34161380 1.64760848 1.13039363
11 H 1.0000 1.23388507 0.78588984 -0.38917102
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 279.8634397825
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2648172786 1.7281454118 1.0950768003
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 560.3
Time prior to 1st pass: 560.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5744589088 -1.32D+03 4.29D-04 1.31D-03 573.2
4.74D-04 1.24D-03
d= 0,ls=0.0,diis 2 -1037.5755141583 -1.06D-03 1.23D-04 5.88D-05 584.3
9.24D-05 5.73D-05
d= 0,ls=0.0,diis 3 -1037.5755456136 -3.15D-05 5.56D-05 4.05D-05 597.0
5.33D-05 4.02D-05
d= 0,ls=0.0,diis 4 -1037.5755715983 -2.60D-05 1.95D-05 1.76D-06 609.9
4.47D-05 2.09D-06
d= 0,ls=0.0,diis 5 -1037.5755756015 -4.00D-06 1.08D-05 4.71D-06 622.4
2.53D-05 5.35D-06
d= 0,ls=0.0,diis 6 -1037.5755811704 -5.57D-06 8.70D-06 8.22D-07 634.3
2.36D-05 9.92D-07
d= 0,ls=0.0,diis 7 -1037.5755847021 -3.53D-06 2.01D-05 2.73D-07 645.5
6.22D-05 3.69D-07
d= 0,ls=0.0,diis 8 -1037.5755900264 -5.32D-06 1.30D-05 1.44D-07 655.8
4.04D-05 1.50D-07
d= 0,ls=0.0,diis 9 -1037.5755912540 -1.23D-06 2.14D-06 6.69D-09 665.9
5.49D-06 5.18D-09
d= 0,ls=0.0,diis 10 -1037.5755912864 -3.23D-08 3.85D-07 1.22D-09 675.3
1.19D-06 9.40D-10
Total DFT energy = -1037.575591286374
One electron energy = -1972.236579211861
Coulomb energy = 729.017365501610
Exchange-Corr. energy = -74.219817358648
Nuclear repulsion energy = 279.863439782525
Numeric. integr. density = 57.000017127097
Total iterative time = 115.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019740D+02
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 3.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653834 7 Cl s 145 0.411793 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019740D+02
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 3.4D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653834 1 Cl s 1 0.411793 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050184D+01
MO Center= -1.3D+00, -1.7D-01, -2.0D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.564967 2 C s 39 0.455173 2 C s
47 0.058535 2 C s
Vector 4 Occ=1.000000D+00 E=-1.050178D+01
MO Center= 8.1D-01, 8.3D-01, 6.3D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.564967 6 C s 117 0.455172 6 C s
125 0.058364 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044497D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565118 3 C s 68 0.455083 3 C s
76 0.065214 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781074D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609554 7 Cl s 147 0.503590 7 Cl s
146 -0.328128 7 Cl s 145 -0.121810 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.781046D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609554 1 Cl s 3 0.503591 1 Cl s
2 -0.328128 1 Cl s 1 -0.121810 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515883D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.972574 7 Cl py 153 0.744931 7 Cl pz
155 0.261113 7 Cl py 156 0.199982 7 Cl pz
151 -0.124256 7 Cl px 158 0.042297 7 Cl py
154 -0.033362 7 Cl px 159 0.032123 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.515862D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034968 1 Cl px 8 -0.607687 1 Cl py
10 0.277856 1 Cl px 9 -0.275357 1 Cl pz
11 -0.163142 1 Cl py 12 -0.073936 1 Cl pz
13 0.044857 1 Cl px 14 -0.026281 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515239D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.956786 7 Cl pz 152 -0.686655 7 Cl py
151 0.358885 7 Cl px 156 0.256874 7 Cl pz
155 -0.184364 7 Cl py 154 0.096357 7 Cl px
159 0.041629 7 Cl pz 158 -0.030158 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515208D+00
MO Center= -8.2D-01, -8.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.177079 1 Cl pz 8 -0.343014 1 Cl py
12 0.316029 1 Cl pz 7 0.112076 1 Cl px
11 -0.092087 1 Cl py 15 0.051433 1 Cl pz
10 0.030082 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505751D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.171619 7 Cl px 152 0.313799 7 Cl py
154 0.314473 7 Cl px 153 -0.214269 7 Cl pz
155 0.084227 7 Cl py 156 -0.057511 7 Cl pz
157 0.050152 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.505724D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.014852 1 Cl py 7 0.657889 1 Cl px
11 0.272395 1 Cl py 9 0.233094 1 Cl pz
10 0.176584 1 Cl px 12 0.062565 1 Cl pz
14 0.043441 1 Cl py 13 0.028163 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.139190D+00
MO Center= 1.4D-02, -5.2D-03, 9.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.395222 7 Cl s 5 0.390410 1 Cl s
148 -0.214970 7 Cl s 4 -0.212340 1 Cl s
121 0.194691 6 C s 43 0.192919 2 C s
72 0.145860 3 C s 150 0.119533 7 Cl s
6 0.117989 1 Cl s 147 -0.115802 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.114376D+00
MO Center= 1.2D-01, -1.8D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.471608 1 Cl s 149 -0.467381 7 Cl s
4 -0.256041 1 Cl s 148 0.253748 7 Cl s
43 0.159575 2 C s 121 -0.157560 6 C s
6 0.148235 1 Cl s 150 -0.146947 7 Cl s
3 -0.138061 1 Cl s 147 0.136820 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.006251D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.333341 1 Cl s 149 0.333285 7 Cl s
72 -0.325303 3 C s 4 -0.179515 1 Cl s
148 -0.179486 7 Cl s 43 -0.169157 2 C s
121 -0.169043 6 C s 6 0.121294 1 Cl s
150 0.121290 7 Cl s 68 0.118173 3 C s
Vector 17 Occ=1.000000D+00 E=-9.137252D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.314967 2 C s 121 -0.315015 6 C s
5 -0.244511 1 Cl s 149 0.244786 7 Cl s
4 0.132276 1 Cl s 148 -0.132421 7 Cl s
6 -0.109495 1 Cl s 150 0.109605 7 Cl s
39 -0.104650 2 C s 117 0.104673 6 C s
Vector 18 Occ=1.000000D+00 E=-8.252027D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268788 3 C s 43 -0.209487 2 C s
121 -0.209235 6 C s 5 0.160350 1 Cl s
149 0.160414 7 Cl s 76 0.132329 3 C s
122 -0.101393 6 C px 18 -0.095185 1 Cl pz
45 0.094028 2 C py 68 -0.094304 3 C s
Vector 19 Occ=1.000000D+00 E=-7.260770D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180785 2 C px 80 -0.172826 3 C s
193 -0.146118 9 H s 203 -0.146333 10 H s
16 0.128066 1 Cl px 40 0.124382 2 C px
124 -0.118097 6 C pz 123 -0.110507 6 C py
48 0.103338 2 C px 74 -0.099573 3 C py
Vector 20 Occ=1.000000D+00 E=-7.167372D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.157664 3 C pz 124 0.147323 6 C pz
45 -0.140647 2 C py 51 0.134227 2 C s
129 -0.134123 6 C s 18 -0.123859 1 Cl pz
183 0.122840 8 H s 213 -0.123024 11 H s
160 -0.119245 7 Cl px 161 0.114318 7 Cl py
Vector 21 Occ=1.000000D+00 E=-6.740897D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.220375 1 Cl pz 162 0.183117 7 Cl pz
161 -0.156180 7 Cl py 123 0.154364 6 C py
9 -0.138727 1 Cl pz 73 0.131631 3 C px
46 -0.127754 2 C pz 150 0.116700 7 Cl s
6 -0.115978 1 Cl s 45 -0.114611 2 C py
Vector 22 Occ=1.000000D+00 E=-6.591818D-01
MO Center= 4.5D-02, -6.5D-02, -4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.246413 7 Cl py 18 0.230356 1 Cl pz
152 -0.153287 7 Cl py 9 -0.144625 1 Cl pz
124 0.140037 6 C pz 46 -0.129430 2 C pz
160 -0.126455 7 Cl px 45 0.125550 2 C py
16 -0.123421 1 Cl px 183 -0.114307 8 H s
Vector 23 Occ=1.000000D+00 E=-6.340205D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.209814 1 Cl px 44 0.174954 2 C px
122 0.166172 6 C px 73 -0.148689 3 C px
48 0.136060 2 C px 160 0.135551 7 Cl px
7 -0.127208 1 Cl px 161 0.121414 7 Cl py
162 0.118525 7 Cl pz 193 -0.116175 9 H s
Vector 24 Occ=1.000000D+00 E=-6.151914D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.248496 7 Cl pz 17 0.193965 1 Cl py
18 -0.188647 1 Cl pz 153 -0.151210 7 Cl pz
74 -0.142455 3 C py 80 -0.122942 3 C s
97 -0.120158 4 H s 107 -0.120046 5 H s
9 0.117717 1 Cl pz 8 -0.117119 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.835131D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.209790 7 Cl py 75 -0.188485 3 C pz
18 -0.174747 1 Cl pz 97 0.174018 4 H s
107 -0.174108 5 H s 51 0.147930 2 C s
129 -0.147981 6 C s 74 0.143474 3 C py
79 -0.143638 3 C pz 71 -0.129840 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.583326D-01
MO Center= 1.1D-01, -1.5D-01, -9.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.336031 7 Cl pz 16 0.271526 1 Cl px
17 -0.234732 1 Cl py 153 -0.200131 7 Cl pz
165 0.193118 7 Cl pz 7 -0.160185 1 Cl px
19 0.160567 1 Cl px 161 0.151136 7 Cl py
159 0.150283 7 Cl pz 8 0.139163 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.474596D-01
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.504251 3 C s 16 -0.354849 1 Cl px
160 0.333107 7 Cl px 7 0.211476 1 Cl px
19 -0.212065 1 Cl px 151 -0.198672 7 Cl px
163 0.197526 7 Cl px 161 0.181072 7 Cl py
13 -0.158964 1 Cl px 17 -0.152305 1 Cl py
Vector 28 Occ=1.000000D+00 E=-5.418782D-01
MO Center= 5.2D-02, -7.2D-02, -4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.328336 1 Cl py 162 0.270520 7 Cl pz
160 -0.195733 7 Cl px 8 -0.193487 1 Cl py
20 0.190911 1 Cl py 153 -0.158734 7 Cl pz
165 0.155316 7 Cl pz 14 0.144986 1 Cl py
16 -0.129518 1 Cl px 183 0.123307 8 H s
Vector 29 Occ=1.000000D+00 E=-5.334667D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.363173 7 Cl px 17 0.322636 1 Cl py
163 0.220497 7 Cl px 151 -0.216363 7 Cl px
16 0.205539 1 Cl px 20 0.193969 1 Cl py
8 -0.191598 1 Cl py 157 0.162742 7 Cl px
14 0.143900 1 Cl py 19 0.127352 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.779895D-01
MO Center= -2.5D-02, -4.3D-02, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.666020 2 C s 129 1.610870 6 C s
80 -1.206777 3 C s 22 -1.131517 1 Cl s
166 -1.082617 7 Cl s 47 0.687289 2 C s
125 0.667709 6 C s 54 -0.482655 2 C pz
131 -0.450135 6 C py 21 -0.408923 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.727863D-01
MO Center= 6.8D-02, -1.4D-02, 4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.149883 6 C s 51 1.060035 2 C s
166 1.023871 7 Cl s 22 -0.963564 1 Cl s
54 -0.463295 2 C pz 125 -0.424429 6 C s
131 0.394358 6 C py 47 0.387180 2 C s
21 -0.366303 1 Cl pz 25 -0.356044 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.454371D-01
MO Center= -2.0D-01, 2.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.169936 3 C s 76 0.782132 3 C s
185 -0.710219 8 H s 215 -0.709447 11 H s
195 -0.521152 9 H s 205 -0.519746 10 H s
53 -0.471007 2 C py 99 -0.424847 4 H s
109 -0.423963 5 H s 131 0.411849 6 C py
Vector 33 Occ=0.000000D+00 E=-1.192169D-01
MO Center= -2.7D-01, 5.0D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.511633 3 C s 129 -1.860905 6 C s
215 1.481195 11 H s 109 -1.143722 5 H s
51 -0.928512 2 C s 195 -0.887854 9 H s
52 -0.623291 2 C px 76 0.625220 3 C s
125 -0.551673 6 C s 82 -0.533135 3 C py
Vector 34 Occ=0.000000D+00 E=-1.191361D-01
MO Center= -3.7D-01, 3.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.792934 3 C s 51 1.655170 2 C s
185 -1.387950 8 H s 99 1.249382 4 H s
205 0.873191 10 H s 83 0.716648 3 C pz
109 -0.507018 5 H s 47 0.499740 2 C s
98 0.477663 4 H s 130 -0.470522 6 C px
Vector 35 Occ=0.000000D+00 E=-1.065789D-01
MO Center= -5.4D-01, 7.3D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.522903 9 H s 205 -1.521787 10 H s
131 1.376126 6 C py 99 1.120703 4 H s
109 -1.124509 5 H s 52 1.024607 2 C px
82 -1.018706 3 C py 81 -0.972888 3 C px
54 -0.911135 2 C pz 22 -0.674461 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.969363D-02
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.878429 9 H s 205 1.882722 10 H s
99 -1.465992 4 H s 109 -1.462959 5 H s
52 1.236448 2 C px 51 1.094659 2 C s
129 1.085409 6 C s 82 1.074803 3 C py
131 -1.035050 6 C py 185 -0.847952 8 H s
Vector 37 Occ=0.000000D+00 E=-8.103802D-02
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.780932 3 C s 51 -11.487555 2 C s
129 -11.503487 6 C s 130 2.975519 6 C px
82 -2.868675 3 C py 53 -2.372922 2 C py
76 2.322462 3 C s 52 -2.175427 2 C px
81 2.095052 3 C px 83 -1.842348 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.499765D-02
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.231615 8 H s 215 -2.230375 11 H s
99 1.384870 4 H s 109 -1.386797 5 H s
195 -1.150785 9 H s 205 1.154893 10 H s
54 -1.132751 2 C pz 132 -0.981000 6 C pz
22 -0.862750 1 Cl s 166 0.851269 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.305774D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.959516 2 C s 129 -4.941798 6 C s
130 2.840680 6 C px 53 2.384875 2 C py
83 1.972330 3 C pz 52 1.802809 2 C px
99 1.654861 4 H s 109 -1.652040 5 H s
81 1.240723 3 C px 22 -1.132538 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.349557D-02
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.494840 3 C s 22 -2.303076 1 Cl s
166 -2.306953 7 Cl s 82 -1.582861 3 C py
54 -1.418628 2 C pz 51 1.229913 2 C s
129 1.230105 6 C s 131 -1.226569 6 C py
81 1.156440 3 C px 25 -1.053477 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.158435D-02
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.921546 2 C s 129 -4.929522 6 C s
22 -2.491855 1 Cl s 166 2.477120 7 Cl s
52 2.277227 2 C px 131 2.175950 6 C py
99 -2.150303 4 H s 109 2.148101 5 H s
81 -2.043019 3 C px 185 -2.031490 8 H s
Vector 42 Occ=0.000000D+00 E=-3.676423D-02
MO Center= 5.9D-01, -8.1D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.837524 7 Cl s 22 1.811587 1 Cl s
25 1.543410 1 Cl pz 167 -1.263925 7 Cl px
52 -1.244091 2 C px 195 -1.118589 9 H s
205 -1.120445 10 H s 80 -0.961395 3 C s
131 0.926650 6 C py 168 0.902886 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.780833D-02
MO Center= -3.1D-03, 2.7D-02, 1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.234158 3 C s 129 -11.139762 6 C s
51 -10.614560 2 C s 130 3.926070 6 C px
82 -3.229652 3 C py 81 2.523924 3 C px
52 -2.356699 2 C px 54 -2.264059 2 C pz
53 -2.139736 2 C py 83 -2.036127 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.758165D-02
MO Center= 3.6D-01, -5.1D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.321579 2 C s 129 -9.716970 6 C s
81 4.835321 3 C px 53 3.695862 2 C py
130 3.026204 6 C px 83 2.779191 3 C pz
82 1.922590 3 C py 132 -1.915092 6 C pz
185 1.639357 8 H s 215 -1.619599 11 H s
Vector 45 Occ=0.000000D+00 E=-1.690569D-02
MO Center= -7.4D-01, 1.0D+00, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.400475 3 C s 166 2.075694 7 Cl s
22 2.061201 1 Cl s 76 -1.777625 3 C s
131 1.572659 6 C py 195 -1.449748 9 H s
205 -1.436520 10 H s 54 1.167177 2 C pz
52 -1.059141 2 C px 99 -0.924571 4 H s
Vector 46 Occ=0.000000D+00 E=-1.286391D-02
MO Center= -6.3D-02, 8.7D-02, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.898048 6 C s 131 1.882491 6 C py
51 1.869081 2 C s 52 1.752856 2 C px
23 -1.166731 1 Cl px 169 -1.063492 7 Cl pz
83 1.003719 3 C pz 22 -0.902950 1 Cl s
82 -0.897222 3 C py 166 0.898022 7 Cl s
Vector 47 Occ=0.000000D+00 E=-1.054782D-02
MO Center= -1.6D-01, 2.2D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.265786 3 C s 51 -7.569088 2 C s
129 -7.376738 6 C s 109 -1.987007 5 H s
99 -1.947610 4 H s 195 1.759543 9 H s
205 1.756953 10 H s 82 -1.651010 3 C py
81 1.182034 3 C px 83 -1.085246 3 C pz
Vector 48 Occ=0.000000D+00 E=-9.571822D-03
MO Center= -9.7D-02, 1.4D-01, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.698714 6 C s 51 4.483337 2 C s
53 2.550136 2 C py 132 -2.393026 6 C pz
22 -2.305112 1 Cl s 166 2.304256 7 Cl s
99 -1.735548 4 H s 109 1.681586 5 H s
54 -1.484027 2 C pz 81 1.392082 3 C px
Vector 49 Occ=0.000000D+00 E= 4.739079D-03
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.304237 6 C s 51 9.104684 2 C s
80 -5.734637 3 C s 82 3.304187 3 C py
81 -2.439728 3 C px 132 -2.190500 6 C pz
83 2.098973 3 C pz 195 -1.936940 9 H s
205 -1.939104 10 H s 52 1.671415 2 C px
Vector 50 Occ=0.000000D+00 E= 5.702453D-03
MO Center= -2.2D-01, 2.9D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.519786 2 C s 129 -15.493084 6 C s
81 4.111903 3 C px 83 4.103477 3 C pz
22 -3.807900 1 Cl s 166 3.792053 7 Cl s
185 -3.017969 8 H s 215 3.031683 11 H s
109 -2.445354 5 H s 99 2.406677 4 H s
Vector 51 Occ=0.000000D+00 E= 1.258368D-02
MO Center= -7.6D-01, 1.1D+00, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.821828 6 C s 51 16.723737 2 C s
52 8.582792 2 C px 205 -7.889273 10 H s
195 7.812493 9 H s 131 6.264176 6 C py
22 -5.536887 1 Cl s 166 5.516333 7 Cl s
130 4.996563 6 C px 215 4.327362 11 H s
Vector 52 Occ=0.000000D+00 E= 1.408049D-02
MO Center= -4.6D-01, 5.8D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.658557 3 C s 51 -5.056348 2 C s
129 -4.535891 6 C s 185 4.357128 8 H s
215 4.217960 11 H s 109 -3.140753 5 H s
99 -3.086423 4 H s 132 3.062403 6 C pz
52 -2.716146 2 C px 54 -2.425503 2 C pz
Vector 53 Occ=0.000000D+00 E= 2.236898D-02
MO Center= -9.9D-01, 1.4D+00, 8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.620590 2 C s 129 -11.583986 6 C s
81 6.321284 3 C px 99 -4.871219 4 H s
109 4.876507 5 H s 82 4.409514 3 C py
53 3.682618 2 C py 195 -3.632048 9 H s
205 3.629324 10 H s 215 -3.531215 11 H s
Vector 54 Occ=0.000000D+00 E= 2.508150D-02
MO Center= 3.5D-01, -4.9D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.039416 6 C s 51 6.939567 2 C s
185 -4.515762 8 H s 215 -4.494430 11 H s
76 3.199689 3 C s 130 2.517889 6 C px
80 2.390245 3 C s 168 -2.199888 7 Cl py
47 -2.129529 2 C s 125 -2.128079 6 C s
Vector 55 Occ=0.000000D+00 E= 3.346109D-02
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.783439 3 C pz 99 6.239047 4 H s
109 -6.254033 5 H s 185 5.833632 8 H s
215 -5.854316 11 H s 132 -5.682610 6 C pz
53 4.445841 2 C py 82 -3.876524 3 C py
52 -3.388231 2 C px 81 3.283960 3 C px
Vector 56 Occ=0.000000D+00 E= 4.010982D-02
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.161204 1 Cl s 166 -4.171838 7 Cl s
130 3.818007 6 C px 81 3.257263 3 C px
185 3.199081 8 H s 215 -3.211207 11 H s
53 2.915759 2 C py 99 2.194667 4 H s
109 -2.199246 5 H s 83 2.164913 3 C pz
Vector 57 Occ=0.000000D+00 E= 4.386393D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.262419 3 C s 51 -16.091186 2 C s
129 -16.087915 6 C s 195 5.800166 9 H s
205 5.808898 10 H s 53 -4.656289 2 C py
99 -4.534220 4 H s 109 -4.478336 5 H s
22 3.967185 1 Cl s 166 3.935283 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.022726D-02
MO Center= 1.3D-01, -1.8D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.635455 1 Cl s 166 -9.657994 7 Cl s
54 8.267985 2 C pz 82 6.677788 3 C py
131 -6.460395 6 C py 83 -5.155572 3 C pz
81 4.594558 3 C px 132 4.460192 6 C pz
185 -4.438154 8 H s 215 4.447979 11 H s
Vector 59 Occ=0.000000D+00 E= 7.867281D-02
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.224122 3 C s 22 -12.711847 1 Cl s
166 -12.700248 7 Cl s 129 -8.911248 6 C s
51 -8.742584 2 C s 54 -7.326025 2 C pz
82 -6.169725 3 C py 130 6.063864 6 C px
131 -5.675623 6 C py 81 4.554424 3 C px
Vector 60 Occ=0.000000D+00 E= 8.302061D-02
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 50.152933 3 C s 51 -29.245441 2 C s
129 -29.251415 6 C s 130 8.842941 6 C px
22 7.897752 1 Cl s 166 7.909145 7 Cl s
52 -7.122427 2 C px 82 -6.926097 3 C py
53 -5.811873 2 C py 81 5.052655 3 C px
Vector 61 Occ=0.000000D+00 E= 9.224720D-02
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.907914 2 C s 129 -31.853169 6 C s
81 13.095537 3 C px 130 10.245991 6 C px
53 7.892241 2 C py 82 7.321746 3 C py
52 5.916468 2 C px 166 5.280508 7 Cl s
22 -5.208664 1 Cl s 83 3.526267 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.853571D-02
MO Center= 4.3D-02, -5.6D-02, -3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.181493 6 C s 51 8.805222 2 C s
52 8.099678 2 C px 132 5.238801 6 C pz
195 4.959970 9 H s 205 -4.936690 10 H s
131 4.830187 6 C py 215 4.693957 11 H s
185 -4.646995 8 H s 130 4.368454 6 C px
Vector 63 Occ=0.000000D+00 E= 1.025883D-01
MO Center= -9.0D-02, 1.2D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.117659 2 C s 129 35.056008 6 C s
80 -29.544443 3 C s 22 -13.712986 1 Cl s
166 -13.762436 7 Cl s 76 -7.353947 3 C s
185 -4.140951 8 H s 215 -4.092123 11 H s
25 -3.773098 1 Cl pz 131 -3.709777 6 C py
Vector 64 Occ=0.000000D+00 E= 1.482952D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 53.960848 2 C s 129 -53.973584 6 C s
22 -18.836680 1 Cl s 166 18.877765 7 Cl s
81 9.404334 3 C px 52 7.976677 2 C px
131 7.929139 6 C py 130 6.009518 6 C px
53 5.211745 2 C py 25 -4.563437 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.580717D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.863536 3 C s 22 -9.794534 1 Cl s
166 -9.786903 7 Cl s 129 -7.796671 6 C s
51 -7.747090 2 C s 98 -4.852748 4 H s
108 -4.851524 5 H s 76 4.750704 3 C s
82 -4.738882 3 C py 54 -4.453881 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.930644D-01
MO Center= 1.8D-03, -2.0D-03, -7.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.685686 3 C s 76 -9.689465 3 C s
51 -6.301558 2 C s 129 -6.300943 6 C s
82 -3.359001 3 C py 72 3.024302 3 C s
81 2.452218 3 C px 83 -2.161251 3 C pz
22 -2.042826 1 Cl s 166 -2.052340 7 Cl s
Vector 67 Occ=0.000000D+00 E= 2.004397D-01
MO Center= 3.3D-03, -5.2D-03, -1.7D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.158500 3 C s 22 -3.286453 1 Cl s
166 -3.267066 7 Cl s 54 -1.862733 2 C pz
82 -1.693541 3 C py 125 -1.616759 6 C s
47 -1.598519 2 C s 81 1.241214 3 C px
132 1.229003 6 C pz 98 -1.128061 4 H s
Vector 68 Occ=0.000000D+00 E= 2.208582D-01
MO Center= 2.9D-03, -5.4D-03, -3.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.141819 2 C s 125 -5.113601 6 C s
52 -4.503052 2 C px 131 -3.395957 6 C py
195 -2.643795 9 H s 205 2.633426 10 H s
132 -2.177137 6 C pz 51 -2.057821 2 C s
129 2.058795 6 C s 6 -2.036186 1 Cl s
Vector 69 Occ=0.000000D+00 E= 2.281132D-01
MO Center= -4.3D-02, 7.2D-02, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.276784 3 C s 22 -8.782129 1 Cl s
166 -8.786440 7 Cl s 129 7.466274 6 C s
51 7.360634 2 C s 131 -5.300459 6 C py
52 4.992112 2 C px 76 4.759624 3 C s
108 -3.339177 5 H s 214 -3.337383 11 H s
Vector 70 Occ=0.000000D+00 E= 2.287593D-01
MO Center= 1.5D-01, -2.1D-01, -1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.681179 2 C px 195 3.093350 9 H s
205 -3.070591 10 H s 132 2.792716 6 C pz
130 2.699237 6 C px 131 2.701257 6 C py
51 2.476989 2 C s 129 -2.272449 6 C s
6 -2.193102 1 Cl s 150 2.199520 7 Cl s
Vector 71 Occ=0.000000D+00 E= 2.353682D-01
MO Center= -1.4D-01, 2.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.998690 6 C s 51 15.382152 2 C s
166 -6.938669 7 Cl s 22 -6.893519 1 Cl s
47 4.189723 2 C s 125 4.161162 6 C s
204 -3.793888 10 H s 194 -3.728908 9 H s
205 -3.111139 10 H s 195 -2.919143 9 H s
Vector 72 Occ=0.000000D+00 E= 2.354760D-01
MO Center= -1.1D-01, 1.2D-01, 9.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.948688 3 C pz 51 5.880720 2 C s
82 5.199838 3 C py 129 -4.145224 6 C s
99 -4.073641 4 H s 109 4.041731 5 H s
131 -2.808132 6 C py 98 -2.604270 4 H s
54 2.578353 2 C pz 108 2.397310 5 H s
Vector 73 Occ=0.000000D+00 E= 2.505803D-01
MO Center= -9.7D-02, 1.3D-01, 8.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.672036 2 C s 129 -5.599968 6 C s
132 5.538271 6 C pz 185 -4.760124 8 H s
215 4.753495 11 H s 52 4.620982 2 C px
83 -4.415223 3 C pz 47 3.980517 2 C s
125 -3.998815 6 C s 53 -3.866921 2 C py
Vector 74 Occ=0.000000D+00 E= 2.632586D-01
MO Center= 3.5D-02, -5.0D-02, -3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.390917 3 C s 51 -15.427604 2 C s
129 -15.419540 6 C s 76 -7.002344 3 C s
47 5.513773 2 C s 125 5.503529 6 C s
130 3.778350 6 C px 82 -2.779279 3 C py
53 -2.608713 2 C py 52 -2.320967 2 C px
Vector 75 Occ=0.000000D+00 E= 2.738427D-01
MO Center= 3.5D-02, -4.8D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.334559 2 C s 129 -9.325612 6 C s
83 -6.208061 3 C pz 99 -5.265081 4 H s
109 5.265381 5 H s 82 5.004768 3 C py
52 3.699295 2 C px 185 -3.301049 8 H s
215 3.303018 11 H s 132 3.145412 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.808616D-01
MO Center= -4.0D-02, 5.4D-02, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.711402 3 C s 129 -6.499738 6 C s
51 -6.446178 2 C s 76 -4.281973 3 C s
82 -2.347184 3 C py 47 1.901592 2 C s
125 1.899247 6 C s 6 -1.780920 1 Cl s
150 -1.782831 7 Cl s 81 1.717260 3 C px
Vector 77 Occ=0.000000D+00 E= 2.922967D-01
MO Center= 3.1D-03, -5.2D-03, -5.4D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.453282 2 C s 129 -19.474753 6 C s
81 4.994176 3 C px 52 3.916264 2 C px
82 3.823265 3 C py 22 -3.722142 1 Cl s
166 3.727178 7 Cl s 130 3.665301 6 C px
184 -2.591344 8 H s 214 2.589618 11 H s
Vector 78 Occ=0.000000D+00 E= 3.054064D-01
MO Center= 4.9D-02, -7.0D-02, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.543201 3 C s 51 -9.806511 2 C s
129 -9.775958 6 C s 47 -5.484622 2 C s
125 -5.486565 6 C s 130 2.368193 6 C px
82 -1.928711 3 C py 43 1.833690 2 C s
121 1.832355 6 C s 53 -1.798158 2 C py
Vector 79 Occ=0.000000D+00 E= 3.177023D-01
MO Center= -7.3D-02, 9.7D-02, 6.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.106521 2 C px 195 2.601566 9 H s
205 -2.608659 10 H s 131 2.086150 6 C py
185 -1.904139 8 H s 215 1.907660 11 H s
132 1.873100 6 C pz 130 1.435856 6 C px
129 -1.409466 6 C s 51 1.371988 2 C s
Vector 80 Occ=0.000000D+00 E= 3.317430D-01
MO Center= -2.7D-02, 4.0D-02, 2.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.520573 3 C s 166 7.957952 7 Cl s
22 7.912546 1 Cl s 52 -4.813118 2 C px
131 4.768151 6 C py 195 -3.567857 9 H s
205 -3.559184 10 H s 184 2.556642 8 H s
214 2.558605 11 H s 129 -2.367002 6 C s
Vector 81 Occ=0.000000D+00 E= 3.340965D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.669668 2 C s 129 -5.643909 6 C s
82 2.915926 3 C py 81 2.613000 3 C px
99 -2.170423 4 H s 109 2.168096 5 H s
131 -2.001244 6 C py 205 1.758624 10 H s
195 -1.733339 9 H s 52 -1.617628 2 C px
Vector 82 Occ=0.000000D+00 E= 3.433191D-01
MO Center= -5.0D-02, 7.0D-02, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.071307 1 Cl s 166 -6.101636 7 Cl s
47 -5.921168 2 C s 125 5.900120 6 C s
81 3.272145 3 C px 82 3.254226 3 C py
131 -3.109207 6 C py 129 3.064901 6 C s
51 -2.986913 2 C s 185 2.655046 8 H s
Vector 83 Occ=0.000000D+00 E= 3.452256D-01
MO Center= -1.8D-01, 2.4D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -14.971917 3 C s 51 14.821821 2 C s
129 14.784989 6 C s 22 -7.252337 1 Cl s
166 -7.216159 7 Cl s 52 3.535842 2 C px
130 -2.674707 6 C px 131 -2.539919 6 C py
125 -2.517688 6 C s 47 -2.479429 2 C s
Vector 84 Occ=0.000000D+00 E= 3.803098D-01
MO Center= -2.8D-01, 3.7D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.176964 3 C s 51 -7.793369 2 C s
129 -7.822496 6 C s 22 -4.185500 1 Cl s
166 -4.183103 7 Cl s 76 3.192435 3 C s
82 -2.728949 3 C py 54 -2.655061 2 C pz
205 2.657478 10 H s 195 2.643028 9 H s
Vector 85 Occ=0.000000D+00 E= 3.885733D-01
MO Center= -5.9D-01, 8.1D-01, 5.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.691620 2 C s 125 -6.704516 6 C s
194 -4.401254 9 H s 204 4.397492 10 H s
51 3.922150 2 C s 129 -3.816466 6 C s
6 -2.498725 1 Cl s 132 -2.510041 6 C pz
52 -2.468901 2 C px 150 2.450048 7 Cl s
Vector 86 Occ=0.000000D+00 E= 3.946886D-01
MO Center= 3.5D-02, -4.1D-02, -3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.280088 3 C s 51 -10.542245 2 C s
129 -10.583350 6 C s 47 -7.007231 2 C s
125 -7.028247 6 C s 130 3.943212 6 C px
166 3.481555 7 Cl s 22 3.445503 1 Cl s
53 -3.261333 2 C py 76 3.113595 3 C s
Vector 87 Occ=0.000000D+00 E= 4.041844D-01
MO Center= -2.0D-01, 2.5D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.121422 1 Cl s 166 -5.102562 7 Cl s
47 -4.899509 2 C s 125 4.823586 6 C s
131 -4.278299 6 C py 52 -3.131529 2 C px
54 2.949409 2 C pz 184 2.745122 8 H s
214 -2.715245 11 H s 129 2.123480 6 C s
Vector 88 Occ=0.000000D+00 E= 4.053665D-01
MO Center= -9.3D-01, 1.3D+00, 8.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.084230 3 C s 125 3.394533 6 C s
47 3.316581 2 C s 78 2.635803 3 C py
99 2.391080 4 H s 109 2.373630 5 H s
77 -1.925341 3 C px 72 -1.843429 3 C s
51 -1.721898 2 C s 129 -1.689163 6 C s
Vector 89 Occ=0.000000D+00 E= 4.209550D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.629634 6 C s 51 6.596271 2 C s
6 -4.167846 1 Cl s 150 4.149564 7 Cl s
52 3.708597 2 C px 98 3.270330 4 H s
108 -3.282526 5 H s 82 -3.088474 3 C py
131 3.061216 6 C py 185 -2.898734 8 H s
Vector 90 Occ=0.000000D+00 E= 4.273313D-01
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.214952 1 Cl s 166 8.252267 7 Cl s
47 7.284050 2 C s 125 7.299290 6 C s
150 -5.168348 7 Cl s 6 -5.123123 1 Cl s
204 -3.713502 10 H s 194 -3.689223 9 H s
80 -3.084910 3 C s 131 2.883430 6 C py
Vector 91 Occ=0.000000D+00 E= 4.413410D-01
MO Center= -5.4D-02, 7.7D-02, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -23.609310 3 C s 51 21.845424 2 C s
129 21.911114 6 C s 76 -6.550880 3 C s
47 5.307436 2 C s 125 5.331543 6 C s
166 -4.572202 7 Cl s 22 -4.533723 1 Cl s
184 -3.619983 8 H s 214 -3.620083 11 H s
Vector 92 Occ=0.000000D+00 E= 4.674084D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.235235 2 C s 125 -6.141029 6 C s
6 5.120790 1 Cl s 150 -5.100250 7 Cl s
77 4.947634 3 C px 22 -4.683060 1 Cl s
166 4.701419 7 Cl s 130 -4.463050 6 C px
83 -4.207494 3 C pz 129 3.878489 6 C s
Vector 93 Occ=0.000000D+00 E= 4.764792D-01
MO Center= -6.2D-01, 8.7D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.250918 3 C s 76 19.652074 3 C s
51 -11.367942 2 C s 129 -8.891173 6 C s
47 -7.634864 2 C s 125 -6.895105 6 C s
108 -6.689780 5 H s 98 -6.456960 4 H s
166 -4.459322 7 Cl s 72 -4.064563 3 C s
Vector 94 Occ=0.000000D+00 E= 4.775059D-01
MO Center= -1.9D-01, 2.6D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -32.838405 6 C s 51 32.073200 2 C s
125 -11.567197 6 C s 47 11.047519 2 C s
22 -9.227759 1 Cl s 166 8.982067 7 Cl s
184 -6.520673 8 H s 214 6.412744 11 H s
52 6.045152 2 C px 82 5.691811 3 C py
Vector 95 Occ=0.000000D+00 E= 5.114449D-01
MO Center= -1.2D-01, 1.6D-01, 9.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.357626 2 C s 129 -12.083916 6 C s
22 11.707299 1 Cl s 166 11.650030 7 Cl s
80 -8.152239 3 C s 131 3.968396 6 C py
54 3.678789 2 C pz 184 3.515564 8 H s
214 3.482351 11 H s 25 2.941233 1 Cl pz
Vector 96 Occ=0.000000D+00 E= 5.219864D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.200477 2 C s 129 -18.268824 6 C s
47 -10.431017 2 C s 125 10.432683 6 C s
81 4.927168 3 C px 77 -4.328365 3 C px
166 3.888556 7 Cl s 130 3.839042 6 C px
22 -3.806893 1 Cl s 52 3.163788 2 C px
Vector 97 Occ=0.000000D+00 E= 5.472999D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.590682 2 C s 129 -13.643191 6 C s
166 7.181256 7 Cl s 22 -7.136191 1 Cl s
6 3.182577 1 Cl s 150 -3.187884 7 Cl s
83 3.020254 3 C pz 132 -3.008026 6 C pz
54 -2.751902 2 C pz 81 2.416166 3 C px
Vector 98 Occ=0.000000D+00 E= 5.488552D-01
MO Center= -1.2D-01, 1.6D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.099671 3 C s 80 4.018834 3 C s
125 -2.557659 6 C s 47 -2.486816 2 C s
126 2.336613 6 C px 98 -1.929982 4 H s
108 -1.924398 5 H s 6 -1.665306 1 Cl s
150 -1.668570 7 Cl s 50 -1.658258 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.797181D-01
MO Center= -1.4D-01, 2.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.004142 3 C s 51 -16.992534 2 C s
129 -16.994516 6 C s 76 -14.831436 3 C s
47 4.919265 2 C s 125 4.900393 6 C s
72 3.437146 3 C s 130 3.428259 6 C px
82 -3.364715 3 C py 126 -2.659668 6 C px
Vector 100 Occ=0.000000D+00 E= 5.931126D-01
MO Center= -8.0D-02, 1.1D-01, 7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.225259 6 C s 51 8.105486 2 C s
125 4.120688 6 C s 47 -4.074696 2 C s
52 2.459376 2 C px 79 -2.464566 3 C pz
22 -2.316197 1 Cl s 166 2.327475 7 Cl s
131 1.942149 6 C py 130 1.546490 6 C px
Vector 101 Occ=0.000000D+00 E= 6.234359D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.151434 2 C s 129 -8.106491 6 C s
47 -2.664104 2 C s 125 2.606959 6 C s
48 -2.285954 2 C px 22 -1.959249 1 Cl s
166 1.965771 7 Cl s 52 1.728345 2 C px
81 1.650034 3 C px 127 -1.580961 6 C py
Vector 102 Occ=0.000000D+00 E= 6.396539D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.079860 3 C s 47 -8.855073 2 C s
125 -8.828959 6 C s 51 7.241336 2 C s
129 7.234307 6 C s 80 -7.108426 3 C s
6 3.619605 1 Cl s 150 3.605462 7 Cl s
72 -3.252684 3 C s 22 -2.842660 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.711705D-01
MO Center= 5.6D-02, -8.0D-02, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.354312 2 C s 129 -12.344929 6 C s
47 -8.890050 2 C s 125 8.914915 6 C s
6 6.235420 1 Cl s 150 -6.211037 7 Cl s
22 -4.393631 1 Cl s 166 4.378161 7 Cl s
81 2.382453 3 C px 5 -2.256415 1 Cl s
Vector 104 Occ=0.000000D+00 E= 6.995983D-01
MO Center= 9.7D-02, -1.3D-01, -8.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.543046 3 C s 6 -7.244129 1 Cl s
150 -7.262348 7 Cl s 72 -4.140198 3 C s
129 -3.760456 6 C s 51 -3.710861 2 C s
22 3.386635 1 Cl s 166 3.401829 7 Cl s
5 2.791035 1 Cl s 149 2.798669 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.858690D-01
MO Center= -2.7D-01, 3.6D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.925371 2 C s 125 -5.931177 6 C s
150 4.876992 7 Cl s 6 -4.852148 1 Cl s
83 -3.111755 3 C pz 49 2.146001 2 C py
126 2.087636 6 C px 82 2.068099 3 C py
48 1.961013 2 C px 127 1.966945 6 C py
Vector 106 Occ=0.000000D+00 E= 8.081825D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.897756 3 C s 47 -7.393311 2 C s
125 -7.372474 6 C s 80 -3.634310 3 C s
78 -2.655515 3 C py 51 2.190368 2 C s
129 2.182750 6 C s 126 2.149915 6 C px
6 2.104982 1 Cl s 150 2.090072 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.379628D-01
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.892482 3 C s 47 -5.056506 2 C s
125 -4.943233 6 C s 129 3.623664 6 C s
51 3.507593 2 C s 80 -3.029430 3 C s
6 2.597606 1 Cl s 150 2.533456 7 Cl s
78 -2.470324 3 C py 48 -2.374551 2 C px
Vector 108 Occ=0.000000D+00 E= 8.425338D-01
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.345527 6 C s 47 5.200846 2 C s
51 4.928881 2 C s 129 -4.825851 6 C s
150 3.179210 7 Cl s 6 -3.103158 1 Cl s
52 2.195506 2 C px 184 -1.703565 8 H s
214 1.682776 11 H s 132 1.653708 6 C pz
Vector 109 Occ=0.000000D+00 E= 8.858029D-01
MO Center= -3.9D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.391570 2 C px 127 3.238490 6 C py
47 2.745378 2 C s 51 2.626608 2 C s
129 -2.513657 6 C s 77 -2.500808 3 C px
125 -2.463271 6 C s 78 -2.221549 3 C py
193 2.189009 9 H s 203 -2.147487 10 H s
Vector 110 Occ=0.000000D+00 E= 8.872225D-01
MO Center= -3.6D-01, 5.7D-01, 3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.782607 3 C s 125 -3.599267 6 C s
47 -3.388944 2 C s 76 3.161940 3 C s
49 2.065964 2 C py 128 1.911696 6 C pz
72 -1.840522 3 C s 129 -1.630470 6 C s
22 -1.504614 1 Cl s 166 -1.504699 7 Cl s
Vector 111 Occ=0.000000D+00 E= 9.319446D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -3.725408 2 C s 125 -3.734000 6 C s
6 3.668697 1 Cl s 150 3.672903 7 Cl s
80 -2.771772 3 C s 128 -2.364846 6 C pz
51 2.069772 2 C s 129 2.059648 6 C s
50 1.878943 2 C pz 43 1.466754 2 C s
Vector 112 Occ=0.000000D+00 E= 9.606516D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.400856 2 C s 125 -3.399814 6 C s
127 3.228302 6 C py 77 -2.744436 3 C px
6 -2.538355 1 Cl s 150 2.532838 7 Cl s
48 2.320742 2 C px 43 -2.232613 2 C s
50 -2.221202 2 C pz 121 2.231877 6 C s
Vector 113 Occ=0.000000D+00 E= 9.859182D-01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.535967 2 C s 129 -7.529583 6 C s
79 -5.601157 3 C pz 128 4.596111 6 C pz
78 3.649812 3 C py 49 -3.010306 2 C py
50 2.916140 2 C pz 98 -2.476339 4 H s
108 2.473647 5 H s 22 -2.319847 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.975017D-01
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.296509 3 C s 51 -5.981629 2 C s
129 -5.985655 6 C s 76 1.833678 3 C s
22 1.815941 1 Cl s 166 1.814008 7 Cl s
184 1.614160 8 H s 214 1.619000 11 H s
125 -1.413820 6 C s 78 -1.406115 3 C py
Vector 115 Occ=0.000000D+00 E= 1.000938D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.673532 3 C pz 127 1.476929 6 C py
48 1.315419 2 C px 183 -1.173223 8 H s
213 1.164589 11 H s 141 1.149955 6 C dxz
78 -1.024323 3 C py 144 -1.006189 6 C dzz
81 -0.992174 3 C px 97 0.995701 4 H s
Vector 116 Occ=0.000000D+00 E= 1.019227D+00
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.341705 2 C s 125 6.330487 6 C s
76 -4.125763 3 C s 6 -3.781430 1 Cl s
150 -3.774718 7 Cl s 127 -2.546591 6 C py
43 -2.170354 2 C s 121 -2.164459 6 C s
80 2.042613 3 C s 144 -1.994148 6 C dzz
Vector 117 Occ=0.000000D+00 E= 1.078177D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 7.037159 6 C s 47 6.994498 2 C s
76 -5.166813 3 C s 126 -3.537722 6 C px
50 2.837416 2 C pz 80 -2.025996 3 C s
49 1.968717 2 C py 22 1.915750 1 Cl s
166 1.898933 7 Cl s 72 -1.845558 3 C s
Vector 118 Occ=0.000000D+00 E= 1.082108D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.055306 2 C s 125 -5.995552 6 C s
77 2.854652 3 C px 51 2.584396 2 C s
129 -2.593148 6 C s 126 2.266763 6 C px
65 2.189718 2 C dyz 48 2.024418 2 C px
184 -1.718429 8 H s 214 1.715822 11 H s
Vector 119 Occ=0.000000D+00 E= 1.098438D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -8.421482 6 C s 47 8.373447 2 C s
121 3.322950 6 C s 43 -3.304697 2 C s
48 3.075659 2 C px 51 -2.675603 2 C s
129 2.686366 6 C s 126 2.652285 6 C px
64 -2.499511 2 C dyy 52 2.396735 2 C px
Vector 120 Occ=0.000000D+00 E= 1.116815D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.891221 3 C s 78 -3.140382 3 C py
72 -2.325892 3 C s 77 2.284316 3 C px
80 2.036494 3 C s 79 -2.025567 3 C pz
95 -1.859297 3 C dzz 97 1.731320 4 H s
107 1.737862 5 H s 43 -1.642916 2 C s
Vector 121 Occ=0.000000D+00 E= 1.123919D+00
MO Center= -2.5D-01, 3.5D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.647256 1 Cl s 166 3.660793 7 Cl s
72 -3.312089 3 C s 51 -3.181880 2 C s
129 -3.162889 6 C s 126 -2.859854 6 C px
95 -2.597138 3 C dzz 50 2.200728 2 C pz
63 2.174176 2 C dxz 93 -2.126627 3 C dyy
Vector 122 Occ=0.000000D+00 E= 1.144764D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.463359 2 C s 129 -8.474153 6 C s
6 -3.628974 1 Cl s 150 3.643646 7 Cl s
126 -2.906002 6 C px 50 -2.668975 2 C pz
49 -1.866921 2 C py 83 1.845912 3 C pz
130 1.787505 6 C px 52 1.744479 2 C px
Vector 123 Occ=0.000000D+00 E= 1.200683D+00
MO Center= -6.1D-01, 8.1D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.180005 2 C s 129 -3.921812 6 C s
125 -2.935622 6 C s 47 2.594834 2 C s
126 2.481156 6 C px 48 2.389245 2 C px
203 -1.751522 10 H s 193 1.586103 9 H s
79 -1.451875 3 C pz 121 1.244410 6 C s
Vector 124 Occ=0.000000D+00 E= 1.203419D+00
MO Center= -2.6D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.305844 3 C s 47 5.809648 2 C s
125 5.628975 6 C s 129 -4.857505 6 C s
51 -4.569775 2 C s 61 -3.779717 2 C dxx
43 -3.573786 2 C s 121 -3.524024 6 C s
139 -3.337915 6 C dxx 142 -2.874511 6 C dyy
Vector 125 Occ=0.000000D+00 E= 1.215198D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.906513 3 C px 51 2.933893 2 C s
129 -2.890330 6 C s 139 -2.046936 6 C dxx
79 1.997467 3 C pz 48 1.945021 2 C px
63 1.909294 2 C dxz 126 1.704140 6 C px
6 -1.687260 1 Cl s 150 1.686833 7 Cl s
Vector 126 Occ=0.000000D+00 E= 1.265384D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.546698 3 C s 76 3.214156 3 C s
108 -2.460251 5 H s 98 -2.445281 4 H s
126 2.130729 6 C px 140 1.975495 6 C dxy
125 -1.916207 6 C s 47 -1.897500 2 C s
72 1.882119 3 C s 90 1.865999 3 C dxx
Vector 127 Occ=0.000000D+00 E= 1.278846D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.879375 6 C s 51 5.804125 2 C s
214 -3.084507 11 H s 184 -3.068399 8 H s
166 -2.779018 7 Cl s 22 -2.755740 1 Cl s
213 -2.249933 11 H s 183 -2.235089 8 H s
190 -1.825886 8 H py 128 -1.805551 6 C pz
Vector 128 Occ=0.000000D+00 E= 1.282811D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.860827 2 C s 125 -3.862575 6 C s
98 -2.956928 4 H s 108 2.956407 5 H s
82 2.352315 3 C py 6 -2.158459 1 Cl s
79 -2.166611 3 C pz 121 2.164724 6 C s
150 2.165396 7 Cl s 43 -2.153159 2 C s
Vector 129 Occ=0.000000D+00 E= 1.307224D+00
MO Center= -4.9D-01, 6.6D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.129547 3 C s 129 -14.012159 6 C s
51 -13.359473 2 C s 76 -5.322405 3 C s
72 3.907642 3 C s 121 -3.194073 6 C s
43 -3.014593 2 C s 93 2.710930 3 C dyy
95 2.491850 3 C dzz 90 2.470030 3 C dxx
Vector 130 Occ=0.000000D+00 E= 1.311176D+00
MO Center= -3.6D-01, 4.8D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.413360 2 C s 129 -12.648077 6 C s
47 -8.946096 2 C s 125 8.822758 6 C s
52 3.747963 2 C px 49 -3.591657 2 C py
183 -3.373560 8 H s 213 3.292936 11 H s
43 3.246178 2 C s 130 3.247833 6 C px
Vector 131 Occ=0.000000D+00 E= 1.362980D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.263148 6 C s 51 9.193246 2 C s
47 9.134899 2 C s 125 -9.160452 6 C s
22 -3.411763 1 Cl s 166 3.420435 7 Cl s
97 2.661274 4 H s 107 -2.661288 5 H s
184 -2.374526 8 H s 214 2.377553 11 H s
Vector 132 Occ=0.000000D+00 E= 1.370441D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.213585 3 C s 47 -12.275103 2 C s
125 -12.271390 6 C s 80 8.522019 3 C s
72 -7.335526 3 C s 95 -5.821453 3 C dzz
93 -5.550214 3 C dyy 90 -5.276965 3 C dxx
43 3.526929 2 C s 121 3.540916 6 C s
Vector 133 Occ=0.000000D+00 E= 1.411666D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.690366 3 C s 93 -2.801245 3 C dyy
64 -2.310098 2 C dyy 90 -2.252572 3 C dxx
141 2.229050 6 C dxz 92 2.201498 3 C dxz
94 -2.131909 3 C dyz 72 -2.119679 3 C s
98 -1.831168 4 H s 108 -1.778009 5 H s
Vector 134 Occ=0.000000D+00 E= 1.415420D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.417763 6 C s 51 13.333355 2 C s
166 3.421507 7 Cl s 22 -3.375922 1 Cl s
107 3.364415 5 H s 97 -3.346407 4 H s
214 2.820809 11 H s 184 -2.786981 8 H s
125 -2.486865 6 C s 47 2.408123 2 C s
Vector 135 Occ=0.000000D+00 E= 1.463945D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.329312 3 C s 76 -7.536697 3 C s
51 -6.437858 2 C s 129 -6.398571 6 C s
72 3.195468 3 C s 95 3.195347 3 C dzz
64 -2.890147 2 C dyy 91 -2.885039 3 C dxy
141 2.781715 6 C dxz 183 2.760975 8 H s
Vector 136 Occ=0.000000D+00 E= 1.488079D+00
MO Center= -7.2D-02, 9.9D-02, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.091241 2 C s 125 -7.062004 6 C s
61 -3.974148 2 C dxx 6 3.863585 1 Cl s
150 -3.882713 7 Cl s 203 -3.279363 10 H s
193 3.261465 9 H s 121 3.049418 6 C s
43 -3.026351 2 C s 142 2.692980 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.506583D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.049873 3 C s 80 -10.050822 3 C s
72 -6.171302 3 C s 125 -6.116361 6 C s
47 -6.061720 2 C s 93 -4.008013 3 C dyy
78 -3.695449 3 C py 95 -3.656162 3 C dzz
97 3.514615 4 H s 107 3.517327 5 H s
Vector 138 Occ=0.000000D+00 E= 1.612522D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.123721 1 Cl s 150 12.099656 7 Cl s
22 -7.350761 1 Cl s 166 -7.344497 7 Cl s
51 4.675342 2 C s 129 4.662830 6 C s
37 -3.752854 1 Cl dzz 179 -3.726585 7 Cl dyy
181 -3.705053 7 Cl dzz 32 -3.661572 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.660593D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.591245 1 Cl s 150 -11.630052 7 Cl s
22 -5.661176 1 Cl s 166 5.688434 7 Cl s
129 -5.604311 6 C s 51 5.574898 2 C s
47 -4.862121 2 C s 125 4.868057 6 C s
37 -3.542226 1 Cl dzz 179 3.517459 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.109242D+00
MO Center= 2.5D-01, -3.3D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.167883 3 C s 162 -1.382978 7 Cl pz
17 -1.288579 1 Cl py 159 1.216567 7 Cl pz
22 -1.199421 1 Cl s 166 -1.201437 7 Cl s
14 1.141402 1 Cl py 165 0.894711 7 Cl pz
16 0.849180 1 Cl px 215 -0.798639 11 H s
Vector 141 Occ=0.000000D+00 E= 2.118713D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.509841 1 Cl py 47 1.359792 2 C s
125 -1.356038 6 C s 14 -1.333882 1 Cl py
162 -1.172184 7 Cl pz 159 1.041442 7 Cl pz
20 -0.984869 1 Cl py 160 0.962549 7 Cl px
185 0.907483 8 H s 215 -0.902042 11 H s
Vector 142 Occ=0.000000D+00 E= 2.154523D+00
MO Center= 2.3D-01, -3.2D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.406863 3 C s 166 -2.912251 7 Cl s
22 -2.894580 1 Cl s 76 -1.699217 3 C s
160 -1.238209 7 Cl px 54 -1.221581 2 C pz
129 1.091069 6 C s 157 1.073912 7 Cl px
51 1.047768 2 C s 131 -1.038357 6 C py
Vector 143 Occ=0.000000D+00 E= 2.155575D+00
MO Center= 2.6D-01, -3.4D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.016886 2 C s 129 -2.997471 6 C s
16 -1.484027 1 Cl px 185 -1.376828 8 H s
215 1.369731 11 H s 13 1.278147 1 Cl px
161 -1.124698 7 Cl py 22 -1.101258 1 Cl s
166 1.054947 7 Cl s 19 0.991979 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.183673D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.660535 3 C s 76 -1.529602 3 C s
129 -1.325529 6 C s 51 -1.306069 2 C s
22 -1.162205 1 Cl s 166 -1.156802 7 Cl s
172 0.848963 7 Cl dxz 16 0.843284 1 Cl px
195 0.828492 9 H s 205 0.829185 10 H s
Vector 145 Occ=0.000000D+00 E= 2.201497D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.844508 2 C s 129 -2.855423 6 C s
82 1.214067 3 C py 83 -1.134630 3 C pz
99 -0.882171 4 H s 109 0.881246 5 H s
79 -0.855903 3 C pz 98 -0.847993 4 H s
108 0.846303 5 H s 27 0.830685 1 Cl dxy
Vector 146 Occ=0.000000D+00 E= 2.234263D+00
MO Center= 2.3D-01, -3.3D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.697325 3 C s 76 3.052837 3 C s
47 -2.380671 2 C s 125 -2.205037 6 C s
18 -1.339747 1 Cl pz 161 -1.336511 7 Cl py
72 -1.260961 3 C s 129 -1.209052 6 C s
51 -1.183757 2 C s 158 0.994672 7 Cl py
Vector 147 Occ=0.000000D+00 E= 2.235405D+00
MO Center= 2.6D-01, -3.4D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.763616 6 C s 47 2.624139 2 C s
121 0.983119 6 C s 150 0.969556 7 Cl s
6 -0.959045 1 Cl s 43 -0.946240 2 C s
27 -0.879912 1 Cl dxy 171 0.846460 7 Cl dxy
172 0.842565 7 Cl dxz 126 0.806781 6 C px
Vector 148 Occ=0.000000D+00 E= 2.247471D+00
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.654539 3 C s 76 6.865216 3 C s
51 -3.659384 2 C s 129 -3.650303 6 C s
47 -3.491171 2 C s 125 -3.503071 6 C s
72 -1.838940 3 C s 27 1.238222 1 Cl dxy
126 1.211627 6 C px 93 -0.989161 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.296861D+00
MO Center= 1.6D-01, -2.3D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.884354 2 C s 129 -1.892393 6 C s
22 -1.411834 1 Cl s 166 1.417419 7 Cl s
18 1.393244 1 Cl pz 131 1.198149 6 C py
15 -1.012436 1 Cl pz 83 0.981756 3 C pz
54 -0.947088 2 C pz 161 -0.844957 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.319447D+00
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.988439 2 C s 129 -2.987682 6 C s
83 -1.224725 3 C pz 82 1.134746 3 C py
125 1.049810 6 C s 47 -1.038409 2 C s
183 0.951335 8 H s 213 -0.950511 11 H s
22 -0.897742 1 Cl s 99 -0.896480 4 H s
Vector 151 Occ=0.000000D+00 E= 2.337983D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.815085 2 C s 129 -1.803593 6 C s
52 1.496667 2 C px 132 1.128309 6 C pz
30 -0.911619 1 Cl dyz 48 0.896398 2 C px
131 0.892937 6 C py 184 -0.897089 8 H s
214 0.895108 11 H s 127 0.881057 6 C py
Vector 152 Occ=0.000000D+00 E= 2.366401D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.502946 3 C s 76 5.013471 3 C s
51 -4.109339 2 C s 129 -4.121875 6 C s
72 -2.232712 3 C s 78 -1.638084 3 C py
47 -1.535423 2 C s 125 -1.542549 6 C s
95 -1.369424 3 C dzz 93 -1.261676 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.413972D+00
MO Center= 7.7D-02, -1.0D-01, -6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.172442 3 C s 76 -3.848015 3 C s
47 2.424436 2 C s 125 2.419012 6 C s
51 -2.179748 2 C s 129 -2.174272 6 C s
6 -1.206143 1 Cl s 150 -1.208084 7 Cl s
131 -1.119881 6 C py 34 -1.108334 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.523125D+00
MO Center= 5.0D-02, -1.1D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.451984 1 Cl s 150 -4.329146 7 Cl s
47 -3.374657 2 C s 125 3.341369 6 C s
51 -2.793099 2 C s 129 2.698257 6 C s
50 1.790703 2 C pz 127 -1.494609 6 C py
185 1.218640 8 H s 215 -1.203332 11 H s
Vector 155 Occ=0.000000D+00 E= 2.539862D+00
MO Center= 1.9D-01, -2.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.544737 7 Cl s 6 4.427603 1 Cl s
129 -4.057682 6 C s 51 -3.983979 2 C s
22 2.072189 1 Cl s 166 2.077150 7 Cl s
76 -1.625186 3 C s 50 1.616748 2 C pz
80 1.576904 3 C s 127 1.230297 6 C py
Vector 156 Occ=0.000000D+00 E= 2.597340D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.005728 3 C s 203 3.031035 10 H s
193 2.973230 9 H s 6 -1.913527 1 Cl s
150 -1.846826 7 Cl s 48 1.642007 2 C px
72 -1.369165 3 C s 127 -1.362097 6 C py
183 -1.352036 8 H s 80 -1.343733 3 C s
Vector 157 Occ=0.000000D+00 E= 2.619556D+00
MO Center= -2.2D-01, 3.2D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.972123 6 C s 47 3.908811 2 C s
213 2.254583 11 H s 150 2.201301 7 Cl s
183 -2.177235 8 H s 6 -2.110640 1 Cl s
78 1.555369 3 C py 79 -1.431866 3 C pz
193 -1.418105 9 H s 203 1.337269 10 H s
Vector 158 Occ=0.000000D+00 E= 2.641138D+00
MO Center= -3.1D-01, 4.1D-01, 2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.289933 3 C s 51 -6.278319 2 C s
129 -6.294978 6 C s 76 -5.565384 3 C s
47 3.619798 2 C s 125 3.567285 6 C s
183 -2.721309 8 H s 107 2.677474 5 H s
213 -2.688456 11 H s 97 2.661425 4 H s
Vector 159 Occ=0.000000D+00 E= 2.698946D+00
MO Center= -4.7D-01, 6.5D-01, 4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.317036 2 C s 129 -5.312141 6 C s
193 3.124954 9 H s 203 -3.114654 10 H s
48 2.543216 2 C px 125 -2.157208 6 C s
47 2.141860 2 C s 97 -2.086235 4 H s
107 2.073856 5 H s 43 -1.817118 2 C s
Vector 160 Occ=0.000000D+00 E= 2.767519D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.303104 3 C s 107 2.005844 5 H s
97 1.966714 4 H s 203 1.530859 10 H s
125 -1.517225 6 C s 193 1.517885 9 H s
47 -1.506781 2 C s 51 1.498796 2 C s
129 1.484806 6 C s 183 1.339627 8 H s
Vector 161 Occ=0.000000D+00 E= 2.777650D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.128436 4 H s 79 2.116807 3 C pz
107 -2.104159 5 H s 193 1.414290 9 H s
203 -1.388789 10 H s 6 1.341524 1 Cl s
150 -1.347441 7 Cl s 78 -1.201843 3 C py
129 1.053285 6 C s 51 -1.013189 2 C s
Vector 162 Occ=0.000000D+00 E= 2.822329D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.146099 2 C s 129 -3.127443 6 C s
47 3.089983 2 C s 125 -3.101874 6 C s
48 2.923650 2 C px 183 -2.440961 8 H s
213 2.440744 11 H s 193 2.339171 9 H s
203 -2.338420 10 H s 127 2.213626 6 C py
Vector 163 Occ=0.000000D+00 E= 2.897646D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.154904 3 C s 203 -1.829819 10 H s
193 -1.818511 9 H s 47 1.741008 2 C s
125 1.729515 6 C s 129 -1.163703 6 C s
51 -1.157077 2 C s 98 -0.678995 4 H s
108 -0.678108 5 H s 59 -0.673776 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.062530D+00
MO Center= -4.1D-01, 5.4D-01, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.030277 4 H s 107 -2.011900 5 H s
79 1.988933 3 C pz 193 -1.818693 9 H s
203 1.821216 10 H s 128 -1.488049 6 C pz
48 -1.254190 2 C px 132 1.257822 6 C pz
78 -1.173651 3 C py 52 1.155847 2 C px
Vector 165 Occ=0.000000D+00 E= 3.070110D+00
MO Center= -3.2D-01, 4.6D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.091597 11 H s 183 2.066819 8 H s
128 1.196756 6 C pz 76 -1.135464 3 C s
141 1.092661 6 C dxz 22 -1.068005 1 Cl s
166 -1.068816 7 Cl s 52 0.988432 2 C px
129 0.991706 6 C s 51 0.980071 2 C s
Vector 166 Occ=0.000000D+00 E= 3.143300D+00
MO Center= -4.2D-01, 5.2D-01, 3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.242183 6 C s 50 -1.696084 2 C pz
77 -1.549168 3 C px 126 -1.508309 6 C px
47 -1.262788 2 C s 18 -1.008951 1 Cl pz
46 -0.958808 2 C pz 82 0.952246 3 C py
81 0.935150 3 C px 6 -0.919994 1 Cl s
Vector 167 Occ=0.000000D+00 E= 3.144009D+00
MO Center= -3.3D-01, 5.2D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.512356 3 C s 47 3.325115 2 C s
80 -3.333171 3 C s 125 2.780575 6 C s
129 2.223178 6 C s 51 2.116677 2 C s
78 1.380447 3 C py 97 -1.269793 4 H s
49 1.180487 2 C py 107 -1.159464 5 H s
Vector 168 Occ=0.000000D+00 E= 3.187875D+00
MO Center= -3.7D-01, 3.6D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.660059 6 C py 18 -1.488909 1 Cl pz
129 -1.459445 6 C s 213 1.418025 11 H s
49 -1.356789 2 C py 50 -1.295982 2 C pz
183 -1.274730 8 H s 6 -1.265958 1 Cl s
48 1.271841 2 C px 77 -1.242856 3 C px
Vector 169 Occ=0.000000D+00 E= 3.189729D+00
MO Center= -1.4D-01, 3.4D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.397474 3 C s 50 -1.644043 2 C pz
51 -1.629108 2 C s 46 -1.441762 2 C pz
129 -1.422500 6 C s 127 -1.338996 6 C py
121 -1.323946 6 C s 123 -1.291850 6 C py
126 1.281124 6 C px 43 -1.264437 2 C s
Vector 170 Occ=0.000000D+00 E= 3.274875D+00
MO Center= -2.1D-01, 3.1D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.267237 6 C s 47 4.139465 2 C s
193 2.689388 9 H s 43 -2.635924 2 C s
121 2.646983 6 C s 203 -2.628925 10 H s
213 -2.380271 11 H s 183 2.344071 8 H s
61 -2.266059 2 C dxx 126 2.223079 6 C px
Vector 171 Occ=0.000000D+00 E= 3.279532D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.624693 3 C s 80 -3.399996 3 C s
51 3.064017 2 C s 129 3.038376 6 C s
47 -2.741154 2 C s 125 -2.534317 6 C s
78 -1.432408 3 C py 203 1.307785 10 H s
62 -1.260103 2 C dxy 193 1.167533 9 H s
Vector 172 Occ=0.000000D+00 E= 3.302667D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.426551 2 C s 125 -1.402647 6 C s
62 -1.216793 2 C dxy 140 1.151794 6 C dxy
78 1.093294 3 C py 143 -1.085586 6 C dyz
65 1.023547 2 C dyz 137 0.981626 6 C dyz
79 -0.958880 3 C pz 75 -0.939385 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.313740D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.349867 3 C s 51 -2.950188 2 C s
129 -2.924452 6 C s 76 -1.974713 3 C s
126 -1.498887 6 C px 94 -1.225771 3 C dyz
48 1.196033 2 C px 78 1.108039 3 C py
62 1.085292 2 C dxy 130 0.855499 6 C px
Vector 174 Occ=0.000000D+00 E= 3.330092D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.087495 2 C s 129 -4.104697 6 C s
79 -2.058687 3 C pz 141 -1.527994 6 C dxz
81 1.339131 3 C px 49 -1.310809 2 C py
47 -1.086670 2 C s 125 1.073931 6 C s
63 1.053631 2 C dxz 144 -1.050299 6 C dzz
Vector 175 Occ=0.000000D+00 E= 3.380667D+00
MO Center= -5.0D-01, 6.9D-01, 4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.927911 2 C s 129 -3.942718 6 C s
77 -2.371393 3 C px 193 2.113672 9 H s
203 -2.110539 10 H s 79 -1.978072 3 C pz
81 1.646921 3 C px 128 1.623509 6 C pz
49 -1.515355 2 C py 124 1.495765 6 C pz
Vector 176 Occ=0.000000D+00 E= 3.398427D+00
MO Center= -3.7D-01, 4.9D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.508757 3 C s 183 2.201536 8 H s
213 2.148329 11 H s 72 -1.759974 3 C s
97 1.653639 4 H s 107 1.632857 5 H s
76 1.543986 3 C s 128 1.461495 6 C pz
95 -1.333121 3 C dzz 44 -1.250088 2 C px
Vector 177 Occ=0.000000D+00 E= 3.403884D+00
MO Center= -5.9D-01, 8.2D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.750343 3 C px 213 2.530462 11 H s
183 -2.498527 8 H s 125 -2.281494 6 C s
47 2.267913 2 C s 78 2.053572 3 C py
94 -1.495866 3 C dyz 48 1.462539 2 C px
73 1.382313 3 C px 90 1.388795 3 C dxx
Vector 178 Occ=0.000000D+00 E= 3.432139D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.436407 3 C s 126 2.179646 6 C px
49 -1.797069 2 C py 47 -1.727433 2 C s
125 -1.727010 6 C s 92 1.609784 3 C dxz
51 1.568260 2 C s 65 -1.561182 2 C dyz
129 1.545677 6 C s 45 -1.269420 2 C py
Vector 179 Occ=0.000000D+00 E= 3.489465D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.994560 3 C dxy 80 2.238537 3 C s
85 -1.539288 3 C dxy 140 1.299101 6 C dxy
47 -1.279165 2 C s 125 -1.282498 6 C s
65 -1.052946 2 C dyz 76 1.048534 3 C s
94 -0.969010 3 C dyz 88 0.834907 3 C dyz
Vector 180 Occ=0.000000D+00 E= 3.497456D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.622771 3 C dxz 97 2.231604 4 H s
107 2.226299 5 H s 72 -2.116303 3 C s
93 -1.800641 3 C dyy 76 -1.687099 3 C s
43 -1.466544 2 C s 121 -1.462667 6 C s
125 1.417627 6 C s 47 1.406255 2 C s
Vector 181 Occ=0.000000D+00 E= 3.539738D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.466615 2 C s 129 -3.450195 6 C s
63 -1.632494 2 C dxz 203 -1.533304 10 H s
193 1.512541 9 H s 47 -1.482630 2 C s
125 1.475947 6 C s 97 -1.412368 4 H s
107 1.392467 5 H s 140 1.265369 6 C dxy
Vector 182 Occ=0.000000D+00 E= 3.567194D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.474439 4 H s 107 -3.465762 5 H s
129 -3.380545 6 C s 51 3.358877 2 C s
47 -2.579143 2 C s 125 2.587743 6 C s
75 2.305151 3 C pz 92 -2.003959 3 C dxz
193 1.794899 9 H s 93 -1.776116 3 C dyy
Vector 183 Occ=0.000000D+00 E= 3.596297D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.072039 10 H s 193 3.049761 9 H s
95 -2.437085 3 C dzz 94 2.395069 3 C dyz
61 -2.312092 2 C dxx 72 -2.173066 3 C s
143 -2.000383 6 C dyz 48 1.872434 2 C px
76 1.829420 3 C s 141 -1.720906 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.685478D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.734052 3 C s 51 -4.935420 2 C s
129 -4.929789 6 C s 122 -1.142410 6 C px
98 -1.109162 4 H s 108 -1.103510 5 H s
130 1.036920 6 C px 91 -1.026856 3 C dxy
45 0.983055 2 C py 74 0.898250 3 C py
Vector 185 Occ=0.000000D+00 E= 3.755633D+00
MO Center= -2.1D-01, 2.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.072400 2 C s 129 -2.039903 6 C s
47 1.770933 2 C s 125 -1.767468 6 C s
48 1.484274 2 C px 128 1.472262 6 C pz
79 -1.251358 3 C pz 52 1.234981 2 C px
6 -1.069894 1 Cl s 150 1.074604 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.763798D+00
MO Center= -2.1D-01, 3.3D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.450664 3 C s 129 -2.098149 6 C s
51 -2.044096 2 C s 76 1.206864 3 C s
125 -0.730345 6 C s 47 -0.686175 2 C s
63 0.619293 2 C dxz 166 0.620828 7 Cl s
22 0.610414 1 Cl s 57 -0.586144 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.781665D+00
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.168872 2 C s 125 -1.174686 6 C s
141 -0.863654 6 C dxz 79 -0.720162 3 C pz
62 0.714419 2 C dxy 140 -0.683666 6 C dxy
124 -0.616497 6 C pz 6 -0.568578 1 Cl s
150 0.569431 7 Cl s 48 0.557980 2 C px
Vector 188 Occ=0.000000D+00 E= 3.825740D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.308348 3 C s 51 -2.356840 2 C s
129 -2.343817 6 C s 76 -1.492242 3 C s
78 1.139083 3 C py 97 -1.044991 4 H s
107 -1.038333 5 H s 98 -0.965352 4 H s
108 -0.960116 5 H s 72 0.911285 3 C s
Vector 189 Occ=0.000000D+00 E= 3.839553D+00
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.294665 3 C pz 79 1.045499 3 C pz
78 -1.028578 3 C py 98 1.025379 4 H s
108 -1.020221 5 H s 193 -1.016880 9 H s
203 1.018901 10 H s 51 1.002132 2 C s
129 -0.982102 6 C s 61 0.847532 2 C dxx
Vector 190 Occ=0.000000D+00 E= 3.866096D+00
MO Center= -6.3D-01, 8.7D-01, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.696950 3 C s 51 -2.106510 2 C s
129 -2.092576 6 C s 72 0.810734 3 C s
107 -0.803266 5 H s 97 -0.798749 4 H s
6 -0.743781 1 Cl s 150 -0.743761 7 Cl s
82 -0.714799 3 C py 78 0.641211 3 C py
Vector 191 Occ=0.000000D+00 E= 3.932706D+00
MO Center= -3.1D-01, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.583420 6 C s 51 2.556406 2 C s
125 1.788741 6 C s 47 -1.772943 2 C s
6 1.412231 1 Cl s 150 -1.406986 7 Cl s
79 -1.278580 3 C pz 48 -1.224705 2 C px
127 -1.226471 6 C py 126 -1.022647 6 C px
Vector 192 Occ=0.000000D+00 E= 3.941986D+00
MO Center= -3.3D-01, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.634007 2 C s 129 -2.607744 6 C s
50 -1.205369 2 C pz 127 0.952141 6 C py
81 0.892350 3 C px 82 0.882267 3 C py
77 -0.766417 3 C px 126 -0.706021 6 C px
130 0.709543 6 C px 98 -0.676829 4 H s
Vector 193 Occ=0.000000D+00 E= 3.946384D+00
MO Center= -2.7D-01, 4.5D-01, 2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.692553 3 C s 50 -1.321474 2 C pz
72 -1.146023 3 C s 127 -1.025033 6 C py
22 -0.840887 1 Cl s 166 -0.833062 7 Cl s
93 -0.826476 3 C dyy 129 0.801916 6 C s
51 0.780091 2 C s 150 -0.779042 7 Cl s
Vector 194 Occ=0.000000D+00 E= 4.019948D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.666233 3 C s 47 -2.433208 2 C s
125 -2.424602 6 C s 126 1.233732 6 C px
72 -1.176747 3 C s 80 1.164720 3 C s
78 -1.105346 3 C py 48 -0.966763 2 C px
93 -0.864783 3 C dyy 77 0.805089 3 C px
Vector 195 Occ=0.000000D+00 E= 4.055400D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.733887 2 C s 129 -3.735886 6 C s
47 1.350502 2 C s 125 -1.346221 6 C s
203 1.346243 10 H s 193 -1.339127 9 H s
77 -1.213318 3 C px 22 -1.189878 1 Cl s
166 1.194080 7 Cl s 122 -1.075878 6 C px
Vector 196 Occ=0.000000D+00 E= 4.093981D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.440649 2 C s 129 -4.443475 6 C s
22 -2.050753 1 Cl s 166 2.058065 7 Cl s
47 1.682882 2 C s 125 -1.682178 6 C s
6 1.333520 1 Cl s 150 -1.339448 7 Cl s
73 -1.107615 3 C px 184 -1.086814 8 H s
Vector 197 Occ=0.000000D+00 E= 4.122225D+00
MO Center= -6.3D-01, 8.6D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.780447 3 C s 80 3.647423 3 C s
78 -1.594348 3 C py 72 -1.517783 3 C s
77 1.167848 3 C px 95 -1.134233 3 C dzz
79 -1.027955 3 C pz 129 -0.939268 6 C s
51 -0.922874 2 C s 61 -0.853396 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.311713D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.702643 1 Cl s 150 5.728072 7 Cl s
51 4.093795 2 C s 129 4.099906 6 C s
22 -3.844568 1 Cl s 166 -3.855523 7 Cl s
5 2.818108 1 Cl s 149 2.831221 7 Cl s
37 -2.168500 1 Cl dzz 179 -2.148774 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.393136D+00
MO Center= -2.0D-01, 3.0D-02, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.609689 1 Cl s 150 5.640097 7 Cl s
5 4.049946 1 Cl s 149 2.982128 7 Cl s
32 -2.858550 1 Cl dxx 35 -2.855860 1 Cl dyy
37 -2.688146 1 Cl dzz 4 -2.346513 1 Cl s
176 -2.101789 7 Cl dxx 31 -2.052202 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.394716D+00
MO Center= 4.4D-01, -3.6D-01, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 9.362375 7 Cl s 6 -7.857893 1 Cl s
149 5.053710 7 Cl s 5 -4.258144 1 Cl s
176 -3.510866 7 Cl dxx 181 -3.478047 7 Cl dzz
179 -3.436949 7 Cl dyy 32 2.948775 1 Cl dxx
35 2.936704 1 Cl dyy 148 -2.905634 7 Cl s
Vector 201 Occ=0.000000D+00 E= 4.655100D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.279307 2 C s 129 -5.299708 6 C s
166 1.854210 7 Cl s 22 -1.844889 1 Cl s
73 1.447661 3 C px 122 1.164591 6 C px
214 1.006719 11 H s 45 1.000748 2 C py
184 -0.999863 8 H s 77 0.973488 3 C px
Vector 202 Occ=0.000000D+00 E= 4.748239D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.783833 3 C s 51 -3.862165 2 C s
129 -3.835569 6 C s 76 -1.884748 3 C s
72 1.523787 3 C s 47 1.424614 2 C s
125 1.427920 6 C s 90 1.218734 3 C dxx
93 1.031345 3 C dyy 45 -0.960101 2 C py
Vector 203 Occ=0.000000D+00 E= 4.850709D+00
MO Center= -5.3D-01, 1.4D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.271527 6 C s 52 1.201904 2 C px
51 1.084413 2 C s 183 0.910510 8 H s
184 -0.850121 8 H s 213 -0.830962 11 H s
44 -0.759349 2 C px 196 -0.750411 9 H px
132 0.745874 6 C pz 194 0.725031 9 H s
Vector 204 Occ=0.000000D+00 E= 4.855079D+00
MO Center= -5.1D-02, 6.6D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.504254 3 C s 76 -1.122570 3 C s
72 1.083143 3 C s 51 -0.971596 2 C s
166 -0.973913 7 Cl s 203 -0.958478 10 H s
44 -0.952638 2 C px 22 -0.939373 1 Cl s
193 -0.895926 9 H s 95 0.862748 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.904904D+00
MO Center= -8.9D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.224974 6 C s 51 2.205659 2 C s
75 1.176614 3 C pz 82 1.175553 3 C py
83 -1.052720 3 C pz 97 1.024423 4 H s
98 -1.021659 4 H s 107 -1.024860 5 H s
108 1.016048 5 H s 74 -0.858877 3 C py
Vector 206 Occ=0.000000D+00 E= 8.587814D+00
MO Center= -4.1D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.129346 2 C s 43 4.062316 2 C s
76 3.973838 3 C s 121 3.860364 6 C s
125 3.825385 6 C s 72 3.530279 3 C s
58 -2.002549 2 C dyy 55 -1.990939 2 C dxx
60 -1.993323 2 C dzz 133 -1.906124 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.590841D+00
MO Center= -2.0D-01, 3.5D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.460590 6 C s 47 6.267834 2 C s
121 -4.320276 6 C s 43 4.130815 2 C s
138 2.317322 6 C dzz 133 2.303231 6 C dxx
136 2.314686 6 C dyy 55 -2.213414 2 C dxx
58 -2.219393 2 C dyy 60 -2.222904 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.681265D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.471005 3 C s 72 4.904691 3 C s
47 -4.312163 2 C s 125 -4.310939 6 C s
87 -2.698712 3 C dyy 89 -2.705747 3 C dzz
84 -2.668926 3 C dxx 95 -2.563429 3 C dzz
93 -2.502837 3 C dyy 90 -2.424968 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415435D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.765391 1 Cl s 150 3.752244 7 Cl s
5 3.411859 1 Cl s 149 3.398648 7 Cl s
3 -2.226950 1 Cl s 147 -2.218579 7 Cl s
26 -1.854369 1 Cl dxx 29 -1.853159 1 Cl dyy
31 -1.861510 1 Cl dzz 170 -1.849316 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417091D+01
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.793526 1 Cl s 150 3.809409 7 Cl s
5 -3.451831 1 Cl s 149 3.464395 7 Cl s
3 2.218755 1 Cl s 147 -2.227134 7 Cl s
173 -1.874725 7 Cl dyy 26 1.863333 1 Cl dxx
29 1.865214 1 Cl dyy 31 1.868751 1 Cl dzz
Vector 211 Occ=0.000000D+00 E= 2.580219D+01
MO Center= 2.6D-01, -3.7D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.146260 7 Cl pz 153 2.128976 7 Cl pz
11 2.084931 1 Cl py 8 2.068050 1 Cl py
159 -1.528726 7 Cl pz 14 -1.484258 1 Cl py
10 -1.246964 1 Cl px 7 -1.236968 1 Cl px
13 0.888147 1 Cl px 154 -0.849593 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586174D+01
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.370447 1 Cl py 8 2.352405 1 Cl py
156 -1.894271 7 Cl pz 153 -1.879968 7 Cl pz
14 -1.693591 1 Cl py 154 1.482736 7 Cl px
151 1.471350 7 Cl px 159 1.354285 7 Cl pz
157 -1.058561 7 Cl px 17 0.930832 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598396D+01
MO Center= 2.5D-01, -3.7D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.386924 1 Cl px 7 2.371521 1 Cl px
13 -1.722794 1 Cl px 154 1.626318 7 Cl px
151 1.615662 7 Cl px 155 1.565613 7 Cl py
152 1.555607 7 Cl py 157 -1.172669 7 Cl px
158 -1.130929 7 Cl py 16 0.982261 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.600945D+01
MO Center= 2.9D-01, -3.7D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.777504 3 C s 154 -2.130177 7 Cl px
151 -2.116637 7 Cl px 10 2.014629 1 Cl px
7 2.001984 1 Cl px 157 1.537100 7 Cl px
13 -1.455549 1 Cl px 22 -1.288859 1 Cl s
166 -1.287445 7 Cl s 11 1.278963 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.694492D+01
MO Center= 2.5D-01, -3.5D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.465022 1 Cl pz 12 2.458720 1 Cl pz
152 2.049268 7 Cl py 155 2.043910 7 Cl py
15 -1.923981 1 Cl pz 158 -1.601195 7 Cl py
18 1.430740 1 Cl pz 161 1.198892 7 Cl py
153 -1.123488 7 Cl pz 156 -1.120548 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.725852D+01
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.525408 1 Cl pz 12 2.512762 1 Cl pz
47 -2.043322 2 C s 125 2.048475 6 C s
15 -2.001709 1 Cl pz 152 -1.897014 7 Cl py
155 -1.887232 7 Cl py 18 1.545672 1 Cl pz
158 1.507270 7 Cl py 153 1.322012 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477763D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.930338 3 C s 47 3.980103 2 C s
125 3.970409 6 C s 72 3.760450 3 C s
43 3.328673 2 C s 121 3.325677 6 C s
68 -2.866721 3 C s 39 -2.456183 2 C s
117 -2.452415 6 C s 90 -1.886150 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498021D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.517792 2 C s 125 -7.526806 6 C s
43 3.550701 2 C s 121 -3.555779 6 C s
39 -3.190629 2 C s 117 3.194612 6 C s
61 -2.460582 2 C dxx 142 2.413183 6 C dyy
66 -2.267449 2 C dzz 139 2.219804 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.550289D+01
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.654191 3 C s 47 -5.827565 2 C s
125 -5.824247 6 C s 72 3.631960 3 C s
68 -3.523772 3 C s 95 -2.704263 3 C dzz
93 -2.630689 3 C dyy 90 -2.548464 3 C dxx
87 -2.159367 3 C dyy 89 -2.165439 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211352D+02
MO Center= 2.6D-01, -3.7D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.402701 1 Cl s 146 1.395963 7 Cl s
3 -1.251480 1 Cl s 147 -1.245469 7 Cl s
1 -1.102385 1 Cl s 145 -1.097090 7 Cl s
6 0.848633 1 Cl s 150 0.844805 7 Cl s
5 0.763546 1 Cl s 149 0.759774 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211497D+02
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.396077 1 Cl s 146 -1.402816 7 Cl s
3 -1.246013 1 Cl s 147 1.252028 7 Cl s
1 -1.097114 1 Cl s 145 1.102409 7 Cl s
150 -0.855145 7 Cl s 6 0.850675 1 Cl s
5 0.772065 1 Cl s 149 -0.775667 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019710D+02
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653829 7 Cl s 145 0.411803 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019710D+02
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653829 1 Cl s 1 0.411803 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050090D+01
MO Center= -1.3D+00, -1.7D-01, -2.0D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.564907 2 C s 39 0.455130 2 C s
47 0.058004 2 C s
Vector 4 Occ=1.000000D+00 E=-1.050083D+01
MO Center= 8.1D-01, 8.3D-01, 6.3D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.564906 6 C s 117 0.455128 6 C s
125 0.057780 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044499D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565122 3 C s 68 0.455083 3 C s
76 0.065182 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778161D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609406 7 Cl s 147 0.502766 7 Cl s
146 -0.327772 7 Cl s 145 -0.121682 7 Cl s
4 -0.026974 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778132D+00
MO Center= -8.2D-01, -8.8D-02, -1.9D+00, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609411 1 Cl s 3 0.502767 1 Cl s
2 -0.327772 1 Cl s 1 -0.121682 1 Cl s
148 0.027082 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513581D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.027753 7 Cl py 153 -0.562843 7 Cl pz
151 -0.377632 7 Cl px 155 0.275960 7 Cl py
156 -0.151127 7 Cl pz 154 -0.101398 7 Cl px
158 0.045003 7 Cl py
Vector 9 Occ=1.000000D+00 E=-7.513551D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185277 1 Cl pz 7 -0.327273 1 Cl px
12 0.318256 1 Cl pz 10 -0.087876 1 Cl px
8 -0.060745 1 Cl py 15 0.051879 1 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.505667D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.067784 7 Cl pz 152 0.609551 7 Cl py
156 0.286684 7 Cl pz 155 0.163656 7 Cl py
151 0.067504 7 Cl px 159 0.046482 7 Cl pz
158 0.026550 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505640D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.006203 1 Cl px 8 -0.666671 1 Cl py
10 0.270150 1 Cl px 9 0.243676 1 Cl pz
11 -0.178993 1 Cl py 12 0.065421 1 Cl pz
13 0.043802 1 Cl px 14 -0.029037 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504059D+00
MO Center= 1.4D+00, -6.5D-01, 1.4D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.170424 7 Cl px 154 0.314180 7 Cl px
152 0.296768 7 Cl py 153 -0.243387 7 Cl pz
155 0.079662 7 Cl py 156 -0.065334 7 Cl pz
157 0.050097 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.504031D+00
MO Center= -8.2D-01, -8.7D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.033814 1 Cl py 7 0.630024 1 Cl px
11 0.277510 1 Cl py 9 0.226938 1 Cl pz
10 0.169118 1 Cl px 12 0.060917 1 Cl pz
14 0.044264 1 Cl py 13 0.026947 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.127559D+00
MO Center= -2.6D-02, 4.9D-02, 4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.364250 7 Cl s 5 0.360131 1 Cl s
121 0.207454 6 C s 43 0.205824 2 C s
148 -0.199780 7 Cl s 4 -0.197514 1 Cl s
72 0.165075 3 C s 150 0.114739 7 Cl s
6 0.113390 1 Cl s 147 -0.108756 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.098336D+00
MO Center= 1.1D-01, -1.6D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.452850 1 Cl s 149 -0.449494 7 Cl s
4 -0.247500 1 Cl s 148 0.245664 7 Cl s
43 0.170891 2 C s 121 -0.168925 6 C s
6 0.147126 1 Cl s 150 -0.146056 7 Cl s
3 -0.134876 1 Cl s 147 0.133870 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.959263D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.345473 1 Cl s 149 0.345211 7 Cl s
72 -0.324246 3 C s 4 -0.187313 1 Cl s
148 -0.187170 7 Cl s 43 -0.149218 2 C s
121 -0.149126 6 C s 6 0.129389 1 Cl s
150 0.129307 7 Cl s 68 0.118012 3 C s
Vector 17 Occ=1.000000D+00 E=-9.029258D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.312372 2 C s 121 -0.312429 6 C s
5 -0.255588 1 Cl s 149 0.255854 7 Cl s
4 0.139300 1 Cl s 148 -0.139439 7 Cl s
6 -0.118331 1 Cl s 150 0.118441 7 Cl s
39 -0.102668 2 C s 117 0.102694 6 C s
Vector 18 Occ=1.000000D+00 E=-8.176168D-01
MO Center= -3.0D-01, 4.0D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260768 3 C s 43 -0.216680 2 C s
121 -0.216485 6 C s 5 0.174446 1 Cl s
149 0.174544 7 Cl s 76 0.133234 3 C s
122 -0.098819 6 C px 6 0.097790 1 Cl s
150 0.097834 7 Cl s 4 -0.094911 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.172506D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182457 2 C px 80 -0.168334 3 C s
193 -0.143946 9 H s 203 -0.144216 10 H s
40 0.125369 2 C px 123 -0.113505 6 C py
74 -0.111102 3 C py 124 -0.107781 6 C pz
48 0.106846 2 C px 16 0.103145 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.088766D-01
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.167162 3 C pz 18 -0.138238 1 Cl pz
51 0.136798 2 C s 124 0.136724 6 C pz
129 -0.136621 6 C s 45 -0.130793 2 C py
160 -0.123200 7 Cl px 71 0.114812 3 C pz
97 -0.114648 4 H s 107 0.114820 5 H s
Vector 21 Occ=1.000000D+00 E=-6.657885D-01
MO Center= -1.5D-01, 2.0D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.198929 1 Cl pz 161 -0.165803 7 Cl py
162 0.157408 7 Cl pz 73 0.155760 3 C px
123 0.141419 6 C py 122 -0.132811 6 C px
45 -0.131889 2 C py 46 -0.132392 2 C pz
9 -0.125980 1 Cl pz 150 0.116988 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.489255D-01
MO Center= 6.8D-02, -9.5D-02, -6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.244905 1 Cl pz 161 0.244757 7 Cl py
9 -0.154860 1 Cl pz 152 -0.154052 7 Cl py
124 0.151278 6 C pz 46 -0.145404 2 C pz
45 0.120651 2 C py 160 -0.118409 7 Cl px
6 -0.116202 1 Cl s 150 -0.115341 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.235746D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.201298 2 C px 48 0.160303 2 C px
122 0.154435 6 C px 16 0.148233 1 Cl px
193 -0.135131 9 H s 203 0.134968 10 H s
40 0.132778 2 C px 160 0.132404 7 Cl px
73 -0.131325 3 C px 123 0.108839 6 C py
Vector 24 Occ=1.000000D+00 E=-6.037625D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.205199 7 Cl pz 17 0.175781 1 Cl py
18 -0.155099 1 Cl pz 74 -0.144123 3 C py
153 -0.126444 7 Cl pz 80 -0.123372 3 C s
97 -0.121829 4 H s 107 -0.121776 5 H s
45 0.113287 2 C py 78 -0.113316 3 C py
Vector 25 Occ=1.000000D+00 E=-5.776964D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.191176 3 C pz 161 -0.184277 7 Cl py
18 0.181472 1 Cl pz 97 -0.172552 4 H s
107 0.172750 5 H s 51 -0.155274 2 C s
129 0.155467 6 C s 79 0.146295 3 C pz
74 -0.136579 3 C py 71 0.131419 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.390902D-01
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.384043 3 C s 160 0.383065 7 Cl px
17 -0.300925 1 Cl py 163 0.230916 7 Cl px
16 -0.229570 1 Cl px 151 -0.228610 7 Cl px
8 0.179718 1 Cl py 20 -0.178726 1 Cl py
157 0.171201 7 Cl px 19 -0.144052 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.270856D-01
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.360186 7 Cl px 17 0.300910 1 Cl py
16 0.232268 1 Cl px 163 0.223050 7 Cl px
151 -0.215263 7 Cl px 20 0.184129 1 Cl py
8 -0.179162 1 Cl py 157 0.162067 7 Cl px
19 0.145500 1 Cl px 7 -0.138711 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.033990D-01
MO Center= 1.9D-01, -2.7D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.346660 7 Cl pz 16 0.285436 1 Cl px
17 -0.260728 1 Cl py 165 0.220579 7 Cl pz
153 -0.208080 7 Cl pz 19 0.184322 1 Cl px
161 0.178507 7 Cl py 7 -0.170603 1 Cl px
20 -0.157986 1 Cl py 8 0.155356 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.531343D-01
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.354114 3 C s 162 0.324114 7 Cl pz
16 -0.301094 1 Cl px 17 0.214428 1 Cl py
165 0.207500 7 Cl pz 19 -0.195574 1 Cl px
153 -0.191759 7 Cl pz 161 0.188668 7 Cl py
7 0.179401 1 Cl px 159 0.142523 7 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.732187D-01
MO Center= -2.7D-02, -3.6D-02, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.945271 2 C s 129 1.889670 6 C s
80 -1.589013 3 C s 22 -1.208515 1 Cl s
166 -1.161773 7 Cl s 47 0.749890 2 C s
125 0.730802 6 C s 131 -0.492271 6 C py
54 -0.488843 2 C pz 21 -0.410777 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.674933D-01
MO Center= 6.4D-02, -1.3D-02, 4.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.285827 6 C s 51 1.188123 2 C s
166 1.070565 7 Cl s 22 -1.010867 1 Cl s
54 -0.481731 2 C pz 125 -0.452383 6 C s
47 0.414686 2 C s 131 0.410861 6 C py
25 -0.375867 1 Cl pz 21 -0.366936 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.438023D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.927356 3 C s 76 0.760548 3 C s
185 -0.711162 8 H s 215 -0.710033 11 H s
195 -0.534782 9 H s 205 -0.533112 10 H s
53 -0.447016 2 C py 99 -0.441012 4 H s
109 -0.440222 5 H s 131 0.417645 6 C py
Vector 33 Occ=0.000000D+00 E=-1.180412D-01
MO Center= -3.2D-01, 4.7D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.134314 5 H s 99 1.065119 4 H s
129 -0.933718 6 C s 215 0.891560 11 H s
185 -0.757052 8 H s 51 0.730539 2 C s
83 0.723446 3 C pz 195 -0.641801 9 H s
205 0.575634 10 H s 82 -0.481955 3 C py
Vector 34 Occ=0.000000D+00 E=-1.174008D-01
MO Center= -3.3D-01, 4.3D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.612056 3 C s 51 -2.054170 2 C s
129 -1.964052 6 C s 185 1.301852 8 H s
215 1.213784 11 H s 76 0.820739 3 C s
99 -0.723132 4 H s 205 -0.656798 10 H s
52 -0.613868 2 C px 109 -0.604091 5 H s
Vector 35 Occ=0.000000D+00 E=-1.049607D-01
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.539901 9 H s 205 -1.539150 10 H s
131 1.407819 6 C py 99 1.143482 4 H s
109 -1.146680 5 H s 82 -1.045875 3 C py
52 1.029218 2 C px 81 -1.011427 3 C px
54 -0.952292 2 C pz 22 -0.744231 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.768192D-02
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.941207 9 H s 205 1.944773 10 H s
99 -1.460998 4 H s 109 -1.458387 5 H s
52 1.087286 2 C px 80 1.033752 3 C s
131 -0.960177 6 C py 185 -0.886274 8 H s
215 -0.884560 11 H s 82 0.863585 3 C py
Vector 37 Occ=0.000000D+00 E=-7.784491D-02
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.154614 3 C s 51 -11.240937 2 C s
129 -11.252785 6 C s 130 2.925609 6 C px
82 -2.849874 3 C py 53 -2.357735 2 C py
52 -2.178665 2 C px 76 2.158912 3 C s
81 2.080440 3 C px 83 -1.830126 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.307083D-02
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.315244 8 H s 215 -2.314473 11 H s
99 1.353227 4 H s 109 -1.355895 5 H s
195 -1.268933 9 H s 205 1.273609 10 H s
54 -1.184944 2 C pz 132 -1.010916 6 C pz
22 -0.754572 1 Cl s 166 0.742778 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.160365D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.737486 2 C s 129 -4.717752 6 C s
130 2.809364 6 C px 53 2.390494 2 C py
83 1.994002 3 C pz 52 1.783055 2 C px
99 1.775053 4 H s 109 -1.772503 5 H s
81 1.154389 3 C px 22 -1.111585 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.095252D-02
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.293912 3 C s 22 -2.382748 1 Cl s
166 -2.386325 7 Cl s 82 -1.753626 3 C py
54 -1.479036 2 C pz 81 1.280610 3 C px
131 -1.240716 6 C py 83 -1.126142 3 C pz
25 -1.105621 1 Cl pz 169 0.950638 7 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.017601D-02
MO Center= -2.6D-01, 3.6D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.576423 2 C s 129 -4.590207 6 C s
22 -2.541451 1 Cl s 166 2.527816 7 Cl s
52 2.264786 2 C px 81 -2.265819 3 C px
131 2.237279 6 C py 99 -2.129217 4 H s
109 2.126648 5 H s 83 -2.078166 3 C pz
Vector 42 Occ=0.000000D+00 E=-3.533502D-02
MO Center= 5.7D-01, -7.9D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.859485 7 Cl s 22 1.834215 1 Cl s
25 1.542207 1 Cl pz 80 -1.432625 3 C s
167 -1.291548 7 Cl px 52 -1.230180 2 C px
195 -1.191686 9 H s 205 -1.192421 10 H s
131 0.935458 6 C py 168 0.888964 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.664090D-02
MO Center= -4.3D-02, 6.8D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.334991 3 C s 129 -11.001879 6 C s
51 -10.805770 2 C s 130 3.952097 6 C px
82 -3.242798 3 C py 81 2.431507 3 C px
52 -2.343390 2 C px 53 -2.299409 2 C py
54 -2.292083 2 C pz 83 -2.071811 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.615476D-02
MO Center= 3.8D-01, -5.2D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.976685 2 C s 129 -9.727850 6 C s
81 4.741391 3 C px 53 3.565029 2 C py
130 3.064416 6 C px 83 2.560285 3 C pz
82 1.889475 3 C py 132 -1.780583 6 C pz
185 1.604554 8 H s 215 -1.594615 11 H s
Vector 45 Occ=0.000000D+00 E=-1.503176D-02
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.993496 3 C s 166 2.048178 7 Cl s
22 2.037269 1 Cl s 76 -1.861956 3 C s
131 1.603922 6 C py 129 -1.462992 6 C s
51 -1.413336 2 C s 99 -1.318688 4 H s
109 -1.315033 5 H s 54 1.185096 2 C pz
Vector 46 Occ=0.000000D+00 E=-1.032178D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.272823 2 C s 129 -3.275852 6 C s
131 2.173838 6 C py 52 1.770708 2 C px
22 -1.649722 1 Cl s 166 1.644689 7 Cl s
54 -1.340225 2 C pz 83 1.334462 3 C pz
53 1.322692 2 C py 130 1.145087 6 C px
Vector 47 Occ=0.000000D+00 E=-7.514544D-03
MO Center= 6.4D-02, -9.2D-02, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.547211 2 C s 129 -3.174064 6 C s
53 2.152131 2 C py 132 -2.127502 6 C pz
166 1.879093 7 Cl s 22 -1.854312 1 Cl s
109 1.724849 5 H s 99 -1.640849 4 H s
24 -1.416074 1 Cl py 169 1.240609 7 Cl pz
Vector 48 Occ=0.000000D+00 E=-7.017764D-03
MO Center= -7.1D-02, 9.7D-02, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.723759 3 C s 129 -7.810850 6 C s
51 -7.732975 2 C s 195 2.052194 9 H s
205 2.052835 10 H s 99 -1.730279 4 H s
109 -1.636930 5 H s 82 -1.585225 3 C py
81 1.194415 3 C px 184 1.131435 8 H s
Vector 49 Occ=0.000000D+00 E= 6.961016D-03
MO Center= -3.5D-01, 6.2D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.385660 6 C s 51 8.763975 2 C s
80 -5.483450 3 C s 82 3.472990 3 C py
81 -2.753906 3 C px 205 -2.219869 10 H s
83 2.026324 3 C pz 195 -2.004841 9 H s
132 -1.906906 6 C pz 166 -1.584294 7 Cl s
Vector 50 Occ=0.000000D+00 E= 6.999862D-03
MO Center= -3.2D-01, 3.0D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.608770 2 C s 129 -14.677458 6 C s
83 4.123899 3 C pz 22 -3.802881 1 Cl s
81 3.778853 3 C px 166 3.653214 7 Cl s
185 -2.984888 8 H s 215 2.881031 11 H s
109 -2.607556 5 H s 99 2.445602 4 H s
Vector 51 Occ=0.000000D+00 E= 1.438965D-02
MO Center= -6.9D-01, 1.0D+00, 6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.286697 6 C s 51 18.059884 2 C s
52 8.798494 2 C px 205 -7.924142 10 H s
195 7.838492 9 H s 131 6.521874 6 C py
22 -6.050134 1 Cl s 166 6.018720 7 Cl s
130 5.140430 6 C px 215 4.613446 11 H s
Vector 52 Occ=0.000000D+00 E= 1.549253D-02
MO Center= -4.1D-01, 5.0D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.405609 3 C s 51 -6.856495 2 C s
129 -6.113772 6 C s 185 4.638287 8 H s
215 4.444976 11 H s 109 -3.151482 5 H s
132 3.119436 6 C pz 99 -3.076686 4 H s
52 -2.790896 2 C px 54 -2.504439 2 C pz
Vector 53 Occ=0.000000D+00 E= 2.373222D-02
MO Center= -1.1D+00, 1.5D+00, 9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.161777 2 C s 129 -13.160613 6 C s
81 6.414623 3 C px 99 -5.248834 4 H s
109 5.251599 5 H s 82 4.645588 3 C py
53 3.612560 2 C py 195 -3.370476 9 H s
205 3.371634 10 H s 132 -3.056431 6 C pz
Vector 54 Occ=0.000000D+00 E= 2.740181D-02
MO Center= 3.2D-01, -4.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.779652 3 C s 129 5.356557 6 C s
51 5.273423 2 C s 185 -4.336600 8 H s
215 -4.328656 11 H s 76 3.206611 3 C s
130 2.881304 6 C px 168 -2.255112 7 Cl py
47 -2.147550 2 C s 125 -2.146503 6 C s
Vector 55 Occ=0.000000D+00 E= 3.670843D-02
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.498125 3 C pz 99 6.273022 4 H s
109 -6.284181 5 H s 132 -6.301980 6 C pz
185 6.273496 8 H s 215 -6.290680 11 H s
53 4.990887 2 C py 82 -3.982056 3 C py
81 3.772697 3 C px 52 -3.269452 2 C px
Vector 56 Occ=0.000000D+00 E= 4.224960D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.888918 6 C px 22 3.790234 1 Cl s
166 -3.790352 7 Cl s 81 3.481616 3 C px
185 3.408557 8 H s 215 -3.422715 11 H s
53 3.141960 2 C py 83 2.265996 3 C pz
99 2.001757 4 H s 109 -2.010859 5 H s
Vector 57 Occ=0.000000D+00 E= 4.511931D-02
MO Center= -6.4D-01, 8.8D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.764201 3 C s 51 -16.406720 2 C s
129 -16.404596 6 C s 195 5.921105 9 H s
205 5.930259 10 H s 53 -4.635250 2 C py
99 -4.452339 4 H s 109 -4.404654 5 H s
22 4.173126 1 Cl s 166 4.149210 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.212801D-02
MO Center= 1.1D-01, -1.5D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.683725 1 Cl s 166 -9.702151 7 Cl s
54 8.238387 2 C pz 82 6.615190 3 C py
131 -6.427195 6 C py 81 5.341238 3 C px
83 -4.210407 3 C pz 132 4.034632 6 C pz
185 -3.977221 8 H s 215 3.984070 11 H s
Vector 59 Occ=0.000000D+00 E= 8.122563D-02
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.314247 3 C s 22 -12.634927 1 Cl s
166 -12.621186 7 Cl s 129 -9.105585 6 C s
51 -8.942635 2 C s 54 -7.455488 2 C pz
130 6.470024 6 C px 82 -6.400416 3 C py
131 -5.577703 6 C py 81 4.722372 3 C px
Vector 60 Occ=0.000000D+00 E= 8.429734D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.498247 3 C s 51 -29.207831 2 C s
129 -29.186554 6 C s 22 8.881950 1 Cl s
166 8.890014 7 Cl s 130 8.488886 6 C px
52 -7.238048 2 C px 82 -6.581656 3 C py
53 -5.588082 2 C py 81 4.792802 3 C px
Vector 61 Occ=0.000000D+00 E= 9.405176D-02
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.842665 2 C s 129 -28.800556 6 C s
81 12.466134 3 C px 130 9.081223 6 C px
53 7.574418 2 C py 82 7.526306 3 C py
166 5.653840 7 Cl s 22 -5.577435 1 Cl s
52 4.371570 2 C px 54 2.995631 2 C pz
Vector 62 Occ=0.000000D+00 E= 1.023686D-01
MO Center= 2.9D-02, -3.9D-02, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.428494 6 C s 51 13.988560 2 C s
52 9.351143 2 C px 130 6.195213 6 C px
195 5.649670 9 H s 205 -5.625130 10 H s
131 5.358732 6 C py 132 5.313910 6 C pz
83 4.468170 3 C pz 215 4.448424 11 H s
Vector 63 Occ=0.000000D+00 E= 1.054351D-01
MO Center= -8.2D-02, 1.1D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.559189 2 C s 129 35.432960 6 C s
80 -31.169096 3 C s 22 -13.118987 1 Cl s
166 -13.165530 7 Cl s 76 -7.371089 3 C s
185 -4.127270 8 H s 215 -4.072874 11 H s
184 -3.675299 8 H s 214 -3.648733 11 H s
Vector 64 Occ=0.000000D+00 E= 1.503924D-01
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.246409 2 C s 129 -54.248934 6 C s
22 -18.930065 1 Cl s 166 18.970348 7 Cl s
81 9.412136 3 C px 52 8.097359 2 C px
131 7.988509 6 C py 130 6.050277 6 C px
53 5.162513 2 C py 25 -4.594874 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.638822D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.479394 3 C s 22 -10.932812 1 Cl s
166 -10.923254 7 Cl s 129 -8.143991 6 C s
51 -8.090727 2 C s 82 -5.279178 3 C py
98 -5.059713 4 H s 108 -5.057986 5 H s
54 -4.931933 2 C pz 47 -4.381844 2 C s
Vector 66 Occ=0.000000D+00 E= 1.982673D-01
MO Center= -7.5D-02, 1.0D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.278579 3 C s 80 -5.363571 3 C s
51 4.909230 2 C s 129 4.911381 6 C s
72 -3.034684 3 C s 82 2.719271 3 C py
81 -1.986725 3 C px 83 1.750101 3 C pz
98 -1.677407 4 H s 108 -1.677421 5 H s
Vector 67 Occ=0.000000D+00 E= 2.101437D-01
MO Center= 2.8D-02, -3.9D-02, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.997383 3 C s 22 -2.013726 1 Cl s
166 -1.998872 7 Cl s 125 -1.913557 6 C s
47 -1.887586 2 C s 129 -1.769543 6 C s
51 -1.735749 2 C s 54 -1.535738 2 C pz
82 -1.524329 3 C py 81 1.118184 3 C px
Vector 68 Occ=0.000000D+00 E= 2.262139D-01
MO Center= -2.9D-02, 3.9D-02, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.693806 2 C s 125 -5.660579 6 C s
6 -2.502720 1 Cl s 150 2.509646 7 Cl s
52 -2.437300 2 C px 131 -1.923760 6 C py
81 1.889833 3 C px 43 -1.867611 2 C s
121 1.858826 6 C s 82 1.441653 3 C py
Vector 69 Occ=0.000000D+00 E= 2.360258D-01
MO Center= -7.1D-02, 9.8D-02, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.533230 6 C s 51 12.390052 2 C s
22 -9.919726 1 Cl s 166 -9.954892 7 Cl s
80 8.638239 3 C s 131 -4.639681 6 C py
52 4.190841 2 C px 184 -3.845101 8 H s
214 -3.838753 11 H s 108 -3.316626 5 H s
Vector 70 Occ=0.000000D+00 E= 2.389236D-01
MO Center= -1.4D-01, 1.0D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.212216 3 C pz 82 4.889450 3 C py
131 -4.402435 6 C py 52 -4.371632 2 C px
51 4.330044 2 C s 109 3.881245 5 H s
99 -3.859829 4 H s 195 -3.722256 9 H s
205 3.373725 10 H s 129 -2.733937 6 C s
Vector 71 Occ=0.000000D+00 E= 2.390334D-01
MO Center= -4.2D-02, 1.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 13.301844 6 C s 51 12.951103 2 C s
80 -6.425982 3 C s 47 4.770652 2 C s
125 4.753742 6 C s 166 -4.085876 7 Cl s
22 -4.036212 1 Cl s 204 -3.862877 10 H s
205 -3.821539 10 H s 194 -3.678463 9 H s
Vector 72 Occ=0.000000D+00 E= 2.430080D-01
MO Center= 7.3D-02, -1.1D-01, -8.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.148806 6 C s 51 7.033044 2 C s
52 4.401845 2 C px 83 -3.866689 3 C pz
132 3.603264 6 C pz 82 3.571125 3 C py
130 3.149828 6 C px 99 -2.643583 4 H s
109 2.627783 5 H s 54 2.538934 2 C pz
Vector 73 Occ=0.000000D+00 E= 2.588960D-01
MO Center= -1.0D-01, 1.4D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.231148 2 C s 129 -6.154898 6 C s
132 5.167356 6 C pz 185 -4.431616 8 H s
215 4.425949 11 H s 52 4.162174 2 C px
83 -3.938090 3 C pz 125 -3.676582 6 C s
47 3.643580 2 C s 53 -3.585575 2 C py
Vector 74 Occ=0.000000D+00 E= 2.719977D-01
MO Center= 5.1D-02, -7.4D-02, -5.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.486847 3 C s 51 -13.613247 2 C s
129 -13.626024 6 C s 76 -8.490554 3 C s
47 6.849527 2 C s 125 6.834902 6 C s
130 3.390617 6 C px 82 -2.483204 3 C py
52 -2.303307 2 C px 53 -2.304365 2 C py
Vector 75 Occ=0.000000D+00 E= 2.823823D-01
MO Center= 5.9D-02, -8.0D-02, -5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.268992 2 C s 129 -8.252056 6 C s
83 -5.974888 3 C pz 99 -4.918387 4 H s
109 4.919715 5 H s 82 4.338450 3 C py
52 3.671475 2 C px 185 -3.397758 8 H s
215 3.398778 11 H s 132 3.241813 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.862799D-01
MO Center= -8.3D-02, 1.1D-01, 7.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.833126 3 C s 129 -5.167454 6 C s
51 -5.124435 2 C s 76 -3.956881 3 C s
82 -2.296563 3 C py 6 -1.729880 1 Cl s
150 -1.731643 7 Cl s 81 1.680438 3 C px
72 1.601672 3 C s 83 -1.474068 3 C pz
Vector 77 Occ=0.000000D+00 E= 3.014472D-01
MO Center= 5.9D-02, -8.3D-02, -5.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.093620 2 C s 129 -19.094583 6 C s
81 5.005131 3 C px 22 -4.044370 1 Cl s
166 4.054360 7 Cl s 82 3.597448 3 C py
130 3.405886 6 C px 52 3.169088 2 C px
184 -2.253669 8 H s 214 2.253814 11 H s
Vector 78 Occ=0.000000D+00 E= 3.103828D-01
MO Center= 6.8D-02, -9.5D-02, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.336482 3 C s 51 -10.298674 2 C s
129 -10.288032 6 C s 47 -4.580963 2 C s
125 -4.586185 6 C s 76 -2.798909 3 C s
130 2.587907 6 C px 22 2.387922 1 Cl s
166 2.394560 7 Cl s 53 -1.867601 2 C py
Vector 79 Occ=0.000000D+00 E= 3.210384D-01
MO Center= -1.0D-01, 1.4D-01, 8.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.649129 6 C s 51 3.621947 2 C s
52 3.575761 2 C px 195 2.832659 9 H s
205 -2.838361 10 H s 131 2.399170 6 C py
185 -2.210823 8 H s 215 2.212980 11 H s
132 2.047508 6 C pz 130 1.760732 6 C px
Vector 80 Occ=0.000000D+00 E= 3.376441D-01
MO Center= -1.5D-02, 2.2D-02, 1.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.620844 3 C s 166 -7.813888 7 Cl s
22 -7.769231 1 Cl s 131 -4.725385 6 C py
52 4.634870 2 C px 195 3.555516 9 H s
205 3.556233 10 H s 184 -2.393384 8 H s
214 -2.397758 11 H s 132 -2.176078 6 C pz
Vector 81 Occ=0.000000D+00 E= 3.427277D-01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.119787 2 C s 129 -4.130030 6 C s
22 -2.710583 1 Cl s 166 2.700362 7 Cl s
50 -1.659382 2 C pz 164 1.547554 7 Cl py
205 1.528399 10 H s 195 -1.517954 9 H s
19 1.423774 1 Cl px 52 -1.320500 2 C px
Vector 82 Occ=0.000000D+00 E= 3.478687D-01
MO Center= -1.5D-01, 2.2D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.364460 2 C s 125 -6.299809 6 C s
166 5.212597 7 Cl s 22 -5.078666 1 Cl s
81 -4.114762 3 C px 82 -4.061103 3 C py
131 3.369329 6 C py 54 -2.723071 2 C pz
109 -2.496964 5 H s 99 2.464778 4 H s
Vector 83 Occ=0.000000D+00 E= 3.480059D-01
MO Center= -1.7D-01, 2.2D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -15.028172 3 C s 51 14.912326 2 C s
129 14.877988 6 C s 22 -7.242612 1 Cl s
166 -7.126603 7 Cl s 52 3.709394 2 C px
130 -2.754842 6 C px 125 -2.699823 6 C s
131 -2.594198 6 C py 47 -2.560112 2 C s
Vector 84 Occ=0.000000D+00 E= 3.846938D-01
MO Center= -3.1D-01, 4.0D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.696929 3 C s 129 -7.095692 6 C s
51 -7.053612 2 C s 22 -3.935673 1 Cl s
166 -3.930412 7 Cl s 76 2.955378 3 C s
205 2.617223 10 H s 195 2.600014 9 H s
82 -2.526746 3 C py 54 -2.456175 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.917074D-01
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.823403 6 C s 47 6.784040 2 C s
194 -4.241839 9 H s 204 4.247970 10 H s
51 4.162995 2 C s 129 -4.066398 6 C s
132 -2.628351 6 C pz 6 -2.336762 1 Cl s
52 -2.301432 2 C px 150 2.285669 7 Cl s
Vector 86 Occ=0.000000D+00 E= 3.967526D-01
MO Center= 3.3D-02, -4.2D-02, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.151871 3 C s 51 -10.748217 2 C s
129 -10.775327 6 C s 47 -7.018794 2 C s
125 -7.024123 6 C s 130 4.042332 6 C px
53 -3.324292 2 C py 76 3.072457 3 C s
166 3.019630 7 Cl s 22 2.991843 1 Cl s
Vector 87 Occ=0.000000D+00 E= 4.068272D-01
MO Center= -9.4D-01, 1.2D+00, 8.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.001478 3 C s 47 3.507391 2 C s
125 2.974325 6 C s 78 2.597601 3 C py
109 2.445083 5 H s 99 2.375724 4 H s
77 -1.871857 3 C px 72 -1.810778 3 C s
79 1.793189 3 C pz 82 -1.756765 3 C py
Vector 88 Occ=0.000000D+00 E= 4.070824D-01
MO Center= -2.0D-01, 3.2D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.976932 1 Cl s 166 -4.896187 7 Cl s
125 4.417975 6 C s 131 -4.358723 6 C py
47 -4.037836 2 C s 52 -3.267784 2 C px
54 2.897542 2 C pz 214 -2.776534 11 H s
184 2.630656 8 H s 6 -2.257360 1 Cl s
Vector 89 Occ=0.000000D+00 E= 4.231095D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.228167 2 C s 129 -6.254365 6 C s
6 -4.190169 1 Cl s 150 4.167359 7 Cl s
52 3.483559 2 C px 98 3.284542 4 H s
108 -3.297230 5 H s 82 -3.048660 3 C py
131 2.849763 6 C py 185 -2.831269 8 H s
Vector 90 Occ=0.000000D+00 E= 4.311537D-01
MO Center= -2.9D-01, 4.1D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.355041 1 Cl s 166 8.390533 7 Cl s
47 6.967246 2 C s 125 6.979446 6 C s
150 -5.237464 7 Cl s 6 -5.193977 1 Cl s
204 -3.505601 10 H s 194 -3.484502 9 H s
131 2.871475 6 C py 54 2.402315 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.489543D-01
MO Center= -4.1D-02, 6.0D-02, 3.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -24.453593 3 C s 51 22.332127 2 C s
129 22.394082 6 C s 76 -5.462051 3 C s
125 5.126416 6 C s 47 5.098161 2 C s
166 -4.472729 7 Cl s 22 -4.433661 1 Cl s
6 -3.727504 1 Cl s 150 -3.718557 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.701843D-01
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.851101 2 C s 125 -6.747510 6 C s
22 -5.215804 1 Cl s 166 5.237779 7 Cl s
77 5.017101 3 C px 6 4.926667 1 Cl s
150 -4.909074 7 Cl s 83 -4.253021 3 C pz
130 -4.186769 6 C px 126 3.458906 6 C px
Vector 93 Occ=0.000000D+00 E= 4.791269D-01
MO Center= -6.2D-01, 8.7D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.256274 3 C s 76 19.464458 3 C s
51 -11.668355 2 C s 129 -10.289404 6 C s
47 -7.539829 2 C s 125 -7.190509 6 C s
108 -6.634635 5 H s 98 -6.529314 4 H s
166 -4.106861 7 Cl s 72 -4.005786 3 C s
Vector 94 Occ=0.000000D+00 E= 4.805793D-01
MO Center= -1.6D-01, 2.1D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -32.581860 6 C s 51 32.115563 2 C s
125 -11.306049 6 C s 47 11.018337 2 C s
22 -8.862561 1 Cl s 166 8.759495 7 Cl s
184 -6.545750 8 H s 214 6.494747 11 H s
52 6.127184 2 C px 82 5.614637 3 C py
Vector 95 Occ=0.000000D+00 E= 5.152221D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.675393 1 Cl s 166 11.625447 7 Cl s
51 -11.462687 2 C s 129 -11.205650 6 C s
80 -9.702572 3 C s 131 4.004305 6 C py
54 3.770619 2 C pz 184 3.472679 8 H s
214 3.441701 11 H s 6 -2.954161 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.251600D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.721129 2 C s 129 -17.785482 6 C s
47 -10.238495 2 C s 125 10.240884 6 C s
81 4.795859 3 C px 77 -4.313254 3 C px
130 3.820535 6 C px 166 3.649083 7 Cl s
22 -3.568297 1 Cl s 52 3.195050 2 C px
Vector 97 Occ=0.000000D+00 E= 5.528358D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.501191 2 C s 129 -14.535890 6 C s
166 7.320495 7 Cl s 22 -7.283423 1 Cl s
6 3.293017 1 Cl s 150 -3.304106 7 Cl s
83 3.089989 3 C pz 132 -2.904970 6 C pz
54 -2.671256 2 C pz 81 2.661364 3 C px
Vector 98 Occ=0.000000D+00 E= 5.535762D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.055155 3 C s 80 2.674007 3 C s
125 -2.478929 6 C s 47 -2.409678 2 C s
126 2.379722 6 C px 98 -1.825494 4 H s
108 -1.822486 5 H s 50 -1.660593 2 C pz
6 -1.595703 1 Cl s 150 -1.588165 7 Cl s
Vector 99 Occ=0.000000D+00 E= 5.877700D-01
MO Center= -1.2D-01, 1.6D-01, 9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.617090 3 C s 51 -16.608842 2 C s
129 -16.598775 6 C s 76 -14.965323 3 C s
47 5.297396 2 C s 125 5.268332 6 C s
72 3.486761 3 C s 130 3.225966 6 C px
82 -3.209513 3 C py 126 -2.584134 6 C px
Vector 100 Occ=0.000000D+00 E= 5.992291D-01
MO Center= -5.3D-02, 8.0D-02, 5.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.004018 6 C s 51 7.863022 2 C s
125 4.121243 6 C s 47 -4.063997 2 C s
52 2.519278 2 C px 79 -2.298953 3 C pz
166 2.161380 7 Cl s 22 -2.147366 1 Cl s
131 1.917533 6 C py 130 1.560237 6 C px
Vector 101 Occ=0.000000D+00 E= 6.289308D-01
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.242544 2 C s 129 -8.207818 6 C s
47 -2.816255 2 C s 125 2.765512 6 C s
48 -2.268470 2 C px 22 -2.020482 1 Cl s
166 2.028698 7 Cl s 52 1.713208 2 C px
81 1.680279 3 C px 127 -1.554718 6 C py
Vector 102 Occ=0.000000D+00 E= 6.440631D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.413197 3 C s 47 -8.597965 2 C s
125 -8.570697 6 C s 51 6.818717 2 C s
129 6.805749 6 C s 80 -5.990395 3 C s
6 3.671197 1 Cl s 150 3.657980 7 Cl s
72 -3.072504 3 C s 22 -2.926069 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.764484D-01
MO Center= 5.2D-02, -7.4D-02, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.159742 2 C s 129 -12.152699 6 C s
47 -8.654787 2 C s 125 8.679206 6 C s
6 6.180574 1 Cl s 150 -6.158502 7 Cl s
22 -4.330452 1 Cl s 166 4.317027 7 Cl s
81 2.339465 3 C px 5 -2.244360 1 Cl s
Vector 104 Occ=0.000000D+00 E= 7.066045D-01
MO Center= 9.2D-02, -1.2D-01, -7.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.032452 3 C s 6 -7.146935 1 Cl s
150 -7.161683 7 Cl s 72 -4.248633 3 C s
129 -3.779901 6 C s 51 -3.734171 2 C s
22 3.275071 1 Cl s 166 3.288596 7 Cl s
5 2.759945 1 Cl s 149 2.766390 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.883511D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.873726 2 C s 125 -5.880203 6 C s
150 4.906021 7 Cl s 6 -4.879541 1 Cl s
83 -3.116465 3 C pz 49 2.144828 2 C py
82 2.075049 3 C py 126 2.076235 6 C px
127 1.955227 6 C py 48 1.941522 2 C px
Vector 106 Occ=0.000000D+00 E= 8.109166D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.896269 3 C s 47 -7.412880 2 C s
125 -7.388829 6 C s 80 -3.608068 3 C s
78 -2.663841 3 C py 51 2.245841 2 C s
129 2.240919 6 C s 6 2.179306 1 Cl s
126 2.159764 6 C px 150 2.161979 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.400697D-01
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.839934 3 C s 47 -4.987736 2 C s
125 -4.882183 6 C s 129 3.576049 6 C s
51 3.470144 2 C s 80 -3.007876 3 C s
6 2.600592 1 Cl s 150 2.540228 7 Cl s
78 -2.449713 3 C py 48 -2.340584 2 C px
Vector 108 Occ=0.000000D+00 E= 8.447095D-01
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.414804 6 C s 47 5.278014 2 C s
51 4.849298 2 C s 129 -4.752039 6 C s
150 3.261304 7 Cl s 6 -3.188465 1 Cl s
52 2.173251 2 C px 184 -1.690520 8 H s
132 1.667613 6 C pz 214 1.670769 11 H s
Vector 109 Occ=0.000000D+00 E= 8.884243D-01
MO Center= -4.0D-01, 4.6D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.340203 2 C px 127 3.212386 6 C py
47 2.755718 2 C s 77 -2.478537 3 C px
51 2.464229 2 C s 125 -2.431747 6 C s
129 -2.343015 6 C s 78 -2.254855 3 C py
193 2.174224 9 H s 203 -2.126376 10 H s
Vector 110 Occ=0.000000D+00 E= 8.896315D-01
MO Center= -3.6D-01, 5.8D-01, 3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.690350 3 C s 125 -3.624182 6 C s
47 -3.384004 2 C s 76 3.034715 3 C s
49 2.049003 2 C py 128 1.869184 6 C pz
72 -1.803896 3 C s 22 -1.546275 1 Cl s
166 -1.550619 7 Cl s 129 -1.526715 6 C s
Vector 111 Occ=0.000000D+00 E= 9.358671D-01
MO Center= -3.0D-01, 4.0D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.730306 1 Cl s 47 -3.738515 2 C s
125 -3.747188 6 C s 150 3.735055 7 Cl s
80 -2.945797 3 C s 128 -2.409343 6 C pz
51 2.102384 2 C s 129 2.092497 6 C s
50 1.904808 2 C pz 43 1.483084 2 C s
Vector 112 Occ=0.000000D+00 E= 9.632873D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.353318 2 C s 125 -3.352909 6 C s
127 3.215322 6 C py 77 -2.782624 3 C px
6 -2.464909 1 Cl s 150 2.458805 7 Cl s
48 2.311221 2 C px 43 -2.233923 2 C s
121 2.233290 6 C s 50 -2.212186 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.894129D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.544887 2 C s 129 -7.542873 6 C s
79 -5.736176 3 C pz 128 4.574069 6 C pz
78 3.670133 3 C py 49 -2.996726 2 C py
50 2.924673 2 C pz 98 -2.502622 4 H s
108 2.499625 5 H s 22 -2.273966 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.998337D-01
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.285988 3 C s 51 -5.949958 2 C s
129 -5.940913 6 C s 22 1.838143 1 Cl s
166 1.833249 7 Cl s 76 1.729629 3 C s
184 1.595318 8 H s 214 1.597197 11 H s
78 -1.393715 3 C py 125 -1.186263 6 C s
Vector 115 Occ=0.000000D+00 E= 1.003430D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.337169 3 C pz 127 1.460117 6 C py
48 1.400138 2 C px 183 -1.286643 8 H s
213 1.279643 11 H s 141 1.139116 6 C dxz
144 -1.058596 6 C dzz 62 -0.998864 2 C dxy
64 0.974402 2 C dyy 142 -0.958850 6 C dyy
Vector 116 Occ=0.000000D+00 E= 1.022444D+00
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.357547 2 C s 125 6.345310 6 C s
76 -4.203748 3 C s 6 -3.728710 1 Cl s
150 -3.722272 7 Cl s 127 -2.558945 6 C py
43 -2.157980 2 C s 121 -2.151794 6 C s
144 -1.986298 6 C dzz 80 1.964830 3 C s
Vector 117 Occ=0.000000D+00 E= 1.079857D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.015378 2 C s 125 7.042305 6 C s
76 -5.255048 3 C s 126 -3.558697 6 C px
50 2.851475 2 C pz 80 -2.059211 3 C s
49 1.975221 2 C py 22 1.950279 1 Cl s
166 1.937109 7 Cl s 72 -1.829839 3 C s
Vector 118 Occ=0.000000D+00 E= 1.085497D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.828232 2 C s 125 -5.784341 6 C s
77 2.864908 3 C px 51 2.684552 2 C s
129 -2.693276 6 C s 126 2.228322 6 C px
65 2.176255 2 C dyz 48 2.000988 2 C px
184 -1.650648 8 H s 214 1.649595 11 H s
Vector 119 Occ=0.000000D+00 E= 1.101772D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -8.657695 6 C s 47 8.609285 2 C s
121 3.367658 6 C s 43 -3.349720 2 C s
48 3.156227 2 C px 126 2.744803 6 C px
51 -2.683183 2 C s 129 2.695513 6 C s
64 -2.511329 2 C dyy 52 2.418232 2 C px
Vector 120 Occ=0.000000D+00 E= 1.119114D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.865271 3 C s 78 -3.151057 3 C py
77 2.291752 3 C px 72 -2.260455 3 C s
80 2.046528 3 C s 79 -2.032411 3 C pz
95 -1.807767 3 C dzz 43 -1.716627 2 C s
97 1.707322 4 H s 107 1.713661 5 H s
Vector 121 Occ=0.000000D+00 E= 1.126011D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.639215 1 Cl s 166 3.651985 7 Cl s
72 -3.378062 3 C s 51 -3.128005 2 C s
129 -3.103533 6 C s 126 -2.874952 6 C px
95 -2.654732 3 C dzz 50 2.192945 2 C pz
93 -2.155289 3 C dyy 90 -2.142611 3 C dxx
Vector 122 Occ=0.000000D+00 E= 1.146577D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.444748 2 C s 129 -8.457331 6 C s
6 -3.671605 1 Cl s 150 3.686983 7 Cl s
126 -2.900478 6 C px 50 -2.672858 2 C pz
49 -1.863952 2 C py 83 1.849346 3 C pz
130 1.787695 6 C px 52 1.757021 2 C px
Vector 123 Occ=0.000000D+00 E= 1.202374D+00
MO Center= -6.1D-01, 8.1D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.141004 2 C s 129 -3.830123 6 C s
125 -2.969917 6 C s 47 2.568922 2 C s
126 2.484178 6 C px 48 2.380355 2 C px
203 -1.766781 10 H s 193 1.575393 9 H s
79 -1.451832 3 C pz 121 1.269038 6 C s
Vector 124 Occ=0.000000D+00 E= 1.204709D+00
MO Center= -2.6D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.239919 3 C s 47 5.850971 2 C s
125 5.640737 6 C s 129 -4.939501 6 C s
51 -4.616496 2 C s 61 -3.767346 2 C dxx
43 -3.575304 2 C s 121 -3.512076 6 C s
139 -3.327952 6 C dxx 142 -2.867041 6 C dyy
Vector 125 Occ=0.000000D+00 E= 1.216834D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.885228 3 C px 51 2.863137 2 C s
129 -2.820923 6 C s 139 -2.027474 6 C dxx
79 1.978988 3 C pz 48 1.919819 2 C px
63 1.905229 2 C dxz 6 -1.699715 1 Cl s
150 1.699056 7 Cl s 126 1.670830 6 C px
Vector 126 Occ=0.000000D+00 E= 1.267908D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.802693 3 C s 76 3.011658 3 C s
108 -2.481794 5 H s 98 -2.464649 4 H s
126 2.089807 6 C px 140 1.963551 6 C dxy
72 1.950789 3 C s 90 1.904391 3 C dxx
125 -1.873335 6 C s 47 -1.859468 2 C s
Vector 127 Occ=0.000000D+00 E= 1.282890D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.746489 6 C s 51 5.690991 2 C s
184 -3.056178 8 H s 214 -3.070332 11 H s
166 -2.714231 7 Cl s 22 -2.691529 1 Cl s
213 -2.238265 11 H s 183 -2.223650 8 H s
128 -1.820371 6 C pz 190 -1.818644 8 H py
Vector 128 Occ=0.000000D+00 E= 1.284247D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.859402 2 C s 125 -3.860728 6 C s
98 -2.955347 4 H s 108 2.955271 5 H s
82 2.345927 3 C py 150 2.179633 7 Cl s
6 -2.165339 1 Cl s 43 -2.150494 2 C s
79 -2.157678 3 C pz 121 2.160796 6 C s
Vector 129 Occ=0.000000D+00 E= 1.308985D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.952626 3 C s 129 -13.851952 6 C s
51 -13.453882 2 C s 76 -5.541545 3 C s
72 3.966085 3 C s 121 -3.198895 6 C s
43 -3.080604 2 C s 93 2.755298 3 C dyy
95 2.530126 3 C dzz 90 2.503403 3 C dxx
Vector 130 Occ=0.000000D+00 E= 1.314923D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.161535 2 C s 129 -12.666302 6 C s
47 -8.960893 2 C s 125 8.864630 6 C s
52 3.732001 2 C px 49 -3.564321 2 C py
183 -3.363674 8 H s 213 3.307047 11 H s
130 3.254320 6 C px 144 -3.258521 6 C dzz
Vector 131 Occ=0.000000D+00 E= 1.365436D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.066976 2 C s 125 -9.100121 6 C s
129 -9.049578 6 C s 51 8.979517 2 C s
22 -3.353575 1 Cl s 166 3.361157 7 Cl s
97 2.716782 4 H s 107 -2.715622 5 H s
184 -2.328163 8 H s 214 2.331286 11 H s
Vector 132 Occ=0.000000D+00 E= 1.371441D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.329680 3 C s 47 -12.218656 2 C s
125 -12.209320 6 C s 80 8.757733 3 C s
72 -7.303850 3 C s 95 -5.797906 3 C dzz
93 -5.539515 3 C dyy 90 -5.268500 3 C dxx
43 3.497491 2 C s 121 3.510710 6 C s
Vector 133 Occ=0.000000D+00 E= 1.412957D+00
MO Center= -5.7D-01, 7.7D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.398485 3 C s 93 -2.741416 3 C dyy
64 -2.357737 2 C dyy 141 2.254540 6 C dxz
92 2.217077 3 C dxz 90 -2.183899 3 C dxx
94 -2.121012 3 C dyz 72 -2.034520 3 C s
47 1.884694 2 C s 125 1.836347 6 C s
Vector 134 Occ=0.000000D+00 E= 1.417619D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.621063 6 C s 51 13.541424 2 C s
166 3.528264 7 Cl s 22 -3.487517 1 Cl s
97 -3.302541 4 H s 107 3.318390 5 H s
214 2.883711 11 H s 184 -2.854712 8 H s
125 -2.650365 6 C s 47 2.577083 2 C s
Vector 135 Occ=0.000000D+00 E= 1.465375D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.458206 3 C s 76 -7.614451 3 C s
51 -6.481862 2 C s 129 -6.442362 6 C s
72 3.243150 3 C s 95 3.212723 3 C dzz
91 -2.907557 3 C dxy 64 -2.869942 2 C dyy
141 2.756832 6 C dxz 183 2.758830 8 H s
Vector 136 Occ=0.000000D+00 E= 1.490305D+00
MO Center= -7.3D-02, 1.0D-01, 6.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.069758 2 C s 125 -7.038517 6 C s
61 -4.000632 2 C dxx 150 -3.779995 7 Cl s
6 3.760897 1 Cl s 203 -3.318778 10 H s
193 3.301116 9 H s 121 3.077726 6 C s
43 -3.055286 2 C s 142 2.712496 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.508631D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.111569 3 C s 80 -9.875974 3 C s
72 -6.179705 3 C s 125 -6.131184 6 C s
47 -6.075056 2 C s 93 -4.020413 3 C dyy
78 -3.699206 3 C py 95 -3.658836 3 C dzz
97 3.516083 4 H s 107 3.518588 5 H s
Vector 138 Occ=0.000000D+00 E= 1.618594D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.108287 1 Cl s 150 12.083939 7 Cl s
22 -7.325136 1 Cl s 166 -7.318784 7 Cl s
51 4.652677 2 C s 129 4.640553 6 C s
37 -3.757690 1 Cl dzz 179 -3.728829 7 Cl dyy
181 -3.700149 7 Cl dzz 32 -3.658728 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.666142D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.588288 1 Cl s 150 -11.627090 7 Cl s
22 -5.680963 1 Cl s 166 5.708324 7 Cl s
129 -5.625072 6 C s 51 5.595846 2 C s
47 -4.794607 2 C s 125 4.800643 6 C s
37 -3.553242 1 Cl dzz 179 3.525596 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.127953D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.400522 1 Cl py 162 1.308997 7 Cl pz
14 -1.239858 1 Cl py 80 -1.168198 3 C s
159 -1.153186 7 Cl pz 76 -1.005067 3 C s
20 -0.821216 1 Cl py 165 -0.825234 7 Cl pz
91 -0.781674 3 C dxy 160 -0.700892 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.130677D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538864 1 Cl py 47 1.411556 2 C s
125 -1.411066 6 C s 14 -1.358678 1 Cl py
185 1.174784 8 H s 215 -1.173139 11 H s
160 1.144306 7 Cl px 162 -1.026036 7 Cl pz
20 -1.000297 1 Cl py 157 -0.998454 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.162431D+00
MO Center= 2.4D-01, -3.2D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.790455 3 C s 22 -3.116221 1 Cl s
166 -3.114745 7 Cl s 76 -1.711855 3 C s
54 -1.293776 2 C pz 160 -1.208250 7 Cl px
131 -1.154379 6 C py 51 1.056188 2 C s
129 1.045073 6 C s 157 1.044600 7 Cl px
Vector 143 Occ=0.000000D+00 E= 2.169654D+00
MO Center= 2.5D-01, -3.4D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.687531 2 C s 129 -2.688946 6 C s
16 -1.529737 1 Cl px 13 1.319892 1 Cl px
161 -1.173293 7 Cl py 185 -1.114861 8 H s
215 1.116870 11 H s 166 1.091124 7 Cl s
22 -1.082334 1 Cl s 19 1.013698 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.195888D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.774599 3 C s 129 -1.476238 6 C s
51 -1.461042 2 C s 76 -1.128982 3 C s
22 -1.017520 1 Cl s 166 -1.013388 7 Cl s
172 0.855278 7 Cl dxz 16 0.848812 1 Cl px
195 0.828232 9 H s 205 0.828952 10 H s
Vector 145 Occ=0.000000D+00 E= 2.213699D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.871507 2 C s 129 -2.882281 6 C s
82 1.246557 3 C py 83 -1.201633 3 C pz
47 -0.947412 2 C s 125 0.938475 6 C s
99 -0.898253 4 H s 109 0.897304 5 H s
27 0.866641 1 Cl dxy 98 -0.858915 4 H s
Vector 146 Occ=0.000000D+00 E= 2.238896D+00
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.517313 3 C s 76 3.850171 3 C s
47 -2.672061 2 C s 125 -2.664161 6 C s
51 -1.543007 2 C s 129 -1.536043 6 C s
72 -1.475328 3 C s 161 -1.328788 7 Cl py
18 -1.291864 1 Cl pz 93 -1.026494 3 C dyy
Vector 147 Occ=0.000000D+00 E= 2.248031D+00
MO Center= 2.5D-01, -3.5D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.659736 2 C s 125 -2.663511 6 C s
6 -0.990944 1 Cl s 150 0.993286 7 Cl s
43 -0.956277 2 C s 121 0.958984 6 C s
171 0.866969 7 Cl dxy 172 0.858237 7 Cl dxz
27 -0.845929 1 Cl dxy 61 -0.798493 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.261642D+00
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.886186 3 C s 76 6.338006 3 C s
51 -3.486023 2 C s 129 -3.479713 6 C s
47 -3.193797 2 C s 125 -3.201648 6 C s
72 -1.630906 3 C s 27 1.244790 1 Cl dxy
126 1.169167 6 C px 33 -0.938912 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.303763D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.781089 2 C s 129 -1.787352 6 C s
18 1.391355 1 Cl pz 22 -1.365327 1 Cl s
166 1.370563 7 Cl s 131 1.148695 6 C py
83 1.014021 3 C pz 15 -1.007778 1 Cl pz
54 -0.953255 2 C pz 160 0.824576 7 Cl px
Vector 150 Occ=0.000000D+00 E= 2.322860D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.745582 2 C s 129 -2.746729 6 C s
125 1.138132 6 C s 47 -1.128869 2 C s
83 -1.108824 3 C pz 82 1.082976 3 C py
183 0.906574 8 H s 213 -0.905833 11 H s
22 -0.883945 1 Cl s 166 0.884099 7 Cl s
Vector 151 Occ=0.000000D+00 E= 2.349769D+00
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.247204 2 C s 129 -2.225772 6 C s
52 1.615183 2 C px 132 1.226673 6 C pz
131 0.964491 6 C py 184 -0.943422 8 H s
214 0.940231 11 H s 48 0.877259 2 C px
185 -0.876321 8 H s 215 0.873612 11 H s
Vector 152 Occ=0.000000D+00 E= 2.373889D+00
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.063606 3 C s 76 4.681029 3 C s
51 -4.374696 2 C s 129 -4.390462 6 C s
72 -2.191994 3 C s 78 -1.605109 3 C py
95 -1.350249 3 C dzz 125 -1.314480 6 C s
47 -1.306024 2 C s 97 1.282615 4 H s
Vector 153 Occ=0.000000D+00 E= 2.422454D+00
MO Center= 9.4D-02, -1.3D-01, -8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -4.623269 3 C s 76 4.258798 3 C s
47 -2.523218 2 C s 125 -2.518882 6 C s
51 1.786487 2 C s 129 1.782018 6 C s
6 1.129778 1 Cl s 34 1.135376 1 Cl dxz
22 1.128614 1 Cl s 150 1.131568 7 Cl s
Vector 154 Occ=0.000000D+00 E= 2.527443D+00
MO Center= 5.1D-02, -1.1D-01, -9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.489314 1 Cl s 150 -4.371212 7 Cl s
47 -3.357598 2 C s 125 3.326495 6 C s
51 -2.843797 2 C s 129 2.759164 6 C s
50 1.780042 2 C pz 127 -1.487876 6 C py
185 1.216817 8 H s 215 -1.202699 11 H s
Vector 155 Occ=0.000000D+00 E= 2.545279D+00
MO Center= 1.8D-01, -2.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.606368 7 Cl s 6 4.493737 1 Cl s
129 -3.850475 6 C s 51 -3.779272 2 C s
22 2.020316 1 Cl s 166 2.025551 7 Cl s
76 -1.658359 3 C s 50 1.624531 2 C pz
80 1.297760 3 C s 35 -1.233325 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.603448D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.256350 3 C s 203 3.064513 10 H s
193 3.001854 9 H s 6 -1.862018 1 Cl s
150 -1.787678 7 Cl s 80 -1.703112 3 C s
48 1.612084 2 C px 72 -1.343757 3 C s
127 -1.337525 6 C py 183 -1.232784 8 H s
Vector 157 Occ=0.000000D+00 E= 2.623854D+00
MO Center= -2.3D-01, 3.3D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.938218 6 C s 47 3.890408 2 C s
213 2.208462 11 H s 150 2.196296 7 Cl s
183 -2.137165 8 H s 6 -2.105980 1 Cl s
78 1.576395 3 C py 79 -1.460771 3 C pz
193 -1.367363 9 H s 97 -1.332707 4 H s
Vector 158 Occ=0.000000D+00 E= 2.646066D+00
MO Center= -3.0D-01, 4.0D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.259967 3 C s 51 -6.319480 2 C s
129 -6.335232 6 C s 76 -5.377580 3 C s
47 3.566201 2 C s 125 3.524837 6 C s
183 -2.755427 8 H s 213 -2.728429 11 H s
97 2.667257 4 H s 107 2.679364 5 H s
Vector 159 Occ=0.000000D+00 E= 2.703235D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.298933 2 C s 129 -5.295801 6 C s
193 3.119933 9 H s 203 -3.109010 10 H s
48 2.515138 2 C px 97 -2.094230 4 H s
107 2.081677 5 H s 125 -2.067012 6 C s
47 2.053074 2 C s 43 -1.802512 2 C s
Vector 160 Occ=0.000000D+00 E= 2.770361D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.211615 3 C s 107 1.963123 5 H s
97 1.920512 4 H s 51 1.589405 2 C s
129 1.574902 6 C s 125 -1.541300 6 C s
47 -1.530412 2 C s 203 1.525593 10 H s
193 1.510281 9 H s 183 1.372422 8 H s
Vector 161 Occ=0.000000D+00 E= 2.780864D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.123604 3 C pz 97 2.127832 4 H s
107 -2.102236 5 H s 193 1.441281 9 H s
203 -1.413769 10 H s 6 1.390058 1 Cl s
150 -1.396251 7 Cl s 78 -1.207105 3 C py
129 1.031608 6 C s 51 -0.988259 2 C s
Vector 162 Occ=0.000000D+00 E= 2.827519D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.186832 2 C s 129 -3.166923 6 C s
47 3.118203 2 C s 125 -3.130655 6 C s
48 2.928286 2 C px 183 -2.434252 8 H s
213 2.434774 11 H s 193 2.334549 9 H s
203 -2.333599 10 H s 127 2.213376 6 C py
Vector 163 Occ=0.000000D+00 E= 2.901415D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.195565 3 C s 203 -1.842601 10 H s
193 -1.832326 9 H s 47 1.774393 2 C s
125 1.763979 6 C s 51 -1.230523 2 C s
129 -1.236083 6 C s 76 0.680840 3 C s
98 -0.681640 4 H s 108 -0.680871 5 H s
Vector 164 Occ=0.000000D+00 E= 3.068047D+00
MO Center= -4.2D-01, 5.4D-01, 3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.021490 4 H s 107 -2.000811 5 H s
79 1.980837 3 C pz 193 -1.843069 9 H s
203 1.844103 10 H s 128 -1.527380 6 C pz
48 -1.296809 2 C px 132 1.253010 6 C pz
78 -1.184435 3 C py 183 1.152493 8 H s
Vector 165 Occ=0.000000D+00 E= 3.075060D+00
MO Center= -3.1D-01, 4.5D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.105010 11 H s 183 2.075442 8 H s
128 1.212366 6 C pz 76 -1.104746 3 C s
141 1.095920 6 C dxz 22 -1.072058 1 Cl s
166 -1.072388 7 Cl s 52 0.993336 2 C px
129 0.976831 6 C s 51 0.962423 2 C s
Vector 166 Occ=0.000000D+00 E= 3.146023D+00
MO Center= -4.1D-01, 5.1D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.200186 6 C s 50 -1.691463 2 C pz
77 -1.548985 3 C px 126 -1.493930 6 C px
47 -1.340628 2 C s 18 -1.003537 1 Cl pz
46 -0.961068 2 C pz 81 0.942134 3 C px
82 0.941282 3 C py 6 -0.900813 1 Cl s
Vector 167 Occ=0.000000D+00 E= 3.146805D+00
MO Center= -3.3D-01, 5.1D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -3.453910 3 C s 80 -3.343311 3 C s
47 3.301871 2 C s 125 2.821896 6 C s
129 2.203855 6 C s 51 2.112355 2 C s
78 1.346096 3 C py 97 -1.270638 4 H s
107 -1.186655 5 H s 49 1.162047 2 C py
Vector 168 Occ=0.000000D+00 E= 3.191431D+00
MO Center= -4.0D-01, 3.6D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.623503 6 C py 18 1.520110 1 Cl pz
129 1.491115 6 C s 213 -1.413310 11 H s
49 1.355593 2 C py 50 1.350132 2 C pz
6 1.300636 1 Cl s 48 -1.260565 2 C px
77 1.216927 3 C px 183 1.221277 8 H s
Vector 169 Occ=0.000000D+00 E= 3.192763D+00
MO Center= -1.2D-01, 3.5D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.525450 3 C s 51 -1.671985 2 C s
50 -1.613396 2 C pz 46 -1.405466 2 C pz
129 -1.394671 6 C s 127 -1.377641 6 C py
126 1.342123 6 C px 121 -1.323444 6 C s
123 -1.314826 6 C py 43 -1.237747 2 C s
Vector 170 Occ=0.000000D+00 E= 3.276333D+00
MO Center= -2.2D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.313264 6 C s 47 4.240527 2 C s
43 -2.642812 2 C s 121 2.652198 6 C s
193 2.651291 9 H s 203 -2.617191 10 H s
213 -2.337333 11 H s 183 2.312223 8 H s
61 -2.259582 2 C dxx 126 2.198996 6 C px
Vector 171 Occ=0.000000D+00 E= 3.284192D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.653330 3 C s 80 -3.479422 3 C s
51 3.130424 2 C s 129 3.117148 6 C s
47 -2.725246 2 C s 125 -2.601975 6 C s
78 -1.444433 3 C py 62 -1.260166 2 C dxy
203 1.257762 10 H s 193 1.173000 9 H s
Vector 172 Occ=0.000000D+00 E= 3.306638D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.323054 2 C dxy 143 1.172986 6 C dyz
47 -1.103293 2 C s 79 1.086319 3 C pz
125 1.081193 6 C s 140 -1.083628 6 C dxy
78 -1.048531 3 C py 137 -0.979439 6 C dyz
75 0.953562 3 C pz 65 -0.917820 2 C dyz
Vector 173 Occ=0.000000D+00 E= 3.316031D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.235090 3 C s 51 -2.851672 2 C s
129 -2.824367 6 C s 76 -1.873496 3 C s
126 -1.464862 6 C px 94 -1.228548 3 C dyz
48 1.192598 2 C px 78 1.079372 3 C py
62 1.055904 2 C dxy 130 0.836129 6 C px
Vector 174 Occ=0.000000D+00 E= 3.332654D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.071280 2 C s 129 -4.087875 6 C s
79 -1.988303 3 C pz 141 -1.511924 6 C dxz
81 1.325848 3 C px 49 -1.283373 2 C py
47 -1.133868 2 C s 125 1.120621 6 C s
63 1.044628 2 C dxz 144 -1.049782 6 C dzz
Vector 175 Occ=0.000000D+00 E= 3.382696D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.900615 2 C s 129 -3.915921 6 C s
77 -2.532760 3 C px 193 2.070774 9 H s
203 -2.067668 10 H s 79 -1.985254 3 C pz
81 1.694416 3 C px 128 1.544685 6 C pz
49 -1.514833 2 C py 125 1.505137 6 C s
Vector 176 Occ=0.000000D+00 E= 3.401563D+00
MO Center= -3.7D-01, 4.9D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.508841 3 C s 183 2.180860 8 H s
213 2.106281 11 H s 72 -1.710498 3 C s
76 1.677731 3 C s 97 1.607936 4 H s
107 1.575965 5 H s 128 1.444954 6 C pz
95 -1.312364 3 C dzz 44 -1.264436 2 C px
Vector 177 Occ=0.000000D+00 E= 3.405706D+00
MO Center= -5.7D-01, 8.0D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.605122 3 C px 213 2.615989 11 H s
183 -2.567803 8 H s 125 -2.206399 6 C s
47 2.184052 2 C s 78 2.020650 3 C py
48 1.510331 2 C px 94 -1.454818 3 C dyz
128 1.455109 6 C pz 124 1.419615 6 C pz
Vector 178 Occ=0.000000D+00 E= 3.433313D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.336092 3 C s 126 2.175994 6 C px
49 -1.813259 2 C py 47 -1.679404 2 C s
125 -1.678742 6 C s 51 1.607652 2 C s
92 1.612168 3 C dxz 129 1.586267 6 C s
65 -1.553763 2 C dyz 72 1.351188 3 C s
Vector 179 Occ=0.000000D+00 E= 3.490945D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.997080 3 C dxy 80 2.231884 3 C s
85 -1.551242 3 C dxy 47 -1.409848 2 C s
125 -1.414387 6 C s 140 1.368265 6 C dxy
76 1.234662 3 C s 65 -1.142233 2 C dyz
94 -1.055002 3 C dyz 88 0.846910 3 C dyz
Vector 180 Occ=0.000000D+00 E= 3.498428D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.655139 3 C dxz 97 2.262645 4 H s
107 2.257478 5 H s 72 -2.124244 3 C s
93 -1.804468 3 C dyy 76 -1.577492 3 C s
43 -1.454647 2 C s 121 -1.451228 6 C s
193 1.379440 9 H s 203 1.369563 10 H s
Vector 181 Occ=0.000000D+00 E= 3.542985D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.255680 2 C s 129 -3.238728 6 C s
63 -1.662420 2 C dxz 97 -1.587150 4 H s
107 1.567227 5 H s 203 -1.446284 10 H s
193 1.424699 9 H s 47 -1.363296 2 C s
75 -1.364054 3 C pz 125 1.356738 6 C s
Vector 182 Occ=0.000000D+00 E= 3.569203D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.555612 6 C s 51 3.534568 2 C s
97 3.386005 4 H s 107 -3.378619 5 H s
47 -2.673262 2 C s 125 2.681504 6 C s
75 2.227327 3 C pz 92 -1.940550 3 C dxz
193 1.884118 9 H s 203 -1.860116 10 H s
Vector 183 Occ=0.000000D+00 E= 3.598467D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.085956 10 H s 193 3.063633 9 H s
95 -2.424315 3 C dzz 94 2.394229 3 C dyz
61 -2.316711 2 C dxx 72 -2.163241 3 C s
143 -2.013491 6 C dyz 48 1.886463 2 C px
76 1.833864 3 C s 141 -1.711397 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.688514D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.797012 3 C s 51 -4.939452 2 C s
129 -4.933189 6 C s 122 -1.155962 6 C px
98 -1.124031 4 H s 108 -1.118510 5 H s
130 1.040838 6 C px 91 -1.026687 3 C dxy
45 1.001170 2 C py 74 0.917382 3 C py
Vector 185 Occ=0.000000D+00 E= 3.763480D+00
MO Center= -2.2D-01, 2.4D-01, 1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.102653 2 C s 129 -2.060938 6 C s
47 1.755543 2 C s 125 -1.749184 6 C s
48 1.478637 2 C px 128 1.478126 6 C pz
79 -1.248380 3 C pz 52 1.237358 2 C px
6 -1.061613 1 Cl s 150 1.066675 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.770956D+00
MO Center= -2.1D-01, 3.4D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.559713 3 C s 129 -2.160323 6 C s
51 -2.098082 2 C s 76 1.200994 3 C s
125 -0.740842 6 C s 47 -0.690512 2 C s
166 0.629216 7 Cl s 22 0.617012 1 Cl s
63 0.616340 2 C dxz 57 -0.580480 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.787690D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.167294 2 C s 125 -1.172270 6 C s
141 -0.843151 6 C dxz 79 -0.770397 3 C pz
62 0.706311 2 C dxy 140 -0.657148 6 C dxy
124 -0.612537 6 C pz 6 -0.572044 1 Cl s
150 0.572990 7 Cl s 64 -0.554178 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.828588D+00
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.977132 3 C s 51 -2.199761 2 C s
129 -2.189159 6 C s 76 -1.477944 3 C s
78 1.099638 3 C py 97 -1.004789 4 H s
107 -0.998328 5 H s 98 -0.923224 4 H s
108 -0.918726 5 H s 72 0.879233 3 C s
Vector 189 Occ=0.000000D+00 E= 3.842142D+00
MO Center= -8.2D-01, 1.1D+00, 7.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.299524 3 C pz 203 1.036990 10 H s
79 1.030288 3 C pz 193 -1.034831 9 H s
78 -1.025094 3 C py 98 1.024464 4 H s
108 -1.018287 5 H s 51 0.993723 2 C s
129 -0.972309 6 C s 61 0.858284 2 C dxx
Vector 190 Occ=0.000000D+00 E= 3.870411D+00
MO Center= -6.0D-01, 8.4D-01, 5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.858943 3 C s 51 -2.162451 2 C s
129 -2.147986 6 C s 72 0.844733 3 C s
97 -0.835864 4 H s 107 -0.839511 5 H s
6 -0.750958 1 Cl s 150 -0.750481 7 Cl s
82 -0.728458 3 C py 76 -0.683687 3 C s
Vector 191 Occ=0.000000D+00 E= 3.939236D+00
MO Center= -3.1D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.817702 6 C s 51 2.792954 2 C s
125 1.756952 6 C s 47 -1.741843 2 C s
6 1.368929 1 Cl s 150 -1.364510 7 Cl s
79 -1.315751 3 C pz 48 -1.210972 2 C px
127 -1.160701 6 C py 126 -1.069231 6 C px
Vector 192 Occ=0.000000D+00 E= 3.948630D+00
MO Center= -3.3D-01, 3.8D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.494269 2 C s 129 -2.464164 6 C s
50 -1.234128 2 C pz 127 1.040156 6 C py
81 0.839312 3 C px 82 0.820891 3 C py
77 -0.754252 3 C px 6 -0.703249 1 Cl s
130 0.685442 6 C px 150 0.679403 7 Cl s
Vector 193 Occ=0.000000D+00 E= 3.953033D+00
MO Center= -2.7D-01, 4.5D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.775039 3 C s 50 -1.323741 2 C pz
72 -1.164426 3 C s 127 -1.024997 6 C py
22 -0.852549 1 Cl s 166 -0.844873 7 Cl s
93 -0.837369 3 C dyy 129 0.821661 6 C s
51 0.795883 2 C s 150 -0.790988 7 Cl s
Vector 194 Occ=0.000000D+00 E= 4.025994D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.752661 3 C s 47 -2.412184 2 C s
125 -2.403829 6 C s 80 1.276346 3 C s
126 1.210319 6 C px 72 -1.200893 3 C s
78 -1.145553 3 C py 48 -0.960145 2 C px
93 -0.872744 3 C dyy 77 0.834388 3 C px
Vector 195 Occ=0.000000D+00 E= 4.059198D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.578251 2 C s 129 -3.580389 6 C s
47 1.355278 2 C s 125 -1.350787 6 C s
203 1.320643 10 H s 193 -1.313592 9 H s
77 -1.194351 3 C px 22 -1.144984 1 Cl s
166 1.149060 7 Cl s 122 -1.066500 6 C px
Vector 196 Occ=0.000000D+00 E= 4.096898D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.477508 2 C s 129 -4.480381 6 C s
22 -2.049040 1 Cl s 166 2.055961 7 Cl s
47 1.685545 2 C s 125 -1.685478 6 C s
6 1.303027 1 Cl s 150 -1.309327 7 Cl s
73 -1.119889 3 C px 184 -1.091260 8 H s
Vector 197 Occ=0.000000D+00 E= 4.126153D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.621508 3 C s 80 3.621003 3 C s
78 -1.556562 3 C py 72 -1.480082 3 C s
77 1.140143 3 C px 95 -1.117578 3 C dzz
79 -1.003736 3 C pz 129 -0.949440 6 C s
51 -0.934570 2 C s 61 -0.862381 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.318448D+00
MO Center= -1.8D-01, 2.5D-01, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.588132 1 Cl s 150 5.613837 7 Cl s
51 4.092188 2 C s 129 4.098321 6 C s
22 -3.818684 1 Cl s 166 -3.829751 7 Cl s
5 2.767171 1 Cl s 149 2.780523 7 Cl s
37 -2.131558 1 Cl dzz 179 -2.110004 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400351D+00
MO Center= -1.1D-01, 7.4D-03, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.306095 1 Cl s 150 6.152786 7 Cl s
5 3.891921 1 Cl s 149 3.263863 7 Cl s
32 -2.743520 1 Cl dxx 35 -2.742193 1 Cl dyy
37 -2.580433 1 Cl dzz 176 -2.294290 7 Cl dxx
4 -2.254486 1 Cl s 181 -2.251092 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.402950D+00
MO Center= 3.6D-01, -3.5D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 9.079046 7 Cl s 6 -8.190969 1 Cl s
149 4.916028 7 Cl s 5 -4.446757 1 Cl s
176 -3.407827 7 Cl dxx 181 -3.375618 7 Cl dzz
179 -3.337891 7 Cl dyy 32 3.075058 1 Cl dxx
35 3.063193 1 Cl dyy 37 3.006647 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.659940D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.303337 2 C s 129 -5.322673 6 C s
22 -1.852922 1 Cl s 166 1.861965 7 Cl s
73 1.439970 3 C px 122 1.156973 6 C px
214 1.008348 11 H s 184 -1.001652 8 H s
45 0.992069 2 C py 77 0.971509 3 C px
Vector 202 Occ=0.000000D+00 E= 4.751736D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.861972 3 C s 51 -3.907958 2 C s
129 -3.883810 6 C s 76 -1.908730 3 C s
72 1.545684 3 C s 47 1.424937 2 C s
125 1.427877 6 C s 90 1.223276 3 C dxx
93 1.047054 3 C dyy 45 -0.954031 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857512D+00
MO Center= -6.1D-01, 9.6D-02, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.294453 6 C s 52 1.220555 2 C px
51 1.080538 2 C s 183 0.917744 8 H s
184 -0.874352 8 H s 213 -0.815504 11 H s
44 -0.785519 2 C px 196 -0.766270 9 H px
194 0.736469 9 H s 132 0.728633 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.860937D+00
MO Center= 3.9D-02, 6.9D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.339809 3 C s 76 -1.072747 3 C s
72 1.041613 3 C s 166 -0.987692 7 Cl s
203 -0.967616 10 H s 22 -0.940805 1 Cl s
44 -0.922127 2 C px 51 -0.922179 2 C s
124 0.892562 6 C pz 193 -0.889195 9 H s
Vector 205 Occ=0.000000D+00 E= 4.905710D+00
MO Center= -8.9D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.246542 6 C s 51 2.227291 2 C s
75 1.172683 3 C pz 82 1.174768 3 C py
83 -1.051626 3 C pz 97 1.017839 4 H s
98 -1.020460 4 H s 107 -1.018245 5 H s
108 1.014885 5 H s 112 0.862041 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.589136D+00
MO Center= -4.1D-01, 4.9D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.075015 2 C s 43 4.033410 2 C s
76 4.049574 3 C s 121 3.853033 6 C s
125 3.803555 6 C s 72 3.574178 3 C s
58 -1.986412 2 C dyy 55 -1.974496 2 C dxx
60 -1.976871 2 C dzz 133 -1.901743 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.592735D+00
MO Center= -2.0D-01, 3.5D-01, 2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.449555 6 C s 47 6.279074 2 C s
121 -4.309845 6 C s 43 4.141544 2 C s
136 2.309523 6 C dyy 138 2.312277 6 C dzz
133 2.298024 6 C dxx 55 -2.218748 2 C dxx
58 -2.224794 2 C dyy 60 -2.228127 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.681929D+00
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.435057 3 C s 72 4.872727 3 C s
47 -4.347210 2 C s 125 -4.346482 6 C s
87 -2.682891 3 C dyy 89 -2.690008 3 C dzz
84 -2.652844 3 C dxx 95 -2.550565 3 C dzz
93 -2.489733 3 C dyy 90 -2.412198 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416118D+01
MO Center= 2.7D-01, -3.7D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.764310 1 Cl s 150 3.752099 7 Cl s
5 3.412391 1 Cl s 149 3.400025 7 Cl s
3 -2.226551 1 Cl s 147 -2.218726 7 Cl s
26 -1.854743 1 Cl dxx 29 -1.853292 1 Cl dyy
31 -1.861415 1 Cl dzz 170 -1.849672 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417775D+01
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 -3.793403 1 Cl s 150 3.808359 7 Cl s
5 -3.453216 1 Cl s 149 3.464945 7 Cl s
3 2.218902 1 Cl s 147 -2.226734 7 Cl s
173 -1.874817 7 Cl dyy 26 1.864168 1 Cl dxx
29 1.865812 1 Cl dyy 31 1.869122 1 Cl dzz
Vector 211 Occ=0.000000D+00 E= 2.581195D+01
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.138824 7 Cl pz 153 2.121676 7 Cl pz
11 2.107456 1 Cl py 8 2.090497 1 Cl py
159 -1.523561 7 Cl pz 14 -1.500650 1 Cl py
10 -1.211912 1 Cl px 7 -1.202207 1 Cl px
154 -0.884463 7 Cl px 151 -0.877293 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586882D+01
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.390816 1 Cl py 8 2.372702 1 Cl py
156 -1.858861 7 Cl pz 153 -1.844852 7 Cl pz
14 -1.708416 1 Cl py 154 1.544900 7 Cl px
151 1.533129 7 Cl px 159 1.328849 7 Cl pz
157 -1.103465 7 Cl px 17 0.939239 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.599008D+01
MO Center= 2.5D-01, -3.7D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.408751 1 Cl px 7 2.393261 1 Cl px
13 -1.738598 1 Cl px 155 1.582384 7 Cl py
152 1.572307 7 Cl py 154 1.567914 7 Cl px
151 1.557717 7 Cl px 158 -1.143090 7 Cl py
157 -1.130972 7 Cl px 16 0.990978 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.601293D+01
MO Center= 2.9D-01, -3.7D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.774918 3 C s 154 -2.115577 7 Cl px
151 -2.102182 7 Cl px 10 2.034559 1 Cl px
7 2.021801 1 Cl px 157 1.526787 7 Cl px
13 -1.469834 1 Cl px 22 -1.298127 1 Cl s
166 -1.296410 7 Cl s 11 1.243879 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.694685D+01
MO Center= 2.5D-01, -3.5D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.464934 1 Cl pz 12 2.458603 1 Cl pz
152 2.049609 7 Cl py 155 2.044228 7 Cl py
15 -1.923976 1 Cl pz 158 -1.601495 7 Cl py
18 1.430712 1 Cl pz 161 1.199041 7 Cl py
153 -1.123009 7 Cl pz 156 -1.120055 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.726048D+01
MO Center= 2.6D-01, -3.5D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.525568 1 Cl pz 12 2.512894 1 Cl pz
47 -2.043453 2 C s 125 2.048601 6 C s
15 -2.001884 1 Cl pz 152 -1.896342 7 Cl py
155 -1.886538 7 Cl py 18 1.545736 1 Cl pz
158 1.506822 7 Cl py 153 1.322996 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477819D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.936874 3 C s 47 3.976394 2 C s
125 3.966544 6 C s 72 3.762977 3 C s
43 3.327374 2 C s 121 3.324305 6 C s
68 -2.869152 3 C s 39 -2.454818 2 C s
117 -2.450984 6 C s 90 -1.887892 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.498128D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.517925 2 C s 125 -7.526978 6 C s
43 3.550765 2 C s 121 -3.555898 6 C s
39 -3.190646 2 C s 117 3.194664 6 C s
61 -2.460655 2 C dxx 142 2.413247 6 C dyy
66 -2.267479 2 C dzz 139 2.219859 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.550341D+01
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.650222 3 C s 47 -5.830397 2 C s
125 -5.827129 6 C s 72 3.629336 3 C s
68 -3.521801 3 C s 95 -2.703161 3 C dzz
93 -2.629521 3 C dyy 90 -2.547204 3 C dxx
87 -2.158163 3 C dyy 89 -2.164243 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211378D+02
MO Center= 2.6D-01, -3.7D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.402635 1 Cl s 146 1.396035 7 Cl s
3 -1.251419 1 Cl s 147 -1.245531 7 Cl s
1 -1.102330 1 Cl s 145 -1.097143 7 Cl s
6 0.848589 1 Cl s 150 0.844845 7 Cl s
5 0.763520 1 Cl s 149 0.759824 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211523D+02
MO Center= 2.7D-01, -3.7D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.396149 1 Cl s 146 -1.402749 7 Cl s
3 -1.246076 1 Cl s 147 1.251967 7 Cl s
1 -1.097166 1 Cl s 145 1.102353 7 Cl s
150 -0.855101 7 Cl s 6 0.850715 1 Cl s
5 0.772115 1 Cl s 149 -0.775642 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.910 0.910 0.910
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.910 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.987 0.990 0.975 0.984 0.981 0.972 0.842 0.834 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.783 0.783 1.000 0.997 0.997 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 49 50
overlap 0.999 0.999 0.999 0.999 0.982 0.936 0.980 0.935 0.994 0.995
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.997 0.995 0.997 0.995 0.995 0.999 0.999 0.996 0.997 0.998
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 72
overlap 0.983 0.982 0.998 0.999 0.992 0.992 0.991 0.967 0.939 0.839
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 70 73 74 75 76 77 78 79 80
overlap 0.938 0.837 0.981 0.990 0.984 0.993 0.980 0.991 0.989 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 88 87 89 90
overlap 0.940 0.941 0.997 0.996 0.996 0.999 0.994 0.997 0.999 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.998 0.998 0.999 0.998 0.999 0.999 0.997 0.998 0.997 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.998 1.000 0.998 1.000 1.000 0.999 0.999 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.988
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.978 0.987 0.977 0.995 0.996 0.993 0.998 0.994 0.997 0.988
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.988 0.995 0.995 1.000 1.000 0.999 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.998
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.997 1.000 0.999 0.998 0.999 0.998 0.999 0.996 0.996
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.997 0.997 1.000 0.999 1.000 1.000 1.000 1.000 0.999 0.999
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = 0.03342774 y = -0.04588575 z = -0.02985812
moments of inertia (a.u.)
------------------
917.606420594573 83.151683995714 -452.907540518678
83.151683995714 1240.172208185184 36.332502319592
-452.907540518678 36.332502319592 632.368867263734
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.378856 0.297306 0.588655 -1.264817
1 0 1 0 0.519113 -0.404842 -0.804190 1.728145
1 0 0 1 0.334431 -0.251113 -0.509533 1.095077
2 2 0 0 -24.071565 -142.901641 -136.967048 255.797124
2 1 1 0 0.470410 19.032965 18.152851 -36.715405
2 1 0 1 2.476435 -110.980344 -105.879273 219.336052
2 0 2 0 -26.966916 -61.241000 -58.816799 93.090883
2 0 1 1 0.631067 6.170360 5.502821 -11.042115
2 0 0 2 -25.068724 -206.714265 -197.246279 378.891820
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.549741 -0.164032 -3.611204 0.001497 -0.000063 -0.000989
2 C -2.444906 -0.320206 -0.386643 0.003251 0.001182 0.004501
3 C -1.291092 1.769032 1.138951 0.004114 -0.005504 -0.003594
4 H -1.812080 3.615159 0.345971 -0.001465 0.002548 -0.001415
5 H -2.057291 1.686513 3.067014 -0.000652 0.000261 0.003421
6 C 1.534081 1.569118 1.191195 -0.004264 0.000778 -0.002980
7 Cl 2.566023 -1.229015 2.713176 -0.000356 -0.001500 -0.000371
8 H -1.814010 -2.194085 0.278994 -0.001659 0.000792 0.000730
9 H -4.513718 -0.403955 -0.392154 -0.000465 0.000154 -0.000559
10 H 2.535282 3.113529 2.136134 0.000116 -0.000386 0.000436
11 H 2.331705 1.485116 -0.735427 -0.000117 0.001739 0.000820
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 16.36 |
----------------------------------------
| WALL | 0.03 | 20.55 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1037.57559129 -4.5D-04 0.00469 0.00131 0.06084 0.13961 744.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77282 0.00135
2 Stretch 2 3 1.49895 -0.00458
3 Stretch 2 8 1.10401 -0.00098
4 Stretch 2 9 1.09567 0.00046
5 Stretch 3 4 1.09840 0.00317
6 Stretch 3 5 1.09877 0.00341
7 Stretch 3 6 1.49901 -0.00469
8 Stretch 6 7 1.77183 0.00098
9 Stretch 6 10 1.09484 -0.00003
10 Stretch 6 11 1.10434 -0.00088
11 Bend 1 2 3 112.03486 -0.00067
12 Bend 1 2 8 105.55504 0.00026
13 Bend 1 2 9 105.44453 0.00039
14 Bend 2 3 4 110.36522 0.00067
15 Bend 2 3 5 108.69277 0.00021
16 Bend 2 3 6 111.35400 -0.00145
17 Bend 3 2 8 111.55924 0.00005
18 Bend 3 2 9 115.99330 0.00028
19 Bend 3 6 7 112.00836 -0.00079
20 Bend 3 6 10 116.00012 0.00029
21 Bend 3 6 11 111.53082 0.00010
22 Bend 4 3 5 107.30599 -0.00024
23 Bend 4 3 6 108.67155 0.00021
24 Bend 5 3 6 110.37093 0.00067
25 Bend 7 6 10 105.49011 0.00044
26 Bend 7 6 11 105.55796 0.00028
27 Bend 8 2 9 105.46640 -0.00027
28 Bend 10 6 11 105.47036 -0.00028
29 Torsion 1 2 3 4 57.04958 0.00038
30 Torsion 1 2 3 5 174.47363 0.00060
31 Torsion 1 2 3 6 -63.73355 0.00064
32 Torsion 2 3 6 7 -63.70773 0.00064
33 Torsion 2 3 6 10 175.11813 0.00046
34 Torsion 2 3 6 11 54.35666 0.00054
35 Torsion 4 3 2 8 175.14686 0.00030
36 Torsion 4 3 2 9 -64.07930 0.00019
37 Torsion 4 3 6 7 174.52078 0.00060
38 Torsion 4 3 6 10 53.34664 0.00042
39 Torsion 4 3 6 11 -67.41483 0.00050
40 Torsion 5 3 2 8 -67.42909 0.00051
41 Torsion 5 3 2 9 53.34475 0.00040
42 Torsion 5 3 6 7 57.10606 0.00039
43 Torsion 5 3 6 10 -64.06809 0.00021
44 Torsion 5 3 6 11 175.17045 0.00029
45 Torsion 6 3 2 8 54.36373 0.00055
46 Torsion 6 3 2 9 175.13758 0.00044
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 715.4
Time prior to 1st pass: 715.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5757403465 -1.32D+03 1.39D-04 1.33D-04 726.2
1.37D-04 1.29D-04
d= 0,ls=0.0,diis 2 -1037.5758527630 -1.12D-04 1.92D-05 4.19D-06 736.8
2.17D-05 4.16D-06
d= 0,ls=0.0,diis 3 -1037.5758543486 -1.59D-06 1.52D-05 4.34D-06 747.9
1.61D-05 4.40D-06
d= 0,ls=0.0,diis 4 -1037.5758561860 -1.84D-06 6.66D-06 1.11D-06 757.3
1.43D-05 1.21D-06
d= 0,ls=0.0,diis 5 -1037.5758565296 -3.44D-07 4.06D-06 9.12D-07 769.2
9.24D-06 1.01D-06
Total DFT energy = -1037.575856529607
One electron energy = -1970.848375600498
Coulomb energy = 728.324499536129
Exchange-Corr. energy = -74.216733589955
Nuclear repulsion energy = 279.164753124716
Numeric. integr. density = 57.000008506227
Total iterative time = 53.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019739D+02
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653837 1 Cl s 1 0.411795 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019739D+02
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653837 7 Cl s 145 0.411795 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050215D+01
MO Center= 8.0D-01, 8.2D-01, 6.3D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.563627 6 C s 117 0.454103 6 C s
125 0.058472 6 C s 38 -0.041303 2 C s
39 -0.033284 2 C s
Vector 4 Occ=1.000000D+00 E=-1.050213D+01
MO Center= -1.3D+00, -1.6D-01, -2.0D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.563628 2 C s 39 0.454102 2 C s
47 0.057924 2 C s 116 0.041304 6 C s
117 0.033271 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044509D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565118 3 C s 68 0.455090 3 C s
76 0.064960 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780952D+00
MO Center= 1.4D+00, -6.4D-01, 1.4D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.608916 7 Cl s 147 0.503065 7 Cl s
146 -0.327785 7 Cl s 145 -0.121683 7 Cl s
4 -0.028125 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780949D+00
MO Center= -8.3D-01, -7.7D-02, -1.9D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.608920 1 Cl s 3 0.503066 1 Cl s
2 -0.327785 1 Cl s 1 -0.121683 1 Cl s
148 0.028219 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515754D+00
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033544 1 Cl px 8 -0.619123 1 Cl py
10 0.277473 1 Cl px 9 -0.254428 1 Cl pz
11 -0.166212 1 Cl py 12 -0.068317 1 Cl pz
13 0.044789 1 Cl px 14 -0.026774 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.515750D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.956425 7 Cl py 153 0.765678 7 Cl pz
155 0.256776 7 Cl py 156 0.205552 7 Cl pz
151 -0.123487 7 Cl px 158 0.041583 7 Cl py
154 -0.033156 7 Cl px 159 0.033025 7 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.515136D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.941722 7 Cl pz 152 -0.707281 7 Cl py
151 0.358645 7 Cl px 156 0.252830 7 Cl pz
155 -0.189902 7 Cl py 154 0.096292 7 Cl px
159 0.040985 7 Cl pz 158 -0.031054 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515129D+00
MO Center= -8.4D-01, -7.5D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181330 1 Cl pz 8 -0.334597 1 Cl py
12 0.317171 1 Cl pz 7 0.090673 1 Cl px
11 -0.089828 1 Cl py 15 0.051624 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505626D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.171772 7 Cl px 152 0.317592 7 Cl py
154 0.314514 7 Cl px 153 -0.207734 7 Cl pz
155 0.085245 7 Cl py 156 -0.055757 7 Cl pz
157 0.050158 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.505624D+00
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.010735 1 Cl py 7 0.663394 1 Cl px
11 0.271290 1 Cl py 9 0.235356 1 Cl pz
10 0.178061 1 Cl px 12 0.063172 1 Cl pz
14 0.043264 1 Cl py 13 0.028399 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138350D+00
MO Center= 9.4D-03, -3.7D-03, 5.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.396086 7 Cl s 5 0.393156 1 Cl s
148 -0.215334 7 Cl s 4 -0.213735 1 Cl s
121 0.193606 6 C s 43 0.192493 2 C s
72 0.144433 3 C s 150 0.119397 7 Cl s
6 0.118457 1 Cl s 147 -0.116001 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.114302D+00
MO Center= 1.2D-01, -1.8D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.470577 1 Cl s 149 -0.468055 7 Cl s
4 -0.255557 1 Cl s 148 0.254191 7 Cl s
43 0.159395 2 C s 121 -0.158157 6 C s
6 0.148409 1 Cl s 150 -0.147653 7 Cl s
3 -0.137785 1 Cl s 147 0.137044 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005535D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.331501 1 Cl s 149 0.331307 7 Cl s
72 -0.326449 3 C s 4 -0.178487 1 Cl s
148 -0.178382 7 Cl s 43 -0.169692 2 C s
121 -0.169630 6 C s 6 0.120547 1 Cl s
150 0.120471 7 Cl s 68 0.118454 3 C s
Vector 17 Occ=1.000000D+00 E=-9.130484D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315425 2 C s 121 -0.315437 6 C s
5 -0.245193 1 Cl s 149 0.245422 7 Cl s
4 0.132545 1 Cl s 148 -0.132666 7 Cl s
6 -0.109306 1 Cl s 150 0.109397 7 Cl s
39 -0.104667 2 C s 117 0.104674 6 C s
Vector 18 Occ=1.000000D+00 E=-8.256632D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268735 3 C s 43 -0.209668 2 C s
121 -0.209518 6 C s 5 0.160288 1 Cl s
149 0.160377 7 Cl s 76 0.132518 3 C s
122 -0.100676 6 C px 18 -0.094868 1 Cl pz
68 -0.094362 3 C s 45 0.093507 2 C py
Vector 19 Occ=1.000000D+00 E=-7.253441D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181245 2 C px 80 -0.175216 3 C s
193 -0.146014 9 H s 203 -0.146162 10 H s
16 0.128690 1 Cl px 40 0.124670 2 C px
124 -0.118376 6 C pz 123 -0.110969 6 C py
48 0.103800 2 C px 74 -0.098937 3 C py
Vector 20 Occ=1.000000D+00 E=-7.159773D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.158377 3 C pz 124 0.146356 6 C pz
45 -0.140240 2 C py 51 0.133469 2 C s
129 -0.133308 6 C s 18 -0.125660 1 Cl pz
183 0.122457 8 H s 213 -0.122439 11 H s
160 -0.119543 7 Cl px 161 0.114962 7 Cl py
Vector 21 Occ=1.000000D+00 E=-6.737694D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.219389 1 Cl pz 162 0.186727 7 Cl pz
123 0.155556 6 C py 161 -0.150536 7 Cl py
9 -0.138147 1 Cl pz 73 0.129621 3 C px
46 -0.126949 2 C pz 6 -0.115940 1 Cl s
150 0.116413 7 Cl s 153 -0.115878 7 Cl pz
Vector 22 Occ=1.000000D+00 E=-6.585401D-01
MO Center= 4.6D-02, -6.4D-02, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.246843 7 Cl py 18 0.233952 1 Cl pz
152 -0.153510 7 Cl py 9 -0.146789 1 Cl pz
124 0.139848 6 C pz 46 -0.129172 2 C pz
160 -0.128807 7 Cl px 45 0.125465 2 C py
16 -0.120332 1 Cl px 183 -0.113120 8 H s
Vector 23 Occ=1.000000D+00 E=-6.342558D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.210524 1 Cl px 44 0.173587 2 C px
122 0.167539 6 C px 73 -0.150284 3 C px
48 0.134846 2 C px 160 0.134011 7 Cl px
7 -0.127720 1 Cl px 161 0.127071 7 Cl py
193 -0.115267 9 H s 203 0.115211 10 H s
Vector 24 Occ=1.000000D+00 E=-6.150998D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.249192 7 Cl pz 17 0.196531 1 Cl py
18 -0.185088 1 Cl pz 153 -0.151635 7 Cl pz
74 -0.142767 3 C py 97 -0.119745 4 H s
107 -0.119684 5 H s 8 -0.118691 1 Cl py
80 -0.118831 3 C s 9 0.115514 1 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.841166D-01
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.207298 7 Cl py 75 -0.188080 3 C pz
18 -0.178145 1 Cl pz 97 0.174162 4 H s
107 -0.174123 5 H s 51 0.148815 2 C s
129 -0.148755 6 C s 74 0.144088 3 C py
79 -0.142865 3 C pz 71 -0.129794 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.584015D-01
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.335208 7 Cl pz 16 0.273674 1 Cl px
17 -0.236490 1 Cl py 153 -0.199659 7 Cl pz
165 0.192329 7 Cl pz 7 -0.161543 1 Cl px
19 0.161478 1 Cl px 161 0.155781 7 Cl py
159 0.149945 7 Cl pz 8 0.140181 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.473097D-01
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.504855 3 C s 16 -0.358583 1 Cl px
160 0.327630 7 Cl px 7 0.213648 1 Cl px
19 -0.213999 1 Cl px 151 -0.195425 7 Cl px
163 0.194345 7 Cl px 161 0.186158 7 Cl py
13 -0.160593 1 Cl px 162 0.150052 7 Cl pz
Vector 28 Occ=1.000000D+00 E=-5.414158D-01
MO Center= 4.7D-02, -6.6D-02, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.330876 1 Cl py 162 0.266151 7 Cl pz
160 -0.202954 7 Cl px 8 -0.195029 1 Cl py
20 0.192654 1 Cl py 153 -0.156163 7 Cl pz
165 0.152904 7 Cl pz 14 0.146172 1 Cl py
183 0.123109 8 H s 213 0.123136 11 H s
Vector 29 Occ=1.000000D+00 E=-5.332619D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.363074 7 Cl px 17 0.321284 1 Cl py
163 0.220157 7 Cl px 151 -0.216286 7 Cl px
16 0.206509 1 Cl px 20 0.193098 1 Cl py
8 -0.190782 1 Cl py 157 0.162687 7 Cl px
14 0.143290 1 Cl py 19 0.127836 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.780579D-01
MO Center= -1.1D-02, -3.5D-02, -5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.639849 2 C s 129 1.605566 6 C s
80 -1.169836 3 C s 22 -1.119674 1 Cl s
166 -1.088938 7 Cl s 47 0.693120 2 C s
125 0.680891 6 C s 54 -0.479843 2 C pz
131 -0.449073 6 C py 21 -0.406822 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.727132D-01
MO Center= 4.6D-02, -1.1D-02, 2.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.115465 6 C s 51 -1.057309 2 C s
166 -1.009132 7 Cl s 22 0.969715 1 Cl s
54 0.468672 2 C pz 125 0.410236 6 C s
47 -0.385734 2 C s 131 -0.384991 6 C py
21 0.368801 1 Cl pz 25 0.360139 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.454096D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.184898 3 C s 76 0.790247 3 C s
185 -0.719442 8 H s 215 -0.719461 11 H s
195 -0.515543 9 H s 205 -0.515340 10 H s
53 -0.479476 2 C py 99 -0.419074 4 H s
109 -0.417952 5 H s 130 0.412664 6 C px
Vector 33 Occ=0.000000D+00 E=-1.189393D-01
MO Center= -3.3D-01, 4.8D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.901135 3 C s 129 -1.733969 6 C s
51 -1.436438 2 C s 215 1.345401 11 H s
185 1.038507 8 H s 109 -0.842563 5 H s
195 -0.767690 9 H s 76 0.728635 3 C s
52 -0.621318 2 C px 205 -0.534699 10 H s
Vector 34 Occ=0.000000D+00 E=-1.188086D-01
MO Center= -3.2D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.167446 4 H s 51 1.099387 2 C s
185 -1.040311 8 H s 109 -0.924007 5 H s
83 0.741377 3 C pz 205 0.742290 10 H s
215 0.591883 11 H s 80 -0.550600 3 C s
129 -0.496034 6 C s 195 -0.498175 9 H s
Vector 35 Occ=0.000000D+00 E=-1.065277D-01
MO Center= -5.4D-01, 7.3D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.504676 9 H s 205 -1.503686 10 H s
131 1.383883 6 C py 99 1.161386 4 H s
109 -1.163532 5 H s 82 -1.039355 3 C py
52 1.014914 2 C px 81 -0.975941 3 C px
54 -0.932792 2 C pz 166 0.687353 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.948172D-02
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.888494 9 H s 205 1.891599 10 H s
99 -1.461073 4 H s 109 -1.460295 5 H s
52 1.154691 2 C px 131 -0.992466 6 C py
82 0.960192 3 C py 185 -0.848336 8 H s
215 -0.848634 11 H s 81 -0.697919 3 C px
Vector 37 Occ=0.000000D+00 E=-8.179141D-02
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.574200 3 C s 51 -11.323895 2 C s
129 -11.335046 6 C s 130 2.974379 6 C px
82 -2.902266 3 C py 53 -2.335270 2 C py
76 2.310551 3 C s 52 -2.200692 2 C px
81 2.118452 3 C px 83 -1.863252 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.539689D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.241544 8 H s 215 -2.239832 11 H s
99 1.390162 4 H s 109 -1.389729 5 H s
195 -1.155020 9 H s 205 1.154678 10 H s
54 -1.102614 2 C pz 132 -0.997215 6 C pz
22 -0.872664 1 Cl s 166 0.865858 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.298527D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.962044 2 C s 129 -4.945749 6 C s
130 2.830986 6 C px 53 2.357399 2 C py
83 1.957878 3 C pz 52 1.812932 2 C px
99 1.628906 4 H s 109 -1.626764 5 H s
81 1.223068 3 C px 22 -1.147193 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.340832D-02
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.248920 3 C s 22 -2.319107 1 Cl s
166 -2.324915 7 Cl s 82 -1.535514 3 C py
54 -1.432987 2 C pz 51 1.389757 2 C s
129 1.394905 6 C s 131 -1.240534 6 C py
81 1.123701 3 C px 25 -1.063625 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.159522D-02
MO Center= -2.2D-01, 3.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.987988 2 C s 129 -4.994061 6 C s
22 -2.525763 1 Cl s 166 2.509325 7 Cl s
52 2.207062 2 C px 99 -2.186716 4 H s
109 2.185468 5 H s 131 2.142821 6 C py
185 -2.013865 8 H s 215 2.017445 11 H s
Vector 42 Occ=0.000000D+00 E=-3.650404D-02
MO Center= 5.8D-01, -8.0D-01, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.817801 7 Cl s 22 1.797601 1 Cl s
25 1.529544 1 Cl pz 167 -1.264075 7 Cl px
80 -1.226748 3 C s 52 -1.210069 2 C px
195 -1.126295 9 H s 205 -1.126474 10 H s
131 0.917649 6 C py 168 0.888901 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.793709D-02
MO Center= -4.3D-02, 5.8D-02, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.181226 3 C s 51 -10.359317 2 C s
129 -10.363464 6 C s 130 3.757963 6 C px
82 -3.125078 3 C py 52 -2.293638 2 C px
54 -2.287531 2 C pz 81 2.283766 3 C px
53 -2.152945 2 C py 83 -2.009254 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.755323D-02
MO Center= 3.6D-01, -4.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.009258 2 C s 129 -9.977792 6 C s
81 4.888423 3 C px 53 3.595072 2 C py
130 3.159722 6 C px 83 2.695819 3 C pz
82 1.844421 3 C py 132 -1.790658 6 C pz
185 1.574724 8 H s 215 -1.571370 11 H s
Vector 45 Occ=0.000000D+00 E=-1.666069D-02
MO Center= -7.1D-01, 9.7D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.362005 3 C s 166 1.951797 7 Cl s
22 1.941302 1 Cl s 76 -1.744471 3 C s
131 1.486995 6 C py 195 -1.415002 9 H s
205 -1.412566 10 H s 54 1.130895 2 C pz
52 -0.968917 2 C px 99 -0.879016 4 H s
Vector 46 Occ=0.000000D+00 E=-1.269844D-02
MO Center= -6.6D-02, 9.1D-02, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.876090 6 C py 52 1.726501 2 C px
129 -1.573454 6 C s 51 1.563831 2 C s
23 -1.167552 1 Cl px 169 -1.085677 7 Cl pz
82 -0.942931 3 C py 83 0.908470 3 C pz
54 -0.894512 2 C pz 22 -0.847859 1 Cl s
Vector 47 Occ=0.000000D+00 E=-1.113508D-02
MO Center= -1.4D-01, 1.8D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.239310 3 C s 51 -8.029465 2 C s
129 -7.839586 6 C s 109 -1.943741 5 H s
99 -1.887660 4 H s 82 -1.798871 3 C py
195 1.634190 9 H s 205 1.633617 10 H s
81 1.286222 3 C px 83 -1.170496 3 C pz
Vector 48 Occ=0.000000D+00 E=-9.856677D-03
MO Center= -1.1D-01, 1.5D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.760691 6 C s 51 4.501598 2 C s
53 2.591751 2 C py 132 -2.435014 6 C pz
22 -2.273184 1 Cl s 166 2.272056 7 Cl s
99 -1.668851 4 H s 109 1.605500 5 H s
54 -1.466969 2 C pz 81 1.474006 3 C px
Vector 49 Occ=0.000000D+00 E= 5.245348D-03
MO Center= -3.6D-01, 5.1D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.474259 6 C s 51 9.244109 2 C s
80 -6.034085 3 C s 82 3.284337 3 C py
81 -2.428596 3 C px 132 -2.284544 6 C pz
83 2.085245 3 C pz 205 -1.901685 10 H s
195 -1.887778 9 H s 52 1.734042 2 C px
Vector 50 Occ=0.000000D+00 E= 5.871291D-03
MO Center= -2.2D-01, 2.8D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.630298 2 C s 129 -15.542714 6 C s
81 4.112776 3 C px 83 4.110713 3 C pz
22 -3.877646 1 Cl s 166 3.859028 7 Cl s
185 -3.060417 8 H s 215 3.060451 11 H s
109 -2.406051 5 H s 99 2.373677 4 H s
Vector 51 Occ=0.000000D+00 E= 1.247906D-02
MO Center= -7.8D-01, 1.1D+00, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.509567 2 C s 129 -16.583401 6 C s
52 8.610508 2 C px 205 -7.887428 10 H s
195 7.843108 9 H s 131 6.395531 6 C py
22 -5.705964 1 Cl s 166 5.691929 7 Cl s
130 4.898204 6 C px 215 4.319090 11 H s
Vector 52 Occ=0.000000D+00 E= 1.395921D-02
MO Center= -4.9D-01, 6.4D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.320120 3 C s 51 -4.547069 2 C s
129 -4.215561 6 C s 185 4.228200 8 H s
215 4.142180 11 H s 109 -3.194060 5 H s
99 -3.159785 4 H s 132 2.998924 6 C pz
52 -2.687584 2 C px 195 -2.388107 9 H s
Vector 53 Occ=0.000000D+00 E= 2.307666D-02
MO Center= -1.0D+00, 1.4D+00, 8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.454953 2 C s 129 -11.483795 6 C s
81 6.413555 3 C px 99 -4.963972 4 H s
109 4.964529 5 H s 82 4.511388 3 C py
53 3.702119 2 C py 195 -3.608996 9 H s
205 3.617065 10 H s 185 3.567430 8 H s
Vector 54 Occ=0.000000D+00 E= 2.522694D-02
MO Center= 3.6D-01, -5.0D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.101830 2 C s 129 7.024630 6 C s
185 -4.485984 8 H s 215 -4.491618 11 H s
76 3.159815 3 C s 130 2.464272 6 C px
168 -2.166503 7 Cl py 47 -2.086520 2 C s
125 -2.084257 6 C s 80 1.961437 3 C s
Vector 55 Occ=0.000000D+00 E= 3.394456D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.789338 3 C pz 99 6.274629 4 H s
109 -6.275083 5 H s 185 5.811172 8 H s
215 -5.825335 11 H s 132 -5.677710 6 C pz
53 4.322288 2 C py 82 -3.957261 3 C py
52 -3.555032 2 C px 81 3.188311 3 C px
Vector 56 Occ=0.000000D+00 E= 3.943487D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.711603 6 C px 22 3.685385 1 Cl s
166 -3.693036 7 Cl s 185 3.450460 8 H s
215 -3.452637 11 H s 81 3.063591 3 C px
53 3.024243 2 C py 83 2.781525 3 C pz
99 2.589236 4 H s 109 -2.589869 5 H s
Vector 57 Occ=0.000000D+00 E= 4.405124D-02
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.158609 3 C s 51 -15.936915 2 C s
129 -15.916564 6 C s 195 5.814511 9 H s
205 5.821676 10 H s 53 -4.610172 2 C py
99 -4.535601 4 H s 109 -4.521489 5 H s
22 3.864728 1 Cl s 166 3.844819 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.006863D-02
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.865387 1 Cl s 166 -9.874109 7 Cl s
54 8.294106 2 C pz 82 6.526773 3 C py
131 -6.309804 6 C py 83 -4.811545 3 C pz
81 4.691873 3 C px 132 4.499543 6 C pz
185 -4.276387 8 H s 215 4.279470 11 H s
Vector 59 Occ=0.000000D+00 E= 7.854520D-02
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 36.614357 3 C s 22 -12.170321 1 Cl s
166 -12.167294 7 Cl s 129 -10.840889 6 C s
51 -10.702318 2 C s 54 -7.596504 2 C pz
130 6.719456 6 C px 82 -6.685084 3 C py
131 -5.362314 6 C py 81 4.924779 3 C px
Vector 60 Occ=0.000000D+00 E= 8.222937D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 45.279518 3 C s 51 -27.113187 2 C s
129 -27.226581 6 C s 22 8.499299 1 Cl s
166 8.517964 7 Cl s 130 8.094396 6 C px
52 -6.885860 2 C px 82 -6.192373 3 C py
53 -5.313886 2 C py 81 4.551667 3 C px
Vector 61 Occ=0.000000D+00 E= 9.165668D-02
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.951739 2 C s 129 -31.941283 6 C s
81 13.055581 3 C px 130 10.368297 6 C px
53 7.915184 2 C py 82 7.177855 3 C py
52 6.190373 2 C px 166 5.258080 7 Cl s
22 -5.172406 1 Cl s 83 3.721285 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.882343D-02
MO Center= 4.0D-02, -5.3D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.362065 6 C s 52 8.075498 2 C px
51 8.023304 2 C s 132 5.173188 6 C pz
131 5.085225 6 C py 195 4.913094 9 H s
205 -4.891958 10 H s 215 4.775173 11 H s
185 -4.729909 8 H s 130 3.957869 6 C px
Vector 63 Occ=0.000000D+00 E= 1.028142D-01
MO Center= -8.3D-02, 1.2D-01, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.044840 2 C s 129 34.934828 6 C s
80 -29.927999 3 C s 22 -13.485276 1 Cl s
166 -13.531071 7 Cl s 76 -7.310112 3 C s
185 -4.142655 8 H s 215 -4.108797 11 H s
25 -3.722166 1 Cl pz 131 -3.644136 6 C py
Vector 64 Occ=0.000000D+00 E= 1.479198D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.227397 2 C s 129 -54.161375 6 C s
22 -19.016389 1 Cl s 166 19.050231 7 Cl s
81 9.496095 3 C px 52 8.037721 2 C px
131 7.995980 6 C py 130 6.067322 6 C px
53 5.290085 2 C py 25 -4.617845 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.590186D-01
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.434370 3 C s 22 -9.797518 1 Cl s
166 -9.735999 7 Cl s 129 -8.096464 6 C s
51 -7.904376 2 C s 82 -4.885012 3 C py
98 -4.875351 4 H s 108 -4.867760 5 H s
76 4.632373 3 C s 54 -4.577062 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.931379D-01
MO Center= -8.6D-03, 1.2D-02, 6.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.236976 3 C s 76 -9.760117 3 C s
51 -6.272546 2 C s 129 -6.262723 6 C s
82 -3.275444 3 C py 72 3.038348 3 C s
81 2.389615 3 C px 83 -2.110460 3 C pz
22 -1.925968 1 Cl s 166 -1.930887 7 Cl s
Vector 67 Occ=0.000000D+00 E= 1.997607D-01
MO Center= 4.1D-03, -4.6D-03, -3.3D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.228727 3 C s 22 -3.547592 1 Cl s
166 -3.559983 7 Cl s 54 -1.913865 2 C pz
82 -1.710518 3 C py 125 -1.613696 6 C s
47 -1.595331 2 C s 81 1.246197 3 C px
132 1.181671 6 C pz 131 -1.173156 6 C py
Vector 68 Occ=0.000000D+00 E= 2.212781D-01
MO Center= 6.1D-03, -7.4D-03, -4.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.084803 2 C s 125 -5.069979 6 C s
52 -4.520415 2 C px 131 -3.450836 6 C py
195 -2.651495 9 H s 205 2.645997 10 H s
129 2.262479 6 C s 51 -2.198238 2 C s
132 -2.204549 6 C pz 6 -2.070607 1 Cl s
Vector 69 Occ=0.000000D+00 E= 2.282332D-01
MO Center= 1.8D-01, -2.1D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.492684 2 C px 129 -3.130284 6 C s
205 -3.046398 10 H s 195 2.938428 9 H s
130 2.837641 6 C px 131 2.837768 6 C py
132 2.779025 6 C pz 51 2.759510 2 C s
6 -2.208428 1 Cl s 150 2.189983 7 Cl s
Vector 70 Occ=0.000000D+00 E= 2.287068D-01
MO Center= -7.7D-02, 7.6D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.152832 3 C s 166 -8.738452 7 Cl s
22 -8.677067 1 Cl s 51 7.657377 2 C s
129 7.508557 6 C s 131 -5.136489 6 C py
52 5.063008 2 C px 76 4.720997 3 C s
184 -3.416226 8 H s 98 -3.363493 4 H s
Vector 71 Occ=0.000000D+00 E= 2.351545D-01
MO Center= -1.5D-01, 1.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.047762 2 C s 129 15.194845 6 C s
22 -6.721196 1 Cl s 166 -6.703269 7 Cl s
125 4.429997 6 C s 47 4.205385 2 C s
194 -3.833531 9 H s 204 -3.715888 10 H s
195 -3.240063 9 H s 205 -2.847400 10 H s
Vector 72 Occ=0.000000D+00 E= 2.351596D-01
MO Center= -1.0D-01, 1.8D-01, 8.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.046419 6 C s 83 5.730588 3 C pz
82 -5.039374 3 C py 99 3.966745 4 H s
109 -3.986131 5 H s 131 3.093236 6 C py
51 -3.030116 2 C s 54 -2.710921 2 C pz
108 -2.567792 5 H s 205 -2.388201 10 H s
Vector 73 Occ=0.000000D+00 E= 2.511421D-01
MO Center= -9.4D-02, 1.3D-01, 8.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.522269 6 C pz 51 5.450208 2 C s
129 -5.414242 6 C s 185 -4.776901 8 H s
215 4.775273 11 H s 83 -4.724855 3 C pz
52 4.592919 2 C px 125 -3.965040 6 C s
47 3.944612 2 C s 53 -3.861734 2 C py
Vector 74 Occ=0.000000D+00 E= 2.630001D-01
MO Center= 3.5D-02, -4.8D-02, -3.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.428530 3 C s 51 -15.391623 2 C s
129 -15.388309 6 C s 76 -6.999629 3 C s
47 5.500004 2 C s 125 5.494506 6 C s
130 3.796641 6 C px 82 -2.803800 3 C py
53 -2.585138 2 C py 52 -2.347493 2 C px
Vector 75 Occ=0.000000D+00 E= 2.739734D-01
MO Center= 3.5D-02, -4.7D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.914547 2 C s 129 -9.922785 6 C s
83 -6.164156 3 C pz 99 -5.269954 4 H s
109 5.270970 5 H s 82 5.024068 3 C py
52 3.876065 2 C px 185 -3.376593 8 H s
215 3.374640 11 H s 132 3.175787 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.809091D-01
MO Center= -4.8D-02, 6.8D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.545999 3 C s 129 -6.032195 6 C s
51 -5.944002 2 C s 76 -4.036395 3 C s
82 -2.253603 3 C py 6 -1.742491 1 Cl s
150 -1.737711 7 Cl s 47 1.665439 2 C s
81 1.658252 3 C px 125 1.655189 6 C s
Vector 77 Occ=0.000000D+00 E= 2.923277D-01
MO Center= -8.1D-03, 1.1D-02, 6.2D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.528899 2 C s 129 -19.558521 6 C s
81 4.969152 3 C px 52 4.101853 2 C px
22 -3.811958 1 Cl s 166 3.819647 7 Cl s
82 3.705140 3 C py 130 3.719496 6 C px
184 -2.622186 8 H s 214 2.624386 11 H s
Vector 78 Occ=0.000000D+00 E= 3.058610D-01
MO Center= 4.1D-02, -5.7D-02, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.726681 3 C s 51 -9.644849 2 C s
129 -9.616264 6 C s 47 -5.502125 2 C s
125 -5.506527 6 C s 130 2.338280 6 C px
82 -1.956379 3 C py 43 1.822537 2 C s
121 1.822700 6 C s 53 -1.802315 2 C py
Vector 79 Occ=0.000000D+00 E= 3.170247D-01
MO Center= -8.1D-02, 1.1D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.981207 2 C px 195 2.472761 9 H s
205 -2.482688 10 H s 131 1.971648 6 C py
185 -1.895216 8 H s 215 1.897169 11 H s
132 1.813066 6 C pz 129 -1.516922 6 C s
51 1.492933 2 C s 130 1.421379 6 C px
Vector 80 Occ=0.000000D+00 E= 3.309625D-01
MO Center= -2.2D-02, 3.3D-02, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.151107 3 C s 22 8.063035 1 Cl s
166 8.099552 7 Cl s 52 -4.718972 2 C px
131 4.717712 6 C py 195 -3.445842 9 H s
205 -3.421770 10 H s 129 -2.770410 6 C s
51 -2.692803 2 C s 184 2.579232 8 H s
Vector 81 Occ=0.000000D+00 E= 3.325857D-01
MO Center= 1.8D-01, -2.4D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.640802 2 C s 129 -5.593620 6 C s
82 2.950228 3 C py 81 2.578745 3 C px
99 -2.207599 4 H s 109 2.204021 5 H s
131 -2.078498 6 C py 205 1.861648 10 H s
195 -1.825179 9 H s 52 -1.706384 2 C px
Vector 82 Occ=0.000000D+00 E= 3.431251D-01
MO Center= -5.8D-02, 8.9D-02, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -6.074028 7 Cl s 47 -6.012056 2 C s
22 5.952367 1 Cl s 125 5.964630 6 C s
82 3.331064 3 C py 81 3.276350 3 C px
131 -3.145444 6 C py 129 2.931843 6 C s
51 -2.698671 2 C s 215 -2.607676 11 H s
Vector 83 Occ=0.000000D+00 E= 3.445169D-01
MO Center= -1.9D-01, 2.5D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -15.087520 3 C s 51 14.417002 2 C s
129 14.337546 6 C s 22 -6.819660 1 Cl s
166 -6.705750 7 Cl s 52 3.257128 2 C px
130 -2.669532 6 C px 125 -2.367964 6 C s
47 -2.257329 2 C s 131 -2.237669 6 C py
Vector 84 Occ=0.000000D+00 E= 3.812413D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.282433 3 C s 51 -7.223451 2 C s
129 -7.244279 6 C s 22 -4.427704 1 Cl s
166 -4.422546 7 Cl s 76 3.366990 3 C s
195 2.711220 9 H s 205 2.722311 10 H s
82 -2.670267 3 C py 54 -2.644510 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.888859D-01
MO Center= -5.8D-01, 8.1D-01, 5.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.699947 2 C s 125 -6.706085 6 C s
194 -4.394412 9 H s 204 4.397234 10 H s
51 4.075578 2 C s 129 -3.995318 6 C s
6 -2.580735 1 Cl s 150 2.557133 7 Cl s
52 -2.502078 2 C px 132 -2.485312 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.945909D-01
MO Center= 4.4D-02, -5.3D-02, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.599250 3 C s 51 -10.106689 2 C s
129 -10.147908 6 C s 47 -7.053608 2 C s
125 -7.082454 6 C s 130 3.825796 6 C px
76 3.363206 3 C s 166 3.217803 7 Cl s
22 3.192023 1 Cl s 53 -3.185648 2 C py
Vector 87 Occ=0.000000D+00 E= 4.039270D-01
MO Center= -1.6D-01, 2.0D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.187876 1 Cl s 166 -5.188035 7 Cl s
47 -4.965386 2 C s 125 4.912768 6 C s
131 -4.133482 6 C py 52 -2.959219 2 C px
54 2.916227 2 C pz 184 2.613523 8 H s
214 -2.592938 11 H s 6 -2.320275 1 Cl s
Vector 88 Occ=0.000000D+00 E= 4.051532D-01
MO Center= -9.3D-01, 1.3D+00, 8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.893081 3 C s 125 3.373097 6 C s
47 3.307703 2 C s 78 2.641843 3 C py
99 2.470175 4 H s 109 2.455835 5 H s
77 -1.930970 3 C px 72 -1.783407 3 C s
79 1.685079 3 C pz 82 -1.518220 3 C py
Vector 89 Occ=0.000000D+00 E= 4.219438D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.731089 2 C s 129 -6.753410 6 C s
52 4.038572 2 C px 6 -3.894764 1 Cl s
150 3.883260 7 Cl s 131 3.508358 6 C py
98 3.440501 4 H s 108 -3.452730 5 H s
82 -3.291074 3 C py 185 -2.864154 8 H s
Vector 90 Occ=0.000000D+00 E= 4.272821D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.289829 1 Cl s 166 8.321358 7 Cl s
47 7.168324 2 C s 125 7.163773 6 C s
6 -5.029876 1 Cl s 150 -5.048703 7 Cl s
194 -3.558810 9 H s 204 -3.564606 10 H s
80 -2.848004 3 C s 131 2.827753 6 C py
Vector 91 Occ=0.000000D+00 E= 4.389829D-01
MO Center= -2.5D-02, 3.8D-02, 2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -21.913392 3 C s 51 20.675346 2 C s
129 20.747416 6 C s 76 -6.205150 3 C s
47 5.314589 2 C s 125 5.326218 6 C s
166 -3.927093 7 Cl s 22 -3.901968 1 Cl s
6 -3.738175 1 Cl s 150 -3.741452 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.667674D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.448464 2 C s 125 -6.415025 6 C s
6 5.069636 1 Cl s 150 -5.066454 7 Cl s
77 4.989126 3 C px 22 -4.909491 1 Cl s
166 4.903200 7 Cl s 130 -4.338762 6 C px
83 -4.296033 3 C pz 81 -3.566624 3 C px
Vector 93 Occ=0.000000D+00 E= 4.767931D-01
MO Center= -6.3D-01, 8.7D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.211450 3 C s 76 19.774001 3 C s
51 -11.947457 2 C s 129 -10.116363 6 C s
47 -7.641995 2 C s 125 -7.069890 6 C s
108 -6.714813 5 H s 98 -6.541976 4 H s
166 -4.149809 7 Cl s 72 -4.127576 3 C s
Vector 94 Occ=0.000000D+00 E= 4.784225D-01
MO Center= -1.8D-01, 2.5D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -33.189005 6 C s 51 32.603604 2 C s
125 -11.006954 6 C s 47 10.620802 2 C s
22 -9.165592 1 Cl s 166 8.967426 7 Cl s
184 -6.536169 8 H s 214 6.460200 11 H s
52 6.397662 2 C px 82 5.720516 3 C py
Vector 95 Occ=0.000000D+00 E= 5.113112D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.195536 2 C s 129 -12.095705 6 C s
22 11.629483 1 Cl s 166 11.618375 7 Cl s
80 -8.234466 3 C s 131 3.915601 6 C py
54 3.705688 2 C pz 184 3.497532 8 H s
214 3.481277 11 H s 25 2.927168 1 Cl pz
Vector 96 Occ=0.000000D+00 E= 5.217836D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.290589 2 C s 129 -18.262434 6 C s
47 -10.454031 2 C s 125 10.458668 6 C s
81 4.911658 3 C px 77 -4.330795 3 C px
166 4.059711 7 Cl s 22 -4.032230 1 Cl s
130 3.805925 6 C px 52 3.150916 2 C px
Vector 97 Occ=0.000000D+00 E= 5.479688D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.125667 6 C s 51 14.036547 2 C s
22 -7.203744 1 Cl s 166 7.237138 7 Cl s
6 3.062780 1 Cl s 150 -3.013013 7 Cl s
83 2.928792 3 C pz 132 -2.908621 6 C pz
54 -2.666688 2 C pz 81 2.522215 3 C px
Vector 98 Occ=0.000000D+00 E= 5.483167D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.610156 3 C s 80 2.968152 3 C s
125 -2.633372 6 C s 47 -2.582742 2 C s
126 2.427112 6 C px 98 -1.901875 4 H s
108 -1.880617 5 H s 150 -1.785257 7 Cl s
50 -1.689037 2 C pz 6 -1.680172 1 Cl s
Vector 99 Occ=0.000000D+00 E= 5.767033D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.529398 3 C s 51 -17.234672 2 C s
129 -17.263873 6 C s 76 -13.903271 3 C s
47 4.489386 2 C s 125 4.507037 6 C s
130 3.460260 6 C px 82 -3.431504 3 C py
72 3.233747 3 C s 126 -2.528773 6 C px
Vector 100 Occ=0.000000D+00 E= 5.929463D-01
MO Center= -7.6D-02, 1.0D-01, 6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.834492 2 C s 129 -7.827913 6 C s
47 -3.945145 2 C s 125 3.957044 6 C s
79 -2.442740 3 C pz 52 2.403024 2 C px
22 -2.246482 1 Cl s 166 2.250062 7 Cl s
131 1.900837 6 C py 130 1.476970 6 C px
Vector 101 Occ=0.000000D+00 E= 6.222015D-01
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.583008 2 C s 129 -7.576016 6 C s
47 -2.570957 2 C s 125 2.542107 6 C s
48 -2.231118 2 C px 22 -1.773510 1 Cl s
166 1.777354 7 Cl s 52 1.658291 2 C px
81 1.566411 3 C px 127 -1.541988 6 C py
Vector 102 Occ=0.000000D+00 E= 6.398355D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.183480 3 C s 47 -8.904134 2 C s
125 -8.892145 6 C s 51 7.351417 2 C s
129 7.342895 6 C s 80 -7.096273 3 C s
6 3.679489 1 Cl s 150 3.676903 7 Cl s
72 -3.288814 3 C s 22 -2.928552 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.714271D-01
MO Center= 5.5D-02, -7.8D-02, -5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.412170 2 C s 129 -12.393405 6 C s
47 -9.117885 2 C s 125 9.122278 6 C s
6 6.279566 1 Cl s 150 -6.252777 7 Cl s
22 -4.436171 1 Cl s 166 4.422260 7 Cl s
81 2.386322 3 C px 5 -2.260844 1 Cl s
Vector 104 Occ=0.000000D+00 E= 6.991503D-01
MO Center= 8.5D-02, -1.1D-01, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.022588 3 C s 6 -7.125238 1 Cl s
150 -7.147158 7 Cl s 72 -4.266652 3 C s
129 -3.789540 6 C s 51 -3.748112 2 C s
22 3.421738 1 Cl s 166 3.437306 7 Cl s
5 2.758448 1 Cl s 149 2.766586 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.853058D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.856842 2 C s 125 -5.862759 6 C s
6 -4.805680 1 Cl s 150 4.815108 7 Cl s
83 -3.118981 3 C pz 49 2.134759 2 C py
126 2.110402 6 C px 82 2.075775 3 C py
48 1.988911 2 C px 127 1.967030 6 C py
Vector 106 Occ=0.000000D+00 E= 8.070750D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.609772 3 C s 47 -7.164513 2 C s
125 -7.150458 6 C s 80 -3.278568 3 C s
78 -2.625369 3 C py 126 2.152453 6 C px
129 2.035506 6 C s 6 2.006877 1 Cl s
51 2.016199 2 C s 150 1.994733 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.383142D-01
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.892578 3 C s 47 -5.105825 2 C s
125 -4.955740 6 C s 129 3.471438 6 C s
51 3.338998 2 C s 6 2.633574 1 Cl s
80 -2.623031 3 C s 150 2.547947 7 Cl s
78 -2.453728 3 C py 48 -2.366279 2 C px
Vector 108 Occ=0.000000D+00 E= 8.409578D-01
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.422860 6 C s 47 5.258275 2 C s
51 5.060454 2 C s 129 -4.957299 6 C s
150 3.251999 7 Cl s 6 -3.171794 1 Cl s
52 2.279770 2 C px 184 -1.740118 8 H s
214 1.719441 11 H s 132 1.662186 6 C pz
Vector 109 Occ=0.000000D+00 E= 8.833524D-01
MO Center= -3.6D-01, 4.7D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.383354 2 C px 127 3.233365 6 C py
47 2.612060 2 C s 51 2.600545 2 C s
129 -2.565814 6 C s 125 -2.528954 6 C s
77 -2.464215 3 C px 78 -2.197219 3 C py
193 2.170365 9 H s 203 -2.160001 10 H s
Vector 110 Occ=0.000000D+00 E= 8.869965D-01
MO Center= -3.9D-01, 5.6D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.965769 3 C s 125 -3.496340 6 C s
47 -3.420465 2 C s 76 3.092078 3 C s
49 2.087204 2 C py 128 1.883976 6 C pz
72 -1.788734 3 C s 129 -1.687192 6 C s
51 -1.635225 2 C s 22 -1.486351 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.340246D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -3.731176 2 C s 125 -3.739996 6 C s
6 3.684472 1 Cl s 150 3.691028 7 Cl s
80 -2.522146 3 C s 128 -2.365108 6 C pz
50 1.895519 2 C pz 51 1.859664 2 C s
129 1.862452 6 C s 43 1.450411 2 C s
Vector 112 Occ=0.000000D+00 E= 9.617996D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.442278 2 C s 125 -3.436250 6 C s
127 3.327534 6 C py 77 -2.770958 3 C px
6 -2.620642 1 Cl s 150 2.614619 7 Cl s
48 2.417199 2 C px 43 -2.246621 2 C s
50 -2.257023 2 C pz 121 2.241793 6 C s
Vector 113 Occ=0.000000D+00 E= 9.868141D-01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.557248 2 C s 129 -7.575004 6 C s
79 -5.456717 3 C pz 128 4.610308 6 C pz
78 3.636684 3 C py 49 -2.991112 2 C py
50 2.894566 2 C pz 98 -2.461241 4 H s
108 2.454848 5 H s 22 -2.381786 1 Cl s
Vector 114 Occ=0.000000D+00 E= 9.992384D-01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.895744 3 C pz 127 1.442162 6 C py
48 1.215405 2 C px 81 -1.150668 3 C px
77 1.133545 3 C px 183 -1.112599 8 H s
78 -1.097825 3 C py 141 1.101665 6 C dxz
213 1.065619 11 H s 97 1.045786 4 H s
Vector 115 Occ=0.000000D+00 E= 9.997313D-01
MO Center= -4.8D-01, 6.6D-01, 4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.146879 3 C s 51 -5.823405 2 C s
129 -5.811914 6 C s 76 1.859794 3 C s
22 1.770585 1 Cl s 166 1.751358 7 Cl s
184 1.606266 8 H s 214 1.607421 11 H s
78 -1.409202 3 C py 125 -1.189465 6 C s
Vector 116 Occ=0.000000D+00 E= 1.017106D+00
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.449090 2 C s 125 6.439938 6 C s
76 -4.286450 3 C s 6 -3.721162 1 Cl s
150 -3.718387 7 Cl s 127 -2.550211 6 C py
43 -2.176185 2 C s 121 -2.169780 6 C s
129 2.080537 6 C s 51 2.053139 2 C s
Vector 117 Occ=0.000000D+00 E= 1.076904D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.865255 6 C s 47 6.776488 2 C s
76 -5.075066 3 C s 126 -3.374721 6 C px
50 2.811380 2 C pz 80 -2.532391 3 C s
22 1.856083 1 Cl s 166 1.829431 7 Cl s
49 1.817024 2 C py 144 -1.808191 6 C dzz
Vector 118 Occ=0.000000D+00 E= 1.080689D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.973929 2 C s 125 -5.877722 6 C s
77 2.795791 3 C px 51 2.694360 2 C s
129 -2.700129 6 C s 65 2.205474 2 C dyz
126 2.212390 6 C px 48 1.965396 2 C px
131 1.674952 6 C py 184 -1.678941 8 H s
Vector 119 Occ=0.000000D+00 E= 1.098913D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.400419 2 C s 125 -8.418240 6 C s
43 -3.276849 2 C s 121 3.281349 6 C s
48 3.069307 2 C px 126 2.629259 6 C px
52 2.485498 2 C px 64 -2.490077 2 C dyy
131 2.465655 6 C py 51 -2.445400 2 C s
Vector 120 Occ=0.000000D+00 E= 1.117181D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.674754 3 C s 78 -2.976965 3 C py
72 -2.554349 3 C s 80 2.385731 3 C s
77 2.170155 3 C px 95 -2.023905 3 C dzz
79 -1.919554 3 C pz 97 1.823161 4 H s
107 1.825226 5 H s 49 1.750788 2 C py
Vector 121 Occ=0.000000D+00 E= 1.121365D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.440583 1 Cl s 166 3.449514 7 Cl s
72 -3.102997 3 C s 126 -2.900582 6 C px
51 -2.830120 2 C s 129 -2.820762 6 C s
95 -2.411705 3 C dzz 50 2.285211 2 C pz
63 2.289663 2 C dxz 90 -2.047408 3 C dxx
Vector 122 Occ=0.000000D+00 E= 1.144079D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.422608 2 C s 129 -8.405719 6 C s
6 -3.628210 1 Cl s 150 3.633619 7 Cl s
126 -2.946454 6 C px 50 -2.693193 2 C pz
49 -1.862652 2 C py 83 1.849455 3 C pz
130 1.803753 6 C px 52 1.753038 2 C px
Vector 123 Occ=0.000000D+00 E= 1.199557D+00
MO Center= -6.1D-01, 8.3D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.252184 2 C s 129 -4.101681 6 C s
125 -2.861940 6 C s 47 2.647755 2 C s
126 2.334829 6 C px 48 2.292554 2 C px
203 -1.703362 10 H s 79 -1.603395 3 C pz
193 1.600073 9 H s 121 1.295353 6 C s
Vector 124 Occ=0.000000D+00 E= 1.204311D+00
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.549641 3 C s 47 5.692697 2 C s
125 5.577852 6 C s 129 -4.662989 6 C s
51 -4.475362 2 C s 61 -3.746413 2 C dxx
43 -3.532290 2 C s 121 -3.490195 6 C s
139 -3.313385 6 C dxx 94 2.877705 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.215238D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.879924 3 C px 51 3.235145 2 C s
129 -3.226304 6 C s 48 2.062093 2 C px
139 -2.034073 6 C dxx 63 1.964728 2 C dxz
79 1.933904 3 C pz 126 1.852285 6 C px
6 -1.780518 1 Cl s 150 1.779436 7 Cl s
Vector 126 Occ=0.000000D+00 E= 1.267124D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.922760 3 C s 76 3.348900 3 C s
98 -2.447393 4 H s 108 -2.446559 5 H s
126 2.240827 6 C px 125 -2.193644 6 C s
47 -2.177624 2 C s 140 1.970421 6 C dxy
90 1.832156 3 C dxx 194 -1.831094 9 H s
Vector 127 Occ=0.000000D+00 E= 1.278859D+00
MO Center= -2.2D-01, 3.2D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.770693 6 C s 51 5.685377 2 C s
184 -3.044097 8 H s 214 -3.057216 11 H s
166 -2.614523 7 Cl s 22 -2.595151 1 Cl s
183 -2.276148 8 H s 213 -2.287512 11 H s
190 -1.838760 8 H py 128 -1.813519 6 C pz
Vector 128 Occ=0.000000D+00 E= 1.281923D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.662504 2 C s 125 -3.658738 6 C s
98 -2.946056 4 H s 108 2.949658 5 H s
82 2.380819 3 C py 51 2.247133 2 C s
129 -2.193311 6 C s 79 -2.147238 3 C pz
6 -2.101857 1 Cl s 150 2.093002 7 Cl s
Vector 129 Occ=0.000000D+00 E= 1.308460D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.019991 3 C s 129 -13.959485 6 C s
51 -13.184087 2 C s 76 -4.881112 3 C s
72 3.871902 3 C s 121 -3.082220 6 C s
43 -2.883730 2 C s 93 2.657793 3 C dyy
90 2.446133 3 C dxx 95 2.445022 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.311034D+00
MO Center= -3.5D-01, 4.8D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.624160 2 C s 129 -12.797932 6 C s
47 -9.016758 2 C s 125 8.932371 6 C s
52 3.803304 2 C px 49 -3.594486 2 C py
183 -3.377736 8 H s 43 3.308913 2 C s
213 3.297436 11 H s 130 3.260099 6 C px
Vector 131 Occ=0.000000D+00 E= 1.360552D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.016686 2 C s 129 -9.026788 6 C s
47 8.893383 2 C s 125 -8.881254 6 C s
22 -3.381160 1 Cl s 166 3.388492 7 Cl s
97 2.686181 4 H s 107 -2.684987 5 H s
184 -2.318578 8 H s 214 2.318649 11 H s
Vector 132 Occ=0.000000D+00 E= 1.371217D+00
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.283934 3 C s 47 -12.305696 2 C s
125 -12.326053 6 C s 80 8.347270 3 C s
72 -7.460998 3 C s 95 -5.903467 3 C dzz
93 -5.624934 3 C dyy 90 -5.343955 3 C dxx
43 3.553343 2 C s 121 3.561059 6 C s
Vector 133 Occ=0.000000D+00 E= 1.411766D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.628326 3 C s 93 -2.822110 3 C dyy
64 -2.335851 2 C dyy 90 -2.246371 3 C dxx
92 2.244003 3 C dxz 141 2.248300 6 C dxz
72 -2.136795 3 C s 94 -2.115923 3 C dyz
98 -1.822903 4 H s 47 1.794018 2 C s
Vector 134 Occ=0.000000D+00 E= 1.415207D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.471549 2 C s 129 -13.523589 6 C s
166 3.462811 7 Cl s 22 -3.437682 1 Cl s
97 -3.363885 4 H s 107 3.374785 5 H s
214 2.832481 11 H s 184 -2.805186 8 H s
125 -2.544810 6 C s 47 2.503881 2 C s
Vector 135 Occ=0.000000D+00 E= 1.462951D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.219048 3 C s 76 7.663191 3 C s
51 6.397569 2 C s 129 6.355324 6 C s
72 -3.190521 3 C s 95 -3.188155 3 C dzz
64 2.866180 2 C dyy 91 2.845827 3 C dxy
141 -2.747172 6 C dxz 183 -2.712506 8 H s
Vector 136 Occ=0.000000D+00 E= 1.483823D+00
MO Center= -8.0D-02, 1.1D-01, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.306493 2 C s 125 -7.274818 6 C s
61 -4.011069 2 C dxx 6 3.686810 1 Cl s
150 -3.700016 7 Cl s 193 3.275631 9 H s
203 -3.283575 10 H s 43 -3.105747 2 C s
121 3.112443 6 C s 142 2.743622 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.507348D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -10.000290 3 C s 76 9.901051 3 C s
72 -6.186805 3 C s 125 -6.050677 6 C s
47 -6.013783 2 C s 93 -3.969834 3 C dyy
78 -3.677888 3 C py 95 -3.654202 3 C dzz
97 3.529612 4 H s 107 3.532875 5 H s
Vector 138 Occ=0.000000D+00 E= 1.614446D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.126122 1 Cl s 150 12.105861 7 Cl s
22 -7.435795 1 Cl s 166 -7.431313 7 Cl s
51 4.593202 2 C s 129 4.586564 6 C s
37 -3.763492 1 Cl dzz 179 -3.734533 7 Cl dyy
181 -3.713526 7 Cl dzz 32 -3.667464 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.658419D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.624986 1 Cl s 150 -11.654889 7 Cl s
22 -5.580146 1 Cl s 166 5.600971 7 Cl s
51 5.398418 2 C s 129 -5.414748 6 C s
47 -4.911517 2 C s 125 4.921429 6 C s
37 -3.547581 1 Cl dzz 179 3.523650 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.110001D+00
MO Center= 2.4D-01, -3.2D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.213939 3 C s 162 -1.379234 7 Cl pz
17 -1.293769 1 Cl py 159 1.211508 7 Cl pz
14 1.145275 1 Cl py 22 -1.106587 1 Cl s
166 -1.106682 7 Cl s 165 0.890334 7 Cl pz
76 0.866894 3 C s 16 0.843481 1 Cl px
Vector 141 Occ=0.000000D+00 E= 2.118026D+00
MO Center= 2.3D-01, -3.1D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.508510 1 Cl py 14 -1.333299 1 Cl py
47 1.336168 2 C s 125 -1.333737 6 C s
162 -1.171451 7 Cl pz 159 1.041474 7 Cl pz
20 -0.981917 1 Cl py 160 0.959527 7 Cl px
185 0.899557 8 H s 215 -0.893474 11 H s
Vector 142 Occ=0.000000D+00 E= 2.153630D+00
MO Center= 2.1D-01, -3.1D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.408038 3 C s 166 -2.805873 7 Cl s
22 -2.765410 1 Cl s 76 -1.694827 3 C s
54 -1.211856 2 C pz 160 -1.211169 7 Cl px
157 1.051125 7 Cl px 129 1.020988 6 C s
72 0.974479 3 C s 131 -0.977027 6 C py
Vector 143 Occ=0.000000D+00 E= 2.155500D+00
MO Center= 2.6D-01, -3.4D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993133 2 C s 129 -2.960167 6 C s
16 -1.473224 1 Cl px 185 -1.375416 8 H s
215 1.361800 11 H s 13 1.269322 1 Cl px
22 -1.128697 1 Cl s 161 -1.130200 7 Cl py
166 1.036795 7 Cl s 19 0.983328 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.182889D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.053083 3 C s 129 -1.452068 6 C s
51 -1.433925 2 C s 76 -1.388484 3 C s
22 -1.197294 1 Cl s 166 -1.193494 7 Cl s
16 0.868176 1 Cl px 172 0.838707 7 Cl dxz
195 0.838712 9 H s 205 0.838359 10 H s
Vector 145 Occ=0.000000D+00 E= 2.201336D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.776183 2 C s 129 -2.774489 6 C s
82 1.219415 3 C py 83 -1.166726 3 C pz
99 -0.895661 4 H s 109 0.895876 5 H s
98 -0.858377 4 H s 108 0.858164 5 H s
79 -0.844460 3 C pz 27 0.819257 1 Cl dxy
Vector 146 Occ=0.000000D+00 E= 2.233965D+00
MO Center= 2.0D-01, -3.4D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.969370 3 C s 76 2.774969 3 C s
47 -2.704691 2 C s 125 -1.506007 6 C s
18 -1.342554 1 Cl pz 161 -1.210730 7 Cl py
72 -1.176770 3 C s 15 0.982591 1 Cl pz
66 0.961118 2 C dzz 129 -0.961804 6 C s
Vector 147 Occ=0.000000D+00 E= 2.234110D+00
MO Center= 2.7D-01, -3.1D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.106380 6 C s 47 -2.136573 2 C s
121 -1.067363 6 C s 150 -1.003680 7 Cl s
6 0.938117 1 Cl s 80 -0.915853 3 C s
27 0.894867 1 Cl dxy 142 -0.837090 6 C dyy
43 0.825570 2 C s 171 -0.827818 7 Cl dxy
Vector 148 Occ=0.000000D+00 E= 2.246520D+00
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.911805 3 C s 76 7.034950 3 C s
51 -3.686126 2 C s 129 -3.686577 6 C s
47 -3.587648 2 C s 125 -3.583440 6 C s
72 -1.913843 3 C s 27 1.237213 1 Cl dxy
126 1.221602 6 C px 93 -1.041514 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.294655D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.189359 2 C s 129 -2.188733 6 C s
22 -1.497559 1 Cl s 166 1.499514 7 Cl s
18 1.386882 1 Cl pz 131 1.233965 6 C py
15 -1.010827 1 Cl pz 54 -0.892289 2 C pz
52 0.878184 2 C px 83 0.869047 3 C pz
Vector 150 Occ=0.000000D+00 E= 2.320179D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.736008 2 C s 129 -2.740387 6 C s
83 -1.264370 3 C pz 82 1.166205 3 C py
125 1.047155 6 C s 47 -1.038492 2 C s
183 0.952805 8 H s 213 -0.954061 11 H s
99 -0.928888 4 H s 109 0.929523 5 H s
Vector 151 Occ=0.000000D+00 E= 2.339728D+00
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.164654 2 C s 129 -2.166371 6 C s
52 1.604564 2 C px 132 1.248302 6 C pz
184 -0.955083 8 H s 214 0.953733 11 H s
131 0.937755 6 C py 48 0.918022 2 C px
127 0.888416 6 C py 185 -0.889752 8 H s
Vector 152 Occ=0.000000D+00 E= 2.365104D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.112181 3 C s 80 5.096377 3 C s
51 -3.861847 2 C s 129 -3.867087 6 C s
72 -2.250611 3 C s 47 -1.635007 2 C s
78 -1.633946 3 C py 125 -1.635949 6 C s
95 -1.381642 3 C dzz 93 -1.280952 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.412104D+00
MO Center= 7.2D-02, -9.6D-02, -6.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.488695 3 C s 76 -3.501948 3 C s
51 -2.411636 2 C s 129 -2.400006 6 C s
47 2.281319 2 C s 125 2.283691 6 C s
6 -1.223666 1 Cl s 150 -1.224191 7 Cl s
34 -1.092651 1 Cl dxz 131 -1.096223 6 C py
Vector 154 Occ=0.000000D+00 E= 2.523230D+00
MO Center= 4.9D-02, -9.8D-02, -8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.425816 1 Cl s 150 -4.327855 7 Cl s
47 -3.335161 2 C s 125 3.302839 6 C s
51 -2.811785 2 C s 129 2.732228 6 C s
50 1.791384 2 C pz 127 -1.478643 6 C py
185 1.241760 8 H s 215 -1.230403 11 H s
Vector 155 Occ=0.000000D+00 E= 2.539954D+00
MO Center= 1.8D-01, -2.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.582482 7 Cl s 6 4.489161 1 Cl s
129 -3.776354 6 C s 51 -3.716489 2 C s
76 -1.987817 3 C s 22 1.930247 1 Cl s
166 1.934218 7 Cl s 50 1.644609 2 C pz
80 1.389208 3 C s 127 1.263730 6 C py
Vector 156 Occ=0.000000D+00 E= 2.595523D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.152932 3 C s 203 3.014027 10 H s
193 2.990625 9 H s 6 -1.601211 1 Cl s
48 1.581287 2 C px 150 -1.575836 7 Cl s
80 -1.466603 3 C s 72 -1.345429 3 C s
127 -1.283165 6 C py 183 -1.259729 8 H s
Vector 157 Occ=0.000000D+00 E= 2.612999D+00
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.024944 6 C s 47 4.004036 2 C s
213 2.246216 11 H s 150 2.226105 7 Cl s
183 -2.223540 8 H s 6 -2.199073 1 Cl s
78 1.540300 3 C py 79 -1.426338 3 C pz
193 -1.369865 9 H s 203 1.332959 10 H s
Vector 158 Occ=0.000000D+00 E= 2.642703D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.230847 3 C s 51 -6.224984 2 C s
129 -6.231591 6 C s 76 -5.381455 3 C s
47 3.511080 2 C s 125 3.499335 6 C s
97 2.726137 4 H s 107 2.730125 5 H s
183 -2.722870 8 H s 213 -2.714941 11 H s
Vector 159 Occ=0.000000D+00 E= 2.700219D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.533356 2 C s 129 -5.528304 6 C s
193 3.050065 9 H s 203 -3.040106 10 H s
48 2.519005 2 C px 125 -2.264625 6 C s
47 2.245557 2 C s 97 -2.156260 4 H s
107 2.155239 5 H s 43 -1.835465 2 C s
Vector 160 Occ=0.000000D+00 E= 2.765706D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.116004 3 C s 97 1.919712 4 H s
107 1.923191 5 H s 129 1.660617 6 C s
51 1.642405 2 C s 47 -1.586997 2 C s
125 -1.572503 6 C s 193 1.507580 9 H s
203 1.514306 10 H s 183 1.426100 8 H s
Vector 161 Occ=0.000000D+00 E= 2.776236D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.012357 3 C pz 97 1.947917 4 H s
107 -1.954370 5 H s 6 1.385261 1 Cl s
150 -1.386643 7 Cl s 193 1.380628 9 H s
203 -1.384862 10 H s 78 -1.098145 3 C py
51 -1.042850 2 C s 129 1.046553 6 C s
Vector 162 Occ=0.000000D+00 E= 2.817415D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.223282 2 C s 129 -3.213269 6 C s
47 3.114231 2 C s 125 -3.124142 6 C s
48 2.995771 2 C px 193 2.474106 9 H s
203 -2.471735 10 H s 183 -2.391484 8 H s
213 2.393425 11 H s 127 2.296538 6 C py
Vector 163 Occ=0.000000D+00 E= 2.895518D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.238742 3 C s 193 -1.880399 9 H s
203 -1.888635 10 H s 47 1.738019 2 C s
125 1.732990 6 C s 51 -1.222744 2 C s
129 -1.224183 6 C s 98 -0.683430 4 H s
108 -0.682647 5 H s 59 -0.663389 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.063622D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.047540 4 H s 107 -2.047425 5 H s
79 2.010649 3 C pz 193 -1.846568 9 H s
203 1.850889 10 H s 128 -1.458985 6 C pz
48 -1.262846 2 C px 132 1.244847 6 C pz
52 1.171736 2 C px 78 -1.175943 3 C py
Vector 165 Occ=0.000000D+00 E= 3.069841D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.093027 8 H s 213 2.093892 11 H s
76 -1.205832 3 C s 128 1.182741 6 C pz
141 1.087027 6 C dxz 22 -1.006347 1 Cl s
166 -1.008904 7 Cl s 51 0.985575 2 C s
129 0.980528 6 C s 52 0.951351 2 C px
Vector 166 Occ=0.000000D+00 E= 3.140268D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.628380 3 C s 80 3.288331 3 C s
125 -3.182949 6 C s 47 -3.136086 2 C s
51 -2.123349 2 C s 129 -2.109699 6 C s
107 1.306478 5 H s 78 -1.296810 3 C py
97 1.292658 4 H s 126 1.211337 6 C px
Vector 167 Occ=0.000000D+00 E= 3.144462D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.761993 2 C s 50 1.712361 2 C pz
125 -1.691775 6 C s 77 1.428520 3 C px
126 1.334786 6 C px 78 1.018218 3 C py
82 -0.989278 3 C py 81 -0.953911 3 C px
18 0.927323 1 Cl pz 128 0.924003 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.186535D+00
MO Center= -3.3D-01, 3.9D-01, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.734392 6 C py 18 -1.420777 1 Cl pz
213 1.353544 11 H s 129 -1.336869 6 C s
49 -1.309818 2 C py 48 1.298881 2 C px
183 -1.291334 8 H s 77 -1.272496 3 C px
6 -1.238914 1 Cl s 51 1.239690 2 C s
Vector 169 Occ=0.000000D+00 E= 3.190110D+00
MO Center= -1.8D-01, 3.1D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.297540 3 C s 50 -1.703624 2 C pz
51 -1.697069 2 C s 129 -1.619547 6 C s
46 -1.493993 2 C pz 18 -1.303185 1 Cl pz
121 -1.290004 6 C s 43 -1.260159 2 C s
127 -1.255327 6 C py 123 -1.213567 6 C py
Vector 170 Occ=0.000000D+00 E= 3.272116D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.163904 6 C s 47 4.124116 2 C s
43 -2.622477 2 C s 121 2.621793 6 C s
193 2.624810 9 H s 203 -2.604941 10 H s
183 2.333437 8 H s 213 -2.342509 11 H s
61 -2.231114 2 C dxx 126 2.149192 6 C px
Vector 171 Occ=0.000000D+00 E= 3.277749D+00
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.778827 3 C s 80 -3.233117 3 C s
51 2.889800 2 C s 129 2.903677 6 C s
47 -2.611939 2 C s 125 -2.553977 6 C s
78 -1.457953 3 C py 203 1.288258 10 H s
62 -1.272908 2 C dxy 193 1.244253 9 H s
Vector 172 Occ=0.000000D+00 E= 3.305870D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.532987 2 C s 125 -1.515565 6 C s
140 1.133881 6 C dxy 62 -1.115278 2 C dxy
65 1.069843 2 C dyz 143 -1.044725 6 C dyz
137 1.011838 6 C dyz 78 0.954777 3 C py
59 -0.849453 2 C dyz 75 -0.826951 3 C pz
Vector 173 Occ=0.000000D+00 E= 3.312717D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.341117 3 C s 51 -2.913530 2 C s
129 -2.892728 6 C s 76 -1.684222 3 C s
126 -1.442014 6 C px 94 -1.202648 3 C dyz
48 1.137928 2 C px 62 1.055832 2 C dxy
78 1.012906 3 C py 130 0.828584 6 C px
Vector 174 Occ=0.000000D+00 E= 3.331805D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.137659 2 C s 129 -4.148223 6 C s
79 -2.161018 3 C pz 141 -1.494670 6 C dxz
49 -1.407262 2 C py 81 1.349794 3 C px
126 -1.111454 6 C px 144 -1.093187 6 C dzz
193 -1.069115 9 H s 203 1.073818 10 H s
Vector 175 Occ=0.000000D+00 E= 3.382154D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.067595 2 C s 129 -4.078741 6 C s
77 -2.405317 3 C px 193 2.103663 9 H s
203 -2.093505 10 H s 79 -1.997057 3 C pz
81 1.685614 3 C px 128 1.595533 6 C pz
49 -1.533759 2 C py 124 1.482515 6 C pz
Vector 176 Occ=0.000000D+00 E= 3.396545D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.535047 3 C s 183 2.205141 8 H s
213 2.188324 11 H s 72 -1.766621 3 C s
76 1.674154 3 C s 97 1.666396 4 H s
107 1.662127 5 H s 128 1.487098 6 C pz
95 -1.363235 3 C dzz 44 -1.269268 2 C px
Vector 177 Occ=0.000000D+00 E= 3.402982D+00
MO Center= -5.9D-01, 8.2D-01, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.754263 3 C px 183 -2.457085 8 H s
213 2.468057 11 H s 47 2.421472 2 C s
125 -2.432667 6 C s 78 2.084665 3 C py
48 1.533785 2 C px 94 -1.498178 3 C dyz
90 1.380916 3 C dxx 91 -1.380496 3 C dxy
Vector 178 Occ=0.000000D+00 E= 3.428216D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.375619 3 C s 126 2.107940 6 C px
49 -1.769044 2 C py 92 1.713593 3 C dxz
47 -1.661084 2 C s 125 -1.648002 6 C s
65 -1.558527 2 C dyz 51 1.493539 2 C s
129 1.463553 6 C s 45 -1.262012 2 C py
Vector 179 Occ=0.000000D+00 E= 3.488414D+00
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.984325 3 C dxy 80 2.195173 3 C s
85 -1.559721 3 C dxy 47 -1.417206 2 C s
125 -1.419525 6 C s 140 1.368641 6 C dxy
76 1.206417 3 C s 65 -1.124625 2 C dyz
94 -1.112435 3 C dyz 88 0.853886 3 C dyz
Vector 180 Occ=0.000000D+00 E= 3.495403D+00
MO Center= -4.8D-01, 6.6D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.568165 3 C dxz 97 2.330446 4 H s
107 2.314215 5 H s 72 -2.206999 3 C s
93 -1.817352 3 C dyy 76 -1.692100 3 C s
43 -1.467811 2 C s 121 -1.466282 6 C s
193 1.442473 9 H s 203 1.436994 10 H s
Vector 181 Occ=0.000000D+00 E= 3.544010D+00
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.450128 2 C s 129 -3.443296 6 C s
63 -1.607981 2 C dxz 47 -1.559901 2 C s
125 1.553269 6 C s 203 -1.553501 10 H s
193 1.531966 9 H s 140 1.287518 6 C dxy
143 1.249939 6 C dyz 97 -1.235533 4 H s
Vector 182 Occ=0.000000D+00 E= 3.565702D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.549583 4 H s 107 -3.556411 5 H s
51 3.234093 2 C s 129 -3.240981 6 C s
47 -2.495575 2 C s 125 2.493864 6 C s
75 2.384373 3 C pz 92 -2.049772 3 C dxz
93 -1.817101 3 C dyy 74 -1.760657 3 C py
Vector 183 Occ=0.000000D+00 E= 3.593006D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.038591 9 H s 203 3.035216 10 H s
95 -2.412328 3 C dzz 94 2.340063 3 C dyz
61 -2.291694 2 C dxx 72 -2.137499 3 C s
143 -1.950797 6 C dyz 48 1.853816 2 C px
76 1.852859 3 C s 141 -1.712912 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.684340D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.619393 3 C s 51 -4.870730 2 C s
129 -4.864730 6 C s 122 -1.137913 6 C px
98 -1.107639 4 H s 108 -1.104429 5 H s
91 -1.039066 3 C dxy 130 1.025472 6 C px
45 0.963392 2 C py 74 0.912965 3 C py
Vector 185 Occ=0.000000D+00 E= 3.749489D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.055172 2 C s 129 -2.055722 6 C s
47 1.751689 2 C s 125 -1.758605 6 C s
48 1.488971 2 C px 128 1.436667 6 C pz
52 1.242582 2 C px 79 -1.233004 3 C pz
6 -1.107073 1 Cl s 150 1.107618 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.764924D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.401290 3 C s 129 -2.039108 6 C s
51 -2.017488 2 C s 76 1.314560 3 C s
125 -0.757472 6 C s 47 -0.745145 2 C s
63 0.606818 2 C dxz 166 0.597877 7 Cl s
22 0.593679 1 Cl s 57 -0.586865 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.780717D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.083429 2 C s 125 -1.084414 6 C s
141 -0.833747 6 C dxz 62 0.706995 2 C dxy
79 -0.679278 3 C pz 140 -0.655676 6 C dxy
124 -0.592416 6 C pz 6 -0.549464 1 Cl s
150 0.550452 7 Cl s 64 -0.544407 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.825508D+00
MO Center= -6.4D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.327222 3 C s 51 -2.381067 2 C s
129 -2.380555 6 C s 76 -1.503613 3 C s
78 1.138001 3 C py 97 -1.081016 4 H s
107 -1.077519 5 H s 72 0.972760 3 C s
98 -0.961526 4 H s 108 -0.962478 5 H s
Vector 189 Occ=0.000000D+00 E= 3.839681D+00
MO Center= -8.2D-01, 1.1D+00, 7.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.312632 3 C pz 78 -1.037906 3 C py
193 -1.040989 9 H s 203 1.041099 10 H s
79 1.034551 3 C pz 98 1.035142 4 H s
108 -1.027123 5 H s 51 0.897250 2 C s
129 -0.870505 6 C s 61 0.861870 2 C dxx
Vector 190 Occ=0.000000D+00 E= 3.867432D+00
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.544945 3 C s 51 -2.079028 2 C s
129 -2.077567 6 C s 72 0.813573 3 C s
97 -0.793068 4 H s 107 -0.794022 5 H s
6 -0.707163 1 Cl s 150 -0.707560 7 Cl s
82 -0.693513 3 C py 78 0.610781 3 C py
Vector 191 Occ=0.000000D+00 E= 3.928166D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.559948 2 C s 129 -2.562462 6 C s
47 -1.627811 2 C s 125 1.628826 6 C s
6 1.347354 1 Cl s 150 -1.345828 7 Cl s
79 -1.312001 3 C pz 127 -1.183014 6 C py
48 -1.127813 2 C px 49 -0.972424 2 C py
Vector 192 Occ=0.000000D+00 E= 3.941819D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.697284 2 C s 129 -2.676905 6 C s
50 -1.172722 2 C pz 127 0.922944 6 C py
81 0.912142 3 C px 82 0.900705 3 C py
77 -0.777987 3 C px 126 -0.719864 6 C px
130 0.715556 6 C px 98 -0.689820 4 H s
Vector 193 Occ=0.000000D+00 E= 3.946499D+00
MO Center= -3.0D-01, 4.4D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.777150 3 C s 50 -1.355476 2 C pz
72 -1.154780 3 C s 127 -1.003513 6 C py
22 -0.849327 1 Cl s 166 -0.850270 7 Cl s
93 -0.836247 3 C dyy 150 -0.791544 7 Cl s
6 -0.782301 1 Cl s 47 -0.769020 2 C s
Vector 194 Occ=0.000000D+00 E= 4.023725D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.675928 3 C s 47 -2.494564 2 C s
125 -2.486368 6 C s 80 1.267158 3 C s
126 1.234677 6 C px 72 -1.143753 3 C s
78 -1.104021 3 C py 48 -1.019626 2 C px
93 -0.842934 3 C dyy 77 0.802055 3 C px
Vector 195 Occ=0.000000D+00 E= 4.051279D+00
MO Center= -5.4D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.852603 2 C s 129 -3.854403 6 C s
193 -1.351357 9 H s 203 1.356244 10 H s
47 1.331381 2 C s 125 -1.321562 6 C s
22 -1.268252 1 Cl s 166 1.273298 7 Cl s
77 -1.178743 3 C px 122 -1.108837 6 C px
Vector 196 Occ=0.000000D+00 E= 4.091818D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.238505 2 C s 129 -4.240948 6 C s
22 -1.984462 1 Cl s 166 1.988225 7 Cl s
47 1.615099 2 C s 125 -1.616695 6 C s
150 -1.274652 7 Cl s 6 1.266024 1 Cl s
73 -1.095756 3 C px 184 -1.045968 8 H s
Vector 197 Occ=0.000000D+00 E= 4.124492D+00
MO Center= -6.2D-01, 8.5D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.687452 3 C s 80 3.568172 3 C s
78 -1.576513 3 C py 72 -1.513382 3 C s
77 1.153065 3 C px 95 -1.136389 3 C dzz
79 -1.018961 3 C pz 51 -0.920761 2 C s
129 -0.904873 6 C s 61 -0.859783 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.312878D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.737258 1 Cl s 150 5.755354 7 Cl s
51 4.061209 2 C s 129 4.063959 6 C s
22 -3.870658 1 Cl s 166 -3.878027 7 Cl s
5 2.818911 1 Cl s 149 2.827937 7 Cl s
37 -2.183301 1 Cl dzz 179 -2.157344 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.393755D+00
MO Center= -1.1D-01, -2.5D-01, -6.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.760231 1 Cl s 150 -7.247833 7 Cl s
5 5.276453 1 Cl s 149 -3.941014 7 Cl s
32 -3.663877 1 Cl dxx 35 -3.649979 1 Cl dyy
37 -3.550044 1 Cl dzz 4 -3.031445 1 Cl s
22 -2.713691 1 Cl s 176 2.719634 7 Cl dxx
Vector 200 Occ=0.000000D+00 E= 4.394459D+00
MO Center= 3.4D-01, -6.9D-02, 4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 8.163647 7 Cl s 6 4.904922 1 Cl s
149 4.350714 7 Cl s 176 -3.052429 7 Cl dxx
181 -3.002969 7 Cl dzz 179 -2.971798 7 Cl dyy
5 2.586546 1 Cl s 148 -2.519626 7 Cl s
173 -2.169450 7 Cl dyy 175 -2.163081 7 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.647370D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.340056 2 C s 129 -5.365132 6 C s
22 -1.876324 1 Cl s 166 1.881776 7 Cl s
73 1.430933 3 C px 122 1.155467 6 C px
184 -1.011942 8 H s 214 1.016786 11 H s
45 0.991657 2 C py 77 0.971434 3 C px
Vector 202 Occ=0.000000D+00 E= 4.742850D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.750025 3 C s 51 -3.805049 2 C s
129 -3.773176 6 C s 76 -1.864248 3 C s
72 1.496860 3 C s 47 1.402446 2 C s
125 1.407350 6 C s 90 1.202440 3 C dxx
93 1.019277 3 C dyy 45 -0.941934 2 C py
Vector 203 Occ=0.000000D+00 E= 4.850438D+00
MO Center= -3.9D-01, 2.2D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.337145 6 C s 51 1.234518 2 C s
52 1.209443 2 C px 183 0.885063 8 H s
213 -0.842360 11 H s 184 -0.833376 8 H s
132 0.780956 6 C pz 214 0.750825 11 H s
124 -0.726324 6 C pz 131 0.719584 6 C py
Vector 204 Occ=0.000000D+00 E= 4.853793D+00
MO Center= -2.0D-01, 5.8D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.578016 3 C s 76 -1.150443 3 C s
72 1.092982 3 C s 51 -1.003460 2 C s
44 -0.998050 2 C px 203 -0.943277 10 H s
166 -0.912313 7 Cl s 193 -0.910714 9 H s
22 -0.886434 1 Cl s 95 0.858639 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.913591D+00
MO Center= -8.9D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.222163 2 C s 129 -2.232869 6 C s
75 1.199424 3 C pz 82 1.176009 3 C py
83 -1.055012 3 C pz 97 1.049105 4 H s
107 -1.049326 5 H s 98 -1.020685 4 H s
108 1.017559 5 H s 112 0.867887 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.589901D+00
MO Center= -2.7D-01, 3.1D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.433860 2 C s 125 -6.281044 6 C s
43 4.300728 2 C s 121 -4.144681 6 C s
55 -2.297753 2 C dxx 58 -2.304546 2 C dyy
60 -2.307869 2 C dzz 61 -2.244961 2 C dxx
136 2.231087 6 C dyy 138 2.233328 6 C dzz
Vector 207 Occ=0.000000D+00 E= 8.593192D+00
MO Center= -3.2D-01, 5.1D-01, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.218516 6 C s 121 4.107232 6 C s
47 3.966414 2 C s 43 3.939614 2 C s
76 3.734487 3 C s 72 3.389720 3 C s
133 -2.038817 6 C dxx 136 -2.013505 6 C dyy
138 -2.008813 6 C dzz 58 -1.936879 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.677907D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.574173 3 C s 72 5.004056 3 C s
47 -4.185531 2 C s 125 -4.171359 6 C s
87 -2.748998 3 C dyy 89 -2.755825 3 C dzz
84 -2.719014 3 C dxx 95 -2.603425 3 C dzz
93 -2.543894 3 C dyy 90 -2.466972 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415478D+01
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.767469 1 Cl s 150 3.758778 7 Cl s
5 3.409322 1 Cl s 149 3.400478 7 Cl s
3 -2.225558 1 Cl s 147 -2.219982 7 Cl s
26 -1.853735 1 Cl dxx 29 -1.852524 1 Cl dyy
31 -1.860884 1 Cl dzz 170 -1.850982 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417046D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.788737 1 Cl s 150 -3.799129 7 Cl s
5 3.454439 1 Cl s 149 -3.462820 7 Cl s
3 -2.220151 1 Cl s 147 2.225731 7 Cl s
26 -1.863702 1 Cl dxx 29 -1.865676 1 Cl dyy
31 -1.869155 1 Cl dzz 170 1.869856 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580407D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.138077 7 Cl pz 153 2.120903 7 Cl pz
11 2.088450 1 Cl py 8 2.071577 1 Cl py
159 -1.523258 7 Cl pz 14 -1.487002 1 Cl py
10 -1.240372 1 Cl px 7 -1.230450 1 Cl px
13 0.883573 1 Cl px 154 -0.868859 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585942D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.367295 1 Cl py 8 2.349227 1 Cl py
156 -1.889737 7 Cl pz 153 -1.875424 7 Cl pz
14 -1.691043 1 Cl py 154 1.476796 7 Cl px
151 1.465427 7 Cl px 159 1.350746 7 Cl pz
157 -1.054174 7 Cl px 17 0.928887 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598210D+01
MO Center= 2.5D-01, -3.6D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.374355 1 Cl px 7 2.358987 1 Cl px
13 -1.713431 1 Cl px 154 1.641667 7 Cl px
151 1.630874 7 Cl px 155 1.577885 7 Cl py
152 1.567774 7 Cl py 157 -1.183451 7 Cl px
158 -1.139692 7 Cl py 16 0.976384 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.600783D+01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.843897 3 C s 154 -2.114924 7 Cl px
151 -2.101445 7 Cl px 10 2.032567 1 Cl px
7 2.019777 1 Cl px 157 1.525876 7 Cl px
13 -1.468297 1 Cl px 11 1.272732 1 Cl py
8 1.264586 1 Cl py 22 -1.256792 1 Cl s
Vector 215 Occ=0.000000D+00 E= 2.694082D+01
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.465997 1 Cl pz 12 2.459761 1 Cl pz
152 2.040577 7 Cl py 155 2.035308 7 Cl py
15 -1.924554 1 Cl pz 158 -1.594115 7 Cl py
18 1.431816 1 Cl pz 161 1.193482 7 Cl py
153 -1.143739 7 Cl pz 156 -1.140769 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.725602D+01
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.529377 1 Cl pz 12 2.516782 1 Cl pz
47 -2.074228 2 C s 125 2.076790 6 C s
15 -2.004293 1 Cl pz 152 -1.882074 7 Cl py
155 -1.872416 7 Cl py 18 1.545484 1 Cl pz
158 1.495064 7 Cl py 153 1.339267 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477673D+01
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.864074 3 C s 47 4.012472 2 C s
125 4.010225 6 C s 72 3.746042 3 C s
43 3.342285 2 C s 121 3.341662 6 C s
68 -2.845624 3 C s 39 -2.467391 2 C s
117 -2.466534 6 C s 90 -1.869188 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.497086D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.510066 2 C s 125 -7.516661 6 C s
43 3.546186 2 C s 121 -3.548343 6 C s
39 -3.190789 2 C s 117 3.193192 6 C s
61 -2.455675 2 C dxx 142 2.410163 6 C dyy
66 -2.268878 2 C dzz 139 2.219225 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.548769D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.670032 3 C s 47 -5.786072 2 C s
125 -5.778874 6 C s 72 3.650740 3 C s
68 -3.539991 3 C s 95 -2.711949 3 C dzz
93 -2.640940 3 C dyy 90 -2.564749 3 C dxx
87 -2.169005 3 C dyy 89 -2.174297 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211356D+02
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.402035 1 Cl s 146 1.396637 7 Cl s
3 -1.250894 1 Cl s 147 -1.246078 7 Cl s
1 -1.101861 1 Cl s 145 -1.097618 7 Cl s
6 0.849088 1 Cl s 150 0.845995 7 Cl s
5 0.763144 1 Cl s 149 0.760120 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211492D+02
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.396744 1 Cl s 146 -1.402142 7 Cl s
3 -1.246592 1 Cl s 147 1.251410 7 Cl s
1 -1.097640 1 Cl s 145 1.101883 7 Cl s
6 0.849501 1 Cl s 150 -0.852992 7 Cl s
5 0.772490 1 Cl s 149 -0.775389 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019709D+02
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653832 1 Cl s 1 0.411805 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 3.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653832 7 Cl s 145 0.411805 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050120D+01
MO Center= 7.7D-01, 8.1D-01, 6.2D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.559239 6 C s 117 0.450573 6 C s
38 -0.081752 2 C s 39 -0.065874 2 C s
125 0.057740 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050119D+01
MO Center= -1.3D+00, -1.5D-01, -1.9D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.559240 2 C s 39 0.450571 2 C s
116 0.081753 6 C s 117 0.065861 6 C s
47 0.056665 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044510D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455090 3 C s
76 0.064924 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778035D+00
MO Center= 1.2D+00, -6.1D-01, 1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.592098 7 Cl s 147 0.488493 7 Cl s
146 -0.318467 7 Cl s 4 -0.146642 1 Cl s
3 -0.121016 1 Cl s 145 -0.118228 7 Cl s
2 0.078896 1 Cl s 1 0.029290 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778030D+00
MO Center= -7.1D-01, -1.1D-01, -1.7D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.592121 1 Cl s 3 0.488495 1 Cl s
2 -0.318468 1 Cl s 148 0.146735 7 Cl s
147 0.121021 7 Cl s 1 -0.118228 1 Cl s
146 -0.078897 7 Cl s 145 -0.029290 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513458D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.022476 7 Cl py 153 -0.572071 7 Cl pz
151 -0.378028 7 Cl px 155 0.274543 7 Cl py
156 -0.153605 7 Cl pz 154 -0.101504 7 Cl px
158 0.044770 7 Cl py 159 -0.025025 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513453D+00
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.187033 1 Cl pz 7 -0.319452 1 Cl px
12 0.318728 1 Cl pz 10 -0.085776 1 Cl px
8 -0.067343 1 Cl py 15 0.051956 1 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.505537D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.064278 7 Cl pz 152 0.616220 7 Cl py
156 0.285742 7 Cl pz 155 0.165446 7 Cl py
151 0.056195 7 Cl px 159 0.046330 7 Cl pz
158 0.026838 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505535D+00
MO Center= -8.3D-01, -7.6D-02, -1.9D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.004597 1 Cl px 8 -0.672635 1 Cl py
10 0.269718 1 Cl px 9 0.232209 1 Cl pz
11 -0.180595 1 Cl py 12 0.062343 1 Cl pz
13 0.043731 1 Cl px 14 -0.029296 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503932D+00
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.170891 7 Cl px 154 0.314306 7 Cl px
152 0.300860 7 Cl py 153 -0.236006 7 Cl pz
155 0.080760 7 Cl py 156 -0.063353 7 Cl pz
157 0.050117 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503928D+00
MO Center= -8.4D-01, -7.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.029429 1 Cl py 7 0.636206 1 Cl px
11 0.276333 1 Cl py 9 0.229613 1 Cl pz
10 0.170778 1 Cl px 12 0.061635 1 Cl pz
14 0.044075 1 Cl py 13 0.027212 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126627D+00
MO Center= -3.0D-02, 5.0D-02, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.365276 7 Cl s 5 0.362793 1 Cl s
43 0.205421 2 C s 121 0.206415 6 C s
148 -0.200241 7 Cl s 4 -0.198877 1 Cl s
72 0.163722 3 C s 150 0.114681 7 Cl s
6 0.113877 1 Cl s 147 -0.109011 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.098249D+00
MO Center= 1.1D-01, -1.6D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.451916 1 Cl s 149 -0.449979 7 Cl s
4 -0.247071 1 Cl s 148 0.246014 7 Cl s
43 0.170733 2 C s 121 -0.169533 6 C s
6 0.147343 1 Cl s 150 -0.146736 7 Cl s
3 -0.134630 1 Cl s 147 0.134049 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.952765D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.343729 1 Cl s 149 0.343361 7 Cl s
72 -0.325460 3 C s 4 -0.186329 1 Cl s
148 -0.186127 7 Cl s 43 -0.149810 2 C s
121 -0.149754 6 C s 6 0.128625 1 Cl s
150 0.128481 7 Cl s 68 0.118336 3 C s
Vector 17 Occ=1.000000D+00 E=-9.022472D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.312851 2 C s 121 -0.312853 6 C s
5 -0.256296 1 Cl s 149 0.256516 7 Cl s
4 0.139585 1 Cl s 148 -0.139699 7 Cl s
6 -0.118167 1 Cl s 150 0.118253 7 Cl s
39 -0.102682 2 C s 117 0.102686 6 C s
Vector 18 Occ=1.000000D+00 E=-8.180622D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260681 3 C s 43 -0.216871 2 C s
121 -0.216802 6 C s 5 0.174429 1 Cl s
149 0.174571 7 Cl s 76 0.133365 3 C s
6 0.097758 1 Cl s 122 -0.098128 6 C px
150 0.097840 7 Cl s 4 -0.094910 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.165438D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182954 2 C px 80 -0.171324 3 C s
193 -0.143941 9 H s 203 -0.144126 10 H s
40 0.125672 2 C px 123 -0.113857 6 C py
74 -0.110441 3 C py 124 -0.108292 6 C pz
48 0.107438 2 C px 16 0.103842 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.082035D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.167838 3 C pz 18 -0.139904 1 Cl pz
51 0.135069 2 C s 124 0.135551 6 C pz
129 -0.134910 6 C s 45 -0.130172 2 C py
160 -0.123349 7 Cl px 71 0.115356 3 C pz
97 -0.115433 4 H s 107 0.115459 5 H s
Vector 21 Occ=1.000000D+00 E=-6.652064D-01
MO Center= -1.5D-01, 2.0D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.198106 1 Cl pz 161 -0.162145 7 Cl py
162 0.159875 7 Cl pz 73 0.154561 3 C px
123 0.142598 6 C py 45 -0.131461 2 C py
46 -0.131982 2 C pz 122 -0.131315 6 C px
9 -0.125483 1 Cl pz 150 0.116842 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.484125D-01
MO Center= 6.8D-02, -9.4D-02, -6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.248298 1 Cl pz 161 0.245007 7 Cl py
9 -0.156913 1 Cl pz 152 -0.154150 7 Cl py
124 0.150906 6 C pz 46 -0.145178 2 C pz
45 0.120329 2 C py 160 -0.120466 7 Cl px
6 -0.117201 1 Cl s 150 -0.116521 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.240283D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.200502 2 C px 48 0.159472 2 C px
122 0.155335 6 C px 16 0.150322 1 Cl px
193 -0.134638 9 H s 203 0.134542 10 H s
40 0.132446 2 C px 73 -0.132442 3 C px
160 0.131420 7 Cl px 123 0.107162 6 C py
Vector 24 Occ=1.000000D+00 E=-6.035180D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.205052 7 Cl pz 17 0.178187 1 Cl py
18 -0.151036 1 Cl pz 74 -0.144375 3 C py
153 -0.126359 7 Cl pz 97 -0.121468 4 H s
107 -0.121382 5 H s 80 -0.120327 3 C s
45 0.113928 2 C py 78 -0.113527 3 C py
Vector 25 Occ=1.000000D+00 E=-5.784226D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.190091 3 C pz 18 0.183835 1 Cl pz
161 -0.183783 7 Cl py 97 -0.172292 4 H s
107 0.172382 5 H s 51 -0.155115 2 C s
129 0.155226 6 C s 79 0.144794 3 C pz
74 -0.137289 3 C py 71 0.130901 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.387312D-01
MO Center= 1.5D-01, -2.1D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.388771 3 C s 160 0.382041 7 Cl px
17 -0.298205 1 Cl py 16 -0.232736 1 Cl px
163 0.230409 7 Cl px 151 -0.228006 7 Cl px
8 0.178082 1 Cl py 20 -0.177217 1 Cl py
157 0.170766 7 Cl px 19 -0.145789 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.268986D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.359884 7 Cl px 17 0.299074 1 Cl py
16 0.233555 1 Cl px 163 0.222565 7 Cl px
151 -0.215067 7 Cl px 20 0.182919 1 Cl py
8 -0.178057 1 Cl py 157 0.161924 7 Cl px
19 0.146190 1 Cl px 7 -0.139497 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.032125D-01
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.344926 7 Cl pz 16 0.284684 1 Cl px
17 -0.262352 1 Cl py 165 0.219235 7 Cl pz
153 -0.207105 7 Cl pz 19 0.183742 1 Cl px
161 0.180602 7 Cl py 7 -0.170215 1 Cl px
20 -0.159126 1 Cl py 8 0.156318 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.529099D-01
MO Center= 1.4D-01, -1.9D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.346606 3 C s 162 0.323600 7 Cl pz
16 -0.300266 1 Cl px 17 0.216585 1 Cl py
165 0.207349 7 Cl pz 19 -0.195050 1 Cl px
153 -0.191473 7 Cl pz 161 0.190120 7 Cl py
7 0.178881 1 Cl px 159 0.142321 7 Cl pz
Vector 30 Occ=0.000000D+00 E=-1.732989D-01
MO Center= -1.4D-02, -2.8D-02, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.913484 2 C s 129 1.878660 6 C s
80 -1.545095 3 C s 22 -1.194794 1 Cl s
166 -1.165067 7 Cl s 47 0.755452 2 C s
125 0.743319 6 C s 131 -0.489576 6 C py
54 -0.486111 2 C pz 21 -0.408816 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.674072D-01
MO Center= 4.4D-02, -1.1D-02, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.252037 6 C s 51 1.187925 2 C s
166 1.056237 7 Cl s 22 -1.016607 1 Cl s
54 -0.486513 2 C pz 125 -0.438266 6 C s
47 0.413140 2 C s 131 0.401671 6 C py
25 -0.379807 1 Cl pz 21 -0.369098 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.437677D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.946109 3 C s 76 0.769235 3 C s
185 -0.720021 8 H s 215 -0.719805 11 H s
195 -0.529965 9 H s 205 -0.529508 10 H s
53 -0.456106 2 C py 99 -0.435063 4 H s
109 -0.434026 5 H s 166 0.423911 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.176928D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.113213 5 H s 99 1.063528 4 H s
129 -0.902432 6 C s 215 0.868194 11 H s
185 -0.776636 8 H s 51 0.768601 2 C s
83 0.719340 3 C pz 195 -0.663562 9 H s
205 0.617046 10 H s 82 -0.460324 3 C py
Vector 34 Occ=0.000000D+00 E=-1.171614D-01
MO Center= -3.5D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.490342 3 C s 51 -1.947063 2 C s
129 -1.884438 6 C s 185 1.276532 8 H s
215 1.216195 11 H s 76 0.798407 3 C s
99 -0.720886 4 H s 205 -0.649602 10 H s
109 -0.640123 5 H s 52 -0.601759 2 C px
Vector 35 Occ=0.000000D+00 E=-1.049121D-01
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.521257 9 H s 205 -1.520601 10 H s
131 1.415589 6 C py 99 1.184242 4 H s
109 -1.185944 5 H s 82 -1.066506 3 C py
52 1.019092 2 C px 81 -1.015185 3 C px
54 -0.974553 2 C pz 166 0.758342 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.752531D-02
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.945109 9 H s 205 1.947633 10 H s
80 1.688653 3 C s 99 -1.451344 4 H s
109 -1.450777 5 H s 52 1.011207 2 C px
131 -0.920747 6 C py 185 -0.886491 8 H s
215 -0.886850 11 H s 82 0.757709 3 C py
Vector 37 Occ=0.000000D+00 E=-7.862779D-02
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.941891 3 C s 51 -11.062946 2 C s
129 -11.069749 6 C s 130 2.922934 6 C px
82 -2.880315 3 C py 53 -2.318456 2 C py
52 -2.197842 2 C px 76 2.145665 3 C s
81 2.101894 3 C px 83 -1.849457 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.341143D-02
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.332360 8 H s 215 -2.331104 11 H s
99 1.362018 4 H s 109 -1.362178 5 H s
195 -1.272469 9 H s 205 1.272698 10 H s
54 -1.153418 2 C pz 132 -1.026950 6 C pz
22 -0.763628 1 Cl s 166 0.757680 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.154869D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.757347 2 C s 129 -4.740105 6 C s
130 2.805015 6 C px 53 2.365106 2 C py
83 1.977945 3 C pz 52 1.797930 2 C px
99 1.744237 4 H s 109 -1.742422 5 H s
81 1.137990 3 C px 22 -1.129631 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.088807D-02
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.037930 3 C s 22 -2.406295 1 Cl s
166 -2.411908 7 Cl s 82 -1.702202 3 C py
54 -1.497807 2 C pz 131 -1.259880 6 C py
81 1.245286 3 C px 25 -1.117432 1 Cl pz
83 -1.094153 3 C pz 51 1.084037 2 C s
Vector 41 Occ=0.000000D+00 E=-4.018872D-02
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.640038 2 C s 129 -4.651578 6 C s
22 -2.573979 1 Cl s 166 2.558311 7 Cl s
52 2.194943 2 C px 81 -2.198086 3 C px
131 2.204040 6 C py 99 -2.173215 4 H s
109 2.171841 5 H s 83 -2.036722 3 C pz
Vector 42 Occ=0.000000D+00 E=-3.508123D-02
MO Center= 5.6D-01, -7.7D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.832674 7 Cl s 22 1.812583 1 Cl s
80 -1.706313 3 C s 25 1.525418 1 Cl pz
167 -1.289428 7 Cl px 195 -1.197945 9 H s
52 -1.191903 2 C px 205 -1.197389 10 H s
131 0.921848 6 C py 168 0.872707 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.678089D-02
MO Center= -7.6D-02, 1.0D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.276998 3 C s 51 -10.402520 2 C s
129 -10.375229 6 C s 130 3.825807 6 C px
82 -3.108416 3 C py 54 -2.297555 2 C pz
52 -2.284825 2 C px 53 -2.254049 2 C py
81 2.262492 3 C px 83 -2.000701 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.613611D-02
MO Center= 3.7D-01, -5.1D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.825619 2 C s 129 -9.831589 6 C s
81 4.757247 3 C px 53 3.496232 2 C py
130 3.141500 6 C px 83 2.510480 3 C pz
82 1.856906 3 C py 132 -1.672373 6 C pz
185 1.543920 8 H s 215 -1.541522 11 H s
Vector 45 Occ=0.000000D+00 E=-1.478902D-02
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.521653 3 C s 22 1.935726 1 Cl s
166 1.942259 7 Cl s 76 -1.829596 3 C s
129 -1.616813 6 C s 51 -1.600268 2 C s
131 1.530740 6 C py 99 -1.297483 4 H s
109 -1.294617 5 H s 54 1.129227 2 C pz
Vector 46 Occ=0.000000D+00 E=-1.019559D-02
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.186421 2 C s 129 -3.137965 6 C s
131 2.171558 6 C py 52 1.708776 2 C px
22 -1.684082 1 Cl s 166 1.683478 7 Cl s
54 -1.405990 2 C pz 53 1.375405 2 C py
83 1.289939 3 C pz 130 1.121252 6 C px
Vector 47 Occ=0.000000D+00 E=-7.755629D-03
MO Center= 9.2D-02, -1.4D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.161301 2 C s 129 -2.629306 6 C s
53 2.179182 2 C py 132 -2.127525 6 C pz
166 1.801239 7 Cl s 22 -1.742655 1 Cl s
109 1.696183 5 H s 80 -1.462178 3 C s
99 -1.392104 4 H s 24 -1.376785 1 Cl py
Vector 48 Occ=0.000000D+00 E=-7.575622D-03
MO Center= -5.4D-02, 8.4D-02, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.408396 3 C s 129 -8.417994 6 C s
51 -7.813749 2 C s 205 1.943314 10 H s
195 1.918001 9 H s 99 -1.759346 4 H s
82 -1.617165 3 C py 109 -1.463337 5 H s
81 1.363365 3 C px 184 1.163021 8 H s
Vector 49 Occ=0.000000D+00 E= 7.171862D-03
MO Center= -2.6D-01, 3.7D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.248336 6 C s 51 15.107394 2 C s
83 4.016048 3 C pz 81 3.928632 3 C px
22 -3.757097 1 Cl s 166 3.767760 7 Cl s
215 2.959661 11 H s 185 -2.926241 8 H s
99 2.515131 4 H s 109 -2.519642 5 H s
Vector 50 Occ=0.000000D+00 E= 7.483711D-03
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.863769 2 C s 129 9.713523 6 C s
80 -5.795229 3 C s 82 3.487108 3 C py
81 -2.522997 3 C px 83 2.262016 3 C pz
195 -2.118561 9 H s 205 -2.091134 10 H s
132 -2.078760 6 C pz 53 -1.586715 2 C py
Vector 51 Occ=0.000000D+00 E= 1.425924D-02
MO Center= -7.0D-01, 1.0D+00, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.153106 6 C s 51 17.992890 2 C s
52 8.824050 2 C px 205 -7.901326 10 H s
195 7.850477 9 H s 131 6.652732 6 C py
22 -6.247888 1 Cl s 166 6.228097 7 Cl s
130 5.045793 6 C px 215 4.599550 11 H s
Vector 52 Occ=0.000000D+00 E= 1.533280D-02
MO Center= -4.4D-01, 5.6D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.113188 3 C s 51 -6.333545 2 C s
129 -5.852845 6 C s 185 4.506564 8 H s
215 4.383419 11 H s 109 -3.202511 5 H s
99 -3.155692 4 H s 132 3.088398 6 C pz
52 -2.768734 2 C px 54 -2.412608 2 C pz
Vector 53 Occ=0.000000D+00 E= 2.443710D-02
MO Center= -1.1D+00, 1.5D+00, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.954148 2 C s 129 -12.985174 6 C s
81 6.484793 3 C px 99 -5.340284 4 H s
109 5.341334 5 H s 82 4.738612 3 C py
53 3.625465 2 C py 195 -3.370626 9 H s
205 3.379212 10 H s 185 3.052101 8 H s
Vector 54 Occ=0.000000D+00 E= 2.756735D-02
MO Center= 3.3D-01, -4.6D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.449740 2 C s 129 5.379010 6 C s
80 5.245405 3 C s 185 -4.321674 8 H s
215 -4.323383 11 H s 76 3.165338 3 C s
130 2.814403 6 C px 168 -2.217237 7 Cl py
47 -2.103164 2 C s 125 -2.100731 6 C s
Vector 55 Occ=0.000000D+00 E= 3.708897D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.460255 3 C pz 99 6.286694 4 H s
109 -6.283338 5 H s 132 -6.285633 6 C pz
185 6.237653 8 H s 215 -6.250608 11 H s
53 4.837755 2 C py 82 -4.060752 3 C py
81 3.642532 3 C px 52 -3.463433 2 C px
Vector 56 Occ=0.000000D+00 E= 4.158771D-02
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.752880 6 C px 185 3.704916 8 H s
215 -3.706161 11 H s 53 3.263402 2 C py
81 3.266497 3 C px 22 3.240747 1 Cl s
166 -3.244054 7 Cl s 83 2.917218 3 C pz
99 2.407572 4 H s 109 -2.407538 5 H s
Vector 57 Occ=0.000000D+00 E= 4.528616D-02
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.678420 3 C s 51 -16.227686 2 C s
129 -16.208763 6 C s 195 5.934762 9 H s
205 5.942338 10 H s 53 -4.589570 2 C py
99 -4.457472 4 H s 109 -4.452352 5 H s
22 4.047334 1 Cl s 166 4.032363 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.198771D-02
MO Center= 9.8D-02, -1.4D-01, -8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.906661 1 Cl s 166 -9.912381 7 Cl s
54 8.261260 2 C pz 82 6.467345 3 C py
131 -6.273690 6 C py 81 5.471807 3 C px
132 4.053550 6 C pz 83 -3.834871 3 C pz
185 -3.777024 8 H s 215 3.777718 11 H s
Vector 59 Occ=0.000000D+00 E= 8.098458D-02
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 39.631068 3 C s 129 -12.317770 6 C s
51 -12.202470 2 C s 22 -11.539133 1 Cl s
166 -11.536610 7 Cl s 54 -7.754203 2 C pz
130 7.462473 6 C px 82 -7.167267 3 C py
81 5.272518 3 C px 131 -5.027716 6 C py
Vector 60 Occ=0.000000D+00 E= 8.355860D-02
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.658411 3 C s 51 -26.546345 2 C s
129 -26.624550 6 C s 22 10.094646 1 Cl s
166 10.111627 7 Cl s 130 7.338597 6 C px
52 -6.964652 2 C px 82 -5.475410 3 C py
53 -4.845307 2 C py 131 4.382470 6 C py
Vector 61 Occ=0.000000D+00 E= 9.353054D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.133489 2 C s 129 -29.121752 6 C s
81 12.539708 3 C px 130 9.316625 6 C px
53 7.654688 2 C py 82 7.432415 3 C py
166 5.561708 7 Cl s 22 -5.490482 1 Cl s
52 4.709033 2 C px 54 3.085867 2 C pz
Vector 62 Occ=0.000000D+00 E= 1.026952D-01
MO Center= 3.2D-02, -4.2D-02, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.513579 6 C s 51 13.041452 2 C s
52 9.351968 2 C px 130 5.770695 6 C px
131 5.642402 6 C py 195 5.630909 9 H s
205 -5.601220 10 H s 132 5.274640 6 C pz
215 4.560402 11 H s 185 -4.498007 8 H s
Vector 63 Occ=0.000000D+00 E= 1.056521D-01
MO Center= -7.5D-02, 1.1D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.445202 2 C s 129 35.277340 6 C s
80 -31.473872 3 C s 22 -12.880271 1 Cl s
166 -12.929307 7 Cl s 76 -7.323125 3 C s
185 -4.138198 8 H s 215 -4.090531 11 H s
184 -3.680375 8 H s 214 -3.653441 11 H s
Vector 64 Occ=0.000000D+00 E= 1.499779D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.496996 2 C s 129 -54.427066 6 C s
22 -19.110455 1 Cl s 166 19.139424 7 Cl s
81 9.498607 3 C px 52 8.161310 2 C px
131 8.059626 6 C py 130 6.106842 6 C px
53 5.240402 2 C py 25 -4.648687 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.647618D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.983036 3 C s 22 -10.925532 1 Cl s
166 -10.875142 7 Cl s 129 -8.397707 6 C s
51 -8.239916 2 C s 82 -5.418270 3 C py
98 -5.078368 4 H s 54 -5.052553 2 C pz
108 -5.070041 5 H s 47 -4.299478 2 C s
Vector 66 Occ=0.000000D+00 E= 1.983810D-01
MO Center= -8.6D-02, 1.2D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.333242 3 C s 80 -4.895491 3 C s
51 4.829761 2 C s 129 4.810228 6 C s
72 -3.044641 3 C s 82 2.629173 3 C py
81 -1.916775 3 C px 98 -1.723575 4 H s
108 -1.723187 5 H s 83 1.692252 3 C pz
Vector 67 Occ=0.000000D+00 E= 2.095803D-01
MO Center= 2.9D-02, -3.9D-02, -2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.658294 3 C s 166 -2.227046 7 Cl s
22 -2.212755 1 Cl s 125 -1.883278 6 C s
47 -1.858227 2 C s 54 -1.551132 2 C pz
82 -1.486717 3 C py 51 -1.233874 2 C s
129 -1.188739 6 C s 81 1.083742 3 C px
Vector 68 Occ=0.000000D+00 E= 2.265825D-01
MO Center= -2.2D-02, 3.2D-02, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.645653 2 C s 125 -5.617236 6 C s
6 -2.535701 1 Cl s 150 2.546315 7 Cl s
52 -2.390888 2 C px 131 -1.877705 6 C py
43 -1.857323 2 C s 81 1.857183 3 C px
121 1.848991 6 C s 166 -1.440382 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.364105D-01
MO Center= -8.8D-02, 1.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.362918 2 C s 129 14.405218 6 C s
22 -10.282570 1 Cl s 166 -10.296509 7 Cl s
80 7.222288 3 C s 131 -4.301114 6 C py
184 -3.960953 8 H s 214 -3.968370 11 H s
52 3.579073 2 C px 25 -3.396881 1 Cl pz
Vector 70 Occ=0.000000D+00 E= 2.389466D-01
MO Center= -4.8D-01, -5.2D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.674795 2 C s 52 -5.490791 2 C px
195 -4.893031 9 H s 83 -4.765607 3 C pz
82 4.192728 3 C py 80 -4.015148 3 C s
109 3.863557 5 H s 99 -3.082907 4 H s
194 -3.082030 9 H s 125 2.878725 6 C s
Vector 71 Occ=0.000000D+00 E= 2.389653D-01
MO Center= 2.9D-01, 3.3D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.541017 6 C s 51 8.068831 2 C s
80 -7.052288 3 C s 205 -4.987290 10 H s
47 4.539693 2 C s 131 4.373233 6 C py
125 4.069082 6 C s 204 -3.908004 10 H s
76 -3.516685 3 C s 132 3.189376 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.422356D-01
MO Center= 8.5D-02, -1.3D-01, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.011935 6 C s 51 6.898771 2 C s
52 4.529948 2 C px 132 3.357232 6 C pz
83 -3.287481 3 C pz 130 3.286410 6 C px
82 3.196771 3 C py 195 2.383924 9 H s
99 -2.331654 4 H s 205 -2.339688 10 H s
Vector 73 Occ=0.000000D+00 E= 2.595517D-01
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.351035 2 C s 129 -6.320424 6 C s
132 5.285143 6 C pz 185 -4.555646 8 H s
215 4.554977 11 H s 52 4.318416 2 C px
83 -4.338400 3 C pz 125 -3.699954 6 C s
47 3.673755 2 C s 53 -3.594547 2 C py
Vector 74 Occ=0.000000D+00 E= 2.715867D-01
MO Center= 5.3D-02, -7.4D-02, -4.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.617314 3 C s 51 -13.567610 2 C s
129 -13.583411 6 C s 76 -8.507901 3 C s
47 6.821015 2 C s 125 6.813174 6 C s
130 3.423024 6 C px 82 -2.517137 3 C py
52 -2.321974 2 C px 53 -2.295514 2 C py
Vector 75 Occ=0.000000D+00 E= 2.826584D-01
MO Center= 5.9D-02, -8.1D-02, -5.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.646054 2 C s 129 -8.638687 6 C s
83 -5.904910 3 C pz 99 -4.903578 4 H s
109 4.905911 5 H s 82 4.318785 3 C py
52 3.775420 2 C px 185 -3.422510 8 H s
215 3.419645 11 H s 132 3.210835 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.864514D-01
MO Center= -9.5D-02, 1.3D-01, 8.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.845842 3 C s 129 -4.766916 6 C s
51 -4.681038 2 C s 76 -3.653377 3 C s
82 -2.217025 3 C py 6 -1.688227 1 Cl s
150 -1.683378 7 Cl s 81 1.632875 3 C px
72 1.512353 3 C s 83 -1.448148 3 C pz
Vector 77 Occ=0.000000D+00 E= 3.013995D-01
MO Center= 4.9D-02, -6.8D-02, -4.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.233842 2 C s 129 -19.244813 6 C s
81 5.012601 3 C px 22 -4.127923 1 Cl s
166 4.138521 7 Cl s 82 3.506743 3 C py
130 3.484759 6 C px 52 3.361868 2 C px
184 -2.286237 8 H s 214 2.288826 11 H s
Vector 78 Occ=0.000000D+00 E= 3.110142D-01
MO Center= 6.3D-02, -8.6D-02, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.366482 3 C s 51 -10.079333 2 C s
129 -10.076298 6 C s 47 -4.624660 2 C s
125 -4.633074 6 C s 76 -2.820878 3 C s
130 2.549289 6 C px 22 2.119145 1 Cl s
166 2.126147 7 Cl s 53 -1.867818 2 C py
Vector 79 Occ=0.000000D+00 E= 3.202914D-01
MO Center= -1.1D-01, 1.5D-01, 9.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.580594 2 C s 129 -3.581747 6 C s
52 3.473841 2 C px 195 2.736416 9 H s
205 -2.745546 10 H s 131 2.319406 6 C py
185 -2.177543 8 H s 215 2.179782 11 H s
132 1.979689 6 C pz 130 1.744119 6 C px
Vector 80 Occ=0.000000D+00 E= 3.368455D-01
MO Center= -9.7D-03, 1.4D-02, 1.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.139341 3 C s 22 -8.028792 1 Cl s
166 -8.051948 7 Cl s 131 -4.728989 6 C py
52 4.597460 2 C px 195 3.458822 9 H s
205 3.455840 10 H s 184 -2.429437 8 H s
214 -2.426018 11 H s 132 -2.051888 6 C pz
Vector 81 Occ=0.000000D+00 E= 3.412831D-01
MO Center= 2.8D-01, -3.8D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.905688 2 C s 129 -3.920180 6 C s
22 -2.322528 1 Cl s 166 2.329021 7 Cl s
195 -1.669410 9 H s 205 1.668671 10 H s
50 -1.572848 2 C pz 52 -1.558352 2 C px
82 1.541316 3 C py 164 1.467661 7 Cl py
Vector 82 Occ=0.000000D+00 E= 3.471429D-01
MO Center= -1.6D-01, 2.3D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -15.186435 3 C s 51 14.453239 2 C s
129 14.423453 6 C s 166 -6.678706 7 Cl s
22 -6.610047 1 Cl s 52 3.328303 2 C px
130 -2.690910 6 C px 47 -2.484831 2 C s
125 -2.387153 6 C s 131 -2.325940 6 C py
Vector 83 Occ=0.000000D+00 E= 3.475453D-01
MO Center= -1.7D-01, 2.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.416358 2 C s 125 -6.448411 6 C s
22 -5.303283 1 Cl s 166 5.197950 7 Cl s
81 -4.020796 3 C px 82 -4.024394 3 C py
131 3.271105 6 C py 54 -2.742736 2 C pz
99 2.502423 4 H s 109 -2.484716 5 H s
Vector 84 Occ=0.000000D+00 E= 3.855794D-01
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.637811 3 C s 51 -6.453374 2 C s
129 -6.485094 6 C s 22 -4.154224 1 Cl s
166 -4.147052 7 Cl s 76 3.081419 3 C s
195 2.664801 9 H s 205 2.677784 10 H s
54 -2.426345 2 C pz 82 -2.435619 3 C py
Vector 85 Occ=0.000000D+00 E= 3.920223D-01
MO Center= -5.7D-01, 8.0D-01, 5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.786966 2 C s 125 -6.809758 6 C s
51 4.297660 2 C s 129 -4.222214 6 C s
194 -4.231323 9 H s 204 4.240610 10 H s
132 -2.614366 6 C pz 6 -2.396723 1 Cl s
150 2.371309 7 Cl s 52 -2.341477 2 C px
Vector 86 Occ=0.000000D+00 E= 3.966938D-01
MO Center= 4.2D-02, -5.3D-02, -3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.597649 3 C s 51 -10.357764 2 C s
129 -10.388581 6 C s 47 -7.037983 2 C s
125 -7.056312 6 C s 130 3.937605 6 C px
76 3.378338 3 C s 53 -3.252170 2 C py
185 -2.959003 8 H s 215 -2.964895 11 H s
Vector 87 Occ=0.000000D+00 E= 4.065833D-01
MO Center= -9.4D-01, 1.2D+00, 8.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.834484 3 C s 47 3.395032 2 C s
125 3.074358 6 C s 78 2.616781 3 C py
109 2.512723 5 H s 99 2.465216 4 H s
77 -1.902896 3 C px 72 -1.757023 3 C s
79 1.746730 3 C pz 82 -1.621401 3 C py
Vector 88 Occ=0.000000D+00 E= 4.068713D-01
MO Center= -1.5D-01, 2.4D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.059377 1 Cl s 166 -5.025267 7 Cl s
125 4.427890 6 C s 47 -4.198407 2 C s
131 -4.216042 6 C py 52 -3.079932 2 C px
54 2.889756 2 C pz 214 -2.613275 11 H s
184 2.522860 8 H s 6 -2.501971 1 Cl s
Vector 89 Occ=0.000000D+00 E= 4.240096D-01
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.359739 2 C s 129 -6.372058 6 C s
6 -3.897191 1 Cl s 150 3.883294 7 Cl s
52 3.829800 2 C px 98 3.474360 4 H s
108 -3.486191 5 H s 131 3.322796 6 C py
82 -3.276431 3 C py 83 2.875531 3 C pz
Vector 90 Occ=0.000000D+00 E= 4.311440D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.366554 1 Cl s 166 8.394280 7 Cl s
47 6.936891 2 C s 125 6.931772 6 C s
6 -5.143635 1 Cl s 150 -5.159161 7 Cl s
194 -3.384490 9 H s 204 -3.388213 10 H s
131 2.804639 6 C py 54 2.438122 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.467611D-01
MO Center= -1.7D-02, 2.7D-02, 1.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -22.519695 3 C s 51 21.099619 2 C s
129 21.167028 6 C s 76 -5.018422 3 C s
47 4.988191 2 C s 125 5.000380 6 C s
166 -3.964108 7 Cl s 6 -3.925952 1 Cl s
22 -3.940088 1 Cl s 150 -3.929776 7 Cl s
Vector 92 Occ=0.000000D+00 E= 4.694674D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.004565 2 C s 125 -6.964687 6 C s
22 -5.395143 1 Cl s 166 5.392871 7 Cl s
77 5.048342 3 C px 6 4.875998 1 Cl s
150 -4.873433 7 Cl s 83 -4.331540 3 C pz
130 -4.071928 6 C px 126 3.455886 6 C px
Vector 93 Occ=0.000000D+00 E= 4.795142D-01
MO Center= -6.3D-01, 8.7D-01, 5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 36.313506 3 C s 76 19.564674 3 C s
51 -12.619640 2 C s 129 -11.337474 6 C s
47 -7.653279 2 C s 125 -7.268442 6 C s
108 -6.690255 5 H s 98 -6.583265 4 H s
72 -4.065306 3 C s 166 -3.855940 7 Cl s
Vector 94 Occ=0.000000D+00 E= 4.815279D-01
MO Center= -1.5D-01, 2.0D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -32.965176 6 C s 51 32.523444 2 C s
125 -10.830566 6 C s 47 10.556140 2 C s
22 -8.854081 1 Cl s 166 8.724478 7 Cl s
184 -6.569342 8 H s 214 6.522010 11 H s
52 6.475509 2 C px 82 5.607261 3 C py
Vector 95 Occ=0.000000D+00 E= 5.151441D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.596821 1 Cl s 166 11.591378 7 Cl s
51 -11.243385 2 C s 129 -11.157183 6 C s
80 -9.889181 3 C s 131 3.952160 6 C py
54 3.805597 2 C pz 184 3.449413 8 H s
214 3.435561 11 H s 6 -2.985264 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.249973D-01
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.763611 2 C s 129 -17.740419 6 C s
47 -10.291410 2 C s 125 10.296883 6 C s
81 4.770250 3 C px 77 -4.321041 3 C px
166 3.808781 7 Cl s 22 -3.780908 1 Cl s
130 3.783133 6 C px 52 3.180217 2 C px
Vector 97 Occ=0.000000D+00 E= 5.529205D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.583948 3 C s 125 -2.560678 6 C s
47 -2.518913 2 C s 126 2.470999 6 C px
129 1.850185 6 C s 98 -1.777006 4 H s
108 -1.784856 5 H s 50 -1.733563 2 C pz
6 -1.684834 1 Cl s 72 -1.638396 3 C s
Vector 98 Occ=0.000000D+00 E= 5.533293D-01
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.959108 2 C s 129 -14.971169 6 C s
22 -7.378103 1 Cl s 166 7.371475 7 Cl s
150 -3.189476 7 Cl s 6 3.143509 1 Cl s
83 2.996086 3 C pz 132 -2.809261 6 C pz
81 2.769800 3 C px 54 -2.590045 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.847300D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.080424 3 C s 51 -16.831690 2 C s
129 -16.850822 6 C s 76 -14.024478 3 C s
47 4.862427 2 C s 125 4.871254 6 C s
72 3.281981 3 C s 82 -3.271110 3 C py
130 3.253510 6 C px 126 -2.449454 6 C px
Vector 100 Occ=0.000000D+00 E= 5.992095D-01
MO Center= -5.0D-02, 6.8D-02, 4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.564101 2 C s 129 -7.564429 6 C s
47 -3.954209 2 C s 125 3.967287 6 C s
52 2.457247 2 C px 79 -2.276362 3 C pz
22 -2.071142 1 Cl s 166 2.076208 7 Cl s
131 1.875786 6 C py 130 1.484743 6 C px
Vector 101 Occ=0.000000D+00 E= 6.277028D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.697888 2 C s 129 -7.701924 6 C s
47 -2.725378 2 C s 125 2.704967 6 C s
48 -2.213827 2 C px 22 -1.844240 1 Cl s
166 1.851187 7 Cl s 52 1.646123 2 C px
81 1.600760 3 C px 127 -1.515994 6 C py
Vector 102 Occ=0.000000D+00 E= 6.441441D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.573201 3 C s 47 -8.664296 2 C s
125 -8.648782 6 C s 51 6.949789 2 C s
129 6.933821 6 C s 80 -6.042019 3 C s
6 3.722376 1 Cl s 150 3.719545 7 Cl s
72 -3.123550 3 C s 22 -3.003545 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.766905D-01
MO Center= 5.1D-02, -7.2D-02, -4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.228519 2 C s 129 -12.214064 6 C s
47 -8.883738 2 C s 125 8.888708 6 C s
6 6.226726 1 Cl s 150 -6.202562 7 Cl s
22 -4.376509 1 Cl s 166 4.364980 7 Cl s
81 2.344645 3 C px 5 -2.249383 1 Cl s
Vector 104 Occ=0.000000D+00 E= 7.061780D-01
MO Center= 8.0D-02, -1.1D-01, -6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.484815 3 C s 6 -7.031620 1 Cl s
150 -7.051350 7 Cl s 72 -4.368318 3 C s
129 -3.822254 6 C s 51 -3.785087 2 C s
22 3.306839 1 Cl s 166 3.321053 7 Cl s
47 -2.811438 2 C s 125 -2.798868 6 C s
Vector 105 Occ=0.000000D+00 E= 7.877491D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.799898 2 C s 125 -5.808463 6 C s
6 -4.829190 1 Cl s 150 4.839559 7 Cl s
83 -3.123939 3 C pz 49 2.132686 2 C py
126 2.099158 6 C px 82 2.083208 3 C py
48 1.969654 2 C px 127 1.954951 6 C py
Vector 106 Occ=0.000000D+00 E= 8.097797D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.609644 3 C s 47 -7.183292 2 C s
125 -7.164986 6 C s 80 -3.254895 3 C s
78 -2.634374 3 C py 126 2.162871 6 C px
129 2.092365 6 C s 6 2.078303 1 Cl s
51 2.070718 2 C s 150 2.062953 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.403999D-01
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.840026 3 C s 47 -5.033226 2 C s
125 -4.903010 6 C s 129 3.421001 6 C s
51 3.310842 2 C s 6 2.635025 1 Cl s
80 -2.601041 3 C s 150 2.560444 7 Cl s
78 -2.433290 3 C py 48 -2.332963 2 C px
Vector 108 Occ=0.000000D+00 E= 8.431765D-01
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.488498 6 C s 47 5.343504 2 C s
51 4.979220 2 C s 129 -4.889385 6 C s
150 3.333068 7 Cl s 6 -3.262225 1 Cl s
52 2.255768 2 C px 184 -1.727012 8 H s
214 1.708878 11 H s 132 1.677911 6 C pz
Vector 109 Occ=0.000000D+00 E= 8.859740D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.331794 2 C px 127 3.206146 6 C py
47 2.601533 2 C s 125 -2.514889 6 C s
51 2.436827 2 C s 77 -2.445555 3 C px
129 -2.402757 6 C s 78 -2.226268 3 C py
193 2.153335 9 H s 203 -2.142410 10 H s
Vector 110 Occ=0.000000D+00 E= 8.893668D-01
MO Center= -3.9D-01, 5.6D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.876556 3 C s 125 -3.502523 6 C s
47 -3.424961 2 C s 76 2.959705 3 C s
49 2.075438 2 C py 128 1.836471 6 C pz
72 -1.750383 3 C s 129 -1.578278 6 C s
22 -1.528631 1 Cl s 51 -1.528925 2 C s
Vector 111 Occ=0.000000D+00 E= 9.378879D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.748687 1 Cl s 47 -3.748098 2 C s
125 -3.756865 6 C s 150 3.755685 7 Cl s
80 -2.696204 3 C s 128 -2.408787 6 C pz
50 1.922743 2 C pz 51 1.891152 2 C s
129 1.893992 6 C s 43 1.467868 2 C s
Vector 112 Occ=0.000000D+00 E= 9.644617D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.386176 2 C s 125 -3.379895 6 C s
127 3.313269 6 C py 77 -2.813409 3 C px
6 -2.546721 1 Cl s 150 2.539513 7 Cl s
48 2.399784 2 C px 43 -2.247035 2 C s
50 -2.255447 2 C pz 121 2.241977 6 C s
Vector 113 Occ=0.000000D+00 E= 9.903143D-01
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.588962 2 C s 129 -7.610623 6 C s
79 -5.631359 3 C pz 128 4.594829 6 C pz
78 3.664005 3 C py 49 -2.988362 2 C py
50 2.905382 2 C pz 98 -2.500061 4 H s
108 2.493363 5 H s 22 -2.330762 1 Cl s
Vector 114 Occ=0.000000D+00 E= 1.001741D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.498926 3 C pz 127 1.442791 6 C py
48 1.316478 2 C px 183 -1.263624 8 H s
213 1.186947 11 H s 77 1.079607 3 C px
141 1.080523 6 C dxz 62 -1.026551 2 C dxy
144 -1.025860 6 C dzz 142 -1.001068 6 C dyy
Vector 115 Occ=0.000000D+00 E= 1.002102D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.134713 3 C s 51 -5.788576 2 C s
129 -5.741022 6 C s 22 1.795084 1 Cl s
166 1.756170 7 Cl s 76 1.735201 3 C s
184 1.582563 8 H s 214 1.579004 11 H s
78 -1.381051 3 C py 213 -1.180230 11 H s
Vector 116 Occ=0.000000D+00 E= 1.020356D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.462275 2 C s 125 6.452415 6 C s
76 -4.371399 3 C s 6 -3.658373 1 Cl s
150 -3.655940 7 Cl s 127 -2.563685 6 C py
43 -2.160702 2 C s 121 -2.154204 6 C s
129 2.145255 6 C s 51 2.117453 2 C s
Vector 117 Occ=0.000000D+00 E= 1.078592D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.865424 6 C s 47 6.804191 2 C s
76 -5.150768 3 C s 126 -3.395211 6 C px
50 2.827215 2 C pz 80 -2.568296 3 C s
22 1.893290 1 Cl s 166 1.873152 7 Cl s
49 1.827611 2 C py 144 -1.795556 6 C dzz
Vector 118 Occ=0.000000D+00 E= 1.084034D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.786930 2 C s 125 -5.720723 6 C s
77 2.809644 3 C px 51 2.776371 2 C s
129 -2.782414 6 C s 65 2.191708 2 C dyz
126 2.191867 6 C px 48 1.957552 2 C px
184 -1.622574 8 H s 214 1.617953 11 H s
Vector 119 Occ=0.000000D+00 E= 1.102233D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.607764 2 C s 125 -8.625584 6 C s
43 -3.319298 2 C s 121 3.323492 6 C s
48 3.140822 2 C px 126 2.710961 6 C px
52 2.498724 2 C px 64 -2.502440 2 C dyy
131 2.491069 6 C py 51 -2.467221 2 C s
Vector 120 Occ=0.000000D+00 E= 1.119522D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.655178 3 C s 78 -3.028862 3 C py
72 -2.403413 3 C s 80 2.405962 3 C s
77 2.207568 3 C px 79 -1.952910 3 C pz
95 -1.907636 3 C dzz 97 1.771314 4 H s
107 1.772994 5 H s 49 1.655624 2 C py
Vector 121 Occ=0.000000D+00 E= 1.123403D+00
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.462904 1 Cl s 166 3.471127 7 Cl s
72 -3.236281 3 C s 126 -2.953616 6 C px
51 -2.783231 2 C s 129 -2.769367 6 C s
95 -2.522797 3 C dzz 50 2.284365 2 C pz
63 2.206970 2 C dxz 90 -2.105226 3 C dxx
Vector 122 Occ=0.000000D+00 E= 1.145884D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.406598 2 C s 129 -8.391269 6 C s
6 -3.673042 1 Cl s 150 3.678831 7 Cl s
126 -2.939789 6 C px 50 -2.697237 2 C pz
49 -1.859415 2 C py 83 1.853237 3 C pz
130 1.804708 6 C px 52 1.768093 2 C px
Vector 123 Occ=0.000000D+00 E= 1.201235D+00
MO Center= -6.1D-01, 8.2D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.191856 2 C s 129 -4.021799 6 C s
125 -2.876610 6 C s 47 2.640277 2 C s
126 2.340342 6 C px 48 2.286202 2 C px
203 -1.710881 10 H s 79 -1.606755 3 C pz
193 1.598561 9 H s 121 1.310656 6 C s
Vector 124 Occ=0.000000D+00 E= 1.205549D+00
MO Center= -2.7D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.485315 3 C s 47 5.726734 2 C s
125 5.600667 6 C s 129 -4.733730 6 C s
51 -4.533658 2 C s 61 -3.733124 2 C dxx
43 -3.532131 2 C s 121 -3.484337 6 C s
139 -3.305732 6 C dxx 94 2.858886 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.216830D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.857211 3 C px 51 3.165662 2 C s
129 -3.157630 6 C s 48 2.039904 2 C px
139 -2.014686 6 C dxx 63 1.962059 2 C dxz
79 1.913292 3 C pz 126 1.823219 6 C px
6 -1.794695 1 Cl s 150 1.793621 7 Cl s
Vector 126 Occ=0.000000D+00 E= 1.269661D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.148295 3 C s 76 3.157854 3 C s
98 -2.462340 4 H s 108 -2.462413 5 H s
126 2.200497 6 C px 125 -2.142328 6 C s
47 -2.129093 2 C s 140 1.961241 6 C dxy
72 1.869643 3 C s 90 1.864688 3 C dxx
Vector 127 Occ=0.000000D+00 E= 1.282954D+00
MO Center= -2.2D-01, 3.2D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.682544 6 C s 51 5.525231 2 C s
184 -3.032022 8 H s 214 -3.044465 11 H s
22 -2.542083 1 Cl s 166 -2.548615 7 Cl s
183 -2.271179 8 H s 213 -2.272046 11 H s
190 -1.833248 8 H py 128 -1.823226 6 C pz
Vector 128 Occ=0.000000D+00 E= 1.283351D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.649270 2 C s 125 -3.658577 6 C s
98 -2.951985 4 H s 108 2.940771 5 H s
82 2.391474 3 C py 51 2.359749 2 C s
79 -2.155442 3 C pz 6 -2.139169 1 Cl s
129 -2.098627 6 C s 121 2.067984 6 C s
Vector 129 Occ=0.000000D+00 E= 1.310213D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.866823 3 C s 129 -13.747761 6 C s
51 -13.339228 2 C s 76 -5.105215 3 C s
72 3.937319 3 C s 121 -3.073026 6 C s
43 -2.963450 2 C s 93 2.706558 3 C dyy
90 2.487402 3 C dxx 95 2.484244 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.314795D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.313309 2 C s 129 -12.865291 6 C s
47 -9.034130 2 C s 125 8.983187 6 C s
52 3.781769 2 C px 49 -3.562866 2 C py
183 -3.362634 8 H s 144 -3.306482 6 C dzz
213 3.315248 11 H s 43 3.267650 2 C s
Vector 131 Occ=0.000000D+00 E= 1.362979D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.824280 2 C s 51 8.815589 2 C s
125 -8.810009 6 C s 129 -8.823962 6 C s
22 -3.324684 1 Cl s 166 3.332133 7 Cl s
97 2.740672 4 H s 107 -2.739763 5 H s
184 -2.274283 8 H s 214 2.274401 11 H s
Vector 132 Occ=0.000000D+00 E= 1.372174D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.409634 3 C s 47 -12.251828 2 C s
125 -12.273295 6 C s 80 8.581907 3 C s
72 -7.432713 3 C s 95 -5.882362 3 C dzz
93 -5.617785 3 C dyy 90 -5.337609 3 C dxx
43 3.525796 2 C s 121 3.533318 6 C s
Vector 133 Occ=0.000000D+00 E= 1.413050D+00
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.333123 3 C s 93 -2.760132 3 C dyy
64 -2.382801 2 C dyy 141 2.272452 6 C dxz
92 2.258652 3 C dxz 90 -2.176340 3 C dxx
94 -2.105755 3 C dyz 72 -2.048739 3 C s
47 1.930072 2 C s 125 1.875398 6 C s
Vector 134 Occ=0.000000D+00 E= 1.417402D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.677679 2 C s 129 -13.726088 6 C s
166 3.570270 7 Cl s 22 -3.549268 1 Cl s
97 -3.321188 4 H s 107 3.330222 5 H s
214 2.895357 11 H s 184 -2.872368 8 H s
125 -2.703731 6 C s 47 2.667556 2 C s
Vector 135 Occ=0.000000D+00 E= 1.464387D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.345069 3 C s 76 7.726437 3 C s
51 6.441130 2 C s 129 6.398796 6 C s
72 -3.233032 3 C s 95 -3.201866 3 C dzz
91 2.866850 3 C dxy 64 2.845683 2 C dyy
141 -2.723267 6 C dxz 183 -2.710667 8 H s
Vector 136 Occ=0.000000D+00 E= 1.486000D+00
MO Center= -8.1D-02, 1.1D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.285352 2 C s 125 -7.252564 6 C s
61 -4.037141 2 C dxx 6 3.587169 1 Cl s
150 -3.600647 7 Cl s 193 3.315289 9 H s
203 -3.322803 10 H s 43 -3.134586 2 C s
121 3.140618 6 C s 142 2.763102 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.509396D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.965607 3 C s 80 -9.831953 3 C s
72 -6.196695 3 C s 125 -6.066770 6 C s
47 -6.028957 2 C s 93 -3.982456 3 C dyy
78 -3.682372 3 C py 95 -3.658138 3 C dzz
97 3.531332 4 H s 107 3.534522 5 H s
Vector 138 Occ=0.000000D+00 E= 1.620506D+00
MO Center= 2.1D-01, -2.8D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.110311 1 Cl s 150 12.089582 7 Cl s
22 -7.410206 1 Cl s 166 -7.405508 7 Cl s
51 4.571485 2 C s 129 4.564917 6 C s
37 -3.768117 1 Cl dzz 179 -3.736469 7 Cl dyy
181 -3.708461 7 Cl dzz 32 -3.664480 1 Cl dxx
Vector 139 Occ=0.000000D+00 E= 1.664014D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.619769 1 Cl s 150 -11.649985 7 Cl s
22 -5.599305 1 Cl s 166 5.620391 7 Cl s
51 5.419553 2 C s 129 -5.435815 6 C s
47 -4.845488 2 C s 125 4.855673 6 C s
37 -3.558081 1 Cl dzz 179 3.531249 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.128661D+00
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.414937 1 Cl py 162 1.295776 7 Cl pz
14 -1.251933 1 Cl py 80 -1.156199 3 C s
159 -1.139833 7 Cl pz 76 -1.083088 3 C s
20 -0.831463 1 Cl py 165 -0.814314 7 Cl pz
91 -0.788107 3 C dxy 160 -0.713918 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.130220D+00
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.533394 1 Cl py 47 1.367346 2 C s
125 -1.372321 6 C s 14 -1.354501 1 Cl py
185 1.162674 8 H s 215 -1.167264 11 H s
160 1.144983 7 Cl px 162 -1.035057 7 Cl pz
20 -0.994905 1 Cl py 157 -0.999586 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.161734D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.847780 3 C s 22 -2.989482 1 Cl s
166 -2.997137 7 Cl s 76 -1.684521 3 C s
54 -1.287331 2 C pz 160 -1.184716 7 Cl px
131 -1.089762 6 C py 16 1.023958 1 Cl px
157 1.024574 7 Cl px 82 -1.004273 3 C py
Vector 143 Occ=0.000000D+00 E= 2.169401D+00
MO Center= 2.5D-01, -3.4D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.676186 2 C s 129 -2.676173 6 C s
16 -1.527268 1 Cl px 13 1.318364 1 Cl px
161 -1.181943 7 Cl py 185 -1.113594 8 H s
215 1.113270 11 H s 22 -1.092292 1 Cl s
166 1.085977 7 Cl s 158 1.019629 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.195030D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.151589 3 C s 129 -1.594736 6 C s
51 -1.580102 2 C s 22 -1.054456 1 Cl s
166 -1.051965 7 Cl s 76 -0.975988 3 C s
16 0.873287 1 Cl px 172 0.847199 7 Cl dxz
195 0.840106 9 H s 205 0.839681 10 H s
Vector 145 Occ=0.000000D+00 E= 2.213470D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.799240 2 C s 129 -2.797731 6 C s
82 1.250991 3 C py 83 -1.234388 3 C pz
47 -0.940348 2 C s 125 0.939118 6 C s
99 -0.912192 4 H s 109 0.912323 5 H s
98 -0.870259 4 H s 108 0.869734 5 H s
Vector 146 Occ=0.000000D+00 E= 2.238747D+00
MO Center= 2.4D-01, -3.2D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.071612 3 C s 76 3.811855 3 C s
47 -2.619339 2 C s 125 -2.613319 6 C s
72 -1.470688 3 C s 161 -1.318838 7 Cl py
18 -1.306501 1 Cl pz 51 -1.307587 2 C s
129 -1.297838 6 C s 93 -1.028560 3 C dyy
Vector 147 Occ=0.000000D+00 E= 2.246789D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.661763 6 C s 47 2.648229 2 C s
6 -1.019100 1 Cl s 150 1.020365 7 Cl s
43 -0.961183 2 C s 121 0.964355 6 C s
171 0.869779 7 Cl dxy 27 -0.854532 1 Cl dxy
172 0.854561 7 Cl dxz 61 -0.797441 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.260573D+00
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.093772 3 C s 76 6.446593 3 C s
51 -3.517666 2 C s 129 -3.519358 6 C s
47 -3.243618 2 C s 125 -3.238134 6 C s
72 -1.680426 3 C s 27 1.248225 1 Cl dxy
126 1.178067 6 C px 33 -0.940342 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.301830D+00
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.128427 2 C s 129 -2.125578 6 C s
22 -1.467869 1 Cl s 166 1.469388 7 Cl s
18 1.396965 1 Cl pz 131 1.184324 6 C py
15 -1.014776 1 Cl pz 54 -0.894902 2 C pz
83 0.880566 3 C pz 174 0.833315 7 Cl dyz
Vector 150 Occ=0.000000D+00 E= 2.322890D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.551567 2 C s 129 -2.557414 6 C s
83 -1.180770 3 C pz 82 1.121505 3 C py
47 -1.092141 2 C s 125 1.097409 6 C s
183 0.916459 8 H s 213 -0.917433 11 H s
99 -0.905081 4 H s 109 0.905470 5 H s
Vector 151 Occ=0.000000D+00 E= 2.351983D+00
MO Center= 2.2D-01, -3.0D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.431058 2 C s 129 -2.424707 6 C s
52 1.676998 2 C px 132 1.294452 6 C pz
131 0.991484 6 C py 184 -0.975178 8 H s
214 0.972897 11 H s 185 -0.943311 8 H s
215 0.941537 11 H s 48 0.886149 2 C px
Vector 152 Occ=0.000000D+00 E= 2.372879D+00
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.699938 3 C s 76 4.790430 3 C s
51 -4.153700 2 C s 129 -4.161062 6 C s
72 -2.215374 3 C s 78 -1.605480 3 C py
47 -1.407157 2 C s 125 -1.408440 6 C s
95 -1.365901 3 C dzz 97 1.266377 4 H s
Vector 153 Occ=0.000000D+00 E= 2.420240D+00
MO Center= 8.9D-02, -1.2D-01, -7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.967470 3 C s 76 -3.933129 3 C s
47 2.393428 2 C s 125 2.396453 6 C s
51 -2.032884 2 C s 129 -2.022983 6 C s
6 -1.153851 1 Cl s 150 -1.154441 7 Cl s
34 -1.123647 1 Cl dxz 28 1.098522 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.527511D+00
MO Center= 5.0D-02, -9.7D-02, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.463322 1 Cl s 150 -4.369122 7 Cl s
47 -3.319364 2 C s 125 3.288997 6 C s
51 -2.862174 2 C s 129 2.790156 6 C s
50 1.781053 2 C pz 127 -1.471947 6 C py
185 1.239860 8 H s 215 -1.229371 11 H s
Vector 155 Occ=0.000000D+00 E= 2.545384D+00
MO Center= 1.7D-01, -2.1D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.640690 7 Cl s 6 4.550883 1 Cl s
129 -3.577513 6 C s 51 -3.519550 2 C s
76 -2.020394 3 C s 22 1.882068 1 Cl s
166 1.886297 7 Cl s 50 1.651708 2 C pz
127 1.260363 6 C py 35 -1.248815 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.601468D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.391629 3 C s 203 3.042610 10 H s
193 3.015764 9 H s 80 -1.816946 3 C s
6 -1.559810 1 Cl s 48 1.550365 2 C px
150 -1.530393 7 Cl s 72 -1.317749 3 C s
127 -1.260630 6 C py 183 -1.139403 8 H s
Vector 157 Occ=0.000000D+00 E= 2.617418D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.977340 2 C s 125 -3.991464 6 C s
150 2.219521 7 Cl s 6 -2.192535 1 Cl s
213 2.202860 11 H s 183 -2.182080 8 H s
78 1.559511 3 C py 79 -1.454833 3 C pz
97 -1.315523 4 H s 107 1.319724 5 H s
Vector 158 Occ=0.000000D+00 E= 2.647709D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.190264 3 C s 51 -6.250386 2 C s
129 -6.256934 6 C s 76 -5.196652 3 C s
47 3.449962 2 C s 125 3.442704 6 C s
183 -2.748881 8 H s 97 2.729732 4 H s
107 2.731548 5 H s 213 -2.743028 11 H s
Vector 159 Occ=0.000000D+00 E= 2.704414D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.517663 2 C s 129 -5.513373 6 C s
193 3.042581 9 H s 203 -3.032125 10 H s
48 2.491153 2 C px 125 -2.180209 6 C s
47 2.161933 2 C s 97 -2.165306 4 H s
107 2.164129 5 H s 43 -1.820379 2 C s
Vector 160 Occ=0.000000D+00 E= 2.768629D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.020958 3 C s 97 1.871084 4 H s
107 1.877301 5 H s 129 1.753722 6 C s
51 1.736409 2 C s 47 -1.612982 2 C s
125 -1.599194 6 C s 203 1.506065 10 H s
193 1.497539 9 H s 183 1.461015 8 H s
Vector 161 Occ=0.000000D+00 E= 2.779494D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 2.020759 3 C pz 97 1.950190 4 H s
107 -1.954589 5 H s 6 1.432575 1 Cl s
150 -1.433986 7 Cl s 193 1.410282 9 H s
203 -1.412351 10 H s 78 -1.105201 3 C py
129 1.020637 6 C s 51 -1.014955 2 C s
Vector 162 Occ=0.000000D+00 E= 2.822615D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.264889 2 C s 129 -3.253749 6 C s
47 3.144444 2 C s 125 -3.154833 6 C s
48 3.001003 2 C px 193 2.468021 9 H s
203 -2.465752 10 H s 183 -2.386221 8 H s
213 2.388712 11 H s 127 2.296195 6 C py
Vector 163 Occ=0.000000D+00 E= 2.899286D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.281614 3 C s 193 -1.893471 9 H s
203 -1.900831 10 H s 47 1.769347 2 C s
125 1.765454 6 C s 51 -1.296555 2 C s
129 -1.296898 6 C s 98 -0.686325 4 H s
108 -0.685699 5 H s 59 -0.663099 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.069209D+00
MO Center= -3.9D-01, 5.4D-01, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.042377 4 H s 107 -2.040239 5 H s
79 2.005610 3 C pz 193 -1.870918 9 H s
203 1.874428 10 H s 128 -1.497205 6 C pz
48 -1.303443 2 C px 132 1.240849 6 C pz
78 -1.187572 3 C py 52 1.156830 2 C px
Vector 165 Occ=0.000000D+00 E= 3.074784D+00
MO Center= -3.2D-01, 4.4D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.103033 8 H s 213 2.107099 11 H s
128 1.197915 6 C pz 76 -1.176482 3 C s
141 1.091029 6 C dxz 22 -1.010436 1 Cl s
166 -1.012979 7 Cl s 51 0.967642 2 C s
129 0.965455 6 C s 52 0.956275 2 C px
Vector 166 Occ=0.000000D+00 E= 3.143091D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.571286 3 C s 80 3.286664 3 C s
125 -3.184193 6 C s 47 -3.140091 2 C s
51 -2.105146 2 C s 129 -2.092327 6 C s
107 1.316872 5 H s 97 1.305301 4 H s
78 -1.284429 3 C py 126 1.186590 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147100D+00
MO Center= -3.9D-01, 5.4D-01, 3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.774313 2 C s 50 1.702309 2 C pz
125 -1.708338 6 C s 77 1.442501 3 C px
126 1.342278 6 C px 78 0.997835 3 C py
82 -0.976836 3 C py 81 -0.959266 3 C px
18 0.926872 1 Cl pz 46 0.915302 2 C pz
Vector 168 Occ=0.000000D+00 E= 3.190027D+00
MO Center= -3.3D-01, 3.9D-01, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.730364 6 C py 18 -1.426228 1 Cl pz
129 -1.334176 6 C s 213 1.331222 11 H s
49 -1.298124 2 C py 48 1.289057 2 C px
77 -1.273191 3 C px 183 -1.263715 8 H s
6 -1.253485 1 Cl s 50 -1.231087 2 C pz
Vector 169 Occ=0.000000D+00 E= 3.193175D+00
MO Center= -1.8D-01, 3.2D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.436574 3 C s 50 -1.707092 2 C pz
51 -1.705971 2 C s 129 -1.620056 6 C s
46 -1.483562 2 C pz 18 -1.288552 1 Cl pz
121 -1.283204 6 C s 127 -1.258076 6 C py
43 -1.249542 2 C s 126 1.242575 6 C px
Vector 170 Occ=0.000000D+00 E= 3.273569D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.219786 6 C s 47 4.193936 2 C s
43 -2.628919 2 C s 121 2.628242 6 C s
193 2.604357 9 H s 203 -2.591599 10 H s
183 2.304928 8 H s 213 -2.311192 11 H s
61 -2.228879 2 C dxx 126 2.136122 6 C px
Vector 171 Occ=0.000000D+00 E= 3.282310D+00
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.799276 3 C s 80 -3.314318 3 C s
129 2.978898 6 C s 51 2.964011 2 C s
47 -2.623926 2 C s 125 -2.586695 6 C s
78 -1.476482 3 C py 62 -1.281217 2 C dxy
203 1.258764 10 H s 193 1.228618 9 H s
Vector 172 Occ=0.000000D+00 E= 3.310204D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.274702 2 C s 125 -1.256134 6 C s
62 -1.206935 2 C dxy 143 -1.123743 6 C dyz
140 1.083895 6 C dxy 137 1.016339 6 C dyz
65 0.988687 2 C dyz 78 0.926756 3 C py
75 -0.843821 3 C pz 59 -0.827986 2 C dyz
Vector 173 Occ=0.000000D+00 E= 3.315013D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.229978 3 C s 51 -2.817768 2 C s
129 -2.794088 6 C s 76 -1.577551 3 C s
126 -1.405430 6 C px 94 -1.204187 3 C dyz
48 1.135912 2 C px 62 1.029283 2 C dxy
78 0.980555 3 C py 141 -0.825369 6 C dxz
Vector 174 Occ=0.000000D+00 E= 3.334018D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.142018 2 C s 129 -4.153500 6 C s
79 -2.116416 3 C pz 141 -1.486378 6 C dxz
49 -1.399764 2 C py 81 1.347685 3 C px
126 -1.113182 6 C px 144 -1.105781 6 C dzz
47 -1.098829 2 C s 125 1.084864 6 C s
Vector 175 Occ=0.000000D+00 E= 3.384157D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.032303 2 C s 129 -4.043789 6 C s
77 -2.577959 3 C px 193 2.054614 9 H s
203 -2.044452 10 H s 79 -2.001969 3 C pz
81 1.735249 3 C px 125 1.612217 6 C s
47 -1.599432 2 C s 49 -1.534607 2 C py
Vector 176 Occ=0.000000D+00 E= 3.399631D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.540502 3 C s 183 2.178827 8 H s
213 2.149287 11 H s 76 1.812124 3 C s
72 -1.715452 3 C s 97 1.616786 4 H s
107 1.605475 5 H s 128 1.472192 6 C pz
95 -1.342121 3 C dzz 44 -1.281550 2 C px
Vector 177 Occ=0.000000D+00 E= 3.404809D+00
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.594383 3 C px 213 2.554189 11 H s
183 -2.534006 8 H s 125 -2.342691 6 C s
47 2.326239 2 C s 78 2.050294 3 C py
48 1.584367 2 C px 94 -1.453517 3 C dyz
128 1.456349 6 C pz 124 1.387543 6 C pz
Vector 178 Occ=0.000000D+00 E= 3.429443D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.267910 3 C s 126 2.103174 6 C px
49 -1.785939 2 C py 92 1.717924 3 C dxz
47 -1.610132 2 C s 125 -1.597033 6 C s
65 -1.550997 2 C dyz 51 1.533678 2 C s
129 1.506300 6 C s 45 -1.283789 2 C py
Vector 179 Occ=0.000000D+00 E= 3.489759D+00
MO Center= -5.9D-01, 8.0D-01, 5.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.951693 3 C dxy 80 2.170854 3 C s
47 -1.549822 2 C s 85 -1.554173 3 C dxy
125 -1.552985 6 C s 140 1.428291 6 C dxy
76 1.407479 3 C s 65 -1.211389 2 C dyz
94 -1.194282 3 C dyz 88 0.857083 3 C dyz
Vector 180 Occ=0.000000D+00 E= 3.496521D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.574801 3 C dxz 97 2.330499 4 H s
107 2.314424 5 H s 72 -2.183215 3 C s
93 -1.796837 3 C dyy 76 -1.544829 3 C s
43 -1.435581 2 C s 121 -1.434660 6 C s
193 1.420212 9 H s 203 1.414773 10 H s
Vector 181 Occ=0.000000D+00 E= 3.547341D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.208147 2 C s 129 -3.200749 6 C s
63 -1.645843 2 C dxz 97 -1.455842 4 H s
107 1.446623 5 H s 203 -1.449156 10 H s
193 1.426983 9 H s 47 -1.416150 2 C s
125 1.409417 6 C s 75 -1.288464 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.567608D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.450874 2 C s 97 3.452472 4 H s
107 -3.460571 5 H s 129 -3.457037 6 C s
47 -2.609299 2 C s 125 2.606726 6 C s
75 2.296482 3 C pz 92 -1.977816 3 C dxz
193 1.826255 9 H s 203 -1.827504 10 H s
Vector 183 Occ=0.000000D+00 E= 3.595211D+00
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.053044 9 H s 203 3.048878 10 H s
95 -2.399281 3 C dzz 94 2.340490 3 C dyz
61 -2.297178 2 C dxx 72 -2.127088 3 C s
143 -1.963734 6 C dyz 48 1.867869 2 C px
76 1.857091 3 C s 141 -1.703735 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.687375D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.679147 3 C s 51 -4.874728 2 C s
129 -4.867977 6 C s 122 -1.151276 6 C px
98 -1.121752 4 H s 108 -1.118680 5 H s
91 -1.038945 3 C dxy 130 1.029145 6 C px
45 0.981478 2 C py 74 0.931993 3 C py
Vector 185 Occ=0.000000D+00 E= 3.757366D+00
MO Center= -1.8D-01, 2.3D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.086516 2 C s 129 -2.084184 6 C s
47 1.734414 2 C s 125 -1.740166 6 C s
48 1.482438 2 C px 128 1.442710 6 C pz
52 1.245093 2 C px 79 -1.230788 3 C pz
6 -1.098344 1 Cl s 150 1.098848 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.772029D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.513660 3 C s 129 -2.099669 6 C s
51 -2.075362 2 C s 76 1.308471 3 C s
125 -0.765750 6 C s 47 -0.750950 2 C s
63 0.604486 2 C dxz 166 0.605387 7 Cl s
22 0.600575 1 Cl s 57 -0.581510 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.786721D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.086544 2 C s 125 -1.086814 6 C s
141 -0.813315 6 C dxz 79 -0.728516 3 C pz
62 0.699707 2 C dxy 140 -0.630109 6 C dxy
124 -0.588545 6 C pz 6 -0.552930 1 Cl s
150 0.554148 7 Cl s 64 -0.546291 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.828470D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.008699 3 C s 51 -2.228108 2 C s
129 -2.228206 6 C s 76 -1.493704 3 C s
78 1.101596 3 C py 97 -1.042354 4 H s
107 -1.038992 5 H s 72 0.941878 3 C s
98 -0.921719 4 H s 108 -0.923041 5 H s
Vector 189 Occ=0.000000D+00 E= 3.842296D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.317758 3 C pz 193 -1.056499 9 H s
203 1.056831 10 H s 78 -1.035699 3 C py
98 1.034817 4 H s 79 1.022848 3 C pz
108 -1.026589 5 H s 51 0.881448 2 C s
61 0.870761 2 C dxx 129 -0.855291 6 C s
Vector 190 Occ=0.000000D+00 E= 3.871554D+00
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.708181 3 C s 51 -2.135927 2 C s
129 -2.135004 6 C s 72 0.847809 3 C s
97 -0.829877 4 H s 107 -0.830103 5 H s
6 -0.715328 1 Cl s 150 -0.715716 7 Cl s
82 -0.707832 3 C py 76 -0.653438 3 C s
Vector 191 Occ=0.000000D+00 E= 3.934719D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.725874 2 C s 129 -2.726562 6 C s
47 -1.612500 2 C s 125 1.612714 6 C s
6 1.327455 1 Cl s 79 -1.333076 3 C pz
150 -1.325965 7 Cl s 127 -1.148755 6 C py
48 -1.126745 2 C px 126 -1.004194 6 C px
Vector 192 Occ=0.000000D+00 E= 3.948354D+00
MO Center= -3.2D-01, 4.1D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.638223 2 C s 129 -2.617216 6 C s
50 -1.188214 2 C pz 127 0.975287 6 C py
81 0.884942 3 C px 82 0.863304 3 C py
77 -0.785946 3 C px 130 0.704488 6 C px
126 -0.666397 6 C px 191 0.666427 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.953102D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.856667 3 C s 50 -1.358462 2 C pz
72 -1.172363 3 C s 127 -1.002364 6 C py
22 -0.860567 1 Cl s 166 -0.861905 7 Cl s
93 -0.846585 3 C dyy 150 -0.802700 7 Cl s
47 -0.797541 2 C s 6 -0.792434 1 Cl s
Vector 194 Occ=0.000000D+00 E= 4.029789D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.761489 3 C s 47 -2.472367 2 C s
125 -2.464912 6 C s 80 1.379999 3 C s
126 1.209758 6 C px 72 -1.169103 3 C s
78 -1.144903 3 C py 48 -1.011369 2 C px
93 -0.851602 3 C dyy 77 0.831758 3 C px
Vector 195 Occ=0.000000D+00 E= 4.055037D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.705123 2 C s 129 -3.707126 6 C s
47 1.335814 2 C s 203 1.332645 10 H s
125 -1.325181 6 C s 193 -1.327722 9 H s
22 -1.227067 1 Cl s 166 1.232094 7 Cl s
77 -1.159302 3 C px 122 -1.101351 6 C px
Vector 196 Occ=0.000000D+00 E= 4.094644D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.272412 2 C s 129 -4.274770 6 C s
22 -1.982021 1 Cl s 166 1.985567 7 Cl s
47 1.615560 2 C s 125 -1.617221 6 C s
150 -1.246025 7 Cl s 6 1.237431 1 Cl s
73 -1.107425 3 C px 184 -1.049538 8 H s
Vector 197 Occ=0.000000D+00 E= 4.128493D+00
MO Center= -5.9D-01, 8.1D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.524525 3 C s 80 3.535585 3 C s
78 -1.537896 3 C py 72 -1.475655 3 C s
77 1.124886 3 C px 95 -1.120140 3 C dzz
79 -0.994142 3 C pz 51 -0.927491 2 C s
129 -0.910954 6 C s 61 -0.869796 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.319603D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.623483 1 Cl s 150 5.641791 7 Cl s
51 4.059653 2 C s 129 4.062405 6 C s
22 -3.844389 1 Cl s 166 -3.851847 7 Cl s
5 2.768354 1 Cl s 149 2.777563 7 Cl s
37 -2.146589 1 Cl dzz 179 -2.118763 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.401602D+00
MO Center= -4.7D-01, 5.7D-02, -7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.860654 1 Cl s 5 4.740656 1 Cl s
150 4.078456 7 Cl s 32 -3.329734 1 Cl dxx
35 -3.325392 1 Cl dyy 37 -3.157006 1 Cl dzz
4 -2.740796 1 Cl s 31 -2.385568 1 Cl dzz
26 -2.330751 1 Cl dxx 29 -2.329383 1 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.402078D+00
MO Center= 7.1D-01, -3.9D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 10.166725 7 Cl s 6 -6.451822 1 Cl s
149 5.501242 7 Cl s 176 -3.812556 7 Cl dxx
181 -3.770095 7 Cl dzz 179 -3.733157 7 Cl dyy
5 -3.527412 1 Cl s 148 -3.160486 7 Cl s
166 -2.789684 7 Cl s 173 -2.706368 7 Cl dyy
Vector 201 Occ=0.000000D+00 E= 4.652261D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.362695 2 C s 129 -5.387172 6 C s
22 -1.883968 1 Cl s 166 1.889218 7 Cl s
73 1.423271 3 C px 122 1.147891 6 C px
184 -1.013339 8 H s 214 1.018062 11 H s
45 0.982843 2 C py 77 0.969358 3 C px
Vector 202 Occ=0.000000D+00 E= 4.746395D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.827188 3 C s 51 -3.852950 2 C s
129 -3.822567 6 C s 76 -1.888150 3 C s
72 1.518275 3 C s 47 1.402734 2 C s
125 1.407394 6 C s 90 1.207201 3 C dxx
93 1.034470 3 C dyy 95 0.953101 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.857229D+00
MO Center= -4.5D-01, 1.8D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.376575 6 C s 51 -1.238622 2 C s
52 -1.227255 2 C px 183 -0.891629 8 H s
184 0.856172 8 H s 213 0.830379 11 H s
132 -0.769066 6 C pz 44 0.735252 2 C px
214 -0.738204 11 H s 196 0.729999 9 H px
Vector 204 Occ=0.000000D+00 E= 4.859545D+00
MO Center= -1.2D-01, 6.1D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.424923 3 C s 76 -1.104341 3 C s
72 1.055084 3 C s 44 -0.973182 2 C px
51 -0.954575 2 C s 203 -0.953589 10 H s
166 -0.928469 7 Cl s 193 -0.907427 9 H s
22 -0.889179 1 Cl s 95 0.842191 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.914397D+00
MO Center= -8.9D-01, 1.2D+00, 7.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.239516 2 C s 129 -2.250191 6 C s
75 1.196857 3 C pz 82 1.175743 3 C py
83 -1.054337 3 C pz 97 1.044636 4 H s
107 -1.044831 5 H s 98 -1.020101 4 H s
108 1.017007 5 H s 112 0.867339 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.591791D+00
MO Center= -2.9D-01, 3.1D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.456445 2 C s 125 -6.256221 6 C s
43 4.323814 2 C s 121 -4.120233 6 C s
55 -2.309028 2 C dxx 58 -2.315937 2 C dyy
60 -2.319036 2 C dzz 61 -2.253797 2 C dxx
136 2.219118 6 C dyy 138 2.221488 6 C dzz
Vector 207 Occ=0.000000D+00 E= 8.594562D+00
MO Center= -3.1D-01, 5.2D-01, 3.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.216566 6 C s 121 4.113639 6 C s
43 3.895178 2 C s 47 3.887913 2 C s
76 3.815532 3 C s 72 3.436810 3 C s
133 -2.041746 6 C dxx 136 -2.015781 6 C dyy
138 -2.011182 6 C dzz 58 -1.912344 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.678533D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.538072 3 C s 72 4.971280 3 C s
47 -4.224084 2 C s 125 -4.210301 6 C s
87 -2.732854 3 C dyy 89 -2.739769 3 C dzz
84 -2.702578 3 C dxx 95 -2.590397 3 C dzz
93 -2.530603 3 C dyy 90 -2.454011 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416163D+01
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.766477 1 Cl s 150 3.758529 7 Cl s
5 3.409942 1 Cl s 149 3.401769 7 Cl s
3 -2.225214 1 Cl s 147 -2.220073 7 Cl s
26 -1.854153 1 Cl dxx 29 -1.852708 1 Cl dyy
31 -1.860834 1 Cl dzz 170 -1.851289 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417732D+01
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.788520 1 Cl s 150 -3.798177 7 Cl s
5 3.455738 1 Cl s 149 -3.463456 7 Cl s
3 -2.220240 1 Cl s 147 2.225387 7 Cl s
26 -1.864489 1 Cl dxx 29 -1.866231 1 Cl dyy
31 -1.869477 1 Cl dzz 170 1.869812 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581384D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.130358 7 Cl pz 11 2.111128 1 Cl py
153 2.113323 7 Cl pz 8 2.094176 1 Cl py
159 -1.517888 7 Cl pz 14 -1.503503 1 Cl py
10 -1.204645 1 Cl px 7 -1.195019 1 Cl px
154 -0.904370 7 Cl px 151 -0.897049 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586663D+01
MO Center= 2.6D-01, -3.6D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.388315 1 Cl py 8 2.370171 1 Cl py
156 -1.855278 7 Cl pz 153 -1.841256 7 Cl pz
14 -1.706336 1 Cl py 154 1.538907 7 Cl px
151 1.527153 7 Cl px 159 1.326005 7 Cl pz
157 -1.099031 7 Cl px 17 0.937551 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598810D+01
MO Center= 2.5D-01, -3.6D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.395840 1 Cl px 7 2.380385 1 Cl px
13 -1.728977 1 Cl px 155 1.596118 7 Cl py
152 1.585927 7 Cl py 154 1.584686 7 Cl px
151 1.574343 7 Cl px 158 -1.152904 7 Cl py
157 -1.142783 7 Cl px 16 0.984937 1 Cl px
Vector 214 Occ=0.000000D+00 E= 2.601131D+01
MO Center= 2.7D-01, -3.6D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.841874 3 C s 154 -2.099191 7 Cl px
151 -2.085864 7 Cl px 10 2.054023 1 Cl px
7 2.041111 1 Cl px 157 1.514749 7 Cl px
13 -1.483683 1 Cl px 22 -1.265485 1 Cl s
166 -1.265275 7 Cl s 11 1.236784 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.694275D+01
MO Center= 2.5D-01, -3.5D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.465925 1 Cl pz 12 2.459660 1 Cl pz
152 2.040894 7 Cl py 155 2.035603 7 Cl py
15 -1.924561 1 Cl pz 158 -1.594397 7 Cl py
18 1.431794 1 Cl pz 161 1.193621 7 Cl py
153 -1.143298 7 Cl pz 156 -1.140314 7 Cl pz
Vector 216 Occ=0.000000D+00 E= 2.725798D+01
MO Center= 2.5D-01, -3.4D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.529527 1 Cl pz 12 2.516904 1 Cl pz
47 -2.074374 2 C s 125 2.076933 6 C s
15 -2.004460 1 Cl pz 152 -1.881377 7 Cl py
155 -1.871696 7 Cl py 18 1.545543 1 Cl pz
158 1.494598 7 Cl py 153 1.340279 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477730D+01
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.870697 3 C s 47 4.008779 2 C s
125 4.006309 6 C s 72 3.748607 3 C s
43 3.341008 2 C s 121 3.340279 6 C s
68 -2.848092 3 C s 39 -2.466037 2 C s
117 -2.465085 6 C s 90 -1.870958 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.497193D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.510182 2 C s 125 -7.516856 6 C s
43 3.546232 2 C s 121 -3.548476 6 C s
39 -3.190793 2 C s 117 3.193256 6 C s
61 -2.455742 2 C dxx 142 2.410235 6 C dyy
66 -2.268901 2 C dzz 139 2.219288 6 C dxx
Vector 219 Occ=0.000000D+00 E= 3.548820D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.666064 3 C s 47 -5.788951 2 C s
125 -5.781807 6 C s 72 3.648101 3 C s
68 -3.538014 3 C s 95 -2.710849 3 C dzz
93 -2.639773 3 C dyy 90 -2.563488 3 C dxx
87 -2.167798 3 C dyy 89 -2.173098 3 C dzz
Vector 220 Occ=0.000000D+00 E= 2.211382D+02
MO Center= 2.6D-01, -3.6D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.401985 1 Cl s 146 1.396692 7 Cl s
3 -1.250848 1 Cl s 147 -1.246125 7 Cl s
1 -1.101818 1 Cl s 145 -1.097658 7 Cl s
6 0.849054 1 Cl s 150 0.846024 7 Cl s
5 0.763127 1 Cl s 149 0.760161 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211518D+02
MO Center= 2.7D-01, -3.6D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.396799 1 Cl s 146 -1.402092 7 Cl s
3 -1.246639 1 Cl s 147 1.251364 7 Cl s
1 -1.097680 1 Cl s 145 1.101840 7 Cl s
6 0.849530 1 Cl s 150 -0.852958 7 Cl s
5 0.772531 1 Cl s 149 -0.775373 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 11 10 8
overlap 1.000 1.000 0.997 0.997 1.000 0.981 0.981 0.920 0.922 0.922
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.921 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.994
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.986 0.991 0.975 0.983 0.983 0.974 0.833 0.826 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.974 0.975 1.000 0.998 0.997 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 50 49
overlap 0.999 0.999 0.999 0.999 0.978 0.914 0.970 0.908 0.995 0.996
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.997 0.995 0.997 0.995 0.995 0.999 0.999 0.996 0.993 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.984 0.983 0.998 0.999 0.992 0.992 0.991 0.965 0.890 0.885
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 70 73 74 75 76 77 78 79 80
overlap 0.725 0.725 0.983 0.990 0.985 0.992 0.980 0.990 0.990 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 83 82 84 85 86 88 87 89 90
overlap 0.961 0.962 0.998 0.996 0.996 0.999 0.995 0.998 0.999 0.998
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 98 97 99 100
overlap 0.998 0.999 0.999 0.998 0.999 0.998 0.997 0.998 0.997 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.998 0.997 1.000 1.000 1.000 0.999 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.987
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 146 147 148 149 150
overlap 0.978 0.986 0.977 0.995 0.996 0.966 0.973 0.991 0.997 0.995
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.995 0.994 0.995 1.000 1.000 0.999 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.998 1.000 0.999 0.998 0.999 0.998 0.999 0.995 0.995
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.998 0.998 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 200 199
overlap 0.999 0.999 1.000 0.999 1.000 1.000 1.000 1.000 0.892 0.892
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = 0.02620814 y = -0.03531620 z = -0.02286566
moments of inertia (a.u.)
------------------
926.931745603784 83.138451071693 -461.698456988212
83.138451071693 1255.948733709594 38.781345218997
-461.698456988212 38.781345218997 636.250316204593
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.378289 0.491380 0.775637 -1.645307
1 0 1 0 0.519475 -0.689350 -1.076597 2.285422
1 0 0 1 0.336034 -0.439305 -0.688373 1.463712
2 2 0 0 -24.044829 -144.171137 -138.198848 258.325156
2 1 1 0 0.472498 19.007659 18.116593 -36.651754
2 1 0 1 2.536833 -113.158274 -107.965496 223.660604
2 0 2 0 -26.988190 -60.895799 -58.487834 92.395443
2 0 1 1 0.616651 6.773633 6.070814 -12.227795
2 0 0 2 -25.015776 -209.296237 -199.705780 383.986242
Line search:
step= 1.00 grad=-3.2D-04 hess= 5.7D-05 energy= -1037.575857 mode=downhill
new step= 2.81 predicted energy= -1037.576045
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.86377780 -0.05592304 -1.93066451
2 C 6.0000 -1.30526182 -0.16801851 -0.21722208
3 C 6.0000 -0.68511944 0.93821779 0.60407260
4 H 1.0000 -0.95619046 1.90711171 0.18330849
5 H 1.0000 -1.08605392 0.89048770 1.61693705
6 C 6.0000 0.82175631 0.82985373 0.64395759
7 Cl 17.0000 1.36701185 -0.63000914 1.48921882
8 H 1.0000 -0.93926085 -1.16007788 0.11117740
9 H 1.0000 -2.39712237 -0.23349318 -0.19779026
10 H 1.0000 1.35585856 1.66061834 1.11555812
11 H 1.0000 1.24017529 0.74529025 -0.37789667
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.9216520676
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.3420594721 3.3059014692 2.1383499888
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 771.5
Time prior to 1st pass: 771.5
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5756701979 -1.32D+03 2.45D-04 4.37D-04 781.9
2.33D-04 4.23D-04
d= 0,ls=0.0,diis 2 -1037.5760422193 -3.72D-04 3.36D-05 1.36D-05 792.2
4.00D-05 1.36D-05
d= 0,ls=0.0,diis 3 -1037.5760494220 -7.20D-06 2.51D-05 1.35D-05 804.5
2.44D-05 1.37D-05
d= 0,ls=0.0,diis 4 -1037.5760568928 -7.47D-06 9.57D-06 1.78D-06 815.2
2.18D-05 1.88D-06
d= 0,ls=0.0,diis 5 -1037.5760577203 -8.27D-07 6.73D-06 2.32D-06 826.3
1.63D-05 2.62D-06
d= 0,ls=0.0,diis 6 -1037.5760600793 -2.36D-06 5.36D-06 2.97D-07 836.6
1.48D-05 3.61D-07
d= 0,ls=0.0,diis 7 -1037.5760612640 -1.18D-06 1.02D-05 9.03D-08 847.9
3.10D-05 1.13D-07
d= 0,ls=0.0,diis 8 -1037.5760627662 -1.50D-06 6.04D-06 1.98D-08 859.9
1.93D-05 2.58D-08
d= 0,ls=0.0,diis 9 -1037.5760631348 -3.69D-07 1.71D-06 3.99D-09 872.7
5.41D-06 4.49D-09
Total DFT energy = -1037.576063134809
One electron energy = -1968.384277561305
Coulomb energy = 727.098027499120
Exchange-Corr. energy = -74.211465140267
Nuclear repulsion energy = 277.921652067643
Numeric. integr. density = 56.999991845707
Total iterative time = 101.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019737D+02
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019736D+02
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050279D+01
MO Center= 8.2D-01, 8.3D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565120 6 C s 117 0.455322 6 C s
125 0.058188 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050262D+01
MO Center= -1.3D+00, -1.7D-01, -2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565119 2 C s 39 0.455321 2 C s
47 0.058135 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044550D+01
MO Center= -6.9D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565119 3 C s 68 0.455102 3 C s
76 0.064502 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780744D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609570 7 Cl s 147 0.503605 7 Cl s
146 -0.328136 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780640D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609570 1 Cl s 3 0.503605 1 Cl s
2 -0.328136 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515522D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.958688 7 Cl py 153 0.755099 7 Cl pz
155 0.257384 7 Cl py 156 0.202711 7 Cl pz
151 -0.164425 7 Cl px 154 -0.044146 7 Cl px
158 0.041676 7 Cl py 159 0.032560 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.515422D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.012384 1 Cl px 8 -0.638663 1 Cl py
9 -0.288916 1 Cl pz 10 0.271792 1 Cl px
11 -0.171458 1 Cl py 12 -0.077576 1 Cl pz
13 0.043868 1 Cl px 14 -0.027615 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.514950D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.957008 7 Cl pz 152 -0.694741 7 Cl py
151 0.342330 7 Cl px 156 0.256935 7 Cl pz
155 -0.186535 7 Cl py 154 0.091912 7 Cl px
159 0.041651 7 Cl pz 158 -0.030506 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.514840D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.171815 1 Cl pz 8 -0.362373 1 Cl py
12 0.314616 1 Cl pz 7 0.106121 1 Cl px
11 -0.097285 1 Cl py 15 0.051212 1 Cl pz
10 0.028483 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505427D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.171627 7 Cl px 152 0.337861 7 Cl py
154 0.314475 7 Cl px 153 -0.173835 7 Cl pz
155 0.090685 7 Cl py 157 0.050149 7 Cl px
156 -0.046658 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505324D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.988759 1 Cl py 7 0.693101 1 Cl px
11 0.265391 1 Cl py 9 0.242993 1 Cl pz
10 0.186035 1 Cl px 12 0.065221 1 Cl pz
14 0.042322 1 Cl py 13 0.029670 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.136842D+00
MO Center= 2.1D-03, -3.8D-05, 1.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.397148 1 Cl s 149 0.397866 7 Cl s
4 -0.215750 1 Cl s 148 -0.216128 7 Cl s
43 0.191658 2 C s 121 0.191922 6 C s
72 0.142178 3 C s 6 0.119056 1 Cl s
150 0.119259 7 Cl s 3 -0.116239 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.114064D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.469050 1 Cl s 149 -0.468848 7 Cl s
4 -0.254862 1 Cl s 148 0.254748 7 Cl s
43 0.159384 2 C s 121 -0.158973 6 C s
6 0.148766 1 Cl s 150 -0.148710 7 Cl s
3 -0.137388 1 Cl s 147 0.137324 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.004321D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.328425 1 Cl s 72 -0.328551 3 C s
149 0.327879 7 Cl s 4 -0.176777 1 Cl s
148 -0.176476 7 Cl s 43 -0.170280 2 C s
121 -0.170472 6 C s 6 0.119283 1 Cl s
68 0.118978 3 C s 150 0.119054 7 Cl s
Vector 17 Occ=1.000000D+00 E=-9.118352D-01
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.316171 2 C s 121 -0.316137 6 C s
5 -0.246488 1 Cl s 149 0.246535 7 Cl s
4 0.133075 1 Cl s 148 -0.133093 7 Cl s
6 -0.109011 1 Cl s 150 0.109025 7 Cl s
39 -0.104688 2 C s 117 0.104671 6 C s
Vector 18 Occ=1.000000D+00 E=-8.265580D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268478 3 C s 43 -0.210118 2 C s
121 -0.210090 6 C s 5 0.160290 1 Cl s
149 0.160371 7 Cl s 76 0.132695 3 C s
122 -0.099289 6 C px 18 -0.094202 1 Cl pz
68 -0.094399 3 C s 183 -0.093154 8 H s
Vector 19 Occ=1.000000D+00 E=-7.239359D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182149 2 C px 80 -0.177950 3 C s
193 -0.145807 9 H s 203 -0.145808 10 H s
16 0.129304 1 Cl px 40 0.125232 2 C px
124 -0.118819 6 C pz 123 -0.111843 6 C py
48 0.104625 2 C px 74 -0.097936 3 C py
Vector 20 Occ=1.000000D+00 E=-7.147686D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159777 3 C pz 124 0.144461 6 C pz
45 -0.139504 2 C py 51 0.132412 2 C s
129 -0.132113 6 C s 18 -0.128514 1 Cl pz
183 0.121733 8 H s 213 -0.121359 11 H s
160 -0.120196 7 Cl px 161 0.115912 7 Cl py
Vector 21 Occ=1.000000D+00 E=-6.732509D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.216636 1 Cl pz 162 0.192574 7 Cl pz
123 0.157654 6 C py 161 -0.140471 7 Cl py
9 -0.136489 1 Cl pz 73 0.126227 3 C px
46 -0.125522 2 C pz 153 -0.119438 7 Cl pz
6 -0.115750 1 Cl s 150 0.115935 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.574802D-01
MO Center= 4.6D-02, -6.2D-02, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.247076 7 Cl py 18 0.240050 1 Cl pz
152 -0.153580 7 Cl py 9 -0.150467 1 Cl pz
124 0.139521 6 C pz 160 -0.133276 7 Cl px
46 -0.128601 2 C pz 45 0.125328 2 C py
16 -0.114537 1 Cl px 158 0.112119 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344444D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.210158 1 Cl px 44 0.171628 2 C px
122 0.169912 6 C px 73 -0.152981 3 C px
161 0.135843 7 Cl py 48 0.133016 2 C px
160 0.130680 7 Cl px 7 -0.127671 1 Cl px
40 0.113584 2 C px 193 -0.113834 9 H s
Vector 24 Occ=1.000000D+00 E=-6.150406D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250423 7 Cl pz 17 0.201299 1 Cl py
18 -0.178881 1 Cl pz 153 -0.152405 7 Cl pz
74 -0.143063 3 C py 8 -0.121598 1 Cl py
97 -0.118803 4 H s 107 -0.118801 5 H s
159 0.112526 7 Cl pz 9 0.111718 1 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.853358D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.202646 7 Cl py 75 -0.187218 3 C pz
18 -0.184081 1 Cl pz 97 0.174351 4 H s
107 -0.174048 5 H s 51 0.149933 2 C s
129 -0.149568 6 C s 74 0.144930 3 C py
79 -0.141202 3 C pz 71 -0.129629 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.583715D-01
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.335274 7 Cl pz 16 0.273667 1 Cl px
17 -0.243670 1 Cl py 153 -0.199696 7 Cl pz
165 0.191840 7 Cl pz 161 0.162671 7 Cl py
7 -0.161691 1 Cl px 19 0.160875 1 Cl px
159 0.149989 7 Cl pz 8 0.144381 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.465718D-01
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.501096 3 C s 16 -0.361646 1 Cl px
160 0.323827 7 Cl px 7 0.215472 1 Cl px
19 -0.215708 1 Cl px 151 -0.193193 7 Cl px
161 0.192064 7 Cl py 163 0.192310 7 Cl px
13 -0.161952 1 Cl px 162 0.152888 7 Cl pz
Vector 28 Occ=1.000000D+00 E=-5.408865D-01
MO Center= 3.7D-02, -5.3D-02, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.330319 1 Cl py 162 0.261851 7 Cl pz
160 -0.207420 7 Cl px 8 -0.194685 1 Cl py
20 0.192593 1 Cl py 153 -0.153598 7 Cl pz
165 0.150623 7 Cl pz 14 0.145963 1 Cl py
183 0.123919 8 H s 213 0.123853 11 H s
Vector 29 Occ=1.000000D+00 E=-5.328839D-01
MO Center= 9.5D-02, -1.3D-01, -9.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.361304 7 Cl px 17 0.316503 1 Cl py
163 0.218715 7 Cl px 151 -0.215218 7 Cl px
16 0.213067 1 Cl px 20 0.190186 1 Cl py
8 -0.187913 1 Cl py 157 0.161892 7 Cl px
14 0.141135 1 Cl py 19 0.131656 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.781647D-01
MO Center= 2.2D-02, -2.1D-02, -7.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.589109 2 C s 129 1.596354 6 C s
80 -1.106955 3 C s 166 -1.100401 7 Cl s
22 -1.093619 1 Cl s 47 0.702138 2 C s
125 0.704606 6 C s 54 -0.472780 2 C pz
131 -0.447163 6 C py 21 -0.401742 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.725878D-01
MO Center= -2.5D-05, -7.7D-03, -1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.054538 2 C s 129 1.047400 6 C s
22 0.982329 1 Cl s 166 -0.978252 7 Cl s
54 0.479515 2 C pz 47 -0.386237 2 C s
125 0.382889 6 C s 21 0.374176 1 Cl pz
25 0.367963 1 Cl pz 131 -0.366208 6 C py
Vector 32 Occ=0.000000D+00 E=-1.453952D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.198173 3 C s 76 0.803826 3 C s
185 -0.736582 8 H s 215 -0.738186 11 H s
195 -0.502854 9 H s 205 -0.505205 10 H s
53 -0.493923 2 C py 130 0.417271 6 C px
99 -0.408789 4 H s 109 -0.407818 5 H s
Vector 33 Occ=0.000000D+00 E=-1.185106D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.721664 3 C s 51 -1.447543 2 C s
129 -1.431088 6 C s 185 1.194826 8 H s
215 1.181279 11 H s 76 0.696751 3 C s
99 -0.699111 4 H s 109 -0.682419 5 H s
205 -0.667069 10 H s 195 -0.655200 9 H s
Vector 34 Occ=0.000000D+00 E=-1.182386D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.047338 5 H s 99 1.033473 4 H s
215 0.836419 11 H s 129 -0.825010 6 C s
185 -0.817577 8 H s 51 0.802295 2 C s
83 0.697335 3 C pz 195 -0.689069 9 H s
205 0.676175 10 H s 82 -0.414957 3 C py
Vector 35 Occ=0.000000D+00 E=-1.064278D-01
MO Center= -5.4D-01, 7.4D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.473317 9 H s 205 -1.471965 10 H s
131 1.399935 6 C py 99 1.230612 4 H s
109 -1.230482 5 H s 82 -1.073899 3 C py
52 1.001381 2 C px 81 -0.983939 3 C px
54 -0.971071 2 C pz 166 0.708174 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.917534D-02
MO Center= -5.7D-01, 7.8D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.189382 3 C s 195 1.889806 9 H s
205 1.891830 10 H s 99 -1.428445 4 H s
109 -1.431958 5 H s 52 0.931138 2 C px
131 -0.874580 6 C py 215 -0.838778 11 H s
185 -0.832123 8 H s 132 -0.665691 6 C pz
Vector 37 Occ=0.000000D+00 E=-8.308389D-02
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.992041 3 C s 51 -10.938689 2 C s
129 -10.945429 6 C s 82 -2.965132 3 C py
130 2.951760 6 C px 52 -2.269530 2 C px
76 2.255390 3 C s 53 -2.235557 2 C py
81 2.163596 3 C px 83 -1.901849 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.617681D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.251937 8 H s 215 -2.248730 11 H s
99 1.388862 4 H s 109 -1.383389 5 H s
195 -1.169051 9 H s 205 1.159679 10 H s
54 -1.046877 2 C pz 132 -1.022034 6 C pz
22 -0.885120 1 Cl s 166 0.885959 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.284572D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.988075 2 C s 129 -4.970975 6 C s
130 2.814286 6 C px 53 2.315479 2 C py
83 1.942239 3 C pz 52 1.829933 2 C px
99 1.591419 4 H s 109 -1.589955 5 H s
81 1.201496 3 C px 22 -1.182616 1 Cl s
Vector 40 Occ=0.000000D+00 E=-5.324640D-02
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.823806 3 C s 22 -2.337073 1 Cl s
166 -2.347052 7 Cl s 129 1.674518 6 C s
51 1.656151 2 C s 54 -1.457059 2 C pz
82 -1.451822 3 C py 131 -1.260764 6 C py
25 -1.074067 1 Cl pz 81 1.065497 3 C px
Vector 41 Occ=0.000000D+00 E=-4.165463D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.067418 2 C s 129 -5.070986 6 C s
22 -2.570720 1 Cl s 166 2.549672 7 Cl s
99 -2.241915 4 H s 109 2.243338 5 H s
52 2.076887 2 C px 131 2.077766 6 C py
185 -1.980897 8 H s 215 1.980711 11 H s
Vector 42 Occ=0.000000D+00 E=-3.605064D-02
MO Center= 5.7D-01, -7.7D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.801316 3 C s 166 1.776377 7 Cl s
22 1.766661 1 Cl s 25 1.502091 1 Cl pz
167 -1.264399 7 Cl px 52 -1.131849 2 C px
195 -1.134736 9 H s 205 -1.132079 10 H s
131 0.892113 6 C py 168 0.862689 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.823948D-02
MO Center= -1.1D-01, 1.3D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.168144 3 C s 51 -9.535555 2 C s
129 -9.209624 6 C s 130 3.529912 6 C px
82 -2.869854 3 C py 54 -2.274272 2 C pz
52 -2.193989 2 C px 53 -2.056151 2 C py
81 1.992310 3 C px 83 -1.870118 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.757223D-02
MO Center= 3.5D-01, -4.5D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.164595 6 C s 51 9.879365 2 C s
81 4.906709 3 C px 53 3.488708 2 C py
130 3.285377 6 C px 83 2.620279 3 C pz
82 1.809016 3 C py 132 -1.593567 6 C pz
185 1.456296 8 H s 215 -1.458314 11 H s
Vector 45 Occ=0.000000D+00 E=-1.623227D-02
MO Center= -6.5D-01, 9.0D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.112457 3 C s 22 1.728687 1 Cl s
166 1.735571 7 Cl s 76 -1.684534 3 C s
205 -1.363080 10 H s 195 -1.345722 9 H s
131 1.335258 6 C py 54 1.074578 2 C pz
82 -0.820797 3 C py 99 -0.800126 4 H s
Vector 46 Occ=0.000000D+00 E=-1.237096D-02
MO Center= -6.6D-02, 8.3D-02, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.836875 6 C py 52 1.691197 2 C px
51 1.183437 2 C s 23 -1.153728 1 Cl px
169 -1.136283 7 Cl pz 82 -0.972717 3 C py
54 -0.894077 2 C pz 129 -0.802495 6 C s
81 -0.793481 3 C px 83 0.756477 3 C pz
Vector 47 Occ=0.000000D+00 E=-1.216564D-02
MO Center= -9.0D-02, 1.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.908861 3 C s 51 -8.794256 2 C s
129 -8.627069 6 C s 82 -2.089979 3 C py
109 -1.842921 5 H s 99 -1.770771 4 H s
81 1.458486 3 C px 195 1.400999 9 H s
205 1.400905 10 H s 83 -1.312640 3 C pz
Vector 48 Occ=0.000000D+00 E=-1.037484D-02
MO Center= -1.4D-01, 1.9D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.824145 6 C s 51 4.452443 2 C s
53 2.649297 2 C py 132 -2.489526 6 C pz
22 -2.201119 1 Cl s 166 2.203208 7 Cl s
81 1.584688 3 C px 99 -1.568258 4 H s
109 1.484188 5 H s 54 -1.443437 2 C pz
Vector 49 Occ=0.000000D+00 E= 6.125473D-03
MO Center= -2.2D-01, 6.1D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.627151 6 C s 51 7.512935 2 C s
80 -6.571684 3 C s 82 3.163084 3 C py
81 -2.883506 3 C px 132 -2.280739 6 C pz
215 -2.274451 11 H s 205 -1.993479 10 H s
52 1.918286 2 C px 53 -1.887157 2 C py
Vector 50 Occ=0.000000D+00 E= 6.142200D-03
MO Center= -3.1D-01, 1.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.943016 2 C s 129 -14.398049 6 C s
83 4.350943 3 C pz 22 -4.151092 1 Cl s
166 3.836710 7 Cl s 81 3.812852 3 C px
185 -3.356211 8 H s 215 2.871898 11 H s
109 -2.387608 5 H s 99 2.195698 4 H s
Vector 51 Occ=0.000000D+00 E= 1.229591D-02
MO Center= -8.3D-01, 1.1D+00, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.056799 2 C s 129 -16.105994 6 C s
52 8.635155 2 C px 195 7.890898 9 H s
205 -7.866365 10 H s 131 6.599525 6 C py
22 -5.971745 1 Cl s 166 5.968200 7 Cl s
130 4.724309 6 C px 185 -4.262430 8 H s
Vector 52 Occ=0.000000D+00 E= 1.379678D-02
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.687594 3 C s 185 3.979024 8 H s
215 3.995402 11 H s 129 -3.632511 6 C s
51 -3.588448 2 C s 99 -3.286592 4 H s
109 -3.285538 5 H s 132 2.847487 6 C pz
52 -2.602144 2 C px 205 -2.510244 10 H s
Vector 53 Occ=0.000000D+00 E= 2.429874D-02
MO Center= -1.0D+00, 1.3D+00, 9.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.397732 6 C s 51 11.080252 2 C s
81 6.572603 3 C px 99 -5.145933 4 H s
109 5.135240 5 H s 82 4.708483 3 C py
53 3.736930 2 C py 185 3.718350 8 H s
205 3.613148 10 H s 195 -3.557788 9 H s
Vector 54 Occ=0.000000D+00 E= 2.548841D-02
MO Center= 3.8D-01, -5.0D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.469381 2 C s 129 6.804620 6 C s
215 -4.515938 11 H s 185 -4.372804 8 H s
76 3.080068 3 C s 130 2.421056 6 C px
168 -2.107841 7 Cl py 47 -2.003293 2 C s
125 -1.998225 6 C s 23 1.801575 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.486185D-02
MO Center= -2.6D-01, 3.7D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.695653 3 C pz 99 6.205382 4 H s
109 -6.178947 5 H s 185 5.737194 8 H s
215 -5.743186 11 H s 132 -5.677804 6 C pz
53 4.084590 2 C py 82 -4.017162 3 C py
52 -3.891168 2 C px 81 3.042158 3 C px
Vector 56 Occ=0.000000D+00 E= 3.809328D-02
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.921648 3 C pz 185 3.890451 8 H s
215 -3.877089 11 H s 130 3.525027 6 C px
99 3.338482 4 H s 109 -3.334752 5 H s
53 3.240511 2 C py 22 2.962971 1 Cl s
166 -2.965217 7 Cl s 81 2.797748 3 C px
Vector 57 Occ=0.000000D+00 E= 4.438481D-02
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.854386 3 C s 51 -15.610274 2 C s
129 -15.566437 6 C s 195 5.838546 9 H s
205 5.848435 10 H s 109 -4.595314 5 H s
99 -4.538495 4 H s 53 -4.512729 2 C py
166 3.703994 7 Cl s 22 3.656428 1 Cl s
Vector 58 Occ=0.000000D+00 E= 4.985905D-02
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.157646 1 Cl s 166 -10.135419 7 Cl s
54 8.243372 2 C pz 82 6.157297 3 C py
131 -5.982048 6 C py 81 4.807806 3 C px
132 4.524905 6 C pz 83 -4.108217 3 C pz
185 -4.013153 8 H s 215 3.993611 11 H s
Vector 59 Occ=0.000000D+00 E= 7.820366D-02
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 43.783456 3 C s 129 -15.293741 6 C s
51 -15.154044 2 C s 22 -10.431121 1 Cl s
166 -10.433291 7 Cl s 130 8.149128 6 C px
54 -7.967477 2 C pz 82 -7.746558 3 C py
81 5.700868 3 C px 83 -5.006462 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.098555D-02
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.025125 3 C s 129 -22.344290 6 C s
51 -22.028782 2 C s 22 10.303523 1 Cl s
166 10.340610 7 Cl s 52 -6.249362 2 C px
130 6.073387 6 C px 131 4.470216 6 C py
82 -4.243721 3 C py 53 -4.057524 2 C py
Vector 61 Occ=0.000000D+00 E= 9.037739D-02
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.085212 2 C s 129 -32.089147 6 C s
81 12.939418 3 C px 130 10.545622 6 C px
53 7.936477 2 C py 82 6.906907 3 C py
52 6.678067 2 C px 166 5.317956 7 Cl s
22 -5.248080 1 Cl s 83 4.034192 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.929459D-02
MO Center= 3.0D-02, -4.1D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 8.050087 2 C px 129 -7.191239 6 C s
51 6.999172 2 C s 131 5.554776 6 C py
132 5.014375 6 C pz 215 4.911362 11 H s
185 -4.877201 8 H s 195 4.816707 9 H s
205 -4.805085 10 H s 83 3.749296 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.035105D-01
MO Center= -7.3D-02, 1.1D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.947904 2 C s 129 34.834118 6 C s
80 -30.816520 3 C s 22 -13.063619 1 Cl s
166 -13.111012 7 Cl s 76 -7.261966 3 C s
185 -4.137540 8 H s 215 -4.139334 11 H s
25 -3.623427 1 Cl pz 184 -3.604209 8 H s
Vector 64 Occ=0.000000D+00 E= 1.472619D-01
MO Center= -2.1D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.578105 2 C s 129 -54.385171 6 C s
22 -19.343416 1 Cl s 166 19.349836 7 Cl s
81 9.628811 3 C px 52 8.105642 2 C px
131 8.091374 6 C py 130 6.132179 6 C px
53 5.414135 2 C py 25 -4.720821 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.606154D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 42.290199 3 C s 22 -9.854263 1 Cl s
166 -9.724244 7 Cl s 129 -8.431803 6 C s
51 -8.060356 2 C s 82 -5.143080 3 C py
98 -4.911604 4 H s 108 -4.892489 5 H s
54 -4.800407 2 C pz 76 4.396349 3 C s
Vector 66 Occ=0.000000D+00 E= 1.932597D-01
MO Center= -3.1D-02, 4.1D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.105932 3 C s 76 -9.900305 3 C s
51 -6.415174 2 C s 129 -6.394328 6 C s
72 3.062807 3 C s 82 -3.071656 3 C py
81 2.236567 3 C px 83 -1.977146 3 C pz
95 1.650166 3 C dzz 93 1.633069 3 C dyy
Vector 67 Occ=0.000000D+00 E= 1.984611D-01
MO Center= 1.1D-02, -1.2D-02, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.370374 3 C s 166 -3.999609 7 Cl s
22 -3.928065 1 Cl s 54 -1.962415 2 C pz
82 -1.805228 3 C py 125 -1.507738 6 C s
47 -1.483414 2 C s 129 1.314865 6 C s
81 1.302216 3 C px 131 -1.307549 6 C py
Vector 68 Occ=0.000000D+00 E= 2.220928D-01
MO Center= 1.1D-02, -8.5D-03, 8.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.009896 2 C s 125 -5.013032 6 C s
52 -4.519766 2 C px 131 -3.548867 6 C py
195 -2.651359 9 H s 205 2.652215 10 H s
129 2.533352 6 C s 51 -2.325255 2 C s
132 -2.217446 6 C pz 150 2.161745 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.274204D-01
MO Center= 1.6D-01, -2.1D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.542612 2 C px 129 -3.930031 6 C s
51 3.729154 2 C s 130 3.116671 6 C px
205 -2.866935 10 H s 195 2.834939 9 H s
131 2.698050 6 C py 132 2.502270 6 C pz
6 -2.166086 1 Cl s 150 2.163363 7 Cl s
Vector 70 Occ=0.000000D+00 E= 2.298090D-01
MO Center= -7.0D-02, 8.8D-02, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.847873 3 C s 22 -8.690950 1 Cl s
166 -8.684844 7 Cl s 51 8.243978 2 C s
129 8.030445 6 C s 131 -5.079869 6 C py
52 4.788828 2 C px 76 4.501576 3 C s
184 -3.527301 8 H s 214 -3.519195 11 H s
Vector 71 Occ=0.000000D+00 E= 2.344950D-01
MO Center= -1.5D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.399669 3 C pz 82 -4.877498 3 C py
51 -4.137123 2 C s 109 -3.892885 5 H s
99 3.840855 4 H s 129 3.488125 6 C s
131 3.438129 6 C py 52 2.653715 2 C px
195 2.645114 9 H s 54 -2.414158 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.348597D-01
MO Center= -1.3D-01, 1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.530894 6 C s 51 15.393658 2 C s
22 -6.306249 1 Cl s 166 -6.270605 7 Cl s
47 4.687020 2 C s 125 4.614267 6 C s
204 -3.857443 10 H s 194 -3.806755 9 H s
80 -3.379641 3 C s 205 -3.228720 10 H s
Vector 73 Occ=0.000000D+00 E= 2.522812D-01
MO Center= -9.0D-02, 1.3D-01, 8.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.395307 6 C pz 83 -5.111338 3 C pz
51 4.873074 2 C s 129 -4.863457 6 C s
185 -4.720852 8 H s 215 4.726422 11 H s
52 4.477012 2 C px 53 -3.819921 2 C py
125 -3.827358 6 C s 47 3.796310 2 C s
Vector 74 Occ=0.000000D+00 E= 2.625201D-01
MO Center= 3.9D-02, -4.9D-02, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.310373 3 C s 51 -15.306974 2 C s
129 -15.301905 6 C s 76 -6.935100 3 C s
47 5.435521 2 C s 125 5.433085 6 C s
130 3.802178 6 C px 82 -2.825016 3 C py
53 -2.535979 2 C py 52 -2.379901 2 C px
Vector 75 Occ=0.000000D+00 E= 2.739937D-01
MO Center= 3.0D-02, -4.2D-02, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.997163 6 C s 51 10.925457 2 C s
83 -6.103043 3 C pz 99 -5.285929 4 H s
109 5.287027 5 H s 82 5.051719 3 C py
52 4.225736 2 C px 185 -3.536091 8 H s
215 3.527575 11 H s 132 3.256270 6 C pz
Vector 76 Occ=0.000000D+00 E= 2.810237D-01
MO Center= -6.8D-02, 9.9D-02, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.720592 3 C s 129 -5.326945 6 C s
51 -5.146264 2 C s 76 -3.619735 3 C s
82 -2.105515 3 C py 6 -1.680191 1 Cl s
150 -1.660743 7 Cl s 81 1.569004 3 C px
72 1.409170 3 C s 83 -1.406990 3 C pz
Vector 77 Occ=0.000000D+00 E= 2.927230D-01
MO Center= -3.3D-02, 4.6D-02, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.676295 2 C s 129 -19.703297 6 C s
81 4.919645 3 C px 52 4.464231 2 C px
22 -3.976324 1 Cl s 166 3.995482 7 Cl s
130 3.826857 6 C px 82 3.523623 3 C py
184 -2.667306 8 H s 214 2.677080 11 H s
Vector 78 Occ=0.000000D+00 E= 3.065542D-01
MO Center= 2.9D-02, -3.6D-02, -1.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.019710 3 C s 51 -9.336695 2 C s
129 -9.325649 6 C s 47 -5.508390 2 C s
125 -5.524557 6 C s 130 2.290780 6 C px
82 -2.006956 3 C py 43 1.797923 2 C s
53 -1.797852 2 C py 121 1.803344 6 C s
Vector 79 Occ=0.000000D+00 E= 3.155671D-01
MO Center= -9.3D-02, 1.3D-01, 8.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.731339 2 C px 205 -2.231753 10 H s
195 2.217790 9 H s 185 -1.862860 8 H s
215 1.862498 11 H s 131 1.752791 6 C py
132 1.694762 6 C pz 51 1.636164 2 C s
129 -1.626177 6 C s 130 1.363813 6 C px
Vector 80 Occ=0.000000D+00 E= 3.295963D-01
MO Center= -1.1D-02, 2.2D-02, 1.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 8.240344 7 Cl s 22 8.181478 1 Cl s
80 -7.538577 3 C s 52 -4.515912 2 C px
131 4.535800 6 C py 129 -3.409157 6 C s
195 -3.225304 9 H s 51 -3.181806 2 C s
205 -3.115933 10 H s 184 2.614872 8 H s
Vector 81 Occ=0.000000D+00 E= 3.300811D-01
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.581842 2 C s 129 -5.370927 6 C s
82 2.953243 3 C py 81 2.491501 3 C px
99 -2.254531 4 H s 131 -2.255162 6 C py
109 2.240736 5 H s 205 2.065419 10 H s
195 -1.926654 9 H s 83 -1.815144 3 C pz
Vector 82 Occ=0.000000D+00 E= 3.426926D-01
MO Center= 6.8D-04, 1.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 6.491115 7 Cl s 47 6.280347 2 C s
125 -5.860804 6 C s 22 -5.207996 1 Cl s
129 -3.864595 6 C s 82 -3.429773 3 C py
131 3.336949 6 C py 81 -3.252094 3 C px
215 2.630335 11 H s 54 -2.596547 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.430546D-01
MO Center= -2.9D-01, 2.8D-01, 4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -14.985378 3 C s 51 13.769157 2 C s
129 13.202884 6 C s 22 -6.596801 1 Cl s
166 -5.349180 7 Cl s 52 2.949642 2 C px
130 -2.772838 6 C px 125 -2.588921 6 C s
185 -1.833720 8 H s 25 -1.734543 1 Cl pz
Vector 84 Occ=0.000000D+00 E= 3.830517D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.451565 3 C s 51 -6.259884 2 C s
129 -6.273247 6 C s 22 -4.764202 1 Cl s
166 -4.748374 7 Cl s 76 3.531445 3 C s
195 2.793089 9 H s 205 2.795617 10 H s
54 -2.595519 2 C pz 82 -2.535504 3 C py
Vector 85 Occ=0.000000D+00 E= 3.896431D-01
MO Center= -5.7D-01, 8.0D-01, 5.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.735409 2 C s 125 -6.717985 6 C s
204 4.386573 10 H s 51 4.363848 2 C s
194 -4.370807 9 H s 129 -4.295643 6 C s
150 2.735343 7 Cl s 6 -2.713704 1 Cl s
52 -2.542891 2 C px 132 -2.429730 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.946730D-01
MO Center= 5.6D-02, -7.0D-02, -4.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.756251 3 C s 129 -9.631841 6 C s
51 -9.571586 2 C s 125 -7.090446 6 C s
47 -7.029834 2 C s 76 3.854936 3 C s
130 3.656836 6 C px 53 -3.060380 2 C py
184 2.955409 8 H s 214 2.960151 11 H s
Vector 87 Occ=0.000000D+00 E= 4.031481D-01
MO Center= -1.0D-01, 1.3D-01, 9.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -5.215362 7 Cl s 22 5.180642 1 Cl s
47 -5.066553 2 C s 125 5.028416 6 C s
131 -3.866532 6 C py 54 2.816766 2 C pz
52 -2.677663 2 C px 6 -2.566887 1 Cl s
150 2.571123 7 Cl s 184 2.406094 8 H s
Vector 88 Occ=0.000000D+00 E= 4.046778D-01
MO Center= -9.3D-01, 1.3D+00, 8.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.546823 3 C s 125 3.350310 6 C s
47 3.274219 2 C s 80 -3.176567 3 C s
78 2.652028 3 C py 99 2.604445 4 H s
109 2.588962 5 H s 77 -1.941387 3 C px
79 1.688977 3 C pz 72 -1.673123 3 C s
Vector 89 Occ=0.000000D+00 E= 4.241179D-01
MO Center= -4.8D-01, 6.4D-01, 4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.856875 2 C s 129 -6.803714 6 C s
52 4.545477 2 C px 131 4.208135 6 C py
98 3.684751 4 H s 108 -3.690501 5 H s
82 -3.607348 3 C py 6 -3.418046 1 Cl s
150 3.422942 7 Cl s 79 2.901209 3 C pz
Vector 90 Occ=0.000000D+00 E= 4.269629D-01
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.466102 1 Cl s 166 8.487803 7 Cl s
47 6.668523 2 C s 125 6.637320 6 C s
6 -4.567994 1 Cl s 150 -4.528957 7 Cl s
194 -3.148021 9 H s 204 -3.126076 10 H s
131 2.725902 6 C py 129 -2.642778 6 C s
Vector 91 Occ=0.000000D+00 E= 4.347615D-01
MO Center= 3.5D-02, -4.5D-02, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.446807 3 C s 51 18.609439 2 C s
129 18.680578 6 C s 47 5.771610 2 C s
76 -5.796778 3 C s 125 5.753933 6 C s
150 -4.487353 7 Cl s 6 -4.461835 1 Cl s
184 -3.457665 8 H s 214 -3.471966 11 H s
Vector 92 Occ=0.000000D+00 E= 4.655092D-01
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.582493 6 C s 47 6.523041 2 C s
6 5.071424 1 Cl s 22 -5.087780 1 Cl s
150 -5.085606 7 Cl s 166 5.053662 7 Cl s
77 4.995125 3 C px 83 -4.372421 3 C pz
130 -4.220275 6 C px 126 3.502663 6 C px
Vector 93 Occ=0.000000D+00 E= 4.775430D-01
MO Center= -6.4D-01, 8.7D-01, 5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 36.506384 3 C s 76 19.913538 3 C s
51 -12.964912 2 C s 129 -11.601162 6 C s
47 -7.726297 2 C s 125 -7.200359 6 C s
108 -6.773421 5 H s 98 -6.631751 4 H s
72 -4.216158 3 C s 166 -3.785199 7 Cl s
Vector 94 Occ=0.000000D+00 E= 4.801424D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -33.702873 6 C s 51 33.276903 2 C s
125 -10.236009 6 C s 47 9.938248 2 C s
22 -9.254731 1 Cl s 166 9.037885 7 Cl s
52 6.976234 2 C px 184 -6.543909 8 H s
214 6.483871 11 H s 82 5.698280 3 C py
Vector 95 Occ=0.000000D+00 E= 5.110381D-01
MO Center= -1.1D-01, 1.6D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.275863 6 C s 51 -11.972787 2 C s
166 11.584914 7 Cl s 22 11.489147 1 Cl s
80 -8.173043 3 C s 131 3.831650 6 C py
54 3.739379 2 C pz 214 3.494762 11 H s
184 3.470573 8 H s 150 -2.949630 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.212760D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.568979 2 C s 129 -18.316883 6 C s
47 -10.447712 2 C s 125 10.450050 6 C s
81 4.905569 3 C px 22 -4.439556 1 Cl s
77 -4.329298 3 C px 166 4.329436 7 Cl s
130 3.781895 6 C px 52 3.169065 2 C px
Vector 97 Occ=0.000000D+00 E= 5.469496D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.523603 3 C s 47 -2.761769 2 C s
125 -2.725132 6 C s 126 2.582802 6 C px
72 -1.893778 3 C s 51 1.877122 2 C s
150 -1.880319 7 Cl s 6 -1.855917 1 Cl s
50 -1.819484 2 C pz 129 1.803786 6 C s
Vector 98 Occ=0.000000D+00 E= 5.496146D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.289930 6 C s 51 15.175118 2 C s
22 -7.438561 1 Cl s 166 7.401149 7 Cl s
6 2.776071 1 Cl s 81 2.785559 3 C px
150 -2.782173 7 Cl s 83 2.752189 3 C pz
132 -2.686527 6 C pz 54 -2.502716 2 C pz
Vector 99 Occ=0.000000D+00 E= 5.719892D-01
MO Center= -1.3D-01, 2.0D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.439693 3 C s 51 -17.580269 2 C s
129 -17.613980 6 C s 76 -12.113901 3 C s
125 3.791470 6 C s 47 3.715241 2 C s
82 -3.554082 3 C py 130 3.499190 6 C px
72 2.847299 3 C s 81 2.601162 3 C px
Vector 100 Occ=0.000000D+00 E= 5.925969D-01
MO Center= -6.7D-02, 8.0D-02, 4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.178212 2 C s 129 -7.003075 6 C s
47 -3.695855 2 C s 125 3.671543 6 C s
79 -2.384779 3 C pz 52 2.282069 2 C px
22 -2.056418 1 Cl s 166 2.047684 7 Cl s
131 1.803105 6 C py 43 1.376323 2 C s
Vector 101 Occ=0.000000D+00 E= 6.200979D-01
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.541598 6 C s 51 6.500066 2 C s
47 -2.391018 2 C s 125 2.388161 6 C s
48 -2.129216 2 C px 52 1.514856 2 C px
127 -1.466048 6 C py 22 -1.416641 1 Cl s
43 1.407894 2 C s 81 1.400868 3 C px
Vector 102 Occ=0.000000D+00 E= 6.402057D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.230949 3 C s 47 -8.931046 2 C s
125 -8.961002 6 C s 51 7.516086 2 C s
129 7.528092 6 C s 80 -7.014750 3 C s
150 3.823782 7 Cl s 6 3.803490 1 Cl s
72 -3.317549 3 C s 22 -3.089253 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.723392D-01
MO Center= 5.1D-02, -7.3D-02, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.383016 2 C s 129 -12.351826 6 C s
47 -9.521336 2 C s 125 9.480020 6 C s
6 6.356670 1 Cl s 150 -6.329194 7 Cl s
22 -4.472998 1 Cl s 166 4.462435 7 Cl s
43 2.382406 2 C s 81 2.373358 3 C px
Vector 104 Occ=0.000000D+00 E= 6.984355D-01
MO Center= 6.3D-02, -8.4D-02, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.821797 3 C s 6 -6.912307 1 Cl s
150 -6.936017 7 Cl s 72 -4.483163 3 C s
51 -3.822396 2 C s 129 -3.836046 6 C s
22 3.464361 1 Cl s 166 3.476132 7 Cl s
47 -3.069215 2 C s 125 -3.031184 6 C s
Vector 105 Occ=0.000000D+00 E= 7.843898D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.708290 2 C s 125 -5.729779 6 C s
6 -4.714309 1 Cl s 150 4.700556 7 Cl s
83 -3.124440 3 C pz 126 2.154622 6 C px
49 2.115357 2 C py 82 2.085956 3 C py
48 2.040249 2 C px 127 1.969200 6 C py
Vector 106 Occ=0.000000D+00 E= 8.048168D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.122592 3 C s 47 -6.765890 2 C s
125 -6.753460 6 C s 80 -2.641827 3 C s
78 -2.559546 3 C py 126 2.145737 6 C px
77 1.874565 3 C px 6 1.815759 1 Cl s
150 1.800572 7 Cl s 129 1.752358 6 C s
Vector 107 Occ=0.000000D+00 E= 8.380581D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.500997 2 C s 125 -5.469425 6 C s
129 -5.280072 6 C s 51 5.234324 2 C s
6 -3.379914 1 Cl s 150 3.344870 7 Cl s
52 2.394207 2 C px 214 1.801089 11 H s
184 -1.791069 8 H s 132 1.701016 6 C pz
Vector 108 Occ=0.000000D+00 E= 8.390605D-01
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.950388 3 C s 125 -5.148121 6 C s
47 -5.111048 2 C s 51 3.176502 2 C s
129 3.095518 6 C s 150 2.667230 7 Cl s
6 2.636521 1 Cl s 78 -2.446842 3 C py
48 -2.352326 2 C px 72 -2.214232 3 C s
Vector 109 Occ=0.000000D+00 E= 8.787823D-01
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.382039 2 C px 127 3.236349 6 C py
51 2.597605 2 C s 129 -2.585852 6 C s
47 2.521432 2 C s 125 -2.505615 6 C s
77 -2.393448 3 C px 78 -2.162549 3 C py
193 2.162488 9 H s 203 -2.159644 10 H s
Vector 110 Occ=0.000000D+00 E= 8.865098D-01
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.244637 3 C s 125 -3.384799 6 C s
47 -3.334246 2 C s 76 2.937449 3 C s
49 2.076420 2 C py 128 1.890355 6 C pz
51 -1.877386 2 C s 129 -1.872579 6 C s
72 -1.689425 3 C s 22 -1.441593 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.378321D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.670108 1 Cl s 47 -3.679082 2 C s
125 -3.685591 6 C s 150 3.681330 7 Cl s
128 -2.379081 6 C pz 80 -2.107646 3 C s
50 1.921795 2 C pz 129 1.516951 6 C s
51 1.487135 2 C s 121 1.414501 6 C s
Vector 112 Occ=0.000000D+00 E= 9.636861D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.538133 2 C s 125 -3.523720 6 C s
127 3.505985 6 C py 6 -2.774837 1 Cl s
77 -2.767795 3 C px 150 2.767294 7 Cl s
48 2.628938 2 C px 129 -2.525087 6 C s
51 2.506736 2 C s 50 -2.277127 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.879445D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.387841 6 C s 51 7.316826 2 C s
79 -4.721651 3 C pz 128 4.546316 6 C pz
78 3.489558 3 C py 49 -2.851634 2 C py
50 2.781236 2 C pz 22 -2.529023 1 Cl s
166 2.522799 7 Cl s 98 -2.286182 4 H s
Vector 114 Occ=0.000000D+00 E= 9.960663D-01
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.927674 3 C pz 51 -1.988684 2 C s
129 1.919803 6 C s 81 -1.688670 3 C px
78 -1.585697 3 C py 77 1.306857 3 C px
97 1.292314 4 H s 107 -1.284385 5 H s
127 1.285022 6 C py 98 1.134927 4 H s
Vector 115 Occ=0.000000D+00 E= 1.003760D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.921721 3 C s 51 -5.337381 2 C s
129 -5.279163 6 C s 76 1.656268 3 C s
22 1.564231 1 Cl s 166 1.539937 7 Cl s
184 1.518513 8 H s 214 1.504719 11 H s
78 -1.356233 3 C py 150 -1.126354 7 Cl s
Vector 116 Occ=0.000000D+00 E= 1.013265D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.702425 2 C s 125 6.686542 6 C s
76 -4.753091 3 C s 6 -3.528074 1 Cl s
150 -3.527973 7 Cl s 51 2.903512 2 C s
129 2.874263 6 C s 127 -2.585514 6 C py
43 -2.164713 2 C s 121 -2.154589 6 C s
Vector 117 Occ=0.000000D+00 E= 1.074857D+00
MO Center= -3.1D-01, 4.4D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.513907 6 C s 47 6.370959 2 C s
76 -4.791085 3 C s 80 -3.364609 3 C s
126 -3.056572 6 C px 50 2.747415 2 C pz
22 1.794739 1 Cl s 166 1.754306 7 Cl s
144 -1.736413 6 C dzz 61 -1.680776 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.078331D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.870609 2 C s 125 -5.742533 6 C s
51 2.840495 2 C s 129 -2.835150 6 C s
77 2.695367 3 C px 65 2.225599 2 C dyz
126 2.145051 6 C px 48 1.876774 2 C px
131 1.660415 6 C py 78 1.615048 3 C py
Vector 119 Occ=0.000000D+00 E= 1.098996D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.361783 2 C s 125 -8.325137 6 C s
43 -3.202952 2 C s 121 3.187705 6 C s
48 3.007770 2 C px 131 2.636565 6 C py
52 2.591844 2 C px 126 2.544604 6 C px
64 -2.476136 2 C dyy 194 2.314433 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116311D+00
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.947486 3 C s 126 3.257925 6 C px
22 -3.049166 1 Cl s 95 3.053105 3 C dzz
166 -3.044995 7 Cl s 49 -2.517098 2 C py
93 2.369926 3 C dyy 90 2.243813 3 C dxx
50 -2.037960 2 C pz 97 -1.973085 4 H s
Vector 121 Occ=0.000000D+00 E= 1.118421D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.076434 3 C py 80 -2.757319 3 C s
76 -2.542973 3 C s 63 2.389196 2 C dxz
77 -2.248835 3 C px 150 2.014559 7 Cl s
6 1.990938 1 Cl s 79 1.981104 3 C pz
139 1.861955 6 C dxx 43 1.745838 2 C s
Vector 122 Occ=0.000000D+00 E= 1.142739D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.317283 2 C s 129 -8.255190 6 C s
6 -3.608223 1 Cl s 150 3.594204 7 Cl s
126 -3.026851 6 C px 50 -2.739854 2 C pz
49 -1.847727 2 C py 83 1.848841 3 C pz
130 1.820747 6 C px 52 1.728910 2 C px
Vector 123 Occ=0.000000D+00 E= 1.197170D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.472117 2 C s 129 -4.394510 6 C s
125 -2.784136 6 C s 47 2.654265 2 C s
48 2.135803 2 C px 126 2.093394 6 C px
79 -1.814257 3 C pz 203 -1.643877 10 H s
193 1.586087 9 H s 121 1.372840 6 C s
Vector 124 Occ=0.000000D+00 E= 1.205965D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.969454 3 C s 47 5.503506 2 C s
125 5.448846 6 C s 129 -4.334679 6 C s
51 -4.252123 2 C s 61 -3.686261 2 C dxx
43 -3.457195 2 C s 121 -3.406929 6 C s
139 -3.258230 6 C dxx 94 2.942253 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.215528D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.820352 3 C px 129 -3.724890 6 C s
51 3.670668 2 C s 48 2.184607 2 C px
63 2.044070 2 C dxz 126 2.030997 6 C px
139 -2.008824 6 C dxx 6 -1.911283 1 Cl s
150 1.906589 7 Cl s 79 1.851524 3 C pz
Vector 126 Occ=0.000000D+00 E= 1.270106D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.809626 3 C s 76 3.497470 3 C s
125 -2.681810 6 C s 47 -2.664038 2 C s
98 -2.452167 4 H s 126 2.423480 6 C px
108 -2.408761 5 H s 22 -2.193577 1 Cl s
166 -2.201350 7 Cl s 49 -2.039154 2 C py
Vector 127 Occ=0.000000D+00 E= 1.278886D+00
MO Center= -2.1D-01, 3.2D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.480329 6 C s 51 5.275609 2 C s
184 -2.946656 8 H s 214 -2.948284 11 H s
183 -2.314221 8 H s 213 -2.320509 11 H s
22 -2.197373 1 Cl s 166 -2.197174 7 Cl s
190 -1.835591 8 H py 128 -1.810574 6 C pz
Vector 128 Occ=0.000000D+00 E= 1.280128D+00
MO Center= -6.8D-01, 9.0D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.313309 2 C s 125 -3.297661 6 C s
108 2.938125 5 H s 98 -2.917634 4 H s
82 2.444167 3 C py 51 2.350984 2 C s
79 -2.115630 3 C pz 129 -2.083893 6 C s
6 -2.006282 1 Cl s 81 1.958396 3 C px
Vector 129 Occ=0.000000D+00 E= 1.310895D+00
MO Center= -3.5D-01, 4.8D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 14.374747 6 C s 51 -12.777463 2 C s
125 -9.129335 6 C s 47 9.000497 2 C s
52 -3.823347 2 C px 49 3.486287 2 C py
130 -3.490582 6 C px 121 3.471126 6 C s
144 3.465055 6 C dzz 213 -3.395447 11 H s
Vector 130 Occ=0.000000D+00 E= 1.311056D+00
MO Center= -4.9D-01, 6.8D-01, 4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.816347 3 C s 51 -14.137196 2 C s
129 -12.570837 6 C s 76 -3.943526 3 C s
72 3.757966 3 C s 43 -2.939023 2 C s
121 -2.546673 6 C s 93 2.526114 3 C dyy
90 2.439679 3 C dxx 95 2.247968 3 C dzz
Vector 131 Occ=0.000000D+00 E= 1.356316D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.712614 2 C s 129 -8.613355 6 C s
47 8.421143 2 C s 125 -8.388907 6 C s
22 -3.328559 1 Cl s 166 3.326724 7 Cl s
97 2.724481 4 H s 107 -2.711814 5 H s
184 -2.224691 8 H s 214 2.219516 11 H s
Vector 132 Occ=0.000000D+00 E= 1.372698D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.412272 3 C s 47 -12.362475 2 C s
125 -12.393893 6 C s 80 7.957055 3 C s
72 -7.699019 3 C s 95 -6.058249 3 C dzz
93 -5.763354 3 C dyy 90 -5.475228 3 C dxx
43 3.609647 2 C s 121 3.605217 6 C s
Vector 133 Occ=0.000000D+00 E= 1.411709D+00
MO Center= -5.6D-01, 7.7D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.464360 3 C s 93 -2.850520 3 C dyy
64 -2.380784 2 C dyy 92 2.308172 3 C dxz
141 2.272738 6 C dxz 90 -2.226494 3 C dxx
72 -2.155477 3 C s 94 -2.083025 3 C dyz
47 1.895882 2 C s 80 1.894065 3 C s
Vector 134 Occ=0.000000D+00 E= 1.414802D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.701297 2 C s 129 -13.699330 6 C s
22 -3.546093 1 Cl s 166 3.530129 7 Cl s
97 -3.403863 4 H s 107 3.399033 5 H s
184 -2.826103 8 H s 214 2.836316 11 H s
47 2.616529 2 C s 125 -2.580401 6 C s
Vector 135 Occ=0.000000D+00 E= 1.461219D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.059563 3 C s 76 7.864148 3 C s
51 6.341759 2 C s 129 6.286746 6 C s
72 -3.176154 3 C s 95 -3.173853 3 C dzz
64 2.817718 2 C dyy 91 2.774430 3 C dxy
43 2.698649 2 C s 121 2.709452 6 C s
Vector 136 Occ=0.000000D+00 E= 1.476253D+00
MO Center= -9.6D-02, 1.3D-01, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.735958 2 C s 125 -7.667927 6 C s
61 -4.086872 2 C dxx 6 3.338027 1 Cl s
150 -3.349736 7 Cl s 193 3.307723 9 H s
203 -3.289113 10 H s 43 -3.263670 2 C s
121 3.227230 6 C s 142 2.837370 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.508715D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -9.889617 3 C s 76 9.662977 3 C s
72 -6.227978 3 C s 47 -5.922193 2 C s
125 -5.948844 6 C s 93 -3.909668 3 C dyy
78 -3.645269 3 C py 95 -3.661185 3 C dzz
97 3.559225 4 H s 107 3.567199 5 H s
Vector 138 Occ=0.000000D+00 E= 1.618132D+00
MO Center= 2.0D-01, -2.6D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.115226 1 Cl s 150 12.131216 7 Cl s
22 -7.565647 1 Cl s 166 -7.577744 7 Cl s
51 4.428483 2 C s 129 4.443430 6 C s
80 3.955080 3 C s 37 -3.777352 1 Cl dzz
179 -3.752650 7 Cl dyy 181 -3.732157 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.654300D+00
MO Center= 1.9D-01, -2.7D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.705238 1 Cl s 150 -11.688564 7 Cl s
22 -5.445937 1 Cl s 166 5.437132 7 Cl s
51 5.090354 2 C s 129 -5.073935 6 C s
47 -4.981267 2 C s 125 4.991608 6 C s
37 -3.564747 1 Cl dzz 179 3.531903 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.111313D+00
MO Center= 2.5D-01, -3.1D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.159639 3 C s 162 -1.380067 7 Cl pz
17 -1.293301 1 Cl py 159 1.209296 7 Cl pz
14 1.143411 1 Cl py 76 1.001608 3 C s
22 -0.911584 1 Cl s 166 -0.898450 7 Cl s
165 0.886391 7 Cl pz 16 0.817915 1 Cl px
Vector 141 Occ=0.000000D+00 E= 2.116399D+00
MO Center= 1.9D-01, -2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.519663 1 Cl py 14 -1.344188 1 Cl py
47 1.301312 2 C s 125 -1.288491 6 C s
162 -1.153787 7 Cl pz 159 1.027135 7 Cl pz
20 -0.984821 1 Cl py 160 0.948160 7 Cl px
185 0.898471 8 H s 215 -0.873052 11 H s
Vector 142 Occ=0.000000D+00 E= 2.152513D+00
MO Center= 2.1D-01, -3.1D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.337950 3 C s 166 -2.593380 7 Cl s
22 -2.554641 1 Cl s 76 -1.700871 3 C s
54 -1.180817 2 C pz 160 -1.172784 7 Cl px
157 1.018646 7 Cl px 72 0.954440 3 C s
82 -0.929175 3 C py 16 0.892727 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.155508D+00
MO Center= 2.5D-01, -3.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.891907 2 C s 129 -2.876796 6 C s
16 -1.470553 1 Cl px 185 -1.357416 8 H s
215 1.348980 11 H s 13 1.268296 1 Cl px
161 -1.135001 7 Cl py 22 -1.112407 1 Cl s
166 1.049484 7 Cl s 19 0.980568 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.181737D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.697587 3 C s 129 -1.649749 6 C s
51 -1.636710 2 C s 22 -1.257443 1 Cl s
166 -1.258701 7 Cl s 76 -1.149742 3 C s
16 0.912689 1 Cl px 195 0.852492 9 H s
205 0.850191 10 H s 172 0.822718 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.200963D+00
MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.637386 2 C s 129 -2.601556 6 C s
82 1.227768 3 C py 83 -1.223931 3 C pz
99 -0.919854 4 H s 109 0.923087 5 H s
108 0.878350 5 H s 98 -0.873100 4 H s
79 -0.818941 3 C pz 27 0.791842 1 Cl dxy
Vector 146 Occ=0.000000D+00 E= 2.231800D+00
MO Center= 2.4D-01, -3.2D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.693480 2 C s 125 -2.655728 6 C s
6 -1.052118 1 Cl s 150 1.042934 7 Cl s
43 -0.983191 2 C s 121 0.970808 6 C s
27 -0.896734 1 Cl dxy 171 0.850700 7 Cl dxy
172 0.837698 7 Cl dxz 61 -0.798406 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.233621D+00
MO Center= 2.2D-01, -2.9D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.942210 3 C s 76 2.481614 3 C s
125 -1.983894 6 C s 47 -1.867295 2 C s
18 -1.368012 1 Cl pz 161 -1.314714 7 Cl py
72 -1.109978 3 C s 15 1.000887 1 Cl pz
158 0.978901 7 Cl py 93 -0.840737 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.245171D+00
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.295427 3 C s 76 7.309358 3 C s
47 -3.749990 2 C s 129 -3.712320 6 C s
51 -3.690859 2 C s 125 -3.707049 6 C s
72 -2.038862 3 C s 27 1.233117 1 Cl dxy
126 1.235937 6 C px 93 -1.130136 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.290090D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.529418 2 C s 129 -2.520345 6 C s
22 -1.597138 1 Cl s 166 1.592814 7 Cl s
18 1.375011 1 Cl pz 131 1.269216 6 C py
15 -1.006794 1 Cl pz 52 0.975596 2 C px
161 -0.854670 7 Cl py 54 -0.836036 2 C pz
Vector 150 Occ=0.000000D+00 E= 2.320342D+00
MO Center= 1.1D-01, -1.5D-01, -9.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.375510 2 C s 129 -2.379938 6 C s
83 -1.237238 3 C pz 82 1.157647 3 C py
125 0.997974 6 C s 47 -0.992051 2 C s
99 -0.948412 4 H s 109 0.950758 5 H s
183 0.897367 8 H s 213 -0.901066 11 H s
Vector 151 Occ=0.000000D+00 E= 2.344192D+00
MO Center= 2.1D-01, -2.8D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.727547 6 C s 51 2.681094 2 C s
52 1.766814 2 C px 132 1.395147 6 C pz
185 -1.041649 8 H s 215 1.043986 11 H s
131 1.027074 6 C py 184 -1.023653 8 H s
214 1.027591 11 H s 48 0.913210 2 C px
Vector 152 Occ=0.000000D+00 E= 2.362460D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.266557 3 C s 80 4.377517 3 C s
51 -3.445298 2 C s 129 -3.420784 6 C s
72 -2.276315 3 C s 47 -1.803339 2 C s
125 -1.792948 6 C s 78 -1.619926 3 C py
95 -1.399816 3 C dzz 93 -1.311129 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.409285D+00
MO Center= 6.3D-02, -8.3D-02, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.960480 3 C s 76 -2.869071 3 C s
51 -2.766452 2 C s 129 -2.746519 6 C s
125 2.030736 6 C s 47 2.010927 2 C s
6 -1.241131 1 Cl s 150 -1.240473 7 Cl s
34 -1.063152 1 Cl dxz 131 -1.053977 6 C py
Vector 154 Occ=0.000000D+00 E= 2.523589D+00
MO Center= 5.3D-02, -8.4D-02, -6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.369962 1 Cl s 150 -4.333673 7 Cl s
47 -3.259326 2 C s 125 3.229098 6 C s
51 -2.852373 2 C s 129 2.802704 6 C s
50 1.786471 2 C pz 127 -1.449112 6 C py
185 1.282842 8 H s 215 -1.278671 11 H s
Vector 155 Occ=0.000000D+00 E= 2.539478D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.599476 7 Cl s 6 4.558204 1 Cl s
129 -3.336045 6 C s 51 -3.311506 2 C s
76 -2.661301 3 C s 22 1.700743 1 Cl s
166 1.702048 7 Cl s 50 1.693495 2 C pz
127 1.312162 6 C py 35 -1.253212 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.592828D+00
MO Center= -1.7D-01, 2.4D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.297626 3 C s 193 3.031689 9 H s
203 2.921831 10 H s 80 -1.720311 3 C s
48 1.456098 2 C px 72 -1.262899 3 C s
213 -1.197427 11 H s 150 -1.165603 7 Cl s
127 -1.142233 6 C py 199 1.107675 9 H px
Vector 157 Occ=0.000000D+00 E= 2.600902D+00
MO Center= -2.2D-01, 2.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.166878 6 C s 47 4.126199 2 C s
6 -2.375329 1 Cl s 183 -2.316661 8 H s
150 2.262830 7 Cl s 213 2.217173 11 H s
78 1.494218 3 C py 79 -1.432611 3 C pz
203 1.399054 10 H s 97 -1.293525 4 H s
Vector 158 Occ=0.000000D+00 E= 2.646054D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.115547 3 C s 51 -6.077932 2 C s
129 -6.077488 6 C s 76 -5.055069 3 C s
47 3.320990 2 C s 125 3.335012 6 C s
97 2.840924 4 H s 107 2.841724 5 H s
183 -2.707431 8 H s 213 -2.719046 11 H s
Vector 159 Occ=0.000000D+00 E= 2.702201D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.897694 2 C s 129 -5.878929 6 C s
193 2.900148 9 H s 203 -2.885416 10 H s
48 2.453142 2 C px 125 -2.413591 6 C s
47 2.380738 2 C s 107 2.296275 5 H s
97 -2.280274 4 H s 43 -1.850895 2 C s
Vector 160 Occ=0.000000D+00 E= 2.762466D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.001162 6 C s 51 1.915203 2 C s
97 1.810489 4 H s 107 1.755343 5 H s
47 -1.739981 2 C s 80 1.744441 3 C s
125 -1.670643 6 C s 183 1.596118 8 H s
213 1.561496 11 H s 193 1.488147 9 H s
Vector 161 Occ=0.000000D+00 E= 2.773423D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.785425 3 C pz 107 -1.631268 5 H s
97 1.568225 4 H s 6 1.488957 1 Cl s
150 -1.482589 7 Cl s 203 -1.314831 10 H s
193 1.254811 9 H s 51 -1.140866 2 C s
125 1.135197 6 C s 129 1.065790 6 C s
Vector 162 Occ=0.000000D+00 E= 2.808385D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.367177 2 C s 129 -3.375557 6 C s
47 3.124981 2 C s 48 3.115627 2 C px
125 -3.125796 6 C s 193 2.745421 9 H s
203 -2.742960 10 H s 127 2.438500 6 C py
97 2.269877 4 H s 213 2.267294 11 H s
Vector 163 Occ=0.000000D+00 E= 2.892017D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.361993 3 C s 193 -1.990285 9 H s
203 -1.994585 10 H s 47 1.741339 2 C s
125 1.747149 6 C s 51 -1.330342 2 C s
129 -1.323806 6 C s 98 -0.688571 4 H s
108 -0.687777 5 H s 59 -0.644980 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.065303D+00
MO Center= -3.1D-01, 5.4D-01, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.103598 5 H s 97 2.045988 4 H s
79 2.033983 3 C pz 203 1.906337 10 H s
193 -1.888606 9 H s 128 -1.430714 6 C pz
48 -1.264800 2 C px 132 1.226831 6 C pz
52 1.174814 2 C px 78 -1.169006 3 C py
Vector 165 Occ=0.000000D+00 E= 3.068776D+00
MO Center= -3.8D-01, 4.1D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.148123 8 H s 213 2.072224 11 H s
76 -1.373709 3 C s 128 1.119319 6 C pz
141 1.065816 6 C dxz 51 1.040179 2 C s
129 0.976633 6 C s 52 0.907972 2 C px
22 -0.892136 1 Cl s 166 -0.895000 7 Cl s
Vector 166 Occ=0.000000D+00 E= 3.133902D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.718946 3 C s 47 -3.285442 2 C s
125 -3.262366 6 C s 80 3.139027 3 C s
51 -1.975992 2 C s 129 -1.954782 6 C s
97 1.441382 4 H s 107 1.423880 5 H s
78 -1.411710 3 C py 126 1.245185 6 C px
Vector 167 Occ=0.000000D+00 E= 3.146580D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.762885 2 C pz 125 -1.651673 6 C s
47 1.625208 2 C s 77 1.479640 3 C px
126 1.367262 6 C px 78 1.096316 3 C py
82 -1.011890 3 C py 18 0.966347 1 Cl pz
81 -0.966021 3 C px 128 0.959164 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.184315D+00
MO Center= -3.3D-01, 4.3D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.767521 6 C py 18 -1.365645 1 Cl pz
48 1.335111 2 C px 213 1.309288 11 H s
183 -1.270676 8 H s 49 -1.259119 2 C py
77 -1.262161 3 C px 6 -1.233390 1 Cl s
79 -1.230399 3 C pz 150 1.203686 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.190256D+00
MO Center= -1.9D-01, 2.9D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.079443 3 C s 51 -1.904069 2 C s
129 -1.886853 6 C s 50 -1.719176 2 C pz
46 -1.517363 2 C pz 18 -1.365597 1 Cl pz
121 -1.241027 6 C s 80 1.222548 3 C s
43 -1.210991 2 C s 127 -1.194128 6 C py
Vector 170 Occ=0.000000D+00 E= 3.266535D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.032857 2 C s 125 -3.986427 6 C s
43 -2.584249 2 C s 121 2.572265 6 C s
203 -2.561102 10 H s 193 2.539580 9 H s
183 2.313643 8 H s 213 -2.291962 11 H s
61 -2.171077 2 C dxx 126 2.032155 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275415D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.034076 3 C s 80 -2.904865 3 C s
129 2.622830 6 C s 51 2.589059 2 C s
125 -2.514307 6 C s 47 -2.422291 2 C s
78 -1.506464 3 C py 193 1.341763 9 H s
62 -1.301662 2 C dxy 203 1.291999 10 H s
Vector 172 Occ=0.000000D+00 E= 3.308655D+00
MO Center= -2.9D-01, 3.7D-01, 2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.814822 2 C s 125 -1.801256 6 C s
51 -1.632426 2 C s 129 1.423701 6 C s
65 1.154141 2 C dyz 140 1.096056 6 C dxy
137 1.008657 6 C dyz 143 -0.879747 6 C dyz
59 -0.870337 2 C dyz 62 -0.814250 2 C dxy
Vector 173 Occ=0.000000D+00 E= 3.310933D+00
MO Center= -3.5D-01, 5.0D-01, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.378088 3 C s 129 -2.900206 6 C s
51 -2.817141 2 C s 126 -1.347326 6 C px
76 -1.149435 3 C s 94 -1.151269 3 C dyz
62 1.025176 2 C dxy 48 1.018406 2 C px
72 -0.881336 3 C s 141 -0.859681 6 C dxz
Vector 174 Occ=0.000000D+00 E= 3.337335D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.056345 2 C s 129 -4.055917 6 C s
79 -2.223870 3 C pz 49 -1.483351 2 C py
141 -1.385678 6 C dxz 81 1.301008 3 C px
62 -1.247393 2 C dxy 126 -1.171155 6 C px
203 1.164621 10 H s 193 -1.152362 9 H s
Vector 175 Occ=0.000000D+00 E= 3.384733D+00
MO Center= -5.4D-01, 7.2D-01, 4.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.302070 2 C s 129 -4.297766 6 C s
77 -2.555969 3 C px 193 2.074524 9 H s
203 -2.039089 10 H s 79 -2.012631 3 C pz
81 1.778969 3 C px 125 1.729922 6 C s
47 -1.694466 2 C s 49 -1.574364 2 C py
Vector 176 Occ=0.000000D+00 E= 3.393924D+00
MO Center= -3.6D-01, 5.3D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.563342 3 C s 213 2.270510 11 H s
183 2.206385 8 H s 76 1.876920 3 C s
72 -1.758738 3 C s 107 1.706674 5 H s
97 1.663311 4 H s 128 1.547439 6 C pz
95 -1.401370 3 C dzz 124 1.312388 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.401197D+00
MO Center= -5.9D-01, 7.9D-01, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.670953 3 C px 47 2.629668 2 C s
125 -2.634056 6 C s 183 -2.416477 8 H s
213 2.387653 11 H s 78 2.120794 3 C py
48 1.683014 2 C px 94 -1.468051 3 C dyz
128 1.405715 6 C pz 97 -1.389145 4 H s
Vector 178 Occ=0.000000D+00 E= 3.420423D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.261318 3 C s 126 1.975789 6 C px
92 1.867031 3 C dxz 49 -1.711936 2 C py
65 -1.544176 2 C dyz 47 -1.534712 2 C s
125 -1.498512 6 C s 51 1.373821 2 C s
129 1.336819 6 C s 45 -1.247915 2 C py
Vector 179 Occ=0.000000D+00 E= 3.485637D+00
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.773543 3 C dxy 80 2.063965 3 C s
47 -1.752438 2 C s 125 -1.749004 6 C s
76 1.667217 3 C s 85 -1.501924 3 C dxy
140 1.481833 6 C dxy 94 -1.372521 3 C dyz
65 -1.274655 2 C dyz 126 1.067674 6 C px
Vector 180 Occ=0.000000D+00 E= 3.492578D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.343842 3 C dxz 97 -2.319864 4 H s
107 -2.290177 5 H s 72 2.171683 3 C s
93 1.702908 3 C dyy 76 1.491193 3 C s
193 -1.427082 9 H s 203 -1.430842 10 H s
43 1.352570 2 C s 121 1.353802 6 C s
Vector 181 Occ=0.000000D+00 E= 3.551200D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.615919 2 C s 129 -3.616360 6 C s
47 -1.838492 2 C s 125 1.824578 6 C s
203 -1.691694 10 H s 193 1.652245 9 H s
63 -1.509416 2 C dxz 140 1.400476 6 C dxy
141 1.297445 6 C dxz 143 1.299834 6 C dyz
Vector 182 Occ=0.000000D+00 E= 3.563691D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.745149 5 H s 97 3.708908 4 H s
51 2.792617 2 C s 129 -2.769447 6 C s
75 2.567446 3 C pz 47 -2.200109 2 C s
125 2.178467 6 C s 92 -2.166510 3 C dxz
93 -1.920911 3 C dyy 79 1.863426 3 C pz
Vector 183 Occ=0.000000D+00 E= 3.586314D+00
MO Center= -3.7D-01, 4.9D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.014789 9 H s 203 2.958256 10 H s
95 -2.363681 3 C dzz 61 -2.249227 2 C dxx
94 2.234306 3 C dyz 72 -2.066257 3 C s
76 1.884705 3 C s 143 -1.856332 6 C dyz
48 1.817222 2 C px 141 -1.688450 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.682421D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.435876 3 C s 51 -4.767229 2 C s
129 -4.760996 6 C s 122 -1.130127 6 C px
98 -1.106952 4 H s 108 -1.108655 5 H s
91 -1.056174 3 C dxy 130 1.006735 6 C px
74 0.940387 3 C py 45 0.926959 2 C py
Vector 185 Occ=0.000000D+00 E= 3.737655D+00
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.005361 6 C s 51 1.993020 2 C s
125 -1.632510 6 C s 47 1.623085 2 C s
48 1.448936 2 C px 128 1.332966 6 C pz
52 1.239505 2 C px 79 -1.170558 3 C pz
6 -1.123880 1 Cl s 150 1.119902 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.766680D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.325471 3 C s 129 -1.964559 6 C s
51 -1.951690 2 C s 76 1.515156 3 C s
47 -0.830915 2 C s 125 -0.825772 6 C s
57 -0.583801 2 C dxz 63 0.579719 2 C dxz
166 0.559684 7 Cl s 22 0.556144 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.778871D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.954287 2 C s 125 -0.950158 6 C s
141 -0.781318 6 C dxz 62 0.685746 2 C dxy
79 -0.625037 3 C pz 140 -0.604096 6 C dxy
124 -0.552744 6 C pz 64 -0.531347 2 C dyy
6 -0.522274 1 Cl s 150 0.523851 7 Cl s
Vector 188 Occ=0.000000D+00 E= 3.825285D+00
MO Center= -6.1D-01, 8.5D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.315249 3 C s 129 -2.433272 6 C s
51 -2.408948 2 C s 76 -1.511005 3 C s
97 -1.135833 4 H s 107 -1.136410 5 H s
78 1.126423 3 C py 72 1.071971 3 C s
108 -0.958095 5 H s 95 0.946727 3 C dzz
Vector 189 Occ=0.000000D+00 E= 3.839915D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.339090 3 C pz 193 -1.083930 9 H s
203 1.080502 10 H s 78 -1.047766 3 C py
98 1.049697 4 H s 108 -1.034640 5 H s
79 1.001580 3 C pz 61 0.887461 2 C dxx
43 0.825471 2 C s 121 -0.827919 6 C s
Vector 190 Occ=0.000000D+00 E= 3.869886D+00
MO Center= -6.8D-01, 9.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.282006 3 C s 129 -2.061428 6 C s
51 -2.032544 2 C s 72 0.818735 3 C s
97 -0.784173 4 H s 107 -0.778440 5 H s
82 -0.654387 3 C py 6 -0.636930 1 Cl s
150 -0.638685 7 Cl s 95 0.600617 3 C dzz
Vector 191 Occ=0.000000D+00 E= 3.921248D+00
MO Center= -3.1D-01, 4.4D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.712027 2 C s 129 -2.679336 6 C s
79 -1.407987 3 C pz 47 -1.335245 2 C s
125 1.319395 6 C s 6 1.192124 1 Cl s
150 -1.189644 7 Cl s 127 -1.048617 6 C py
49 -1.024638 2 C py 48 -0.936286 2 C px
Vector 192 Occ=0.000000D+00 E= 3.941510D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.710824 2 C s 129 -2.689055 6 C s
50 -1.144745 2 C pz 127 0.930727 6 C py
81 0.911659 3 C px 82 0.897564 3 C py
77 -0.775381 3 C px 130 0.708251 6 C px
108 0.692323 5 H s 126 -0.695613 6 C px
Vector 193 Occ=0.000000D+00 E= 3.946521D+00
MO Center= -3.3D-01, 4.2D-01, 2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.908074 3 C s 50 -1.403128 2 C pz
72 -1.161445 3 C s 127 -0.975467 6 C py
166 -0.868977 7 Cl s 22 -0.860548 1 Cl s
125 -0.852793 6 C s 6 -0.847997 1 Cl s
93 -0.848568 3 C dyy 47 -0.820639 2 C s
Vector 194 Occ=0.000000D+00 E= 4.030993D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.716272 3 C s 47 -2.610220 2 C s
125 -2.613482 6 C s 80 1.409075 3 C s
126 1.237779 6 C px 48 -1.115653 2 C px
78 -1.115770 3 C py 72 -1.093842 3 C s
93 -0.809003 3 C dyy 77 0.800310 3 C px
Vector 195 Occ=0.000000D+00 E= 4.043141D+00
MO Center= -5.1D-01, 6.8D-01, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.985927 2 C s 129 -3.980575 6 C s
166 1.386364 7 Cl s 22 -1.378714 1 Cl s
193 -1.366428 9 H s 203 1.369902 10 H s
47 1.296566 2 C s 125 -1.254442 6 C s
122 -1.158798 6 C px 77 -1.120926 3 C px
Vector 196 Occ=0.000000D+00 E= 4.088330D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.883827 2 C s 129 -3.882758 6 C s
22 -1.864829 1 Cl s 166 1.862805 7 Cl s
47 1.497047 2 C s 125 -1.503403 6 C s
150 -1.156097 7 Cl s 6 1.143246 1 Cl s
73 -1.068921 3 C px 184 -0.972279 8 H s
Vector 197 Occ=0.000000D+00 E= 4.128086D+00
MO Center= -6.0D-01, 8.2D-01, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.489122 3 C s 80 3.420832 3 C s
78 -1.536785 3 C py 72 -1.500294 3 C s
95 -1.137423 3 C dzz 77 1.122422 3 C px
79 -0.997674 3 C pz 51 -0.908162 2 C s
6 -0.895758 1 Cl s 150 -0.895534 7 Cl s
Vector 198 Occ=0.000000D+00 E= 4.315664D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.768474 1 Cl s 150 5.776977 7 Cl s
51 4.009395 2 C s 129 4.007867 6 C s
22 -3.910576 1 Cl s 166 -3.913179 7 Cl s
5 2.804737 1 Cl s 149 2.808465 7 Cl s
37 -2.199806 1 Cl dzz 179 -2.162992 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391843D+00
MO Center= 2.3D-01, -3.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.659860 1 Cl s 150 -8.630374 7 Cl s
5 4.708444 1 Cl s 149 -4.692773 7 Cl s
32 -3.249273 1 Cl dxx 35 -3.233189 1 Cl dyy
176 3.233569 7 Cl dxx 181 3.200416 7 Cl dzz
37 -3.159307 1 Cl dzz 179 3.174765 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.397098D+00
MO Center= -1.4D-03, 7.7D-03, 9.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.638649 1 Cl s 150 6.668119 7 Cl s
5 3.525691 1 Cl s 149 3.542172 7 Cl s
32 -2.501694 1 Cl dxx 35 -2.500208 1 Cl dyy
176 -2.498717 7 Cl dxx 181 -2.453485 7 Cl dzz
179 -2.427881 7 Cl dyy 37 -2.346249 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.633499D+00
MO Center= -2.8D-01, 4.0D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.493158 6 C s 51 5.462510 2 C s
22 -1.936895 1 Cl s 166 1.935796 7 Cl s
73 1.399744 3 C px 122 1.136971 6 C px
184 -1.036040 8 H s 214 1.037156 11 H s
45 0.974961 2 C py 77 0.966078 3 C px
Vector 202 Occ=0.000000D+00 E= 4.733374D+00
MO Center= -5.0D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715299 3 C s 51 -3.709309 2 C s
129 -3.670962 6 C s 76 -1.828376 3 C s
72 1.452710 3 C s 125 1.370317 6 C s
47 1.363189 2 C s 90 1.172971 3 C dxx
93 1.000025 3 C dyy 95 0.941323 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.849267D+00
MO Center= 1.1D-01, 5.1D-01, 2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.598727 2 C s 129 -1.298115 6 C s
52 1.166961 2 C px 131 0.916374 6 C py
214 0.900809 11 H s 213 -0.878641 11 H s
124 -0.859213 6 C pz 132 0.842991 6 C pz
183 0.790962 8 H s 204 -0.750568 10 H s
Vector 204 Occ=0.000000D+00 E= 4.851945D+00
MO Center= -7.0D-01, 3.0D-01, 2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.603029 3 C s 129 -1.238694 6 C s
76 -1.181029 3 C s 44 -1.126882 2 C px
72 1.089688 3 C s 93 0.943845 3 C dyy
193 -0.947507 9 H s 203 -0.873185 10 H s
51 -0.852600 2 C s 22 -0.822909 1 Cl s
Vector 205 Occ=0.000000D+00 E= 4.929256D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.260414 2 C s 129 -2.258402 6 C s
75 1.236102 3 C pz 82 1.174582 3 C py
97 1.088147 4 H s 107 -1.088134 5 H s
83 -1.058029 3 C pz 98 -1.016922 4 H s
108 1.017627 5 H s 112 0.875075 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.588459D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.345987 2 C s 125 -6.345072 6 C s
43 4.224502 2 C s 121 -4.212169 6 C s
55 -2.262307 2 C dxx 58 -2.269495 2 C dyy
60 -2.273323 2 C dzz 136 2.267787 6 C dyy
138 2.268886 6 C dzz 133 2.253631 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.602172D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.375432 6 C s 47 4.344238 2 C s
121 4.165440 6 C s 43 4.143989 2 C s
76 3.135728 3 C s 72 3.040918 3 C s
133 -2.072963 6 C dxx 55 -2.041697 2 C dxx
58 -2.049029 2 C dyy 60 -2.041200 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.672325D+00
MO Center= -6.1D-01, 8.2D-01, 5.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.803479 3 C s 72 5.226402 3 C s
47 -3.878640 2 C s 125 -3.839904 6 C s
87 -2.860274 3 C dyy 89 -2.866588 3 C dzz
84 -2.830696 3 C dxx 95 -2.691352 3 C dzz
93 -2.634389 3 C dyy 90 -2.558895 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415593D+01
MO Center= 2.6D-01, -3.5D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.790103 7 Cl s 6 3.752650 1 Cl s
149 3.421980 7 Cl s 5 3.387837 1 Cl s
147 -2.233756 7 Cl s 3 -2.211756 1 Cl s
170 -1.863638 7 Cl dxx 173 -1.863583 7 Cl dyy
175 -1.864051 7 Cl dzz 26 -1.843351 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416950D+01
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.799598 1 Cl s 150 -3.761917 7 Cl s
5 3.475412 1 Cl s 149 -3.441712 7 Cl s
3 -2.233898 1 Cl s 147 2.211898 7 Cl s
26 -1.873563 1 Cl dxx 29 -1.875642 1 Cl dyy
31 -1.879168 1 Cl dzz 170 1.856695 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.580787D+01
MO Center= 2.6D-01, -3.4D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.123513 7 Cl pz 153 2.106542 7 Cl pz
11 2.094632 1 Cl py 8 2.077786 1 Cl py
159 -1.513556 7 Cl pz 14 -1.491895 1 Cl py
10 -1.218628 1 Cl px 7 -1.208920 1 Cl px
154 -0.916394 7 Cl px 151 -0.908933 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585472D+01
MO Center= 2.4D-01, -3.4D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.363651 1 Cl py 8 2.345515 1 Cl py
156 -1.879497 7 Cl pz 153 -1.865178 7 Cl pz
14 -1.687880 1 Cl py 154 1.458708 7 Cl px
151 1.447425 7 Cl px 159 1.342882 7 Cl pz
157 -1.040991 7 Cl px 17 0.926140 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597867D+01
MO Center= 2.6D-01, -3.5D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.343392 1 Cl px 7 2.328132 1 Cl px
13 -1.690508 1 Cl px 154 1.679445 7 Cl px
151 1.668333 7 Cl px 155 1.599323 7 Cl py
152 1.589020 7 Cl py 157 -1.210148 7 Cl px
158 -1.154924 7 Cl py 129 0.969822 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600548D+01
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.937763 3 C s 10 2.076436 1 Cl px
154 -2.077336 7 Cl px 7 2.063313 1 Cl px
151 -2.064041 7 Cl px 13 -1.499608 1 Cl px
157 1.498401 7 Cl px 11 1.255013 1 Cl py
8 1.246943 1 Cl py 155 -1.212142 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.693610D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.468068 1 Cl pz 12 2.461901 1 Cl pz
152 2.021912 7 Cl py 155 2.016763 7 Cl py
15 -1.926056 1 Cl pz 158 -1.579283 7 Cl py
18 1.434434 1 Cl pz 153 -1.184212 7 Cl pz
156 -1.181164 7 Cl pz 161 1.182785 7 Cl py
Vector 216 Occ=0.000000D+00 E= 2.724829D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.536097 1 Cl pz 12 2.523657 1 Cl pz
47 -2.115568 2 C s 125 2.114032 6 C s
15 -2.008347 1 Cl pz 152 -1.856076 7 Cl py
155 -1.846678 7 Cl py 18 1.544435 1 Cl pz
158 1.473595 7 Cl py 153 1.367442 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477431D+01
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.726897 3 C s 47 4.078231 2 C s
125 4.089121 6 C s 72 3.717720 3 C s
43 3.367819 2 C s 121 3.371097 6 C s
68 -2.803276 3 C s 39 -2.489541 2 C s
117 -2.493762 6 C s 90 -1.834058 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.495446D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.497769 2 C s 125 -7.500058 6 C s
43 3.538288 2 C s 121 -3.535427 6 C s
39 -3.191067 2 C s 117 3.190773 6 C s
61 -2.446669 2 C dxx 142 2.404580 6 C dyy
66 -2.271311 2 C dzz 144 2.231431 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.546111D+01
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.709091 3 C s 47 -5.710307 2 C s
125 -5.695578 6 C s 72 3.688974 3 C s
68 -3.572180 3 C s 95 -2.727667 3 C dzz
93 -2.661381 3 C dyy 90 -2.596276 3 C dxx
80 2.263272 3 C s 87 -2.188229 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211366D+02
MO Center= 2.7D-01, -3.5D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.408149 7 Cl s 2 1.390486 1 Cl s
147 -1.256373 7 Cl s 3 -1.240611 1 Cl s
145 -1.106661 7 Cl s 1 -1.092781 1 Cl s
150 0.854466 7 Cl s 6 0.843762 1 Cl s
149 0.766584 7 Cl s 5 0.756835 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211481D+02
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.408239 1 Cl s 146 -1.390577 7 Cl s
3 -1.256812 1 Cl s 147 1.241053 7 Cl s
1 -1.106680 1 Cl s 145 1.092799 7 Cl s
6 0.853787 1 Cl s 150 -0.842993 7 Cl s
5 0.778647 1 Cl s 149 -0.769034 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019707D+02
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019706D+02
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050184D+01
MO Center= 8.2D-01, 8.3D-01, 6.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565136 6 C s 117 0.455340 6 C s
125 0.057660 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050168D+01
MO Center= -1.3D+00, -1.7D-01, -2.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565135 2 C s 39 0.455338 2 C s
47 0.057580 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044546D+01
MO Center= -6.9D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565124 3 C s 68 0.455104 3 C s
76 0.064446 3 C s
Vector 6 Occ=1.000000D+00 E=-9.777829D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609972 7 Cl s 147 0.503232 7 Cl s
146 -0.328075 7 Cl s 145 -0.121794 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777727D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609972 1 Cl s 3 0.503232 1 Cl s
2 -0.328075 1 Cl s 1 -0.121794 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513270D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.012522 7 Cl py 153 -0.589014 7 Cl pz
151 -0.378871 7 Cl px 155 0.271871 7 Cl py
156 -0.158155 7 Cl pz 154 -0.101731 7 Cl px
158 0.044332 7 Cl py 159 -0.025767 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513165D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.190146 1 Cl pz 12 0.319564 1 Cl pz
7 -0.304844 1 Cl px 10 -0.081853 1 Cl px
8 -0.079395 1 Cl py 15 0.052093 1 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.505324D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.062285 7 Cl pz 152 0.622638 7 Cl py
156 0.285207 7 Cl pz 155 0.167169 7 Cl py
159 0.046237 7 Cl pz 158 0.027112 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505223D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.989880 1 Cl px 8 -0.702639 1 Cl py
10 0.265767 1 Cl px 9 0.206688 1 Cl pz
11 -0.188650 1 Cl py 12 0.055491 1 Cl pz
13 0.043085 1 Cl px 14 -0.030599 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503733D+00
MO Center= 1.4D+00, -6.3D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.171905 7 Cl px 152 0.321021 7 Cl py
154 0.314578 7 Cl px 153 -0.201971 7 Cl pz
155 0.086172 7 Cl py 156 -0.054217 7 Cl pz
157 0.050158 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503631D+00
MO Center= -8.6D-01, -5.6D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.008404 1 Cl py 7 0.666134 1 Cl px
11 0.270690 1 Cl py 9 0.237891 1 Cl pz
10 0.178811 1 Cl px 12 0.063857 1 Cl pz
14 0.043174 1 Cl py 13 0.028493 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.124991D+00
MO Center= -3.7D-02, 5.2D-02, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.367037 1 Cl s 149 0.367332 7 Cl s
43 0.204623 2 C s 121 0.204695 6 C s
4 -0.201044 1 Cl s 148 -0.201192 7 Cl s
72 0.161479 3 C s 6 0.114610 1 Cl s
150 0.114660 7 Cl s 3 -0.109459 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.098050D+00
MO Center= 1.1D-01, -1.5D-01, -9.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.450459 1 Cl s 149 -0.450700 7 Cl s
4 -0.246408 1 Cl s 148 0.246536 7 Cl s
43 0.170605 2 C s 121 -0.170361 6 C s
6 0.147701 1 Cl s 150 -0.147784 7 Cl s
3 -0.134246 1 Cl s 147 0.134315 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.941591D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.340673 1 Cl s 149 0.340015 7 Cl s
72 -0.327706 3 C s 4 -0.184614 1 Cl s
148 -0.184250 7 Cl s 43 -0.150636 2 C s
121 -0.150793 6 C s 6 0.127291 1 Cl s
150 0.127016 7 Cl s 68 0.118930 3 C s
Vector 17 Occ=1.000000D+00 E=-9.010312D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313688 2 C s 121 -0.313621 6 C s
5 -0.257590 1 Cl s 149 0.257646 7 Cl s
4 0.140114 1 Cl s 148 -0.140135 7 Cl s
6 -0.117889 1 Cl s 150 0.117895 7 Cl s
39 -0.102702 2 C s 117 0.102677 6 C s
Vector 18 Occ=1.000000D+00 E=-8.188693D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260472 3 C s 43 -0.217316 2 C s
121 -0.217421 6 C s 5 0.174456 1 Cl s
149 0.174628 7 Cl s 76 0.133529 3 C s
6 0.097794 1 Cl s 150 0.097932 7 Cl s
122 -0.096803 6 C px 4 -0.094953 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.153356D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183837 2 C px 80 -0.175799 3 C s
193 -0.143870 9 H s 203 -0.143881 10 H s
40 0.126204 2 C px 123 -0.114519 6 C py
74 -0.109184 3 C py 124 -0.109144 6 C pz
48 0.108458 2 C px 16 0.105227 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.070507D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.169279 3 C pz 18 -0.142808 1 Cl pz
124 0.133336 6 C pz 51 0.131695 2 C s
129 -0.131521 6 C s 45 -0.128891 2 C py
160 -0.123418 7 Cl px 71 0.116501 3 C pz
97 -0.116975 4 H s 107 0.116744 5 H s
Vector 21 Occ=1.000000D+00 E=-6.641519D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.195972 1 Cl pz 162 0.164154 7 Cl pz
161 -0.155287 7 Cl py 73 0.152332 3 C px
123 0.144846 6 C py 45 -0.130827 2 C py
46 -0.130925 2 C pz 122 -0.128454 6 C px
9 -0.124168 1 Cl pz 150 0.116526 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.474644D-01
MO Center= 6.7D-02, -9.0D-02, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.254499 1 Cl pz 161 0.245105 7 Cl py
9 -0.160690 1 Cl pz 152 -0.154119 7 Cl py
124 0.150328 6 C pz 46 -0.145051 2 C pz
160 -0.123675 7 Cl px 6 -0.119091 1 Cl s
45 0.119550 2 C py 15 0.118090 1 Cl pz
Vector 23 Occ=1.000000D+00 E=-6.249258D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.198766 2 C px 48 0.157711 2 C px
122 0.156830 6 C px 16 0.154501 1 Cl px
73 -0.134366 3 C px 193 -0.133302 9 H s
203 0.133345 10 H s 40 0.131620 2 C px
160 0.129984 7 Cl px 123 0.103886 6 C py
Vector 24 Occ=1.000000D+00 E=-6.029515D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.204369 7 Cl pz 17 0.181930 1 Cl py
74 -0.144987 3 C py 18 -0.143428 1 Cl pz
153 -0.125959 7 Cl pz 97 -0.120867 4 H s
107 -0.120694 5 H s 45 0.115321 2 C py
78 -0.114195 3 C py 80 -0.114317 3 C s
Vector 25 Occ=1.000000D+00 E=-5.797482D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.188030 1 Cl pz 75 0.187918 3 C pz
161 -0.182669 7 Cl py 97 -0.171718 4 H s
107 0.171631 5 H s 51 -0.154970 2 C s
129 0.154858 6 C s 79 0.141933 3 C pz
74 -0.138464 3 C py 71 0.129831 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.381061D-01
MO Center= 1.5D-01, -1.9D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.400318 3 C s 160 0.381035 7 Cl px
17 -0.289400 1 Cl py 16 -0.242143 1 Cl px
163 0.229987 7 Cl px 151 -0.227435 7 Cl px
8 0.172828 1 Cl py 20 -0.172144 1 Cl py
157 0.170382 7 Cl px 19 -0.151112 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.266085D-01
MO Center= 9.9D-02, -1.4D-01, -9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.356902 7 Cl px 17 0.290161 1 Cl py
16 0.243132 1 Cl px 163 0.220365 7 Cl px
151 -0.213285 7 Cl px 20 0.177440 1 Cl py
8 -0.172728 1 Cl py 157 0.160599 7 Cl px
19 0.151920 1 Cl px 7 -0.145254 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.027507D-01
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.342741 7 Cl pz 16 0.277363 1 Cl px
17 -0.272155 1 Cl py 165 0.217382 7 Cl pz
153 -0.205850 7 Cl pz 161 0.181205 7 Cl py
19 0.178832 1 Cl px 7 -0.165951 1 Cl px
20 -0.165579 1 Cl py 8 0.162137 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.525456D-01
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.324434 3 C s 162 -0.322527 7 Cl pz
16 0.295337 1 Cl px 17 -0.224753 1 Cl py
165 -0.206903 7 Cl pz 19 0.191770 1 Cl px
153 0.190889 7 Cl pz 161 -0.191236 7 Cl py
7 -0.175886 1 Cl px 20 -0.143122 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.734361D-01
MO Center= 1.3D-02, -1.3D-02, -4.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.850655 2 C s 129 1.856887 6 C s
80 -1.465256 3 C s 22 -1.165607 1 Cl s
166 -1.170367 7 Cl s 47 0.763327 2 C s
125 0.764899 6 C s 131 -0.484134 6 C py
54 -0.479769 2 C pz 21 -0.404173 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.672574D-01
MO Center= 3.1D-03, -7.8D-03, -7.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.192163 2 C s 129 -1.188911 6 C s
22 -1.028688 1 Cl s 166 1.027653 7 Cl s
54 -0.495749 2 C pz 47 0.413219 2 C s
125 -0.411620 6 C s 25 -0.387299 1 Cl pz
131 0.384485 6 C py 21 -0.373669 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.437366D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.972111 3 C s 76 0.784256 3 C s
185 -0.736579 8 H s 215 -0.738162 11 H s
195 -0.519288 9 H s 205 -0.521435 10 H s
53 -0.472348 2 C py 22 0.429969 1 Cl s
166 0.429820 7 Cl s 99 -0.423999 4 H s
Vector 33 Occ=0.000000D+00 E=-1.171081D-01
MO Center= -3.3D-01, 4.4D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.076727 4 H s 109 -1.051592 5 H s
51 0.870287 2 C s 185 -0.840545 8 H s
129 -0.803181 6 C s 215 0.792262 11 H s
83 0.713872 3 C pz 205 0.708432 10 H s
195 -0.685805 9 H s 98 0.420893 4 H s
Vector 34 Occ=0.000000D+00 E=-1.167542D-01
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.280473 3 C s 129 -1.770982 6 C s
51 -1.740052 2 C s 215 1.240058 11 H s
185 1.208179 8 H s 76 0.759227 3 C s
109 -0.731900 5 H s 99 -0.689983 4 H s
195 -0.641023 9 H s 205 -0.614524 10 H s
Vector 35 Occ=0.000000D+00 E=-1.048110D-01
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.486972 9 H s 205 -1.486002 10 H s
131 1.430749 6 C py 99 1.256401 4 H s
109 -1.256070 5 H s 82 -1.102645 3 C py
81 -1.023940 3 C px 54 -1.014819 2 C pz
52 1.002644 2 C px 166 0.780327 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.730939D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.251712 3 C s 195 1.935777 9 H s
205 1.937304 10 H s 99 -1.412069 4 H s
109 -1.415183 5 H s 51 -1.130396 2 C s
129 -1.131602 6 C s 215 -0.879568 11 H s
185 -0.873244 8 H s 52 0.818029 2 C px
Vector 37 Occ=0.000000D+00 E=-7.997865D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.347143 3 C s 51 -10.647866 2 C s
129 -10.649762 6 C s 82 -2.927691 3 C py
130 2.895005 6 C px 52 -2.246456 2 C px
53 -2.217638 2 C py 81 2.136305 3 C px
76 2.091433 3 C s 83 -1.878959 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.410927D-02
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.353214 8 H s 215 -2.350526 11 H s
99 1.367068 4 H s 109 -1.361974 5 H s
195 -1.282394 9 H s 205 1.273602 10 H s
54 -1.095092 2 C pz 132 -1.050688 6 C pz
22 -0.777048 1 Cl s 166 0.780564 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.143221D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.814143 2 C s 129 -4.798039 6 C s
130 2.796800 6 C px 53 2.324179 2 C py
83 1.955615 3 C pz 52 1.825369 2 C px
99 1.694116 4 H s 109 -1.693186 5 H s
22 -1.172070 1 Cl s 166 1.168447 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.076463D-02
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.587747 3 C s 22 -2.437860 1 Cl s
166 -2.447961 7 Cl s 82 -1.610572 3 C py
54 -1.528208 2 C pz 129 1.394184 6 C s
51 1.376578 2 C s 131 -1.288600 6 C py
81 1.182042 3 C px 25 -1.131757 1 Cl pz
Vector 41 Occ=0.000000D+00 E=-4.024365D-02
MO Center= -2.5D-01, 3.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.699605 2 C s 129 -4.708695 6 C s
22 -2.613780 1 Cl s 166 2.592663 7 Cl s
99 -2.241166 4 H s 109 2.243101 5 H s
131 2.136665 6 C py 81 -2.087214 3 C px
52 2.061204 2 C px 83 -1.961640 3 C pz
Vector 42 Occ=0.000000D+00 E=-3.464156D-02
MO Center= 5.4D-01, -7.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.297323 3 C s 166 -1.777774 7 Cl s
22 -1.766698 1 Cl s 25 -1.492164 1 Cl pz
167 1.286095 7 Cl px 195 1.204857 9 H s
205 1.202353 10 H s 52 1.106606 2 C px
131 -0.887400 6 C py 168 -0.841709 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.709834D-02
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.304544 3 C s 51 -9.557150 2 C s
129 -9.307801 6 C s 130 3.610947 6 C px
82 -2.843352 3 C py 54 -2.281272 2 C pz
52 -2.184264 2 C px 53 -2.131367 2 C py
81 1.998272 3 C px 83 -1.845195 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.615905D-02
MO Center= 3.6D-01, -4.8D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.977664 6 C s 51 9.747411 2 C s
81 4.759074 3 C px 53 3.401389 2 C py
130 3.250874 6 C px 83 2.449247 3 C pz
82 1.829356 3 C py 54 1.478216 2 C pz
132 -1.482727 6 C pz 185 1.427350 8 H s
Vector 45 Occ=0.000000D+00 E=-1.436852D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.584855 3 C s 51 -2.011530 2 C s
129 -1.973332 6 C s 22 1.761641 1 Cl s
76 -1.769508 3 C s 166 1.761236 7 Cl s
131 1.403444 6 C py 99 -1.265241 4 H s
109 -1.268582 5 H s 82 -1.253221 3 C py
Vector 46 Occ=0.000000D+00 E=-1.000432D-02
MO Center= -2.5D-01, 3.4D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.302819 2 C s 129 -2.977754 6 C s
131 2.131975 6 C py 22 -1.796166 1 Cl s
166 1.801810 7 Cl s 53 1.581575 2 C py
52 1.554183 2 C px 54 -1.527231 2 C pz
83 1.252393 3 C pz 132 -1.173959 6 C pz
Vector 47 Occ=0.000000D+00 E=-8.511746D-03
MO Center= 4.1D-02, -4.6D-02, -7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.566380 3 C s 51 -8.899751 2 C s
129 -8.540264 6 C s 82 -1.944538 3 C py
195 1.736219 9 H s 205 1.732756 10 H s
109 -1.555301 5 H s 99 -1.393329 4 H s
81 1.255076 3 C px 83 -1.171193 3 C pz
Vector 48 Occ=0.000000D+00 E=-8.159266D-03
MO Center= 7.5D-02, -9.9D-02, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.907846 6 C s 51 -2.684546 2 C s
132 2.081736 6 C pz 53 -2.053684 2 C py
81 -1.677109 3 C px 22 1.529006 1 Cl s
166 -1.503036 7 Cl s 24 1.430254 1 Cl py
99 1.362693 4 H s 169 -1.338362 7 Cl pz
Vector 49 Occ=0.000000D+00 E= 7.474324D-03
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.258413 2 C s 129 -15.251347 6 C s
83 4.062676 3 C pz 81 3.934808 3 C px
22 -3.836223 1 Cl s 166 3.835213 7 Cl s
185 -2.948788 8 H s 215 2.955975 11 H s
99 2.481447 4 H s 109 -2.482387 5 H s
Vector 50 Occ=0.000000D+00 E= 8.397991D-03
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.235758 2 C s 129 10.158464 6 C s
80 -6.472937 3 C s 82 3.468723 3 C py
81 -2.517807 3 C px 83 2.243877 3 C pz
132 -2.237140 6 C pz 205 -2.050472 10 H s
195 -2.038502 9 H s 185 -1.751163 8 H s
Vector 51 Occ=0.000000D+00 E= 1.403122D-02
MO Center= -7.4D-01, 1.0D+00, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.856313 2 C s 129 -17.900706 6 C s
52 8.849696 2 C px 195 7.866929 9 H s
205 -7.835825 10 H s 131 6.856750 6 C py
22 -6.579845 1 Cl s 166 6.581731 7 Cl s
130 4.874197 6 C px 185 -4.547637 8 H s
Vector 52 Occ=0.000000D+00 E= 1.508882D-02
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.521104 3 C s 129 -5.364000 6 C s
51 -5.269964 2 C s 215 4.264461 11 H s
185 4.237985 8 H s 99 -3.298090 4 H s
109 -3.291064 5 H s 132 2.997899 6 C pz
52 -2.683471 2 C px 54 -2.243113 2 C pz
Vector 53 Occ=0.000000D+00 E= 2.565703D-02
MO Center= -1.1D+00, 1.4D+00, 9.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.695190 6 C s 51 12.554678 2 C s
81 6.607216 3 C px 99 -5.515920 4 H s
109 5.514704 5 H s 82 4.922306 3 C py
53 3.644638 2 C py 205 3.399015 10 H s
195 -3.368695 9 H s 185 3.181657 8 H s
Vector 54 Occ=0.000000D+00 E= 2.786193D-02
MO Center= 3.6D-01, -4.8D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.761464 2 C s 129 5.293641 6 C s
80 4.463058 3 C s 215 -4.323931 11 H s
185 -4.273719 8 H s 76 3.077750 3 C s
130 2.729747 6 C px 168 -2.151969 7 Cl py
47 -2.016741 2 C s 125 -2.010108 6 C s
Vector 55 Occ=0.000000D+00 E= 3.777801D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.225729 3 C pz 132 -6.221520 6 C pz
99 6.164913 4 H s 109 -6.135764 5 H s
185 6.087693 8 H s 215 -6.097159 11 H s
53 4.499418 2 C py 82 -4.103173 3 C py
52 -3.865824 2 C px 81 3.398491 3 C px
Vector 56 Occ=0.000000D+00 E= 4.024284D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.264586 8 H s 215 -4.249880 11 H s
83 4.188994 3 C pz 53 3.544912 2 C py
130 3.530867 6 C px 99 3.193088 4 H s
109 -3.185033 5 H s 81 3.012296 3 C px
22 2.372509 1 Cl s 166 -2.375472 7 Cl s
Vector 57 Occ=0.000000D+00 E= 4.559818D-02
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.401563 3 C s 51 -15.863827 2 C s
129 -15.812130 6 C s 195 5.956718 9 H s
205 5.967571 10 H s 109 -4.531529 5 H s
53 -4.496074 2 C py 99 -4.469425 4 H s
166 3.842910 7 Cl s 22 3.795428 1 Cl s
Vector 58 Occ=0.000000D+00 E= 5.183924D-02
MO Center= 7.9D-02, -1.1D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.172882 1 Cl s 166 -10.151622 7 Cl s
54 8.202763 2 C pz 82 6.104484 3 C py
131 -5.931555 6 C py 81 5.628873 3 C px
130 4.071662 6 C px 132 4.054996 6 C pz
185 -3.455555 8 H s 215 3.436236 11 H s
Vector 59 Occ=0.000000D+00 E= 8.028060D-02
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.359167 3 C s 129 -18.514544 6 C s
51 -18.406132 2 C s 130 9.145215 6 C px
82 -8.343968 3 C py 22 -8.288157 1 Cl s
166 -8.293211 7 Cl s 54 -7.811873 2 C pz
81 6.133374 3 C px 53 -5.631293 2 C py
Vector 60 Occ=0.000000D+00 E= 8.259064D-02
MO Center= -8.2D-02, 1.2D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.341066 3 C s 129 -19.878383 6 C s
51 -19.593274 2 C s 22 12.689093 1 Cl s
166 12.730354 7 Cl s 52 -5.963127 2 C px
131 5.417510 6 C py 130 4.288881 6 C px
25 3.975570 1 Cl pz 53 -2.975117 2 C py
Vector 61 Occ=0.000000D+00 E= 9.240707D-02
MO Center= -4.0D-01, 5.3D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.602484 2 C s 129 -29.600057 6 C s
81 12.594583 3 C px 130 9.672353 6 C px
53 7.759351 2 C py 82 7.226813 3 C py
22 -5.460801 1 Cl s 166 5.485362 7 Cl s
52 5.295507 2 C px 54 3.164854 2 C pz
Vector 62 Occ=0.000000D+00 E= 1.032815D-01
MO Center= 3.2D-02, -4.2D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.128074 6 C s 51 11.779218 2 C s
52 9.368362 2 C px 131 6.162213 6 C py
195 5.574734 9 H s 205 -5.549433 10 H s
132 5.155849 6 C pz 130 5.046133 6 C px
215 4.745485 11 H s 185 -4.690912 8 H s
Vector 63 Occ=0.000000D+00 E= 1.063259D-01
MO Center= -6.3D-02, 9.9D-02, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.272665 2 C s 129 35.142000 6 C s
80 -32.231318 3 C s 22 -12.452360 1 Cl s
166 -12.508266 7 Cl s 76 -7.260818 3 C s
185 -4.143939 8 H s 215 -4.128971 11 H s
184 -3.689315 8 H s 214 -3.673412 11 H s
Vector 64 Occ=0.000000D+00 E= 1.492754D-01
MO Center= -2.0D-01, 2.6D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 54.820651 2 C s 129 -54.629560 6 C s
22 -19.433314 1 Cl s 166 19.432286 7 Cl s
81 9.624760 3 C px 52 8.226004 2 C px
131 8.157270 6 C py 130 6.167252 6 C px
53 5.366000 2 C py 25 -4.748988 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.662330D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 45.681333 3 C s 22 -10.939674 1 Cl s
166 -10.833236 7 Cl s 129 -8.675278 6 C s
51 -8.374884 2 C s 82 -5.647336 3 C py
54 -5.261980 2 C pz 98 -5.108717 4 H s
108 -5.088100 5 H s 81 4.180584 3 C px
Vector 66 Occ=0.000000D+00 E= 1.985258D-01
MO Center= -1.1D-01, 1.4D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.440814 3 C s 51 4.821859 2 C s
129 4.759499 6 C s 80 -4.125808 3 C s
72 -3.067079 3 C s 82 2.477041 3 C py
98 -1.818416 4 H s 108 -1.815056 5 H s
81 -1.796181 3 C px 95 -1.662837 3 C dzz
Vector 67 Occ=0.000000D+00 E= 2.085822D-01
MO Center= 3.5D-02, -4.4D-02, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.713073 3 C s 166 -2.552341 7 Cl s
22 -2.483476 1 Cl s 125 -1.779220 6 C s
47 -1.749200 2 C s 54 -1.527712 2 C pz
82 -1.390114 3 C py 131 -1.053953 6 C py
81 1.001424 3 C px 83 -0.923573 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.271661D-01
MO Center= -1.1D-02, 2.1D-02, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.579996 2 C s 125 -5.552846 6 C s
150 2.608680 7 Cl s 6 -2.588351 1 Cl s
52 -2.325029 2 C px 43 -1.844420 2 C s
121 1.834733 6 C s 131 -1.812842 6 C py
81 1.797758 3 C px 166 -1.524528 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.368005D-01
MO Center= -1.2D-01, 1.5D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.691550 2 C s 129 17.450772 6 C s
22 -10.293027 1 Cl s 166 -10.276852 7 Cl s
214 -3.885426 11 H s 184 -3.835236 8 H s
25 -3.500132 1 Cl pz 131 -3.197816 6 C py
80 3.127029 3 C s 98 -3.035592 4 H s
Vector 70 Occ=0.000000D+00 E= 2.387946D-01
MO Center= -1.8D-01, 2.8D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.723004 3 C pz 82 5.606404 3 C py
129 -5.411803 6 C s 99 -4.380560 4 H s
109 4.366046 5 H s 131 -4.127968 6 C py
51 4.102751 2 C s 52 -3.146965 2 C px
205 3.106501 10 H s 195 -2.845817 9 H s
Vector 71 Occ=0.000000D+00 E= 2.392957D-01
MO Center= -5.1D-02, 6.9D-02, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.476770 3 C s 51 -6.042416 2 C s
129 -5.555276 6 C s 76 4.884172 3 C s
47 -4.764269 2 C s 125 -4.774336 6 C s
52 4.680799 2 C px 131 -3.698554 6 C py
195 3.607567 9 H s 205 3.522285 10 H s
Vector 72 Occ=0.000000D+00 E= 2.409186D-01
MO Center= 1.3D-01, -2.0D-01, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.132754 6 C s 51 6.081193 2 C s
52 5.475029 2 C px 130 3.484567 6 C px
195 3.172480 9 H s 132 3.128727 6 C pz
205 -3.077695 10 H s 131 2.994532 6 C py
6 -1.903006 1 Cl s 150 1.904777 7 Cl s
Vector 73 Occ=0.000000D+00 E= 2.609263D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.404011 2 C s 129 -6.433054 6 C s
132 5.373286 6 C pz 83 -4.866827 3 C pz
185 -4.685960 8 H s 215 4.693444 11 H s
52 4.523346 2 C px 125 -3.663350 6 C s
47 3.644169 2 C s 53 -3.566152 2 C py
Vector 74 Occ=0.000000D+00 E= 2.707791D-01
MO Center= 5.8D-02, -7.4D-02, -4.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.683542 3 C s 51 -13.449824 2 C s
129 -13.469615 6 C s 76 -8.450117 3 C s
47 6.710123 2 C s 125 6.711585 6 C s
130 3.459861 6 C px 82 -2.547727 3 C py
52 -2.333502 2 C px 72 2.296806 3 C s
Vector 75 Occ=0.000000D+00 E= 2.830282D-01
MO Center= 6.0D-02, -8.2D-02, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.384290 2 C s 129 -9.411439 6 C s
83 -5.772083 3 C pz 99 -4.871753 4 H s
109 4.875120 5 H s 82 4.283291 3 C py
52 3.996567 2 C px 185 -3.486462 8 H s
215 3.476829 11 H s 22 -3.350123 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.869007D-01
MO Center= -1.2D-01, 1.7D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.343333 3 C s 129 -4.177507 6 C s
51 -3.997801 2 C s 76 -3.183572 3 C s
82 -2.096811 3 C py 6 -1.626323 1 Cl s
150 -1.608135 7 Cl s 81 1.563408 3 C px
83 -1.413904 3 C pz 22 -1.385171 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.015775D-01
MO Center= 3.0D-02, -3.9D-02, -2.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.471301 2 C s 129 -19.489079 6 C s
81 5.021621 3 C px 22 -4.275731 1 Cl s
166 4.296361 7 Cl s 52 3.714399 2 C px
130 3.627635 6 C px 82 3.362539 3 C py
184 -2.330930 8 H s 214 2.340175 11 H s
Vector 78 Occ=0.000000D+00 E= 3.119649D-01
MO Center= 5.5D-02, -7.0D-02, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.463474 3 C s 51 -9.685208 2 C s
129 -9.711706 6 C s 47 -4.690760 2 C s
125 -4.712758 6 C s 76 -2.853995 3 C s
130 2.487238 6 C px 53 -1.864784 2 C py
82 -1.850610 3 C py 164 1.761687 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.187452D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.529282 2 C s 129 -3.460143 6 C s
52 3.267114 2 C px 205 -2.552997 10 H s
195 2.535066 9 H s 131 2.156897 6 C py
185 -2.106390 8 H s 215 2.112833 11 H s
132 1.847663 6 C pz 130 1.697673 6 C px
Vector 80 Occ=0.000000D+00 E= 3.353602D-01
MO Center= -3.4D-03, 1.2D-03, -7.7D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.374895 1 Cl s 166 8.355343 7 Cl s
80 -8.287079 3 C s 131 4.669031 6 C py
52 -4.460641 2 C px 195 -3.246086 9 H s
205 -3.236362 10 H s 51 -2.862213 2 C s
129 -2.832288 6 C s 184 2.480844 8 H s
Vector 81 Occ=0.000000D+00 E= 3.387855D-01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.534953 2 C s 129 -3.518110 6 C s
166 1.952293 7 Cl s 22 -1.928322 1 Cl s
195 -1.881004 9 H s 52 -1.867640 2 C px
205 1.860848 10 H s 82 1.776516 3 C py
131 -1.674867 6 C py 109 1.494500 5 H s
Vector 82 Occ=0.000000D+00 E= 3.455203D-01
MO Center= -1.7D-01, 2.5D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.242723 3 C s 51 -13.556130 2 C s
129 -13.507785 6 C s 166 5.781345 7 Cl s
22 5.661715 1 Cl s 52 -2.742225 2 C px
130 2.605911 6 C px 47 2.180175 2 C s
125 2.001093 6 C s 131 1.786289 6 C py
Vector 83 Occ=0.000000D+00 E= 3.469959D-01
MO Center= -1.8D-01, 2.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.565438 6 C s 47 6.514104 2 C s
22 -5.320785 1 Cl s 166 5.200119 7 Cl s
82 -4.011163 3 C py 81 -3.880900 3 C px
131 3.209313 6 C py 54 -2.769548 2 C pz
99 2.602798 4 H s 109 -2.562011 5 H s
Vector 84 Occ=0.000000D+00 E= 3.871862D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.402822 3 C s 51 -5.363239 2 C s
129 -5.381376 6 C s 22 -4.455189 1 Cl s
166 -4.438387 7 Cl s 76 3.122710 3 C s
195 2.732304 9 H s 205 2.734509 10 H s
47 2.414075 2 C s 125 2.387319 6 C s
Vector 85 Occ=0.000000D+00 E= 3.927787D-01
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.823722 2 C s 125 -6.800493 6 C s
51 4.550318 2 C s 129 -4.471478 6 C s
194 -4.202017 9 H s 204 4.218310 10 H s
132 -2.577056 6 C pz 150 2.513663 7 Cl s
6 -2.492731 1 Cl s 52 -2.396200 2 C px
Vector 86 Occ=0.000000D+00 E= 3.968972D-01
MO Center= 5.3D-02, -6.5D-02, -4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.936306 3 C s 129 -9.937275 6 C s
51 -9.877515 2 C s 125 -6.993347 6 C s
47 -6.931031 2 C s 76 3.974046 3 C s
130 3.781523 6 C px 53 -3.122404 2 C py
184 3.001898 8 H s 214 3.005564 11 H s
Vector 87 Occ=0.000000D+00 E= 4.061007D-01
MO Center= -9.6D-01, 1.1D+00, 9.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.861241 2 C s 76 3.494190 3 C s
80 -3.137495 3 C s 109 2.705226 5 H s
78 2.529075 3 C py 99 2.455600 4 H s
125 2.457449 6 C s 77 -1.849390 3 C px
79 1.849875 3 C pz 184 -1.663399 8 H s
Vector 88 Occ=0.000000D+00 E= 4.061301D-01
MO Center= -6.6D-02, 2.7D-01, 5.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.053164 1 Cl s 166 -4.964078 7 Cl s
125 4.875894 6 C s 131 -3.892978 6 C py
47 -3.841326 2 C s 6 -2.819666 1 Cl s
52 -2.762028 2 C px 54 2.720657 2 C pz
150 2.716898 7 Cl s 214 -2.518334 11 H s
Vector 89 Occ=0.000000D+00 E= 4.260995D-01
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.463854 2 C s 129 -6.409852 6 C s
52 4.354225 2 C px 131 4.061118 6 C py
98 3.743496 4 H s 108 -3.748854 5 H s
82 -3.625664 3 C py 6 -3.381834 1 Cl s
150 3.384459 7 Cl s 83 2.997856 3 C pz
Vector 90 Occ=0.000000D+00 E= 4.310038D-01
MO Center= -3.1D-01, 4.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.402547 1 Cl s 166 8.416727 7 Cl s
47 6.792521 2 C s 125 6.764814 6 C s
6 -4.918523 1 Cl s 150 -4.879236 7 Cl s
194 -3.131566 9 H s 204 -3.107357 10 H s
131 2.685620 6 C py 54 2.489656 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.426685D-01
MO Center= 2.8D-02, -3.6D-02, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.622957 3 C s 51 19.019380 2 C s
129 19.086698 6 C s 47 5.040770 2 C s
125 5.019603 6 C s 76 -4.461816 3 C s
150 -4.414296 7 Cl s 6 -4.385152 1 Cl s
184 -3.522907 8 H s 214 -3.536641 11 H s
Vector 92 Occ=0.000000D+00 E= 4.681127D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.072803 6 C s 47 7.019415 2 C s
22 -5.526215 1 Cl s 166 5.499298 7 Cl s
77 5.046812 3 C px 6 4.880174 1 Cl s
150 -4.889114 7 Cl s 83 -4.403711 3 C pz
130 -3.962568 6 C px 126 3.445644 6 C px
Vector 93 Occ=0.000000D+00 E= 4.804379D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 37.710560 3 C s 76 19.669456 3 C s
51 -13.962022 2 C s 129 -12.778027 6 C s
47 -7.794391 2 C s 125 -7.332302 6 C s
108 -6.764276 5 H s 98 -6.649091 4 H s
72 -4.147981 3 C s 82 -3.779173 3 C py
Vector 94 Occ=0.000000D+00 E= 4.833079D-01
MO Center= -1.4D-01, 1.9D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -33.523552 6 C s 51 33.128858 2 C s
125 -10.134222 6 C s 47 9.869540 2 C s
22 -8.992534 1 Cl s 166 8.799227 7 Cl s
52 7.052934 2 C px 184 -6.586599 8 H s
214 6.539013 11 H s 82 5.560507 3 C py
Vector 95 Occ=0.000000D+00 E= 5.149761D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.563103 7 Cl s 22 11.464003 1 Cl s
129 -11.219888 6 C s 51 -10.908860 2 C s
80 -10.065390 3 C s 54 3.857143 2 C pz
131 3.871686 6 C py 214 3.443652 11 H s
184 3.416687 8 H s 150 -3.045000 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.245820D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.954798 2 C s 129 -17.731803 6 C s
47 -10.330586 2 C s 125 10.334350 6 C s
81 4.747085 3 C px 77 -4.327813 3 C px
22 -4.179379 1 Cl s 166 4.071860 7 Cl s
130 3.744943 6 C px 52 3.183054 2 C px
Vector 97 Occ=0.000000D+00 E= 5.513661D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.530930 3 C s 51 2.960525 2 C s
129 2.925368 6 C s 47 -2.707826 2 C s
125 -2.673808 6 C s 126 2.637410 6 C px
72 -1.873806 3 C s 50 -1.817157 2 C pz
150 -1.787650 7 Cl s 6 -1.767672 1 Cl s
Vector 98 Occ=0.000000D+00 E= 5.545604D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.095020 6 C s 51 15.998522 2 C s
22 -7.601138 1 Cl s 166 7.560629 7 Cl s
81 3.003420 3 C px 6 2.914581 1 Cl s
150 -2.923367 7 Cl s 83 2.828103 3 C pz
79 -2.611694 3 C pz 132 -2.613765 6 C pz
Vector 99 Occ=0.000000D+00 E= 5.799291D-01
MO Center= -1.0D-01, 1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.848918 3 C s 51 -17.140935 2 C s
129 -17.155797 6 C s 76 -12.188214 3 C s
125 4.137183 6 C s 47 4.074127 2 C s
82 -3.381294 3 C py 130 3.278954 6 C px
72 2.887385 3 C s 81 2.471488 3 C px
Vector 100 Occ=0.000000D+00 E= 5.992529D-01
MO Center= -4.3D-02, 4.8D-02, 2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.819099 2 C s 129 -6.646499 6 C s
47 -3.722966 2 C s 125 3.690453 6 C s
52 2.317008 2 C px 79 -2.215777 3 C pz
22 -1.863561 1 Cl s 166 1.855441 7 Cl s
131 1.772054 6 C py 43 1.392134 2 C s
Vector 101 Occ=0.000000D+00 E= 6.256307D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.718723 6 C s 51 6.663054 2 C s
47 -2.555001 2 C s 125 2.565055 6 C s
48 -2.113138 2 C px 22 -1.504766 1 Cl s
52 1.510350 2 C px 166 1.500599 7 Cl s
81 1.444066 3 C px 127 -1.440484 6 C py
Vector 102 Occ=0.000000D+00 E= 6.443470D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.741314 3 C s 47 -8.723861 2 C s
125 -8.744976 6 C s 51 7.148055 2 C s
129 7.149093 6 C s 80 -6.093565 3 C s
6 3.817636 1 Cl s 150 3.835246 7 Cl s
72 -3.185371 3 C s 22 -3.138308 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.774786D-01
MO Center= 4.8D-02, -6.8D-02, -4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.244360 2 C s 129 -12.221313 6 C s
47 -9.294679 2 C s 125 9.256278 6 C s
6 6.308809 1 Cl s 150 -6.284710 7 Cl s
22 -4.428262 1 Cl s 166 4.420814 7 Cl s
81 2.338321 3 C px 43 2.312615 2 C s
Vector 104 Occ=0.000000D+00 E= 7.054797D-01
MO Center= 6.0D-02, -8.0D-02, -4.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.222361 3 C s 6 -6.830545 1 Cl s
150 -6.854625 7 Cl s 72 -4.569312 3 C s
51 -3.893239 2 C s 129 -3.902714 6 C s
22 3.350248 1 Cl s 47 -3.364797 2 C s
166 3.361502 7 Cl s 125 -3.329164 6 C s
Vector 105 Occ=0.000000D+00 E= 7.867732D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.669224 6 C s 47 5.640991 2 C s
6 -4.730864 1 Cl s 150 4.717119 7 Cl s
83 -3.129938 3 C pz 126 2.143386 6 C px
49 2.110963 2 C py 82 2.094578 3 C py
48 2.021966 2 C px 127 1.957173 6 C py
Vector 106 Occ=0.000000D+00 E= 8.074895D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.130106 3 C s 47 -6.787236 2 C s
125 -6.768086 6 C s 80 -2.626026 3 C s
78 -2.571070 3 C py 126 2.159240 6 C px
6 1.885561 1 Cl s 77 1.882364 3 C px
150 1.865257 7 Cl s 129 1.811400 6 C s
Vector 107 Occ=0.000000D+00 E= 8.403866D-01
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.552044 2 C s 125 -5.574862 6 C s
51 5.180015 2 C s 129 -5.192472 6 C s
6 -3.454787 1 Cl s 150 3.447172 7 Cl s
52 2.383197 2 C px 184 -1.783808 8 H s
214 1.786947 11 H s 132 1.709734 6 C pz
Vector 108 Occ=0.000000D+00 E= 8.411137D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.897712 3 C s 47 -5.080544 2 C s
125 -5.062445 6 C s 51 3.113147 2 C s
129 3.084565 6 C s 6 2.664120 1 Cl s
150 2.661139 7 Cl s 78 -2.421692 3 C py
48 -2.320390 2 C px 72 -2.219537 3 C s
Vector 109 Occ=0.000000D+00 E= 8.814247D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.328148 2 C px 127 3.205702 6 C py
47 2.501753 2 C s 125 -2.485387 6 C s
51 2.438388 2 C s 129 -2.426702 6 C s
77 -2.377589 3 C px 78 -2.187472 3 C py
193 2.145278 9 H s 203 -2.142238 10 H s
Vector 110 Occ=0.000000D+00 E= 8.888319D-01
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.152927 3 C s 125 -3.377605 6 C s
47 -3.328733 2 C s 76 2.788991 3 C s
49 2.065825 2 C py 128 1.843678 6 C pz
51 -1.775534 2 C s 129 -1.768206 6 C s
72 -1.645157 3 C s 22 -1.481447 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.415996D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.737500 1 Cl s 150 3.749188 7 Cl s
47 -3.701111 2 C s 125 -3.707497 6 C s
128 -2.421826 6 C pz 80 -2.281499 3 C s
50 1.951862 2 C pz 129 1.543992 6 C s
51 1.514578 2 C s 121 1.433585 6 C s
Vector 112 Occ=0.000000D+00 E= 9.664542D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.491390 6 C py 47 3.463329 2 C s
125 -3.446382 6 C s 77 -2.823087 3 C px
6 -2.700786 1 Cl s 150 2.690513 7 Cl s
48 2.594952 2 C px 129 -2.402317 6 C s
51 2.383147 2 C s 50 -2.295006 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.916023D-01
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.575469 6 C s 51 7.500948 2 C s
79 -5.009076 3 C pz 128 4.603437 6 C pz
78 3.548324 3 C py 49 -2.916671 2 C py
50 2.808915 2 C pz 22 -2.494910 1 Cl s
166 2.488755 7 Cl s 98 -2.373684 4 H s
Vector 114 Occ=0.000000D+00 E= 9.984104D-01
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 3.532808 3 C pz 81 -1.485613 3 C px
78 -1.352079 3 C py 51 -1.293884 2 C s
127 1.291131 6 C py 77 1.280943 3 C px
129 1.217679 6 C s 97 1.189647 4 H s
107 -1.181636 5 H s 142 -1.102533 6 C dyy
Vector 115 Occ=0.000000D+00 E= 1.006200D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.891201 3 C s 51 -5.246419 2 C s
129 -5.175029 6 C s 22 1.563547 1 Cl s
166 1.535570 7 Cl s 76 1.470150 3 C s
184 1.476387 8 H s 214 1.459704 11 H s
78 -1.312776 3 C py 150 -1.299542 7 Cl s
Vector 116 Occ=0.000000D+00 E= 1.016659D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.686005 2 C s 125 6.669302 6 C s
76 -4.844572 3 C s 6 -3.428065 1 Cl s
150 -3.428090 7 Cl s 51 3.012541 2 C s
129 2.980759 6 C s 127 -2.593310 6 C py
48 2.148480 2 C px 43 -2.134724 2 C s
Vector 117 Occ=0.000000D+00 E= 1.076582D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.509655 6 C s 47 6.408494 2 C s
76 -4.843547 3 C s 80 -3.399509 3 C s
126 -3.077552 6 C px 50 2.765655 2 C pz
22 1.837630 1 Cl s 166 1.807589 7 Cl s
144 -1.725473 6 C dzz 61 -1.670348 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.081668D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.736754 2 C s 125 -5.654248 6 C s
51 2.899690 2 C s 129 -2.896469 6 C s
77 2.712912 3 C px 65 2.213219 2 C dyz
126 2.146933 6 C px 48 1.888959 2 C px
131 1.611585 6 C py 78 1.588425 3 C py
Vector 119 Occ=0.000000D+00 E= 1.102251D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.535358 2 C s 125 -8.498833 6 C s
43 -3.243544 2 C s 121 3.228627 6 C s
48 3.068205 2 C px 131 2.651025 6 C py
126 2.614255 6 C px 52 2.593211 2 C px
64 -2.489640 2 C dyy 204 -2.325926 10 H s
Vector 120 Occ=0.000000D+00 E= 1.118700D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.910050 3 C s 126 3.368809 6 C px
22 -3.198777 1 Cl s 166 -3.193878 7 Cl s
95 3.025724 3 C dzz 49 -2.436873 2 C py
93 2.389156 3 C dyy 90 2.301322 3 C dxx
50 -2.220971 2 C pz 51 1.838388 2 C s
Vector 121 Occ=0.000000D+00 E= 1.120361D+00
MO Center= -4.8D-01, 6.6D-01, 4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.141778 3 C py 80 -2.942041 3 C s
76 -2.824604 3 C s 77 -2.297067 3 C px
63 2.206808 2 C dxz 79 2.022744 3 C pz
150 1.932384 7 Cl s 6 1.902253 1 Cl s
43 1.804434 2 C s 121 1.810257 6 C s
Vector 122 Occ=0.000000D+00 E= 1.144542D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.302930 2 C s 129 -8.242270 6 C s
6 -3.657467 1 Cl s 150 3.643365 7 Cl s
126 -3.018204 6 C px 50 -2.744230 2 C pz
83 1.853614 3 C pz 49 -1.843384 2 C py
130 1.822989 6 C px 52 1.748693 2 C px
Vector 123 Occ=0.000000D+00 E= 1.198823D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.394057 2 C s 129 -4.310834 6 C s
125 -2.788840 6 C s 47 2.652402 2 C s
48 2.126826 2 C px 126 2.097018 6 C px
79 -1.821356 3 C pz 203 -1.648188 10 H s
193 1.588227 9 H s 121 1.387052 6 C s
Vector 124 Occ=0.000000D+00 E= 1.207154D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.905052 3 C s 47 5.538759 2 C s
125 5.480243 6 C s 129 -4.405861 6 C s
51 -4.317851 2 C s 61 -3.676476 2 C dxx
43 -3.460050 2 C s 121 -3.408363 6 C s
139 -3.254473 6 C dxx 94 2.924555 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.217040D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.792949 3 C px 129 -3.661246 6 C s
51 3.606684 2 C s 48 2.167002 2 C px
63 2.042736 2 C dxz 126 2.007241 6 C px
139 -1.988649 6 C dxx 6 -1.928163 1 Cl s
150 1.923940 7 Cl s 79 1.827112 3 C pz
Vector 126 Occ=0.000000D+00 E= 1.272684D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.974624 3 C s 76 3.344088 3 C s
125 -2.604400 6 C s 47 -2.583351 2 C s
98 -2.457757 4 H s 108 -2.408999 5 H s
126 2.383297 6 C px 22 -2.151539 1 Cl s
166 -2.159000 7 Cl s 49 -1.992964 2 C py
Vector 127 Occ=0.000000D+00 E= 1.281574D+00
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.316225 2 C s 125 -3.256837 6 C s
108 2.950441 5 H s 98 -2.905695 4 H s
82 2.391232 3 C py 129 -2.402006 6 C s
51 2.062665 2 C s 79 -2.065733 3 C pz
150 1.999611 7 Cl s 81 1.987918 3 C px
Vector 128 Occ=0.000000D+00 E= 1.283091D+00
MO Center= -2.3D-01, 3.0D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.302623 2 C s 129 5.239219 6 C s
184 -2.947338 8 H s 214 -2.955820 11 H s
213 -2.323106 11 H s 183 -2.311399 8 H s
166 -2.192611 7 Cl s 22 -2.164409 1 Cl s
128 -1.844529 6 C pz 190 -1.833092 8 H py
Vector 129 Occ=0.000000D+00 E= 1.312832D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.739732 3 C s 129 -13.434631 6 C s
51 -13.271055 2 C s 76 -4.177282 3 C s
72 3.842777 3 C s 121 -2.793009 6 C s
43 -2.764862 2 C s 93 2.583471 3 C dyy
90 2.432747 3 C dxx 95 2.361939 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.314717D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.500139 2 C s 129 -13.396841 6 C s
47 -9.110247 2 C s 125 9.149733 6 C s
52 3.878889 2 C px 49 -3.540121 2 C py
144 -3.391540 6 C dzz 130 3.342408 6 C px
183 -3.341556 8 H s 213 3.329853 11 H s
Vector 131 Occ=0.000000D+00 E= 1.358682D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.537549 2 C s 129 -8.437922 6 C s
47 8.335488 2 C s 125 -8.299245 6 C s
22 -3.277384 1 Cl s 166 3.276445 7 Cl s
97 2.780621 4 H s 107 -2.768702 5 H s
184 -2.185384 8 H s 214 2.180486 11 H s
Vector 132 Occ=0.000000D+00 E= 1.373577D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 23.553199 3 C s 47 -12.319962 2 C s
125 -12.352298 6 C s 80 8.189692 3 C s
72 -7.676199 3 C s 95 -6.042323 3 C dzz
93 -5.760589 3 C dyy 90 -5.472480 3 C dxx
43 3.586315 2 C s 121 3.581354 6 C s
Vector 133 Occ=0.000000D+00 E= 1.413012D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.169623 3 C s 93 -2.784934 3 C dyy
64 -2.424700 2 C dyy 92 2.322599 3 C dxz
141 2.294897 6 C dxz 90 -2.155150 3 C dxx
94 -2.075821 3 C dyz 72 -2.064305 3 C s
47 2.030525 2 C s 125 1.971051 6 C s
Vector 134 Occ=0.000000D+00 E= 1.417009D+00
MO Center= -3.9D-01, 5.3D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.911304 2 C s 129 -13.909008 6 C s
22 -3.658516 1 Cl s 166 3.641167 7 Cl s
97 -3.361759 4 H s 107 3.356314 5 H s
184 -2.892709 8 H s 214 2.901389 11 H s
47 2.768971 2 C s 125 -2.731590 6 C s
Vector 135 Occ=0.000000D+00 E= 1.462682D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.179466 3 C s 76 7.899496 3 C s
51 6.384966 2 C s 129 6.330099 6 C s
72 -3.208244 3 C s 95 -3.180194 3 C dzz
64 2.796847 2 C dyy 91 2.792630 3 C dxy
43 2.690715 2 C s 121 2.702769 6 C s
Vector 136 Occ=0.000000D+00 E= 1.478322D+00
MO Center= -9.7D-02, 1.3D-01, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.717418 2 C s 125 -7.649941 6 C s
61 -4.111923 2 C dxx 193 3.346694 9 H s
203 -3.327400 10 H s 43 -3.291767 2 C s
6 3.244494 1 Cl s 121 3.254959 6 C s
150 -3.256555 7 Cl s 142 2.856736 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.510794D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.731744 3 C s 80 -9.729586 3 C s
72 -6.239888 3 C s 47 -5.940409 2 C s
125 -5.967307 6 C s 93 -3.922354 3 C dyy
78 -3.650890 3 C py 95 -3.666947 3 C dzz
97 3.561173 4 H s 107 3.569235 5 H s
Vector 138 Occ=0.000000D+00 E= 1.624136D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.098460 1 Cl s 150 12.112676 7 Cl s
22 -7.540086 1 Cl s 166 -7.551388 7 Cl s
51 4.406546 2 C s 129 4.420789 6 C s
80 3.885619 3 C s 37 -3.781432 1 Cl dzz
179 -3.753577 7 Cl dyy 181 -3.726455 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.659980D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.695752 1 Cl s 150 -11.681013 7 Cl s
22 -5.464245 1 Cl s 166 5.456619 7 Cl s
51 5.112957 2 C s 129 -5.096947 6 C s
47 -4.919589 2 C s 125 4.930636 6 C s
37 -3.574217 1 Cl dzz 179 3.538778 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.129329D+00
MO Center= 2.8D-01, -3.1D-01, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.490778 1 Cl py 14 -1.318106 1 Cl py
125 -1.313911 6 C s 47 1.282859 2 C s
215 -1.170982 11 H s 160 1.160837 7 Cl px
185 1.128211 8 H s 162 -1.076949 7 Cl pz
157 -1.014839 7 Cl px 20 -0.965864 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.130009D+00
MO Center= 1.6D-01, -2.8D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.474141 1 Cl py 14 -1.303136 1 Cl py
162 1.245103 7 Cl pz 76 -1.216115 3 C s
159 -1.091930 7 Cl pz 80 -1.040311 3 C s
20 -0.871532 1 Cl py 91 -0.793429 3 C dxy
165 -0.777605 7 Cl pz 160 -0.719077 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.160848D+00
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.865013 3 C s 166 -2.776479 7 Cl s
22 -2.762202 1 Cl s 76 -1.650951 3 C s
54 -1.264353 2 C pz 160 -1.140384 7 Cl px
16 1.035900 1 Cl px 82 -1.019333 3 C py
157 0.986641 7 Cl px 131 -0.972530 6 C py
Vector 143 Occ=0.000000D+00 E= 2.168772D+00
MO Center= 2.4D-01, -3.2D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.607086 2 C s 129 -2.618684 6 C s
16 -1.527014 1 Cl px 13 1.319386 1 Cl px
161 -1.193358 7 Cl py 185 -1.103433 8 H s
215 1.103879 11 H s 22 -1.082412 1 Cl s
166 1.076641 7 Cl s 158 1.029070 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193585D+00
MO Center= 1.8D-01, -2.5D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.764013 3 C s 129 -1.785808 6 C s
51 -1.774723 2 C s 22 -1.106491 1 Cl s
166 -1.109115 7 Cl s 16 0.914160 1 Cl px
125 -0.886256 6 C s 47 -0.864097 2 C s
195 0.855246 9 H s 205 0.852569 10 H s
Vector 145 Occ=0.000000D+00 E= 2.212978D+00
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.651482 2 C s 129 -2.617124 6 C s
83 -1.291216 3 C pz 82 1.256631 3 C py
99 -0.936838 4 H s 109 0.939886 5 H s
125 0.925831 6 C s 47 -0.901949 2 C s
108 0.891249 5 H s 98 -0.886033 4 H s
Vector 146 Occ=0.000000D+00 E= 2.238714D+00
MO Center= 2.2D-01, -3.0D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.274165 3 C s 76 3.758892 3 C s
47 -2.537358 2 C s 125 -2.526387 6 C s
72 -1.467325 3 C s 18 -1.332368 1 Cl pz
161 -1.295861 7 Cl py 93 -1.035542 3 C dyy
90 -0.989593 3 C dxx 15 0.974089 1 Cl pz
Vector 147 Occ=0.000000D+00 E= 2.244485D+00
MO Center= 2.4D-01, -3.2D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.665222 6 C s 47 2.622004 2 C s
6 -1.069117 1 Cl s 150 1.067934 7 Cl s
121 0.972933 6 C s 43 -0.965724 2 C s
27 -0.871397 1 Cl dxy 171 0.872465 7 Cl dxy
172 0.843870 7 Cl dxz 61 -0.794178 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258955D+00
MO Center= 2.3D-01, -3.3D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.442739 3 C s 76 6.628556 3 C s
51 -3.560216 2 C s 129 -3.577500 6 C s
47 -3.331939 2 C s 125 -3.293752 6 C s
72 -1.765024 3 C s 27 1.255277 1 Cl dxy
126 1.193495 6 C px 95 -0.952704 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.297432D+00
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.532257 2 C s 129 -2.521618 6 C s
22 -1.590144 1 Cl s 166 1.585063 7 Cl s
18 1.391703 1 Cl pz 131 1.220425 6 C py
15 -1.015536 1 Cl pz 52 0.916773 2 C px
174 0.844495 7 Cl dyz 54 -0.828690 2 C pz
Vector 150 Occ=0.000000D+00 E= 2.322621D+00
MO Center= 1.2D-01, -1.5D-01, -9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.325675 2 C s 129 -2.334004 6 C s
83 -1.223776 3 C pz 82 1.142868 3 C py
47 -1.002658 2 C s 125 1.003841 6 C s
99 -0.935070 4 H s 109 0.936950 5 H s
183 0.887120 8 H s 213 -0.890517 11 H s
Vector 151 Occ=0.000000D+00 E= 2.356659D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.768606 6 C s 51 2.722065 2 C s
52 1.790629 2 C px 132 1.377063 6 C pz
131 1.065907 6 C py 185 -1.031005 8 H s
215 1.033390 11 H s 184 -1.018375 8 H s
214 1.022265 11 H s 28 0.903126 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.370936D+00
MO Center= 1.2D-01, -1.6D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.034834 3 C s 76 4.971910 3 C s
51 -3.773811 2 C s 129 -3.746265 6 C s
72 -2.251329 3 C s 78 -1.600029 3 C py
47 -1.584999 2 C s 125 -1.572732 6 C s
95 -1.390373 3 C dzz 93 -1.266860 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.416562D+00
MO Center= 7.8D-02, -1.0D-01, -6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.508125 3 C s 76 -3.319155 3 C s
51 -2.426259 2 C s 129 -2.410103 6 C s
125 2.162539 6 C s 47 2.142819 2 C s
6 -1.186237 1 Cl s 150 -1.186110 7 Cl s
34 -1.100945 1 Cl dxz 28 1.084347 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.527814D+00
MO Center= 5.2D-02, -8.2D-02, -6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.409448 1 Cl s 150 -4.373019 7 Cl s
47 -3.246907 2 C s 125 3.217730 6 C s
51 -2.901962 2 C s 129 2.853645 6 C s
50 1.777073 2 C pz 127 -1.442120 6 C py
185 1.280190 8 H s 215 -1.276198 11 H s
Vector 155 Occ=0.000000D+00 E= 2.544958D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.655393 7 Cl s 6 4.613970 1 Cl s
129 -3.153531 6 C s 51 -3.128474 2 C s
76 -2.690663 3 C s 50 1.699346 2 C pz
22 1.659418 1 Cl s 166 1.661041 7 Cl s
127 1.305005 6 C py 35 -1.267568 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.598401D+00
MO Center= -1.8D-01, 2.6D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.520605 3 C s 193 3.055777 9 H s
203 2.940927 10 H s 80 -2.054946 3 C s
48 1.421852 2 C px 72 -1.232907 3 C s
150 -1.151352 7 Cl s 127 -1.123211 6 C py
199 1.113682 9 H px 213 -1.082292 11 H s
Vector 157 Occ=0.000000D+00 E= 2.605593D+00
MO Center= -2.2D-01, 2.9D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -4.134827 6 C s 47 4.078771 2 C s
6 -2.366112 1 Cl s 183 -2.274165 8 H s
150 2.246673 7 Cl s 213 2.176746 11 H s
78 1.509039 3 C py 79 -1.462571 3 C pz
203 1.367694 10 H s 97 -1.335267 4 H s
Vector 158 Occ=0.000000D+00 E= 2.651253D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.057026 3 C s 51 -6.072862 2 C s
129 -6.074462 6 C s 76 -4.878210 3 C s
47 3.245925 2 C s 125 3.259379 6 C s
97 2.841625 4 H s 107 2.841521 5 H s
183 -2.716143 8 H s 213 -2.727367 11 H s
Vector 159 Occ=0.000000D+00 E= 2.706258D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.888438 2 C s 129 -5.868405 6 C s
193 2.891993 9 H s 203 -2.877089 10 H s
48 2.428901 2 C px 125 -2.341195 6 C s
47 2.308178 2 C s 107 2.303661 5 H s
97 -2.288285 4 H s 43 -1.836368 2 C s
Vector 160 Occ=0.000000D+00 E= 2.765616D+00
MO Center= -5.1D-01, 7.2D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.101392 6 C s 51 2.017906 2 C s
47 -1.770401 2 C s 97 1.756219 4 H s
107 1.702566 5 H s 125 -1.702521 6 C s
80 1.639085 3 C s 183 1.635841 8 H s
213 1.602321 11 H s 193 1.473275 9 H s
Vector 161 Occ=0.000000D+00 E= 2.776784D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 1.799122 3 C pz 107 -1.638653 5 H s
97 1.579548 4 H s 6 1.531376 1 Cl s
150 -1.524688 7 Cl s 203 -1.350134 10 H s
193 1.293046 9 H s 125 1.140846 6 C s
51 -1.103188 2 C s 47 -1.056332 2 C s
Vector 162 Occ=0.000000D+00 E= 2.813587D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.406139 2 C s 129 -3.413346 6 C s
47 3.158241 2 C s 125 -3.159766 6 C s
48 3.120813 2 C px 193 2.733603 9 H s
203 -2.731574 10 H s 127 2.437263 6 C py
213 2.267480 11 H s 97 2.253812 4 H s
Vector 163 Occ=0.000000D+00 E= 2.895790D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.410287 3 C s 193 -2.001327 9 H s
203 -2.004905 10 H s 47 1.768062 2 C s
125 1.775249 6 C s 51 -1.405085 2 C s
129 -1.397288 6 C s 98 -0.692039 4 H s
108 -0.691487 5 H s 59 -0.644655 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.071029D+00
MO Center= -3.0D-01, 5.5D-01, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -2.105481 5 H s 79 2.033296 3 C pz
97 2.040942 4 H s 203 1.932438 10 H s
193 -1.908890 9 H s 128 -1.474748 6 C pz
48 -1.295096 2 C px 132 1.229062 6 C pz
78 -1.180400 3 C py 52 1.152969 2 C px
Vector 165 Occ=0.000000D+00 E= 3.073750D+00
MO Center= -3.9D-01, 4.0D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.168318 8 H s 213 2.076560 11 H s
76 -1.348055 3 C s 128 1.121565 6 C pz
141 1.066930 6 C dxz 51 1.026419 2 C s
129 0.955973 6 C s 52 0.921427 2 C px
22 -0.895361 1 Cl s 166 -0.899740 7 Cl s
Vector 166 Occ=0.000000D+00 E= 3.136752D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.677945 3 C s 47 -3.293202 2 C s
125 -3.265966 6 C s 80 3.134619 3 C s
51 -1.958015 2 C s 129 -1.937574 6 C s
97 1.454795 4 H s 107 1.435733 5 H s
78 -1.404369 3 C py 126 1.223417 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149118D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.754000 2 C pz 125 -1.671943 6 C s
47 1.639941 2 C s 77 1.490008 3 C px
126 1.372644 6 C px 78 1.078380 3 C py
82 -1.004231 3 C py 81 -0.971924 3 C px
18 0.963958 1 Cl pz 128 0.941111 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.187738D+00
MO Center= -3.3D-01, 4.3D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.768407 6 C py 18 -1.370101 1 Cl pz
48 1.324718 2 C px 213 1.286040 11 H s
77 -1.269180 3 C px 6 -1.246610 1 Cl s
49 -1.247335 2 C py 183 -1.246606 8 H s
150 1.215445 7 Cl s 79 -1.206545 3 C pz
Vector 169 Occ=0.000000D+00 E= 3.193414D+00
MO Center= -2.0D-01, 3.0D-01, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.221314 3 C s 51 -1.902430 2 C s
129 -1.883086 6 C s 50 -1.729286 2 C pz
46 -1.511526 2 C pz 18 -1.357554 1 Cl pz
80 1.235183 3 C s 121 -1.235835 6 C s
43 -1.204717 2 C s 127 -1.196303 6 C py
Vector 170 Occ=0.000000D+00 E= 3.268092D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.083312 2 C s 125 -4.051745 6 C s
43 -2.594685 2 C s 121 2.581973 6 C s
203 -2.550789 10 H s 193 2.536990 9 H s
183 2.293556 8 H s 213 -2.273991 11 H s
61 -2.175805 2 C dxx 126 2.032337 6 C px
Vector 171 Occ=0.000000D+00 E= 3.279818D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.040359 3 C s 80 -2.988403 3 C s
129 2.700605 6 C s 51 2.666748 2 C s
125 -2.519487 6 C s 47 -2.450220 2 C s
78 -1.526534 3 C py 62 -1.314427 2 C dxy
193 1.312841 9 H s 203 1.278424 10 H s
Vector 172 Occ=0.000000D+00 E= 3.313155D+00
MO Center= -5.3D-01, 3.3D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.124954 3 C s 51 3.030850 2 C s
47 -1.226765 2 C s 140 -1.096430 6 C dxy
65 -1.074311 2 C dyz 125 1.063043 6 C s
78 -1.052057 3 C py 129 1.007702 6 C s
90 0.864294 3 C dxx 48 -0.811852 2 C px
Vector 173 Occ=0.000000D+00 E= 3.313334D+00
MO Center= -1.0D-01, 5.4D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.950355 6 C s 80 2.926155 3 C s
62 1.321133 2 C dxy 125 1.244423 6 C s
47 -1.095242 2 C s 126 -1.049849 6 C px
77 -0.939616 3 C px 94 -0.933632 3 C dyz
51 -0.842593 2 C s 56 -0.844707 2 C dxy
Vector 174 Occ=0.000000D+00 E= 3.339255D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.051217 2 C s 129 -4.052534 6 C s
79 -2.213494 3 C pz 49 -1.497892 2 C py
141 -1.376897 6 C dxz 81 1.301304 3 C px
62 -1.249023 2 C dxy 126 -1.186108 6 C px
203 1.185216 10 H s 193 -1.173153 9 H s
Vector 175 Occ=0.000000D+00 E= 3.386640D+00
MO Center= -5.6D-01, 7.5D-01, 4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.239240 2 C s 129 -4.236511 6 C s
77 -2.745443 3 C px 79 -2.007856 3 C pz
193 2.007216 9 H s 203 -1.973027 10 H s
125 1.907186 6 C s 47 -1.873604 2 C s
81 1.828885 3 C px 49 -1.573878 2 C py
Vector 176 Occ=0.000000D+00 E= 3.396939D+00
MO Center= -3.6D-01, 5.3D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.577092 3 C s 213 2.227426 11 H s
183 2.174701 8 H s 76 2.037810 3 C s
72 -1.701332 3 C s 107 1.643835 5 H s
97 1.607147 4 H s 128 1.530142 6 C pz
95 -1.376178 3 C dzz 44 -1.315033 2 C px
Vector 177 Occ=0.000000D+00 E= 3.403133D+00
MO Center= -5.7D-01, 7.7D-01, 4.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.500399 2 C s 125 -2.507694 6 C s
183 -2.499004 8 H s 77 2.475188 3 C px
213 2.475127 11 H s 78 2.074723 3 C py
48 1.732818 2 C px 128 1.505468 6 C pz
97 -1.482495 4 H s 107 1.463333 5 H s
Vector 178 Occ=0.000000D+00 E= 3.421765D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.134669 3 C s 126 1.968104 6 C px
92 1.876840 3 C dxz 49 -1.732128 2 C py
65 -1.536807 2 C dyz 47 -1.474564 2 C s
125 -1.439419 6 C s 51 1.416009 2 C s
129 1.385810 6 C s 45 -1.274738 2 C py
Vector 179 Occ=0.000000D+00 E= 3.486744D+00
MO Center= -6.0D-01, 8.1D-01, 5.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.671063 3 C dxy 80 1.999129 3 C s
47 -1.832596 2 C s 76 1.823357 3 C s
125 -1.829605 6 C s 140 1.496190 6 C dxy
85 -1.455616 3 C dxy 94 -1.408828 3 C dyz
65 -1.326668 2 C dyz 126 1.195872 6 C px
Vector 180 Occ=0.000000D+00 E= 3.494046D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.295038 3 C dxz 97 2.245822 4 H s
107 2.216729 5 H s 72 -2.079755 3 C s
93 -1.634466 3 C dyy 193 1.365146 9 H s
203 1.369201 10 H s 76 -1.302726 3 C s
141 1.301098 6 C dxz 43 -1.285267 2 C s
Vector 181 Occ=0.000000D+00 E= 3.554795D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.309502 2 C s 129 -3.310367 6 C s
47 -1.640492 2 C s 125 1.626570 6 C s
63 -1.579241 2 C dxz 203 -1.548959 10 H s
193 1.510443 9 H s 143 1.309094 6 C dyz
140 1.285243 6 C dxy 141 1.209663 6 C dxz
Vector 182 Occ=0.000000D+00 E= 3.565278D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.652441 5 H s 97 3.614836 4 H s
51 3.137877 2 C s 129 -3.113737 6 C s
75 2.470242 3 C pz 47 -2.383017 2 C s
125 2.358949 6 C s 92 -2.086146 3 C dxz
79 1.842568 3 C pz 93 -1.850123 3 C dyy
Vector 183 Occ=0.000000D+00 E= 3.588616D+00
MO Center= -3.7D-01, 4.9D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.030493 9 H s 203 2.971134 10 H s
95 -2.350128 3 C dzz 61 -2.256688 2 C dxx
94 2.237449 3 C dyz 72 -2.054698 3 C s
76 1.888247 3 C s 143 -1.868804 6 C dyz
48 1.831024 2 C px 141 -1.679714 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.685511D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.487819 3 C s 51 -4.770369 2 C s
129 -4.762958 6 C s 122 -1.143283 6 C px
98 -1.119437 4 H s 108 -1.121316 5 H s
91 -1.056600 3 C dxy 130 1.009752 6 C px
74 0.959233 3 C py 45 0.945136 2 C py
Vector 185 Occ=0.000000D+00 E= 3.745663D+00
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.042359 6 C s 51 2.029951 2 C s
125 -1.611837 6 C s 47 1.603066 2 C s
48 1.440988 2 C px 128 1.339160 6 C pz
52 1.243089 2 C px 79 -1.168977 3 C pz
6 -1.113031 1 Cl s 150 1.108908 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.773702D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.450568 3 C s 129 -2.028774 6 C s
51 -2.015494 2 C s 76 1.508597 3 C s
47 -0.836861 2 C s 125 -0.832946 6 C s
57 -0.578731 2 C dxz 63 0.578902 2 C dxz
166 0.566378 7 Cl s 22 0.562640 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.784867D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.966477 2 C s 125 -0.961991 6 C s
141 -0.761377 6 C dxz 62 0.680024 2 C dxy
79 -0.672845 3 C pz 140 -0.580788 6 C dxy
124 -0.549207 6 C pz 64 -0.533527 2 C dyy
6 -0.527064 1 Cl s 150 0.529033 7 Cl s
Vector 188 Occ=0.000000D+00 E= 3.828432D+00
MO Center= -6.3D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.023224 3 C s 129 -2.286997 6 C s
51 -2.264762 2 C s 76 -1.510430 3 C s
107 -1.101966 5 H s 78 1.095990 3 C py
97 -1.101155 4 H s 72 1.044759 3 C s
95 0.921627 3 C dzz 108 -0.922754 5 H s
Vector 189 Occ=0.000000D+00 E= 3.842608D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.343904 3 C pz 193 -1.094876 9 H s
203 1.091827 10 H s 78 -1.047732 3 C py
98 1.050143 4 H s 108 -1.036086 5 H s
79 0.995907 3 C pz 61 0.893060 2 C dxx
43 0.813716 2 C s 82 -0.812669 3 C py
Vector 190 Occ=0.000000D+00 E= 3.873706D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.438687 3 C s 129 -2.118509 6 C s
51 -2.087411 2 C s 72 0.851861 3 C s
97 -0.818895 4 H s 107 -0.812483 5 H s
82 -0.668659 3 C py 6 -0.645902 1 Cl s
150 -0.648280 7 Cl s 95 0.628036 3 C dzz
Vector 191 Occ=0.000000D+00 E= 3.927737D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.814140 2 C s 129 -2.779575 6 C s
79 -1.412112 3 C pz 47 -1.331624 2 C s
125 1.314454 6 C s 6 1.189277 1 Cl s
150 -1.186444 7 Cl s 127 -1.038123 6 C py
49 -1.029129 2 C py 48 -0.944453 2 C px
Vector 192 Occ=0.000000D+00 E= 3.948002D+00
MO Center= -3.0D-01, 4.3D-01, 2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.715771 2 C s 129 -2.694771 6 C s
50 -1.147252 2 C pz 127 0.951192 6 C py
81 0.903870 3 C px 82 0.878314 3 C py
77 -0.796742 3 C px 130 0.706362 6 C px
108 0.668853 5 H s 98 -0.662829 4 H s
Vector 193 Occ=0.000000D+00 E= 3.953053D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.980955 3 C s 50 -1.405628 2 C pz
72 -1.177248 3 C s 127 -0.974405 6 C py
125 -0.878714 6 C s 166 -0.880623 7 Cl s
22 -0.871580 1 Cl s 6 -0.858280 1 Cl s
93 -0.857797 3 C dyy 47 -0.847725 2 C s
Vector 194 Occ=0.000000D+00 E= 4.037174D+00
MO Center= -3.2D-01, 4.6D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.800782 3 C s 47 -2.582740 2 C s
125 -2.592079 6 C s 80 1.526999 3 C s
126 1.210171 6 C px 78 -1.159382 3 C py
72 -1.121683 3 C s 48 -1.103544 2 C px
77 0.829300 3 C px 93 -0.819141 3 C dyy
Vector 195 Occ=0.000000D+00 E= 4.046873D+00
MO Center= -5.0D-01, 6.7D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.850050 2 C s 129 -3.842851 6 C s
166 1.351064 7 Cl s 203 1.349775 10 H s
22 -1.342325 1 Cl s 193 -1.345385 9 H s
47 1.303938 2 C s 125 -1.251022 6 C s
122 -1.153235 6 C px 77 -1.101527 3 C px
Vector 196 Occ=0.000000D+00 E= 4.091053D+00
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.911217 2 C s 129 -3.909691 6 C s
22 -1.860520 1 Cl s 166 1.858440 7 Cl s
47 1.494438 2 C s 125 -1.499959 6 C s
150 -1.129180 7 Cl s 6 1.116952 1 Cl s
73 -1.079106 3 C px 184 -0.974204 8 H s
Vector 197 Occ=0.000000D+00 E= 4.132330D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.376670 3 C s 76 3.315840 3 C s
78 -1.495801 3 C py 72 -1.461967 3 C s
95 -1.121702 3 C dzz 77 1.092671 3 C px
79 -0.971227 3 C pz 51 -0.905685 2 C s
61 -0.884063 2 C dxx 6 -0.852166 1 Cl s
Vector 198 Occ=0.000000D+00 E= 4.322364D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.657949 1 Cl s 150 5.666030 7 Cl s
51 4.007361 2 C s 129 4.005848 6 C s
22 -3.883978 1 Cl s 166 -3.886495 7 Cl s
5 2.755781 1 Cl s 149 2.759310 7 Cl s
37 -2.164163 1 Cl dzz 179 -2.125232 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400109D+00
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.651126 1 Cl s 150 -8.614006 7 Cl s
5 4.715772 1 Cl s 149 -4.696002 7 Cl s
32 -3.247108 1 Cl dxx 35 -3.231282 1 Cl dyy
176 3.229968 7 Cl dxx 181 3.195652 7 Cl dzz
37 -3.160777 1 Cl dzz 179 3.172069 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.404301D+00
MO Center= 6.8D-03, -2.2D-03, 5.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.748616 7 Cl s 6 6.709141 1 Cl s
149 3.590759 7 Cl s 5 3.568853 1 Cl s
32 -2.526974 1 Cl dxx 35 -2.526159 1 Cl dyy
176 -2.529278 7 Cl dxx 181 -2.482784 7 Cl dzz
179 -2.459538 7 Cl dyy 37 -2.375401 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.638524D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.512499 6 C s 51 5.481886 2 C s
22 -1.943621 1 Cl s 166 1.942391 7 Cl s
73 1.392153 3 C px 122 1.129505 6 C px
184 -1.036356 8 H s 214 1.037374 11 H s
45 0.965772 2 C py 77 0.963847 3 C px
Vector 202 Occ=0.000000D+00 E= 4.737074D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.790561 3 C s 51 -3.760795 2 C s
129 -3.722482 6 C s 76 -1.852218 3 C s
72 1.473338 3 C s 125 1.370428 6 C s
47 1.363338 2 C s 90 1.178142 3 C dxx
93 1.014372 3 C dyy 95 0.955909 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.855969D+00
MO Center= 3.4D-01, 6.4D-01, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.690769 2 C s 129 -1.226118 6 C s
52 1.097529 2 C px 131 0.967488 6 C py
214 0.954375 11 H s 124 -0.919262 6 C pz
213 -0.895430 11 H s 132 0.854174 6 C pz
80 -0.828525 3 C s 204 -0.787136 10 H s
Vector 204 Occ=0.000000D+00 E= 4.857553D+00
MO Center= -9.1D-01, 1.4D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.399248 3 C s 129 -1.289652 6 C s
44 -1.166864 2 C px 76 -1.118644 3 C s
72 1.036673 3 C s 193 -0.961656 9 H s
93 0.953870 3 C dyy 22 -0.852800 1 Cl s
196 -0.849042 9 H px 203 -0.836464 10 H s
Vector 205 Occ=0.000000D+00 E= 4.930155D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.273448 2 C s 129 -2.271333 6 C s
75 1.234566 3 C pz 82 1.174649 3 C py
97 1.085430 4 H s 107 -1.085351 5 H s
83 -1.057570 3 C pz 98 -1.016736 4 H s
108 1.017519 5 H s 112 0.874876 5 H pz
Vector 206 Occ=0.000000D+00 E= 8.590346D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.349409 2 C s 125 -6.341222 6 C s
43 4.227896 2 C s 121 -4.208535 6 C s
55 -2.264009 2 C dxx 58 -2.271256 2 C dyy
60 -2.274910 2 C dzz 136 2.265983 6 C dyy
138 2.267184 6 C dzz 133 2.251812 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.603657D+00
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.341124 6 C s 47 4.298687 2 C s
121 4.152071 6 C s 43 4.123159 2 C s
76 3.226808 3 C s 72 3.094911 3 C s
133 -2.065164 6 C dxx 136 -2.040811 6 C dyy
55 -2.029196 2 C dxx 58 -2.036950 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.672894D+00
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.770451 3 C s 72 5.194414 3 C s
47 -3.923398 2 C s 125 -3.884802 6 C s
87 -2.844747 3 C dyy 89 -2.851158 3 C dzz
84 -2.814823 3 C dxx 95 -2.679113 3 C dzz
93 -2.621833 3 C dyy 90 -2.546643 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416276D+01
MO Center= 2.6D-01, -3.5D-01, -2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.789007 7 Cl s 6 3.752485 1 Cl s
149 3.422516 7 Cl s 5 3.389214 1 Cl s
147 -2.233357 7 Cl s 3 -2.211905 1 Cl s
170 -1.863535 7 Cl dxx 173 -1.863670 7 Cl dyy
175 -1.864480 7 Cl dzz 26 -1.844160 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417635D+01
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.798562 1 Cl s 150 -3.761813 7 Cl s
5 3.475965 1 Cl s 149 -3.443092 7 Cl s
3 -2.233498 1 Cl s 147 2.212045 7 Cl s
26 -1.873930 1 Cl dxx 29 -1.875812 1 Cl dyy
31 -1.879078 1 Cl dzz 170 1.857061 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581775D+01
MO Center= 2.6D-01, -3.4D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.116732 1 Cl py 156 2.115351 7 Cl pz
8 2.099812 1 Cl py 153 2.098523 7 Cl pz
14 -1.507977 1 Cl py 159 -1.507865 7 Cl pz
10 -1.182969 1 Cl px 7 -1.173555 1 Cl px
154 -0.951734 7 Cl px 151 -0.944060 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586235D+01
MO Center= 2.4D-01, -3.4D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.385717 1 Cl py 8 2.367500 1 Cl py
156 -1.847557 7 Cl pz 153 -1.833516 7 Cl pz
14 -1.703927 1 Cl py 154 1.519896 7 Cl px
151 1.508233 7 Cl px 159 1.319974 7 Cl pz
157 -1.085165 7 Cl px 17 0.935209 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598424D+01
MO Center= 2.7D-01, -3.5D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.363781 1 Cl px 7 2.348435 1 Cl px
13 -1.705241 1 Cl px 154 1.626323 7 Cl px
151 1.615636 7 Cl px 155 1.620109 7 Cl py
152 1.609705 7 Cl py 157 -1.172264 7 Cl px
158 -1.169959 7 Cl py 129 0.997800 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600884D+01
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.935999 3 C s 10 2.100083 1 Cl px
7 2.086824 1 Cl px 154 -2.059815 7 Cl px
151 -2.046683 7 Cl px 13 -1.516581 1 Cl px
157 1.485983 7 Cl px 11 1.218592 1 Cl py
155 -1.223884 7 Cl py 8 1.210809 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.693802D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.468017 1 Cl pz 12 2.461823 1 Cl pz
152 2.022217 7 Cl py 155 2.017045 7 Cl py
15 -1.926080 1 Cl pz 158 -1.579554 7 Cl py
18 1.434422 1 Cl pz 153 -1.183776 7 Cl pz
156 -1.180713 7 Cl pz 161 1.182916 7 Cl py
Vector 216 Occ=0.000000D+00 E= 2.725024D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.536214 1 Cl pz 12 2.523745 1 Cl pz
47 -2.115698 2 C s 125 2.114163 6 C s
15 -2.008489 1 Cl pz 152 -1.855426 7 Cl py
155 -1.846007 7 Cl py 18 1.544478 1 Cl pz
158 1.473164 7 Cl py 153 1.368401 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477490D+01
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.733552 3 C s 47 4.074670 2 C s
125 4.085177 6 C s 72 3.720306 3 C s
43 3.366623 2 C s 121 3.369720 6 C s
68 -2.805761 3 C s 39 -2.488248 2 C s
117 -2.492305 6 C s 90 -1.835846 3 C dxx
Vector 218 Occ=0.000000D+00 E= 3.495552D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.497853 2 C s 125 -7.500305 6 C s
43 3.538294 2 C s 121 -3.535594 6 C s
39 -3.191045 2 C s 117 3.190863 6 C s
61 -2.446722 2 C dxx 142 2.404668 6 C dyy
66 -2.271319 2 C dzz 144 2.231539 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.546164D+01
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.705228 3 C s 47 -5.713213 2 C s
125 -5.698560 6 C s 72 3.686363 3 C s
68 -3.570238 3 C s 95 -2.726599 3 C dzz
93 -2.660244 3 C dyy 90 -2.595043 3 C dxx
80 2.264545 3 C s 87 -2.187044 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211392D+02
MO Center= 2.7D-01, -3.5D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.408083 7 Cl s 2 1.390558 1 Cl s
147 -1.256313 7 Cl s 3 -1.240673 1 Cl s
145 -1.106606 7 Cl s 1 -1.092834 1 Cl s
150 0.854422 7 Cl s 6 0.843801 1 Cl s
149 0.766558 7 Cl s 5 0.756885 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211507D+02
MO Center= 2.4D-01, -3.4D-01, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.408173 1 Cl s 146 -1.390648 7 Cl s
3 -1.256752 1 Cl s 147 1.241115 7 Cl s
1 -1.106625 1 Cl s 145 1.092852 7 Cl s
6 0.853744 1 Cl s 150 -0.843032 7 Cl s
5 0.778622 1 Cl s 149 -0.769083 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.921 0.917 0.922
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.918 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.984 0.990 0.975 0.983 0.987 0.976 0.842 0.835 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.999 0.999 1.000 0.998 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 50 49
overlap 0.999 0.999 0.999 0.999 0.966 0.836 0.964 0.835 0.985 0.987
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.996 0.995 0.997 0.996 0.995 0.998 0.999 0.996 0.977 0.977
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.985 0.985 0.998 1.000 0.992 0.991 0.991 0.962 0.978 0.705
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 73 74 75 76 77 78 79 80
overlap 0.965 0.703 0.986 0.990 0.986 0.991 0.979 0.989 0.991 0.996
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 83 82 84 85 86 88 87 89 90
overlap 0.976 0.971 0.992 0.995 0.995 0.997 0.982 0.985 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.998 0.999 0.999 0.999 0.999 0.999 0.998 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.997 0.999 0.999 1.000 1.000 1.000 0.988
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 128 127 130 129
overlap 0.988 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 141
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.985
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 142 143 144 145 147 146 148 149 150
overlap 0.978 0.985 0.977 0.995 0.996 0.998 0.985 0.986 0.997 1.000
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.994 0.994 1.000 1.000 0.999 1.000 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 0.710 0.711 1.000 0.997 0.999 0.997 0.999 0.996 0.996
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.995 0.995 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 0.999 0.999 1.000 0.999 1.000 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.995 0.995 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = 0.01298773 y = -0.01596150 z = -0.01006881
moments of inertia (a.u.)
------------------
943.820244988356 83.093923755411 -477.714258463847
83.093923755411 1284.659343283756 43.149778696926
-477.714258463847 43.149778696926 643.391043963462
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.380873 0.846775 1.114412 -2.342059
1 0 1 0 0.523170 -1.210208 -1.572523 3.305901
1 0 0 1 0.337926 -0.783992 -1.016432 2.138350
2 2 0 0 -24.007841 -146.502787 -140.482013 262.976959
2 1 1 0 0.472269 18.969305 18.051001 -36.548037
2 1 0 1 2.623987 -117.112868 -111.789046 231.525901
2 0 2 0 -27.016820 -60.283959 -57.891260 91.158400
2 0 1 1 0.592649 7.840522 7.075404 -14.323276
2 0 0 2 -24.929271 -213.978633 -204.183799 393.233161
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.632303 -0.105679 -3.648427 0.000860 -0.000079 -0.001982
2 C -2.466587 -0.317509 -0.410490 -0.002543 -0.000327 0.000897
3 C -1.294688 1.772975 1.141532 -0.001839 0.002515 0.001574
4 H -1.806938 3.603919 0.346403 -0.000755 -0.002067 -0.000125
5 H -2.052344 1.682778 3.055568 0.001947 0.000413 -0.001060
6 C 1.552894 1.568196 1.216903 0.000860 0.002144 0.000322
7 Cl 2.583278 -1.190545 2.814216 0.000744 -0.002046 0.000728
8 H -1.774946 -2.192229 0.210095 -0.000480 -0.000667 0.000863
9 H -4.529904 -0.441238 -0.373769 -0.000029 -0.000440 -0.000988
10 H 2.562201 3.138114 2.108099 0.000959 -0.000384 0.000475
11 H 2.343591 1.408394 -0.714121 0.000275 0.000938 -0.000704
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 15.25 |
----------------------------------------
| WALL | 0.03 | 19.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1037.57606313 -4.7D-04 0.00280 0.00087 0.03603 0.10118 951.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.77295 0.00213
2 Stretch 2 3 1.51091 0.00266
3 Stretch 2 8 1.10724 0.00069
4 Stretch 2 9 1.09399 0.00004
5 Stretch 3 4 1.09054 -0.00160
6 Stretch 3 5 1.09038 -0.00172
7 Stretch 3 6 1.51129 0.00280
8 Stretch 6 7 1.77284 0.00226
9 Stretch 6 10 1.09446 0.00038
10 Stretch 6 11 1.10743 0.00068
11 Bend 1 2 3 112.13770 -0.00014
12 Bend 1 2 8 105.12789 0.00010
13 Bend 1 2 9 105.63303 -0.00024
14 Bend 2 3 4 109.80034 -0.00056
15 Bend 2 3 5 108.78169 0.00016
16 Bend 2 3 6 111.78283 0.00059
17 Bend 3 2 8 111.04535 -0.00018
18 Bend 3 2 9 116.34695 0.00072
19 Bend 3 6 7 112.22770 -0.00004
20 Bend 3 6 10 116.32893 0.00068
21 Bend 3 6 11 110.96798 -0.00020
22 Bend 4 3 5 107.81208 0.00016
23 Bend 4 3 6 108.76737 0.00018
24 Bend 5 3 6 109.81438 -0.00055
25 Bend 7 6 10 105.63582 -0.00028
26 Bend 7 6 11 105.12077 0.00008
27 Bend 8 2 9 105.72472 -0.00032
28 Bend 10 6 11 105.73445 -0.00030
29 Torsion 1 2 3 4 55.40625 0.00039
30 Torsion 1 2 3 5 173.17074 0.00036
31 Torsion 1 2 3 6 -65.39835 0.00016
32 Torsion 2 3 6 7 -65.39622 0.00017
33 Torsion 2 3 6 10 172.79501 0.00005
34 Torsion 2 3 6 11 51.88676 0.00011
35 Torsion 4 3 2 8 172.69118 0.00031
36 Torsion 4 3 2 9 -66.33774 0.00028
37 Torsion 4 3 6 7 173.20015 0.00037
38 Torsion 4 3 6 10 51.39137 0.00025
39 Torsion 4 3 6 11 -69.51688 0.00031
40 Torsion 5 3 2 8 -69.54433 0.00028
41 Torsion 5 3 2 9 51.42674 0.00025
42 Torsion 5 3 6 7 55.43600 0.00038
43 Torsion 5 3 6 10 -66.37277 0.00026
44 Torsion 5 3 6 11 172.71898 0.00032
45 Torsion 6 3 2 8 51.88658 0.00008
46 Torsion 6 3 2 9 172.85766 0.00004
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 913.3
Time prior to 1st pass: 913.3
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5759020386 -1.32D+03 2.28D-04 4.05D-04 924.0
2.49D-04 3.82D-04
d= 0,ls=0.0,diis 2 -1037.5762444943 -3.42D-04 3.14D-05 7.39D-06 934.8
2.36D-05 6.96D-06
d= 0,ls=0.0,diis 3 -1037.5762494095 -4.92D-06 1.37D-05 4.28D-06 945.5
1.45D-05 4.09D-06
d= 0,ls=0.0,diis 4 -1037.5762512305 -1.82D-06 4.76D-06 7.12D-07 956.0
4.86D-06 7.47D-07
d= 0,ls=0.0,diis 5 -1037.5762516325 -4.02D-07 1.79D-06 1.47D-07 966.5
3.40D-06 1.39D-07
Total DFT energy = -1037.576251632540
One electron energy = -1968.816939255697
Coulomb energy = 727.309299126541
Exchange-Corr. energy = -74.214604910646
Nuclear repulsion energy = 278.145993407261
Numeric. integr. density = 56.999972943233
Total iterative time = 53.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019739D+02
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 6.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653773 1 Cl s 1 0.411754 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019739D+02
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 6.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653773 7 Cl s 145 0.411754 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050269D+01
MO Center= 8.2D-01, 8.3D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565117 6 C s 117 0.455314 6 C s
125 0.058327 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050255D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565117 2 C s 39 0.455313 2 C s
47 0.058271 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044553D+01
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565117 3 C s 68 0.455101 3 C s
76 0.064613 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780960D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609490 7 Cl s 147 0.503539 7 Cl s
146 -0.328094 7 Cl s 145 -0.121797 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780953D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609490 1 Cl s 3 0.503539 1 Cl s
2 -0.328094 1 Cl s 1 -0.121798 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515695D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.892687 7 Cl py 153 0.839071 7 Cl pz
155 0.239662 7 Cl py 156 0.225256 7 Cl pz
151 -0.123661 7 Cl px 158 0.038771 7 Cl py
159 0.036220 7 Cl pz 154 -0.033201 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515693D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 5.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.022922 1 Cl px 8 -0.661820 1 Cl py
10 0.274620 1 Cl px 9 -0.178445 1 Cl pz
11 -0.177674 1 Cl py 12 -0.047915 1 Cl pz
13 0.044308 1 Cl px 14 -0.028618 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515204D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.883809 7 Cl pz 152 -0.781816 7 Cl py
151 0.351138 7 Cl px 156 0.237285 7 Cl pz
155 -0.209912 7 Cl py 154 0.094277 7 Cl px
159 0.038506 7 Cl pz 158 -0.034290 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515194D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.192389 1 Cl pz 12 0.320141 1 Cl pz
8 -0.306212 1 Cl py 11 -0.082208 1 Cl py
15 0.052127 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505637D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174029 7 Cl px 152 0.328186 7 Cl py
154 0.315120 7 Cl px 153 -0.176134 7 Cl pz
155 0.088088 7 Cl py 157 0.050254 7 Cl px
156 -0.047275 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505632D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.992491 1 Cl py 7 0.685573 1 Cl px
11 0.266393 1 Cl py 9 0.249048 1 Cl pz
10 0.184014 1 Cl px 12 0.066847 1 Cl pz
14 0.042483 1 Cl py 13 0.029348 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.137947D+00
MO Center= -6.8D-03, 1.0D-02, 6.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.396486 1 Cl s 149 0.396431 7 Cl s
4 -0.215374 1 Cl s 148 -0.215339 7 Cl s
43 0.192421 2 C s 121 0.192484 6 C s
72 0.142604 3 C s 6 0.118638 1 Cl s
150 0.118615 7 Cl s 3 -0.116030 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.114792D+00
MO Center= 1.1D-01, -1.6D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468579 1 Cl s 149 -0.468835 7 Cl s
4 -0.254690 1 Cl s 148 0.254830 7 Cl s
43 0.159030 2 C s 121 -0.158982 6 C s
6 0.148926 1 Cl s 150 -0.149011 7 Cl s
3 -0.137279 1 Cl s 147 0.137352 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.004729D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329596 1 Cl s 72 -0.327728 3 C s
149 0.329255 7 Cl s 4 -0.177439 1 Cl s
148 -0.177252 7 Cl s 43 -0.169862 2 C s
121 -0.169994 6 C s 6 0.119875 1 Cl s
150 0.119727 7 Cl s 68 0.118712 3 C s
Vector 17 Occ=1.000000D+00 E=-9.116179D-01
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.316302 2 C s 121 -0.316209 6 C s
5 -0.246534 1 Cl s 149 0.246578 7 Cl s
4 0.132964 1 Cl s 148 -0.132982 7 Cl s
6 -0.108362 1 Cl s 150 0.108360 7 Cl s
39 -0.104722 2 C s 117 0.104685 6 C s
Vector 18 Occ=1.000000D+00 E=-8.269435D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268520 3 C s 43 -0.208853 2 C s
121 -0.208869 6 C s 5 0.160406 1 Cl s
149 0.160484 7 Cl s 76 0.135204 3 C s
122 -0.098814 6 C px 68 -0.094613 3 C s
18 -0.094136 1 Cl pz 45 0.093176 2 C py
Vector 19 Occ=1.000000D+00 E=-7.251220D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182583 2 C px 80 -0.177285 3 C s
193 -0.146469 9 H s 203 -0.146453 10 H s
16 0.130223 1 Cl px 40 0.125710 2 C px
124 -0.117607 6 C pz 123 -0.112421 6 C py
48 0.104608 2 C px 74 -0.096580 3 C py
Vector 20 Occ=1.000000D+00 E=-7.148671D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.160113 3 C pz 124 0.143638 6 C pz
45 -0.138948 2 C py 18 -0.133161 1 Cl pz
51 0.132858 2 C s 129 -0.132512 6 C s
160 -0.121508 7 Cl px 183 0.120509 8 H s
213 -0.120187 11 H s 161 0.118098 7 Cl py
Vector 21 Occ=1.000000D+00 E=-6.742963D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212202 1 Cl pz 162 0.194908 7 Cl pz
123 0.159093 6 C py 9 -0.133907 1 Cl pz
161 -0.133093 7 Cl py 73 0.125643 3 C px
46 -0.124637 2 C pz 153 -0.120957 7 Cl pz
6 -0.115980 1 Cl s 127 0.116245 6 C py
Vector 22 Occ=1.000000D+00 E=-6.573638D-01
MO Center= 4.2D-02, -5.7D-02, -3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.248840 7 Cl py 18 0.243643 1 Cl pz
152 -0.154615 7 Cl py 9 -0.152637 1 Cl pz
124 0.139724 6 C pz 160 -0.132379 7 Cl px
46 -0.128289 2 C pz 45 0.125695 2 C py
16 -0.114083 1 Cl px 158 0.112869 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.341519D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.212113 1 Cl px 44 0.170151 2 C px
122 0.170746 6 C px 73 -0.153505 3 C px
161 0.140689 7 Cl py 48 0.133015 2 C px
160 0.130578 7 Cl px 7 -0.128885 1 Cl px
40 0.112677 2 C px 193 -0.112478 9 H s
Vector 24 Occ=1.000000D+00 E=-6.159856D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250309 7 Cl pz 17 0.201846 1 Cl py
18 -0.174435 1 Cl pz 153 -0.152472 7 Cl pz
74 -0.143922 3 C py 8 -0.122014 1 Cl py
97 -0.119613 4 H s 107 -0.119656 5 H s
159 0.112594 7 Cl pz 165 0.110667 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.855220D-01
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.201007 7 Cl py 18 0.187645 1 Cl pz
75 0.187101 3 C pz 97 -0.174825 4 H s
107 0.174573 5 H s 51 -0.149441 2 C s
129 0.149190 6 C s 74 -0.144986 3 C py
79 0.141140 3 C pz 71 0.129578 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.591511D-01
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.331733 7 Cl pz 16 0.278140 1 Cl px
17 -0.242060 1 Cl py 153 -0.197589 7 Cl pz
165 0.189327 7 Cl pz 161 0.169966 7 Cl py
7 -0.164397 1 Cl px 19 0.162926 1 Cl px
159 0.148390 7 Cl pz 8 0.143424 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.467281D-01
MO Center= 1.7D-01, -2.2D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.497984 3 C s 16 -0.351664 1 Cl px
160 0.338453 7 Cl px 7 0.209615 1 Cl px
19 -0.210270 1 Cl px 151 -0.201882 7 Cl px
163 0.200842 7 Cl px 161 0.183237 7 Cl py
17 -0.164900 1 Cl py 13 -0.157540 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.407484D-01
MO Center= 3.1D-02, -4.3D-02, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.319091 1 Cl py 162 0.272116 7 Cl pz
8 -0.187926 1 Cl py 20 0.186226 1 Cl py
160 -0.182506 7 Cl px 153 -0.159618 7 Cl pz
165 0.156856 7 Cl pz 16 -0.146574 1 Cl px
14 0.140929 1 Cl py 161 0.126629 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.327637D-01
MO Center= 8.9D-02, -1.2D-01, -7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.363103 7 Cl px 17 0.317884 1 Cl py
163 0.219325 7 Cl px 151 -0.216185 7 Cl px
16 0.208208 1 Cl px 20 0.190971 1 Cl py
8 -0.188669 1 Cl py 157 0.162609 7 Cl px
14 0.141713 1 Cl py 19 0.128544 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.780953D-01
MO Center= 6.9D-03, -1.1D-02, -8.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.588456 2 C s 129 1.588498 6 C s
22 -1.100228 1 Cl s 166 -1.100237 7 Cl s
80 -1.079814 3 C s 47 0.716584 2 C s
125 0.716213 6 C s 54 -0.477223 2 C pz
131 -0.440328 6 C py 21 -0.404423 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.719010D-01
MO Center= 1.5D-03, 1.0D-03, 2.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.035013 2 C s 129 1.039382 6 C s
22 0.984647 1 Cl s 166 -0.988275 7 Cl s
54 0.483347 2 C pz 21 0.372197 1 Cl pz
25 0.371042 1 Cl pz 47 -0.368811 2 C s
125 0.370401 6 C s 131 -0.363201 6 C py
Vector 32 Occ=0.000000D+00 E=-1.452437D-01
MO Center= -9.8D-02, 1.4D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.262183 3 C s 76 0.832623 3 C s
185 -0.756842 8 H s 215 -0.758243 11 H s
53 -0.516998 2 C py 195 -0.498529 9 H s
205 -0.500406 10 H s 130 0.431392 6 C px
131 0.408391 6 C py 22 0.403206 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.188445D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.502775 3 C s 51 -1.297224 2 C s
129 -1.299049 6 C s 185 1.162153 8 H s
215 1.166633 11 H s 109 -0.709115 5 H s
99 -0.704112 4 H s 76 0.663884 3 C s
195 -0.655615 9 H s 205 -0.651970 10 H s
Vector 34 Occ=0.000000D+00 E=-1.184244D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.030453 4 H s 109 -1.028848 5 H s
51 0.824850 2 C s 129 -0.815836 6 C s
185 -0.805923 8 H s 215 0.799336 11 H s
195 -0.720012 9 H s 205 0.721603 10 H s
83 0.703448 3 C pz 98 0.414759 4 H s
Vector 35 Occ=0.000000D+00 E=-1.063623D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 1.467619 9 H s 205 -1.466300 10 H s
131 1.442378 6 C py 99 1.275715 4 H s
109 -1.276839 5 H s 82 -1.105670 3 C py
52 1.025937 2 C px 54 -1.009632 2 C pz
81 -0.982519 3 C px 166 0.754552 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.870450D-02
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.990453 3 C s 195 1.899675 9 H s
205 1.902555 10 H s 99 -1.426207 4 H s
109 -1.428145 5 H s 129 -1.042688 6 C s
51 -1.035363 2 C s 52 0.833887 2 C px
131 -0.824532 6 C py 215 -0.814482 11 H s
Vector 37 Occ=0.000000D+00 E=-8.425158D-02
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.896307 3 C s 51 -10.813796 2 C s
129 -10.818729 6 C s 82 -2.997666 3 C py
130 2.957226 6 C px 52 -2.266318 2 C px
76 2.273395 3 C s 53 -2.216495 2 C py
81 2.187092 3 C px 83 -1.923944 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.648128D-02
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.299327 8 H s 215 -2.297805 11 H s
99 1.343909 4 H s 109 -1.339977 5 H s
195 -1.199965 9 H s 205 1.192735 10 H s
132 -1.026076 6 C pz 54 -1.009255 2 C pz
22 -0.808937 1 Cl s 166 0.806465 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.256956D-02
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.056522 2 C s 129 -5.038614 6 C s
130 2.784318 6 C px 53 2.278767 2 C py
83 1.874565 3 C pz 52 1.854752 2 C px
99 1.543833 4 H s 109 -1.542480 5 H s
22 -1.250492 1 Cl s 166 1.247531 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.313273D-02
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.725877 3 C s 22 -2.418903 1 Cl s
166 -2.427508 7 Cl s 129 1.803228 6 C s
51 1.791619 2 C s 54 -1.492036 2 C pz
82 -1.415834 3 C py 131 -1.317037 6 C py
25 -1.105806 1 Cl pz 81 1.039825 3 C px
Vector 41 Occ=0.000000D+00 E=-4.182622D-02
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.973581 2 C s 129 -4.973397 6 C s
22 -2.562295 1 Cl s 166 2.539591 7 Cl s
99 -2.344337 4 H s 109 2.345558 5 H s
131 2.033554 6 C py 185 -1.999653 8 H s
215 1.999617 11 H s 52 1.968073 2 C px
Vector 42 Occ=0.000000D+00 E=-3.541753D-02
MO Center= 5.7D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.525601 3 C s 166 -1.771371 7 Cl s
22 -1.759038 1 Cl s 25 -1.475062 1 Cl pz
167 1.288939 7 Cl px 195 1.082751 9 H s
205 1.080772 10 H s 52 1.044363 2 C px
131 -0.872548 6 C py 168 -0.841457 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.864505D-02
MO Center= -1.4D-01, 1.7D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.461203 3 C s 51 -9.159412 2 C s
129 -8.941121 6 C s 130 3.514272 6 C px
82 -2.743529 3 C py 54 -2.275141 2 C pz
52 -2.149004 2 C px 53 -2.016405 2 C py
81 1.937206 3 C px 83 -1.779454 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.769423D-02
MO Center= 3.4D-01, -4.6D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.232239 6 C s 51 10.051183 2 C s
81 4.786129 3 C px 53 3.416211 2 C py
130 3.325497 6 C px 83 2.479713 3 C pz
82 1.843001 3 C py 54 1.509866 2 C pz
132 -1.408640 6 C pz 185 1.355684 8 H s
Vector 45 Occ=0.000000D+00 E=-1.582189D-02
MO Center= -7.3D-01, 1.0D+00, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.549669 3 C s 76 -1.747749 3 C s
22 1.689430 1 Cl s 166 1.697660 7 Cl s
131 1.321843 6 C py 205 -1.191648 10 H s
195 -1.179499 9 H s 82 -1.110249 3 C py
51 -1.031918 2 C s 129 -1.009746 6 C s
Vector 46 Occ=0.000000D+00 E=-1.235178D-02
MO Center= -3.4D-02, 5.0D-02, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.623997 6 C py 52 1.486053 2 C px
169 -1.222959 7 Cl pz 23 -1.171149 1 Cl px
82 -1.140295 3 C py 81 -1.043708 3 C px
24 0.767370 1 Cl py 54 -0.764120 2 C pz
168 -0.718234 7 Cl py 47 -0.710070 2 C s
Vector 47 Occ=0.000000D+00 E=-1.122500D-02
MO Center= 3.7D-02, -7.2D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.464396 3 C s 51 -9.802867 2 C s
129 -8.972522 6 C s 82 -2.138689 3 C py
109 -1.719943 5 H s 195 1.576081 9 H s
205 1.528397 10 H s 83 -1.463420 3 C pz
99 -1.452776 4 H s 81 1.406525 3 C px
Vector 48 Occ=0.000000D+00 E=-1.077748D-02
MO Center= -2.1D-01, 3.1D-01, -8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.476146 6 C s 51 -3.856441 2 C s
53 -2.711783 2 C py 132 2.586832 6 C pz
166 -2.139942 7 Cl s 22 2.119979 1 Cl s
81 -1.785136 3 C px 80 -1.597394 3 C s
99 1.538979 4 H s 130 -1.535574 6 C px
Vector 49 Occ=0.000000D+00 E= 6.258384D-03
MO Center= -2.0D-01, 2.9D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.485820 6 C s 51 15.288614 2 C s
81 4.032827 3 C px 83 4.018004 3 C pz
22 -3.941547 1 Cl s 166 3.959641 7 Cl s
215 3.148147 11 H s 185 -3.093906 8 H s
99 2.335984 4 H s 109 -2.331987 5 H s
Vector 50 Occ=0.000000D+00 E= 6.756356D-03
MO Center= -3.4D-01, 4.4D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.131203 2 C s 129 9.799450 6 C s
80 -7.166713 3 C s 82 3.233451 3 C py
132 -2.563813 6 C pz 81 -2.312640 3 C px
185 -2.160809 8 H s 83 2.125601 3 C pz
215 -2.101250 11 H s 52 1.872478 2 C px
Vector 51 Occ=0.000000D+00 E= 1.187209D-02
MO Center= -8.2D-01, 1.1D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.915098 2 C s 129 -16.964724 6 C s
52 8.726445 2 C px 195 7.827647 9 H s
205 -7.809153 10 H s 131 6.840833 6 C py
22 -6.434840 1 Cl s 166 6.429572 7 Cl s
130 4.823266 6 C px 185 -4.321992 8 H s
Vector 52 Occ=0.000000D+00 E= 1.368820D-02
MO Center= -5.9D-01, 8.0D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.643459 3 C s 185 3.903474 8 H s
215 3.908215 11 H s 129 -3.582798 6 C s
51 -3.558798 2 C s 99 -3.369414 4 H s
109 -3.370353 5 H s 132 2.686957 6 C pz
52 -2.657583 2 C px 205 -2.553541 10 H s
Vector 53 Occ=0.000000D+00 E= 2.497979D-02
MO Center= -1.0D+00, 1.3D+00, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.037438 6 C s 51 10.334908 2 C s
81 6.531213 3 C px 99 -5.305064 4 H s
109 5.283405 5 H s 82 4.847186 3 C py
185 3.874744 8 H s 205 3.879879 10 H s
195 -3.753266 9 H s 53 3.604927 2 C py
Vector 54 Occ=0.000000D+00 E= 2.556213D-02
MO Center= 4.0D-01, -5.0D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.561800 2 C s 129 6.312854 6 C s
215 -4.591964 11 H s 185 -4.233554 8 H s
76 3.038302 3 C s 130 2.445723 6 C px
168 -2.071311 7 Cl py 47 -1.917134 2 C s
125 -1.915747 6 C s 23 1.863872 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.621833D-02
MO Center= -2.6D-01, 3.7D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.846179 3 C pz 99 6.342872 4 H s
109 -6.321892 5 H s 185 5.945232 8 H s
215 -5.946351 11 H s 132 -5.709172 6 C pz
52 -4.077770 2 C px 53 4.072013 2 C py
82 -4.066893 3 C py 81 3.097298 3 C px
Vector 56 Occ=0.000000D+00 E= 3.764993D-02
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.140322 3 C pz 185 4.068411 8 H s
215 -4.065719 11 H s 130 3.537078 6 C px
53 3.348845 2 C py 99 3.292906 4 H s
109 -3.290131 5 H s 81 2.658049 3 C px
22 2.271783 1 Cl s 166 -2.272351 7 Cl s
Vector 57 Occ=0.000000D+00 E= 4.478123D-02
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.652508 3 C s 51 -14.676989 2 C s
129 -14.625540 6 C s 195 5.916039 9 H s
205 5.933194 10 H s 109 -4.604045 5 H s
99 -4.561447 4 H s 53 -4.382708 2 C py
166 3.440357 7 Cl s 22 3.403907 1 Cl s
Vector 58 Occ=0.000000D+00 E= 4.982117D-02
MO Center= 9.2D-02, -1.3D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.364575 1 Cl s 166 -10.343625 7 Cl s
54 8.241556 2 C pz 82 5.892191 3 C py
131 -5.639298 6 C py 81 4.840788 3 C px
132 4.679930 6 C pz 185 -3.944274 8 H s
215 3.928798 11 H s 130 3.792203 6 C px
Vector 59 Occ=0.000000D+00 E= 7.761629D-02
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 49.146221 3 C s 129 -19.195488 6 C s
51 -19.008440 2 C s 130 9.079194 6 C px
22 -8.447966 1 Cl s 82 -8.451492 3 C py
166 -8.441975 7 Cl s 54 -7.998448 2 C pz
81 6.226622 3 C px 83 -5.458385 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.129680D-02
MO Center= -9.6D-02, 1.4D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.462150 3 C s 129 -20.731512 6 C s
51 -20.430764 2 C s 22 12.598517 1 Cl s
166 12.642440 7 Cl s 52 -5.764348 2 C px
131 5.215270 6 C py 130 4.386159 6 C px
25 3.952946 1 Cl pz 53 -3.164489 2 C py
Vector 61 Occ=0.000000D+00 E= 9.005647D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.140950 2 C s 129 -32.121857 6 C s
81 12.832497 3 C px 130 10.544819 6 C px
53 8.141066 2 C py 82 6.745104 3 C py
52 6.613396 2 C px 166 5.746797 7 Cl s
22 -5.694942 1 Cl s 83 4.161889 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.005159D-01
MO Center= 3.0D-02, -3.6D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.717227 6 C s 51 9.151182 2 C s
52 8.761011 2 C px 131 6.475629 6 C py
195 5.077770 9 H s 205 -5.040875 10 H s
215 5.033309 11 H s 185 -4.947133 8 H s
132 4.758645 6 C pz 83 4.109556 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.042445D-01
MO Center= -5.6D-02, 8.3D-02, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.723244 2 C s 129 33.505482 6 C s
80 -28.302537 3 C s 22 -12.689713 1 Cl s
166 -12.727673 7 Cl s 76 -7.149207 3 C s
185 -4.262994 8 H s 215 -4.209462 11 H s
184 -3.692413 8 H s 214 -3.661082 11 H s
Vector 64 Occ=0.000000D+00 E= 1.465055D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.247426 2 C s 129 -55.035558 6 C s
22 -19.721808 1 Cl s 166 19.741313 7 Cl s
81 9.685352 3 C px 52 8.303891 2 C px
131 8.252514 6 C py 130 6.358807 6 C px
53 5.612612 2 C py 25 -4.823399 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.598728D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.384466 3 C s 129 -10.038893 6 C s
22 -9.653874 1 Cl s 51 -9.631850 2 C s
166 -9.510688 7 Cl s 82 -5.406164 3 C py
98 -4.985337 4 H s 108 -4.965062 5 H s
54 -4.885167 2 C pz 76 4.687793 3 C s
Vector 66 Occ=0.000000D+00 E= 1.920686D-01
MO Center= -4.7D-02, 6.3D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -10.176784 3 C s 76 10.003859 3 C s
51 6.210112 2 C s 129 6.193926 6 C s
72 -3.066491 3 C s 82 3.004597 3 C py
81 -2.187709 3 C px 83 1.935183 3 C pz
95 -1.647834 3 C dzz 93 -1.634485 3 C dyy
Vector 67 Occ=0.000000D+00 E= 1.980718D-01
MO Center= -1.8D-03, 6.5D-03, 5.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.537780 3 C s 166 -4.013470 7 Cl s
22 -3.942218 1 Cl s 54 -2.042084 2 C pz
82 -1.980702 3 C py 81 1.428049 3 C px
125 -1.393381 6 C s 47 -1.371304 2 C s
83 -1.304728 3 C pz 131 -1.228920 6 C py
Vector 68 Occ=0.000000D+00 E= 2.221978D-01
MO Center= 6.4D-03, -1.1D-03, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.979009 2 C s 125 -4.986588 6 C s
52 -4.700786 2 C px 131 -3.619863 6 C py
195 -2.750116 9 H s 205 2.758129 10 H s
129 2.727839 6 C s 51 -2.535176 2 C s
132 -2.312354 6 C pz 150 2.088536 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.268302D-01
MO Center= 1.5D-01, -1.9D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.973904 6 C s 51 4.926029 2 C s
52 4.457908 2 C px 130 3.362102 6 C px
205 -2.690642 10 H s 195 2.673129 9 H s
131 2.655226 6 C py 6 -2.162904 1 Cl s
150 2.170432 7 Cl s 132 2.045015 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.286386D-01
MO Center= -4.1D-02, 5.2D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.016236 3 C s 22 -7.735993 1 Cl s
166 -7.722752 7 Cl s 51 6.126829 2 C s
129 5.985805 6 C s 131 -5.151100 6 C py
52 5.029744 2 C px 76 4.547951 3 C s
184 -3.317198 8 H s 214 -3.321234 11 H s
Vector 71 Occ=0.000000D+00 E= 2.339629D-01
MO Center= -1.6D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.219695 3 C pz 82 4.830142 3 C py
109 3.803905 5 H s 99 -3.766461 4 H s
131 -3.747874 6 C py 51 3.630764 2 C s
129 -3.248220 6 C s 52 -3.016236 2 C px
195 -2.838944 9 H s 205 2.696689 10 H s
Vector 72 Occ=0.000000D+00 E= 2.353319D-01
MO Center= -1.5D-01, 2.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.055130 2 C s 129 17.100105 6 C s
22 -7.584649 1 Cl s 166 -7.546708 7 Cl s
47 4.365375 2 C s 125 4.333243 6 C s
204 -3.843701 10 H s 194 -3.811028 9 H s
205 -2.928957 10 H s 195 -2.819822 9 H s
Vector 73 Occ=0.000000D+00 E= 2.526687D-01
MO Center= -9.3D-02, 1.3D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.402011 6 C pz 129 -5.268802 6 C s
51 5.227507 2 C s 83 -5.224633 3 C pz
185 -4.837585 8 H s 215 4.849942 11 H s
52 4.763292 2 C px 125 -3.749056 6 C s
47 3.723434 2 C s 53 -3.702069 2 C py
Vector 74 Occ=0.000000D+00 E= 2.626427D-01
MO Center= 2.0D-02, -2.3D-02, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.169905 3 C s 51 -15.066620 2 C s
129 -15.062329 6 C s 76 -6.765655 3 C s
47 5.328706 2 C s 125 5.332987 6 C s
130 3.786486 6 C px 82 -2.797064 3 C py
53 -2.545127 2 C py 52 -2.293545 2 C px
Vector 75 Occ=0.000000D+00 E= 2.732298D-01
MO Center= 1.1D-02, -1.5D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.735394 6 C s 51 11.657313 2 C s
83 -6.227979 3 C pz 99 -5.328827 4 H s
109 5.327303 5 H s 82 5.163900 3 C py
52 4.683940 2 C px 185 -3.757518 8 H s
215 3.750634 11 H s 22 -3.470452 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.814192D-01
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.670019 3 C s 129 -5.582701 6 C s
51 -5.439589 2 C s 76 -3.525207 3 C s
82 -2.268747 3 C py 6 -1.706125 1 Cl s
150 -1.691781 7 Cl s 81 1.678359 3 C px
83 -1.495020 3 C pz 72 1.410109 3 C s
Vector 77 Occ=0.000000D+00 E= 2.928103D-01
MO Center= -4.7D-02, 6.5D-02, 4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.748740 2 C s 129 -19.782872 6 C s
81 4.812989 3 C px 52 4.728938 2 C px
22 -4.055508 1 Cl s 166 4.072916 7 Cl s
130 3.943254 6 C px 82 3.293895 3 C py
184 -2.667611 8 H s 214 2.675800 11 H s
Vector 78 Occ=0.000000D+00 E= 3.077011D-01
MO Center= 2.9D-02, -3.7D-02, -2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.428817 3 C s 51 -8.838192 2 C s
129 -8.794654 6 C s 47 -5.605349 2 C s
125 -5.616398 6 C s 130 2.172968 6 C px
82 -1.960263 3 C py 43 1.820451 2 C s
121 1.823650 6 C s 53 -1.746821 2 C py
Vector 79 Occ=0.000000D+00 E= 3.155805D-01
MO Center= -9.5D-02, 1.3D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.520815 2 C px 205 -2.042612 10 H s
195 2.029351 9 H s 185 -1.764011 8 H s
215 1.762287 11 H s 131 1.635521 6 C py
51 1.536443 2 C s 129 -1.543594 6 C s
132 1.487009 6 C pz 163 1.334807 7 Cl px
Vector 80 Occ=0.000000D+00 E= 3.289974D-01
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.488665 6 C s 51 5.351569 2 C s
82 3.047668 3 C py 81 2.373996 3 C px
109 2.336949 5 H s 99 -2.302838 4 H s
195 -2.095013 9 H s 52 -2.043790 2 C px
131 -2.035115 6 C py 83 -1.976269 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.292958D-01
MO Center= -1.2D-02, 8.2D-04, -4.2D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.342062 1 Cl s 166 8.249876 7 Cl s
80 -7.484826 3 C s 131 4.636681 6 C py
52 -4.304072 2 C px 51 -3.468704 2 C s
205 -3.152232 10 H s 129 -3.136029 6 C s
195 -3.049370 9 H s 125 -2.620240 6 C s
Vector 82 Occ=0.000000D+00 E= 3.413160D-01
MO Center= -1.8D-01, 2.8D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.734594 3 C s 129 -13.781181 6 C s
51 -13.655650 2 C s 166 6.145717 7 Cl s
22 5.789341 1 Cl s 130 2.604582 6 C px
52 -2.581006 2 C px 53 -1.792109 2 C py
131 1.786565 6 C py 167 -1.750935 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.426391D-01
MO Center= -1.4D-01, 1.6D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.370520 6 C s 47 -6.284607 2 C s
22 6.081450 1 Cl s 166 -5.716615 7 Cl s
82 3.578569 3 C py 81 3.237229 3 C px
131 -3.213531 6 C py 51 -2.889492 2 C s
54 2.669650 2 C pz 99 -2.465564 4 H s
Vector 84 Occ=0.000000D+00 E= 3.838964D-01
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.009139 3 C s 51 -6.724252 2 C s
129 -6.748673 6 C s 22 -4.243384 1 Cl s
166 -4.229142 7 Cl s 76 3.905168 3 C s
195 2.733128 9 H s 205 2.741824 10 H s
82 -2.546569 3 C py 54 -2.499601 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.903865D-01
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977015 2 C s 125 -6.965619 6 C s
51 4.535863 2 C s 129 -4.439906 6 C s
194 -4.215027 9 H s 204 4.229510 10 H s
6 -2.800415 1 Cl s 150 2.812848 7 Cl s
52 -2.436375 2 C px 132 -2.411068 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.952998D-01
MO Center= 2.7D-02, -2.8D-02, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.780923 3 C s 129 -10.191360 6 C s
51 -10.114833 2 C s 125 -6.781949 6 C s
47 -6.715812 2 C s 76 4.469504 3 C s
130 3.642905 6 C px 53 -3.098234 2 C py
214 2.964958 11 H s 166 2.939109 7 Cl s
Vector 87 Occ=0.000000D+00 E= 4.016571D-01
MO Center= -7.9D-02, 1.0D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.169618 1 Cl s 166 -5.183822 7 Cl s
47 -4.803488 2 C s 125 4.788160 6 C s
131 -3.839588 6 C py 6 -2.820512 1 Cl s
150 2.813853 7 Cl s 54 2.778390 2 C pz
52 -2.684495 2 C px 185 -2.295518 8 H s
Vector 88 Occ=0.000000D+00 E= 4.062136D-01
MO Center= -8.8D-01, 1.2D+00, 7.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.915137 3 C s 125 -3.500550 6 C s
47 -3.481989 2 C s 76 -3.190674 3 C s
78 -2.633000 3 C py 99 -2.603756 4 H s
109 -2.596442 5 H s 77 1.925813 3 C px
79 -1.686078 3 C pz 214 1.590465 11 H s
Vector 89 Occ=0.000000D+00 E= 4.263260D-01
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.100052 2 C s 129 -7.070697 6 C s
52 5.035679 2 C px 131 4.800087 6 C py
82 -3.885262 3 C py 98 3.793447 4 H s
108 -3.799876 5 H s 6 -3.038819 1 Cl s
83 3.049158 3 C pz 150 3.052187 7 Cl s
Vector 90 Occ=0.000000D+00 E= 4.279572D-01
MO Center= -3.1D-01, 4.2D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.383139 1 Cl s 166 8.412017 7 Cl s
47 6.986410 2 C s 125 6.955915 6 C s
6 -4.695644 1 Cl s 150 -4.660057 7 Cl s
80 -3.859889 3 C s 194 -3.041702 9 H s
204 -3.025209 10 H s 54 2.676362 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.345906D-01
MO Center= 4.6D-02, -6.1D-02, -3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -17.560123 3 C s 51 17.434125 2 C s
129 17.495855 6 C s 47 5.541227 2 C s
125 5.521014 6 C s 76 -5.483325 3 C s
150 -4.577598 7 Cl s 6 -4.551358 1 Cl s
184 -3.384315 8 H s 214 -3.393010 11 H s
Vector 92 Occ=0.000000D+00 E= 4.661121D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.790596 6 C s 47 6.743775 2 C s
6 5.086578 1 Cl s 150 -5.090811 7 Cl s
77 5.064492 3 C px 22 -4.708351 1 Cl s
166 4.689574 7 Cl s 83 -4.461881 3 C pz
130 -4.433579 6 C px 81 -3.526993 3 C px
Vector 93 Occ=0.000000D+00 E= 4.780457D-01
MO Center= -6.5D-01, 8.8D-01, 5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 38.880761 3 C s 76 19.855736 3 C s
51 -14.446871 2 C s 129 -13.436016 6 C s
47 -8.089310 2 C s 125 -7.714211 6 C s
108 -6.803430 5 H s 98 -6.708006 4 H s
72 -4.204411 3 C s 82 -3.931116 3 C py
Vector 94 Occ=0.000000D+00 E= 4.823040D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -34.673531 6 C s 51 34.325071 2 C s
125 -9.760271 6 C s 22 -9.672408 1 Cl s
47 9.529584 2 C s 166 9.501952 7 Cl s
52 7.706824 2 C px 184 -6.618293 8 H s
214 6.579604 11 H s 82 5.689680 3 C py
Vector 95 Occ=0.000000D+00 E= 5.117514D-01
MO Center= -1.2D-01, 1.7D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.029595 6 C s 51 -11.753686 2 C s
166 11.469437 7 Cl s 22 11.376799 1 Cl s
80 -8.429616 3 C s 131 3.810563 6 C py
54 3.764174 2 C pz 214 3.490659 11 H s
184 3.467503 8 H s 150 -2.950491 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.218795D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.416025 2 C s 129 -19.193146 6 C s
47 -10.419399 2 C s 125 10.430475 6 C s
22 -5.151601 1 Cl s 166 5.067300 7 Cl s
81 4.921611 3 C px 77 -4.180041 3 C px
130 3.758006 6 C px 52 3.194302 2 C px
Vector 97 Occ=0.000000D+00 E= 5.472670D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.877898 3 C s 47 -2.798481 2 C s
125 -2.776597 6 C s 126 2.664651 6 C px
129 2.298361 6 C s 51 2.272093 2 C s
150 -1.984041 7 Cl s 6 -1.971637 1 Cl s
72 -1.978362 3 C s 50 -1.885884 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.522243D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.110962 6 C s 51 15.952371 2 C s
22 -7.599764 1 Cl s 166 7.568395 7 Cl s
81 2.894033 3 C px 150 -2.637592 7 Cl s
6 2.624401 1 Cl s 79 -2.531564 3 C pz
83 2.514350 3 C pz 132 -2.448590 6 C pz
Vector 99 Occ=0.000000D+00 E= 5.702281D-01
MO Center= -1.2D-01, 1.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.045005 3 C s 51 -17.703581 2 C s
129 -17.683938 6 C s 76 -11.236029 3 C s
82 -3.583787 3 C py 130 3.461829 6 C px
125 3.414871 6 C s 47 3.341505 2 C s
72 2.610876 3 C s 81 2.616313 3 C px
Vector 100 Occ=0.000000D+00 E= 5.914045D-01
MO Center= -6.5D-02, 7.9D-02, 4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.688581 2 C s 129 -5.521085 6 C s
47 -3.568175 2 C s 125 3.547120 6 C s
79 -2.321395 3 C pz 52 2.048475 2 C px
131 1.639561 6 C py 22 -1.625053 1 Cl s
166 1.618446 7 Cl s 43 1.321233 2 C s
Vector 101 Occ=0.000000D+00 E= 6.226340D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.431672 2 C s 129 -5.440799 6 C s
47 -2.332663 2 C s 125 2.304823 6 C s
48 -2.123448 2 C px 150 1.474611 7 Cl s
6 -1.457141 1 Cl s 127 -1.447663 6 C py
52 1.405661 2 C px 43 1.396760 2 C s
Vector 102 Occ=0.000000D+00 E= 6.403453D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.820924 3 C s 47 -9.231218 2 C s
125 -9.252399 6 C s 51 7.824667 2 C s
129 7.826479 6 C s 80 -7.182030 3 C s
6 3.906259 1 Cl s 150 3.914410 7 Cl s
72 -3.456949 3 C s 22 -3.235677 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.766694D-01
MO Center= 5.1D-02, -7.4D-02, -5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.150207 2 C s 129 -12.122240 6 C s
47 -9.908978 2 C s 125 9.886315 6 C s
6 6.444372 1 Cl s 150 -6.414358 7 Cl s
22 -4.425280 1 Cl s 166 4.416400 7 Cl s
43 2.530923 2 C s 121 -2.523835 6 C s
Vector 104 Occ=0.000000D+00 E= 6.993393D-01
MO Center= 4.8D-02, -6.2D-02, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.446122 3 C s 6 -6.819193 1 Cl s
150 -6.846127 7 Cl s 72 -4.639336 3 C s
129 -4.227237 6 C s 51 -4.201269 2 C s
22 3.587918 1 Cl s 166 3.602425 7 Cl s
47 -3.470572 2 C s 125 -3.431293 6 C s
Vector 105 Occ=0.000000D+00 E= 7.846188D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.638752 2 C s 125 -5.666353 6 C s
6 -4.682229 1 Cl s 150 4.674597 7 Cl s
83 -3.139891 3 C pz 126 2.197357 6 C px
82 2.134628 3 C py 48 2.108838 2 C px
49 2.104073 2 C py 127 1.991357 6 C py
Vector 106 Occ=0.000000D+00 E= 8.067808D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.815800 3 C s 47 -6.359614 2 C s
125 -6.311622 6 C s 78 -2.546834 3 C py
80 -2.468055 3 C s 126 2.191339 6 C px
77 1.862722 3 C px 52 1.661867 2 C px
79 -1.639255 3 C pz 6 1.630154 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.360995D-01
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.609078 2 C s 125 -5.630297 6 C s
51 5.543732 2 C s 129 -5.567645 6 C s
6 -3.425008 1 Cl s 150 3.410890 7 Cl s
52 2.566357 2 C px 184 -1.833319 8 H s
214 1.837995 11 H s 132 1.705137 6 C pz
Vector 108 Occ=0.000000D+00 E= 8.400886D-01
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.165536 3 C s 47 -5.399041 2 C s
125 -5.420748 6 C s 51 2.764571 2 C s
129 2.707481 6 C s 150 2.684255 7 Cl s
6 2.662653 1 Cl s 78 -2.374270 3 C py
48 -2.290913 2 C px 72 -2.278777 3 C s
Vector 109 Occ=0.000000D+00 E= 8.733387D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.591999 2 C px 127 3.395661 6 C py
51 2.792631 2 C s 129 -2.783302 6 C s
47 2.714736 2 C s 125 -2.708187 6 C s
77 -2.331499 3 C px 193 2.191763 9 H s
203 -2.191358 10 H s 78 -2.140173 3 C py
Vector 110 Occ=0.000000D+00 E= 8.867003D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.825630 3 C s 125 -3.637816 6 C s
47 -3.595341 2 C s 76 3.220013 3 C s
51 -2.307341 2 C s 129 -2.294836 6 C s
49 1.971362 2 C py 128 1.919746 6 C pz
72 -1.654951 3 C s 22 -1.440567 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.430356D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.759748 1 Cl s 150 3.771985 7 Cl s
47 -3.727372 2 C s 125 -3.741795 6 C s
128 -2.392874 6 C pz 50 1.996000 2 C pz
121 1.402706 6 C s 43 1.390389 2 C s
61 1.349181 2 C dxx 78 1.344360 3 C py
Vector 112 Occ=0.000000D+00 E= 9.672669D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.806053 2 C s 125 -3.781743 6 C s
127 3.689176 6 C py 48 2.922073 2 C px
129 -2.915026 6 C s 51 2.899125 2 C s
6 -2.839563 1 Cl s 150 2.822857 7 Cl s
77 -2.560029 3 C px 43 -2.216916 2 C s
Vector 113 Occ=0.000000D+00 E= 9.899688D-01
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.702415 6 C s 51 5.637375 2 C s
128 3.627777 6 C pz 78 2.706959 3 C py
22 -2.435708 1 Cl s 166 2.435528 7 Cl s
79 -2.337294 3 C pz 50 2.214768 2 C pz
48 2.103546 2 C px 183 -2.066260 8 H s
Vector 114 Occ=0.000000D+00 E= 9.961704D-01
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -5.634947 3 C pz 51 5.584777 2 C s
129 -5.597587 6 C s 78 2.910174 3 C py
128 2.865727 6 C pz 81 2.374449 3 C px
98 -2.154116 4 H s 50 2.138944 2 C pz
108 2.145874 5 H s 49 -1.996827 2 C py
Vector 115 Occ=0.000000D+00 E= 1.006243D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.041674 3 C s 51 -3.823447 2 C s
129 -3.770851 6 C s 6 -2.650666 1 Cl s
150 -2.658964 7 Cl s 125 2.209392 6 C s
47 2.192444 2 C s 61 -1.297873 2 C dxx
43 -1.176061 2 C s 121 -1.178468 6 C s
Vector 116 Occ=0.000000D+00 E= 1.014757D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.455793 2 C s 125 6.439667 6 C s
76 -5.794094 3 C s 51 5.017541 2 C s
129 4.986938 6 C s 80 -2.627068 3 C s
6 -2.563979 1 Cl s 150 -2.560937 7 Cl s
127 -2.532327 6 C py 48 2.352690 2 C px
Vector 117 Occ=0.000000D+00 E= 1.074948D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.458632 6 C s 47 6.293940 2 C s
76 -4.238745 3 C s 80 -3.590987 3 C s
126 -3.002634 6 C px 50 2.792349 2 C pz
22 2.039018 1 Cl s 166 1.995294 7 Cl s
61 -1.767474 2 C dxx 72 -1.707781 3 C s
Vector 118 Occ=0.000000D+00 E= 1.077510D+00
MO Center= -2.5D-01, 3.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.294679 2 C s 125 -6.145315 6 C s
77 2.639677 3 C px 51 2.617720 2 C s
129 -2.611814 6 C s 65 2.237906 2 C dyz
126 2.235258 6 C px 48 1.954684 2 C px
131 1.886863 6 C py 52 1.813068 2 C px
Vector 119 Occ=0.000000D+00 E= 1.100923D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.004939 2 C s 125 -7.980282 6 C s
43 -3.127661 2 C s 121 3.116881 6 C s
48 2.826704 2 C px 131 2.713828 6 C py
52 2.658945 2 C px 64 -2.501006 2 C dyy
126 2.366925 6 C px 194 2.255402 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116349D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.787870 3 C s 126 3.094614 6 C px
95 2.996116 3 C dzz 22 -2.666973 1 Cl s
166 -2.664606 7 Cl s 49 -2.566270 2 C py
93 2.228075 3 C dyy 76 -2.143429 3 C s
90 2.050870 3 C dxx 97 -2.022432 4 H s
Vector 121 Occ=0.000000D+00 E= 1.120083D+00
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.272197 3 C s 78 3.011133 3 C py
63 2.502557 2 C dxz 76 -2.423945 3 C s
77 -2.196447 3 C px 150 2.024575 7 Cl s
6 2.007744 1 Cl s 139 1.980875 6 C dxx
79 1.941167 3 C pz 22 1.787052 1 Cl s
Vector 122 Occ=0.000000D+00 E= 1.141889D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.217124 2 C s 129 -8.168067 6 C s
6 -3.518910 1 Cl s 150 3.507385 7 Cl s
126 -3.181027 6 C px 50 -2.796653 2 C pz
49 -1.914222 2 C py 130 1.895104 6 C px
83 1.829859 3 C pz 52 1.777316 2 C px
Vector 123 Occ=0.000000D+00 E= 1.194582D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.399975 2 C s 129 -5.309959 6 C s
125 -2.462603 6 C s 47 2.292664 2 C s
79 -2.080093 3 C pz 48 1.869303 2 C px
126 1.753194 6 C px 203 -1.507408 10 H s
193 1.432643 9 H s 150 1.310365 7 Cl s
Vector 124 Occ=0.000000D+00 E= 1.203511D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.758072 3 C s 47 5.454429 2 C s
125 5.380721 6 C s 129 -4.080987 6 C s
51 -3.945966 2 C s 61 -3.625863 2 C dxx
43 -3.415496 2 C s 121 -3.363834 6 C s
139 -3.246944 6 C dxx 94 2.910237 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214674D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.235089 6 C s 51 4.194398 2 C s
77 3.747659 3 C px 48 2.270671 2 C px
126 2.152110 6 C px 63 2.114129 2 C dxz
6 -2.051934 1 Cl s 150 2.048690 7 Cl s
139 -1.925867 6 C dxx 47 1.804970 2 C s
Vector 126 Occ=0.000000D+00 E= 1.271633D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.897462 3 C s 76 3.629077 3 C s
125 -2.732229 6 C s 47 -2.690914 2 C s
98 -2.468140 4 H s 108 -2.407548 5 H s
126 2.381048 6 C px 166 -2.169709 7 Cl s
22 -2.158467 1 Cl s 49 -2.007084 2 C py
Vector 127 Occ=0.000000D+00 E= 1.277669D+00
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.051965 2 C s 125 -2.971960 6 C s
108 2.938539 5 H s 98 -2.878487 4 H s
82 2.447860 3 C py 129 -2.314347 6 C s
79 -2.095838 3 C pz 81 2.093510 3 C px
51 1.982019 2 C s 150 1.909726 7 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278955D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.284486 2 C s 129 5.235136 6 C s
214 -2.959142 11 H s 184 -2.943338 8 H s
183 -2.334564 8 H s 213 -2.343573 11 H s
166 -2.190605 7 Cl s 22 -2.153666 1 Cl s
76 -1.992445 3 C s 128 -1.854631 6 C pz
Vector 129 Occ=0.000000D+00 E= 1.312774D+00
MO Center= -3.5D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.650102 6 C s 51 13.715173 2 C s
125 9.543776 6 C s 47 -9.481478 2 C s
52 4.003946 2 C px 121 -3.576778 6 C s
130 3.578117 6 C px 144 -3.555888 6 C dzz
49 -3.506886 2 C py 166 3.513342 7 Cl s
Vector 130 Occ=0.000000D+00 E= 1.313849D+00
MO Center= -4.9D-01, 6.9D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.918636 3 C s 51 -14.162136 2 C s
129 -13.229845 6 C s 72 3.554774 3 C s
76 -3.203649 3 C s 43 -2.769110 2 C s
121 -2.533226 6 C s 93 2.386472 3 C dyy
90 2.223802 3 C dxx 95 2.109139 3 C dzz
Vector 131 Occ=0.000000D+00 E= 1.352269D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.276954 2 C s 129 -8.208744 6 C s
47 7.654796 2 C s 125 -7.631622 6 C s
22 -3.164330 1 Cl s 166 3.167326 7 Cl s
97 2.799857 4 H s 107 -2.788592 5 H s
79 2.141124 3 C pz 194 -2.103056 9 H s
Vector 132 Occ=0.000000D+00 E= 1.374686D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.191235 3 C s 47 -12.521105 2 C s
125 -12.545667 6 C s 80 8.363480 3 C s
72 -7.928351 3 C s 95 -6.179519 3 C dzz
93 -5.960362 3 C dyy 90 -5.628858 3 C dxx
43 3.664781 2 C s 121 3.662518 6 C s
Vector 133 Occ=0.000000D+00 E= 1.411038D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.310469 3 C s 93 -2.589915 3 C dyy
47 2.568034 2 C s 64 -2.533097 2 C dyy
125 2.479994 6 C s 92 2.299428 3 C dxz
141 2.281890 6 C dxz 94 -2.085703 3 C dyz
90 -1.992237 3 C dxx 6 -1.927746 1 Cl s
Vector 134 Occ=0.000000D+00 E= 1.413156D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.928876 2 C s 129 -13.940068 6 C s
22 -3.751103 1 Cl s 166 3.741464 7 Cl s
97 -3.399302 4 H s 107 3.401960 5 H s
47 3.013176 2 C s 125 -3.015036 6 C s
214 2.914592 11 H s 184 -2.897393 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459589D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.130406 3 C s 80 -8.018396 3 C s
51 6.311896 2 C s 129 6.254748 6 C s
72 -3.168331 3 C s 95 -3.156103 3 C dzz
64 2.798363 2 C dyy 43 2.713877 2 C s
121 2.706432 6 C s 91 2.692271 3 C dxy
Vector 136 Occ=0.000000D+00 E= 1.479673D+00
MO Center= -8.6D-02, 1.2D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.899430 2 C s 125 -7.833852 6 C s
61 -4.151793 2 C dxx 6 3.427456 1 Cl s
150 -3.438654 7 Cl s 193 3.388978 9 H s
203 -3.380809 10 H s 43 -3.291010 2 C s
121 3.272495 6 C s 142 2.915074 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.506535D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.017259 3 C s 80 -9.387301 3 C s
72 -6.342650 3 C s 125 -5.856294 6 C s
47 -5.808584 2 C s 93 -3.967823 3 C dyy
95 -3.762959 3 C dzz 78 -3.682660 3 C py
97 3.568261 4 H s 107 3.577451 5 H s
Vector 138 Occ=0.000000D+00 E= 1.619990D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.162611 1 Cl s 150 12.162873 7 Cl s
22 -7.677137 1 Cl s 166 -7.681736 7 Cl s
51 4.345404 2 C s 129 4.354456 6 C s
80 4.212136 3 C s 37 -3.799576 1 Cl dzz
179 -3.766173 7 Cl dyy 181 -3.747840 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.655435D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.707809 1 Cl s 150 -11.707572 7 Cl s
125 5.308159 6 C s 22 -5.269660 1 Cl s
47 -5.295741 2 C s 166 5.271714 7 Cl s
51 4.794454 2 C s 129 -4.781426 6 C s
37 -3.552928 1 Cl dzz 179 3.525127 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113192D+00
MO Center= 2.8D-01, -3.1D-01, -6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.045472 3 C s 162 -1.391959 7 Cl pz
17 -1.269104 1 Cl py 159 1.216232 7 Cl pz
76 1.179936 3 C s 14 1.119692 1 Cl py
165 0.889985 7 Cl pz 215 -0.829540 11 H s
16 0.805789 1 Cl px 22 -0.780395 1 Cl s
Vector 141 Occ=0.000000D+00 E= 2.114780D+00
MO Center= 1.4D-01, -2.6D-01, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.542409 1 Cl py 14 -1.365164 1 Cl py
47 1.338555 2 C s 125 -1.295402 6 C s
162 -1.119493 7 Cl pz 20 -0.995624 1 Cl py
159 0.997845 7 Cl pz 160 0.930557 7 Cl px
185 0.927615 8 H s 215 -0.867409 11 H s
Vector 142 Occ=0.000000D+00 E= 2.152814D+00
MO Center= 1.7D-01, -2.8D-01, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.548562 3 C s 166 -2.662515 7 Cl s
22 -2.562713 1 Cl s 76 -1.593802 3 C s
54 -1.220418 2 C pz 160 -1.140312 7 Cl px
157 0.991077 7 Cl px 82 -0.978223 3 C py
16 0.952647 1 Cl px 72 0.913535 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154339D+00
MO Center= 2.7D-01, -3.2D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.052697 2 C s 129 -2.997401 6 C s
16 -1.438572 1 Cl px 185 -1.430569 8 H s
215 1.398700 11 H s 22 -1.249334 1 Cl s
13 1.241434 1 Cl px 161 -1.128915 7 Cl py
166 1.052556 7 Cl s 158 0.978896 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.183227D+00
MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.818603 3 C s 129 -1.824997 6 C s
51 -1.806916 2 C s 22 -1.128723 1 Cl s
166 -1.128210 7 Cl s 76 -1.052347 3 C s
16 0.919934 1 Cl px 125 -0.847296 6 C s
47 -0.827598 2 C s 172 0.821364 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.201306D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.416406 2 C s 129 -2.387309 6 C s
83 -1.249766 3 C pz 82 1.196315 3 C py
99 -0.911976 4 H s 109 0.914308 5 H s
125 0.907346 6 C s 47 -0.890754 2 C s
98 -0.866967 4 H s 108 0.870320 5 H s
Vector 146 Occ=0.000000D+00 E= 2.231697D+00
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.679600 2 C s 125 -2.650684 6 C s
6 -1.051556 1 Cl s 150 1.042287 7 Cl s
43 -0.981210 2 C s 121 0.971023 6 C s
27 -0.886903 1 Cl dxy 171 0.871236 7 Cl dxy
172 0.832305 7 Cl dxz 61 -0.805003 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.233840D+00
MO Center= 2.0D-01, -2.7D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.100084 3 C s 80 2.096458 3 C s
125 -1.743184 6 C s 47 -1.642930 2 C s
18 -1.373921 1 Cl pz 161 -1.274134 7 Cl py
15 1.005606 1 Cl pz 72 -1.007271 3 C s
158 0.946834 7 Cl py 93 -0.785560 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.245821D+00
MO Center= 2.4D-01, -3.4D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.826212 3 C s 76 7.681682 3 C s
47 -3.964213 2 C s 125 -3.931929 6 C s
51 -3.862759 2 C s 129 -3.876579 6 C s
72 -2.165398 3 C s 126 1.276867 6 C px
93 -1.220825 3 C dyy 27 1.211431 1 Cl dxy
Vector 149 Occ=0.000000D+00 E= 2.289037D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.580818 2 C s 129 -2.573131 6 C s
22 -1.599649 1 Cl s 166 1.596601 7 Cl s
18 1.350242 1 Cl pz 131 1.289180 6 C py
52 1.018886 2 C px 15 -0.988793 1 Cl pz
174 0.859786 7 Cl dyz 161 -0.845308 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321248D+00
MO Center= 1.2D-01, -1.5D-01, -9.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.381487 2 C s 129 -2.386284 6 C s
83 -1.160594 3 C pz 125 1.131882 6 C s
47 -1.124104 2 C s 82 1.109635 3 C py
99 -0.932691 4 H s 109 0.934906 5 H s
183 0.887528 8 H s 213 -0.891141 11 H s
Vector 151 Occ=0.000000D+00 E= 2.347110D+00
MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.014996 6 C s 51 2.968306 2 C s
52 1.907395 2 C px 132 1.444351 6 C pz
131 1.140602 6 C py 185 -1.103480 8 H s
215 1.106005 11 H s 184 -1.040702 8 H s
214 1.045090 11 H s 28 0.964617 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361711D+00
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.534903 3 C s 80 3.908851 3 C s
51 -3.180271 2 C s 129 -3.157774 6 C s
72 -2.292823 3 C s 47 -1.970763 2 C s
125 -1.961133 6 C s 78 -1.635494 3 C py
95 -1.416054 3 C dzz 93 -1.319800 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.409342D+00
MO Center= 5.6D-02, -7.3D-02, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.360259 3 C s 51 -3.123934 2 C s
129 -3.101832 6 C s 76 -2.479935 3 C s
125 1.831100 6 C s 47 1.812366 2 C s
6 -1.226012 1 Cl s 150 -1.224904 7 Cl s
34 -1.052518 1 Cl dxz 28 1.031653 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.525235D+00
MO Center= 4.1D-02, -7.0D-02, -5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.314837 1 Cl s 150 -4.267528 7 Cl s
47 -3.143032 2 C s 125 3.110181 6 C s
51 -2.923539 2 C s 129 2.872757 6 C s
50 1.804263 2 C pz 127 -1.436309 6 C py
185 1.349984 8 H s 215 -1.345726 11 H s
Vector 155 Occ=0.000000D+00 E= 2.540522D+00
MO Center= 1.4D-01, -1.8D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.644282 7 Cl s 6 4.594782 1 Cl s
129 -3.084380 6 C s 51 -3.052715 2 C s
76 -2.986149 3 C s 50 1.717754 2 C pz
22 1.588886 1 Cl s 166 1.590924 7 Cl s
127 1.363473 6 C py 35 -1.258017 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.596521D+00
MO Center= -1.7D-01, 2.4D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.207164 2 C s 125 -4.141514 6 C s
150 2.504386 7 Cl s 6 -2.444673 1 Cl s
213 2.397200 11 H s 183 -2.303314 8 H s
193 -1.501840 9 H s 78 1.474982 3 C py
79 -1.342277 3 C pz 107 1.189743 5 H s
Vector 157 Occ=0.000000D+00 E= 2.601877D+00
MO Center= -2.0D-01, 2.7D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.519924 3 C s 203 3.123928 10 H s
193 2.992094 9 H s 80 -1.833131 3 C s
48 1.482644 2 C px 72 -1.239255 3 C s
52 -1.112506 2 C px 127 -1.096182 6 C py
199 1.094633 9 H px 183 -1.072613 8 H s
Vector 158 Occ=0.000000D+00 E= 2.655133D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.291917 3 C s 51 -5.901405 2 C s
129 -5.901706 6 C s 76 -4.959986 3 C s
47 3.172341 2 C s 125 3.174836 6 C s
97 2.984359 4 H s 107 2.987943 5 H s
183 -2.633845 8 H s 213 -2.637508 11 H s
Vector 159 Occ=0.000000D+00 E= 2.710511D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.304824 2 C s 129 -6.283276 6 C s
193 2.741756 9 H s 125 -2.727300 6 C s
203 -2.724376 10 H s 47 2.690374 2 C s
48 2.398688 2 C px 107 2.390067 5 H s
97 -2.377436 4 H s 43 -1.917234 2 C s
Vector 160 Occ=0.000000D+00 E= 2.765996D+00
MO Center= -4.7D-01, 6.7D-01, 4.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.280330 6 C s 51 2.139701 2 C s
47 -1.982090 2 C s 125 -1.869297 6 C s
183 1.811569 8 H s 213 1.757354 11 H s
80 1.605121 3 C s 97 1.599973 4 H s
107 1.546750 5 H s 203 1.417534 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772980D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.959631 2 C s 129 -1.859353 6 C s
125 -1.767689 6 C s 6 -1.755934 1 Cl s
150 1.751148 7 Cl s 47 1.659718 2 C s
79 -1.549775 3 C pz 107 1.261667 5 H s
97 -1.187432 4 H s 213 1.067131 11 H s
Vector 162 Occ=0.000000D+00 E= 2.800472D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.460877 2 C s 129 -3.461284 6 C s
48 3.191621 2 C px 193 3.096657 9 H s
203 -3.096617 10 H s 47 2.929082 2 C s
125 -2.927764 6 C s 127 2.562231 6 C py
97 2.444533 4 H s 107 -2.427718 5 H s
Vector 163 Occ=0.000000D+00 E= 2.896372D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.351533 3 C s 193 -2.003122 9 H s
203 -2.007421 10 H s 47 1.898784 2 C s
125 1.902010 6 C s 51 -1.482446 2 C s
129 -1.481091 6 C s 98 -0.674541 4 H s
108 -0.673170 5 H s 59 -0.638122 2 C dyz
Vector 164 Occ=0.000000D+00 E= 3.065628D+00
MO Center= -1.4D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.253784 11 H s 183 2.033708 8 H s
76 -1.539886 3 C s 128 1.353487 6 C pz
129 1.171655 6 C s 141 1.124359 6 C dxz
51 0.977907 2 C s 166 -0.845716 7 Cl s
22 -0.827979 1 Cl s 64 -0.822457 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066444D+00
MO Center= -5.4D-01, 4.1D-01, 2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.141579 4 H s 79 2.029829 3 C pz
107 -2.029028 5 H s 193 -2.006829 9 H s
203 1.937679 10 H s 48 -1.459601 2 C px
52 1.336589 2 C px 128 -1.251736 6 C pz
47 -1.232646 2 C s 78 -1.217002 3 C py
Vector 166 Occ=0.000000D+00 E= 3.132628D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.916276 3 C s 47 -3.443246 2 C s
125 -3.437092 6 C s 80 3.242272 3 C s
51 -2.026514 2 C s 129 -2.000958 6 C s
78 -1.476939 3 C py 97 1.458030 4 H s
107 1.449628 5 H s 126 1.300821 6 C px
Vector 167 Occ=0.000000D+00 E= 3.146815D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.717169 2 C pz 47 1.470518 2 C s
125 -1.468190 6 C s 77 1.418449 3 C px
126 1.308310 6 C px 78 1.030002 3 C py
82 -1.020722 3 C py 18 0.962225 1 Cl pz
81 -0.966250 3 C px 128 0.938902 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.178862D+00
MO Center= -3.3D-01, 4.4D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.816401 6 C py 18 -1.360003 1 Cl pz
48 1.352762 2 C px 77 -1.269305 3 C px
79 -1.259650 3 C pz 97 -1.251160 4 H s
6 -1.240260 1 Cl s 107 1.244274 5 H s
213 1.244270 11 H s 150 1.223864 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.191716D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.985747 3 C s 51 -1.972365 2 C s
129 -1.968168 6 C s 50 -1.733011 2 C pz
46 -1.528141 2 C pz 18 -1.392629 1 Cl pz
80 1.375776 3 C s 121 -1.227777 6 C s
43 -1.208028 2 C s 124 1.197811 6 C pz
Vector 170 Occ=0.000000D+00 E= 3.261663D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.062123 2 C s 125 -4.043229 6 C s
43 -2.550199 2 C s 121 2.541257 6 C s
193 2.493855 9 H s 203 -2.503972 10 H s
183 2.179356 8 H s 213 -2.165674 11 H s
61 -2.138293 2 C dxx 126 1.968181 6 C px
Vector 171 Occ=0.000000D+00 E= 3.276775D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.898288 3 C s 80 -2.512043 3 C s
125 -2.433629 6 C s 129 2.444874 6 C s
51 2.414209 2 C s 47 -2.380408 2 C s
78 -1.477346 3 C py 193 1.341418 9 H s
203 1.314707 10 H s 62 -1.268679 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.308259D+00
MO Center= -4.2D-01, 4.5D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.543721 3 C s 51 -3.112546 2 C s
129 -2.736438 6 C s 126 -1.349786 6 C px
76 -1.151228 3 C s 94 -1.070360 3 C dyz
48 1.009980 2 C px 72 -1.006885 3 C s
62 0.977773 2 C dxy 90 -0.907963 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.309336D+00
MO Center= -2.1D-01, 4.1D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.222413 6 C s 125 -1.690890 6 C s
51 -1.668931 2 C s 47 1.658835 2 C s
137 0.973894 6 C dyz 65 0.966297 2 C dyz
43 -0.863729 2 C s 140 0.864893 6 C dxy
121 0.816061 6 C s 59 -0.793725 2 C dyz
Vector 174 Occ=0.000000D+00 E= 3.343547D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.989552 2 C s 129 -3.979971 6 C s
79 -2.238479 3 C pz 49 -1.590684 2 C py
62 -1.470025 2 C dxy 183 -1.326276 8 H s
213 1.314975 11 H s 81 1.251446 3 C px
126 -1.220892 6 C px 203 1.221614 10 H s
Vector 175 Occ=0.000000D+00 E= 3.387608D+00
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.166322 2 C s 129 -4.151411 6 C s
77 -3.256249 3 C px 125 2.473300 6 C s
47 -2.425249 2 C s 81 1.950064 3 C px
79 -1.904084 3 C pz 193 1.822292 9 H s
203 -1.781477 10 H s 49 -1.577670 2 C py
Vector 176 Occ=0.000000D+00 E= 3.395845D+00
MO Center= -3.4D-01, 5.6D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.660923 3 C s 213 2.438897 11 H s
183 2.217013 8 H s 107 1.758337 5 H s
72 -1.729413 3 C s 128 1.682850 6 C pz
97 1.600313 4 H s 124 1.495300 6 C pz
95 -1.441190 3 C dzz 129 -1.417256 6 C s
Vector 177 Occ=0.000000D+00 E= 3.395974D+00
MO Center= -5.5D-01, 6.8D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.615321 8 H s 213 -2.427108 11 H s
51 -2.127221 2 C s 47 -2.113256 2 C s
125 2.042407 6 C s 129 2.039373 6 C s
78 -1.950707 3 C py 48 -1.899943 2 C px
77 -1.841404 3 C px 97 1.788256 4 H s
Vector 178 Occ=0.000000D+00 E= 3.414056D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.346581 3 C s 92 1.884494 3 C dxz
126 1.801990 6 C px 47 -1.626900 2 C s
125 -1.580998 6 C s 49 -1.428800 2 C py
65 -1.421411 2 C dyz 94 1.291645 3 C dyz
143 -1.171721 6 C dyz 50 -1.162642 2 C pz
Vector 179 Occ=0.000000D+00 E= 3.488014D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.402819 3 C s 47 -2.130505 2 C s
125 -2.131413 6 C s 72 2.011767 3 C s
97 -1.940360 4 H s 107 -1.923148 5 H s
91 1.814424 3 C dxy 126 1.686366 6 C px
92 -1.552358 3 C dxz 80 1.510943 3 C s
Vector 180 Occ=0.000000D+00 E= 3.494061D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.302307 3 C dxy 97 1.644794 4 H s
107 1.622115 5 H s 92 1.540746 3 C dxz
72 -1.397950 3 C s 63 1.342127 2 C dxz
85 -1.116749 3 C dxy 80 1.094939 3 C s
93 -1.046842 3 C dyy 203 1.031071 10 H s
Vector 181 Occ=0.000000D+00 E= 3.560841D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.749943 5 H s 97 3.727857 4 H s
75 2.617150 3 C pz 51 2.474792 2 C s
129 -2.463433 6 C s 92 -2.237086 3 C dxz
93 -1.989652 3 C dyy 47 -1.922350 2 C s
125 1.915088 6 C s 95 1.845333 3 C dzz
Vector 182 Occ=0.000000D+00 E= 3.570372D+00
MO Center= -2.3D-01, 3.3D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.733769 2 C s 129 -3.712005 6 C s
47 -2.347144 2 C s 125 2.290609 6 C s
203 -1.894416 10 H s 193 1.776682 9 H s
140 1.552618 6 C dxy 141 1.515106 6 C dxz
63 -1.442378 2 C dxz 143 1.380060 6 C dyz
Vector 183 Occ=0.000000D+00 E= 3.585937D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.911438 9 H s 203 2.822734 10 H s
95 -2.388050 3 C dzz 61 -2.191671 2 C dxx
94 2.177228 3 C dyz 72 -2.019037 3 C s
76 1.921177 3 C s 48 1.762203 2 C px
143 -1.715849 6 C dyz 213 -1.702035 11 H s
Vector 184 Occ=0.000000D+00 E= 3.680520D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.342757 3 C s 51 -4.711173 2 C s
129 -4.700206 6 C s 98 -1.107686 4 H s
108 -1.107671 5 H s 122 -1.107570 6 C px
91 -1.024361 3 C dxy 130 0.997379 6 C px
74 0.920715 3 C py 45 0.875696 2 C py
Vector 185 Occ=0.000000D+00 E= 3.725820D+00
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.141454 2 C s 129 -2.149944 6 C s
125 -1.445218 6 C s 47 1.437839 2 C s
48 1.386806 2 C px 52 1.276506 2 C px
128 1.228247 6 C pz 6 -1.105896 1 Cl s
150 1.102930 7 Cl s 79 -1.068020 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770426D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.221252 3 C s 129 -1.955913 6 C s
51 -1.938042 2 C s 76 1.610743 3 C s
125 -0.909100 6 C s 47 -0.903826 2 C s
166 0.603667 7 Cl s 22 0.599774 1 Cl s
57 -0.588828 2 C dxz 63 0.576095 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.779390D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.924559 2 C s 125 -0.915427 6 C s
141 -0.736522 6 C dxz 62 0.683250 2 C dxy
79 -0.584619 3 C pz 140 -0.570092 6 C dxy
124 -0.509041 6 C pz 6 -0.505193 1 Cl s
150 0.506523 7 Cl s 64 -0.498755 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.826849D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.343604 3 C s 129 -2.482303 6 C s
51 -2.468338 2 C s 76 -1.624591 3 C s
78 1.136934 3 C py 97 -1.115632 4 H s
107 -1.115799 5 H s 72 1.054018 3 C s
108 -0.955790 5 H s 98 -0.943396 4 H s
Vector 189 Occ=0.000000D+00 E= 3.842420D+00
MO Center= -8.2D-01, 1.1D+00, 7.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.380390 3 C pz 193 -1.150783 9 H s
203 1.147856 10 H s 98 1.088627 4 H s
78 -1.073241 3 C py 79 1.069093 3 C pz
108 -1.072249 5 H s 61 0.934207 2 C dxx
43 0.889839 2 C s 121 -0.891841 6 C s
Vector 190 Occ=0.000000D+00 E= 3.873392D+00
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.570508 3 C s 129 -2.213832 6 C s
51 -2.186893 2 C s 72 0.779365 3 C s
97 -0.778249 4 H s 107 -0.772099 5 H s
82 -0.691793 3 C py 6 -0.610770 1 Cl s
150 -0.613269 7 Cl s 214 0.606844 11 H s
Vector 191 Occ=0.000000D+00 E= 3.919053D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.698319 2 C s 129 -2.671021 6 C s
79 -1.496199 3 C pz 47 -1.110242 2 C s
6 1.098430 1 Cl s 125 1.092243 6 C s
150 -1.095247 7 Cl s 49 -1.075350 2 C py
127 -0.942630 6 C py 126 -0.853728 6 C px
Vector 192 Occ=0.000000D+00 E= 3.942083D+00
MO Center= -3.3D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.581532 2 C s 129 -2.548400 6 C s
50 -1.137775 2 C pz 127 0.925982 6 C py
81 0.870895 3 C px 82 0.869894 3 C py
77 -0.768069 3 C px 98 -0.674185 4 H s
108 0.676628 5 H s 130 0.675122 6 C px
Vector 193 Occ=0.000000D+00 E= 3.947656D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.176720 3 C s 50 -1.428743 2 C pz
72 -1.223991 3 C s 127 -1.012200 6 C py
125 -0.953107 6 C s 47 -0.934332 2 C s
6 -0.910157 1 Cl s 150 -0.900195 7 Cl s
166 -0.897574 7 Cl s 22 -0.888088 1 Cl s
Vector 194 Occ=0.000000D+00 E= 4.034873D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.697525 6 C s 51 3.674950 2 C s
193 -1.297547 9 H s 203 1.293521 10 H s
22 -1.268026 1 Cl s 166 1.267230 7 Cl s
77 -1.128061 3 C px 122 -1.105839 6 C px
125 -1.043291 6 C s 47 0.982676 2 C s
Vector 195 Occ=0.000000D+00 E= 4.042796D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.209479 3 C s 47 -2.848778 2 C s
125 -2.809282 6 C s 80 2.170674 3 C s
78 -1.236010 3 C py 126 1.199954 6 C px
72 -1.178673 3 C s 48 -1.166175 2 C px
51 -0.964780 2 C s 77 0.918196 3 C px
Vector 196 Occ=0.000000D+00 E= 4.085938D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.164591 2 C s 129 -4.163259 6 C s
22 -1.986268 1 Cl s 166 1.984198 7 Cl s
47 1.605735 2 C s 125 -1.611997 6 C s
150 -1.166226 7 Cl s 6 1.158574 1 Cl s
73 -1.080790 3 C px 184 -1.014343 8 H s
Vector 197 Occ=0.000000D+00 E= 4.132850D+00
MO Center= -5.4D-01, 7.4D-01, 4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.142881 3 C s 80 3.131545 3 C s
72 -1.489209 3 C s 78 -1.467629 3 C py
95 -1.164676 3 C dzz 77 1.072368 3 C px
79 -0.953123 3 C pz 61 -0.897906 2 C dxx
193 0.825467 9 H s 203 0.820460 10 H s
Vector 198 Occ=0.000000D+00 E= 4.316376D+00
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.840140 1 Cl s 150 5.848409 7 Cl s
51 4.083875 2 C s 129 4.084761 6 C s
22 -3.957727 1 Cl s 166 -3.960462 7 Cl s
5 2.831400 1 Cl s 149 2.835016 7 Cl s
37 -2.234383 1 Cl dzz 179 -2.193696 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391995D+00
MO Center= 2.0D-01, -2.9D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.701025 1 Cl s 150 -8.564249 7 Cl s
5 4.733929 1 Cl s 149 -4.661033 7 Cl s
32 -3.264497 1 Cl dxx 35 -3.247691 1 Cl dyy
176 3.209075 7 Cl dxx 37 -3.174234 1 Cl dzz
181 3.174296 7 Cl dzz 179 3.151526 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.398193D+00
MO Center= 8.5D-03, 1.2D-02, 3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.709113 7 Cl s 6 6.538348 1 Cl s
149 3.557979 7 Cl s 5 3.464610 1 Cl s
176 -2.510241 7 Cl dxx 32 -2.464773 1 Cl dxx
35 -2.460869 1 Cl dyy 181 -2.466960 7 Cl dzz
179 -2.441223 7 Cl dyy 37 -2.303529 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.633817D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.511785 6 C s 51 5.483377 2 C s
22 -1.951345 1 Cl s 166 1.951657 7 Cl s
73 1.398836 3 C px 122 1.137634 6 C px
184 -1.026735 8 H s 214 1.028486 11 H s
45 0.984425 2 C py 77 0.967637 3 C px
Vector 202 Occ=0.000000D+00 E= 4.732390D+00
MO Center= -4.9D-01, 6.6D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.645796 3 C s 51 -3.653918 2 C s
129 -3.620273 6 C s 76 -1.872001 3 C s
72 1.451592 3 C s 47 1.401191 2 C s
125 1.406185 6 C s 90 1.168479 3 C dxx
93 0.997856 3 C dyy 95 0.934639 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.854415D+00
MO Center= 5.5D-01, 7.8D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.076112 2 C s 80 -1.291133 3 C s
129 -1.259902 6 C s 52 1.117174 2 C px
131 1.097479 6 C py 214 1.011530 11 H s
124 -0.956797 6 C pz 213 -0.907604 11 H s
132 0.877438 6 C pz 204 -0.835985 10 H s
Vector 204 Occ=0.000000D+00 E= 4.855066D+00
MO Center= -1.1D+00, 2.6D-02, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.515849 3 C s 129 -1.706423 6 C s
44 -1.235943 2 C px 76 -1.153551 3 C s
72 1.074350 3 C s 93 1.024258 3 C dyy
193 -0.955480 9 H s 52 0.941843 2 C px
196 -0.901636 9 H px 22 -0.836624 1 Cl s
Vector 205 Occ=0.000000D+00 E= 4.928456D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.299339 2 C s 129 -2.301490 6 C s
75 1.238008 3 C pz 82 1.192509 3 C py
97 1.101865 4 H s 107 -1.101831 5 H s
83 -1.079303 3 C pz 98 -1.025307 4 H s
108 1.025397 5 H s 74 -0.875912 3 C py
Vector 206 Occ=0.000000D+00 E= 8.589334D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.367678 2 C s 125 -6.362497 6 C s
43 4.217379 2 C s 121 -4.203015 6 C s
55 -2.263184 2 C dxx 58 -2.270029 2 C dyy
60 -2.274042 2 C dzz 136 2.267396 6 C dyy
138 2.267800 6 C dzz 133 2.253574 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.600889D+00
MO Center= -3.3D-01, 4.7D-01, 3.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.301975 6 C s 47 4.269284 2 C s
121 4.125761 6 C s 43 4.103840 2 C s
76 3.305417 3 C s 72 3.152036 3 C s
133 -2.052336 6 C dxx 55 -2.019723 2 C dxx
58 -2.028266 2 C dyy 60 -2.019939 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.674089D+00
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.792990 3 C s 72 5.146375 3 C s
47 -4.011080 2 C s 125 -3.980824 6 C s
87 -2.828518 3 C dyy 89 -2.834590 3 C dzz
84 -2.798292 3 C dxx 95 -2.675204 3 C dzz
93 -2.615226 3 C dyy 90 -2.540772 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415657D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.773063 1 Cl s 150 3.783980 7 Cl s
5 3.399805 1 Cl s 149 3.409677 7 Cl s
3 -2.219609 1 Cl s 147 -2.225995 7 Cl s
26 -1.850766 1 Cl dxx 29 -1.849653 1 Cl dyy
31 -1.857834 1 Cl dzz 170 -1.857987 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416937D+01
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.790545 1 Cl s 150 -3.779431 7 Cl s
5 3.462417 1 Cl s 149 -3.452628 7 Cl s
3 -2.226122 1 Cl s 147 2.219736 7 Cl s
26 -1.867106 1 Cl dxx 29 -1.869147 1 Cl dyy
31 -1.872693 1 Cl dzz 170 1.863233 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581356D+01
MO Center= 2.5D-01, -3.3D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.100120 1 Cl py 156 2.101834 7 Cl pz
8 2.083346 1 Cl py 153 2.085163 7 Cl pz
14 -1.496540 1 Cl py 159 -1.498998 7 Cl pz
10 -1.218737 1 Cl px 7 -1.209095 1 Cl px
154 -0.940154 7 Cl px 151 -0.932544 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585259D+01
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.354752 1 Cl py 8 2.336645 1 Cl py
156 -1.874100 7 Cl pz 153 -1.859790 7 Cl pz
14 -1.681292 1 Cl py 154 1.450857 7 Cl px
151 1.439609 7 Cl px 159 1.338823 7 Cl pz
157 -1.035244 7 Cl px 17 0.922100 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597893D+01
MO Center= 2.5D-01, -3.3D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.343223 1 Cl px 7 2.327977 1 Cl px
13 -1.690471 1 Cl px 154 1.684729 7 Cl px
151 1.673592 7 Cl px 155 1.597556 7 Cl py
152 1.587273 7 Cl py 157 -1.214036 7 Cl px
158 -1.153682 7 Cl py 129 1.080759 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600811D+01
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.034659 3 C s 10 2.077743 1 Cl px
7 2.064679 1 Cl px 154 -2.072740 7 Cl px
151 -2.059537 7 Cl px 13 -1.501030 1 Cl px
157 1.495536 7 Cl px 11 1.243847 1 Cl py
8 1.235887 1 Cl py 155 -1.235350 7 Cl py
Vector 215 Occ=0.000000D+00 E= 2.694544D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.476766 1 Cl pz 12 2.470343 1 Cl pz
152 1.998311 7 Cl py 155 1.993032 7 Cl py
15 -1.934513 1 Cl pz 158 -1.562218 7 Cl py
18 1.446242 1 Cl pz 153 -1.223977 7 Cl pz
156 -1.220707 7 Cl pz 76 -1.200089 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725646D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537204 1 Cl pz 12 2.524596 1 Cl pz
47 -2.181062 2 C s 125 2.179857 6 C s
15 -2.009973 1 Cl pz 152 -1.842067 7 Cl py
155 -1.832621 7 Cl py 18 1.546771 1 Cl pz
158 1.463057 7 Cl py 153 1.395808 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477875D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.871023 3 C s 47 3.983372 2 C s
125 3.995326 6 C s 72 3.777472 3 C s
43 3.333192 2 C s 121 3.337140 6 C s
68 -2.862395 3 C s 39 -2.455873 2 C s
117 -2.460510 6 C s 80 -1.917117 3 C s
Vector 218 Occ=0.000000D+00 E= 3.494938D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.503466 2 C s 125 -7.503556 6 C s
43 3.531606 2 C s 121 -3.528002 6 C s
39 -3.191135 2 C s 117 3.189850 6 C s
61 -2.456803 2 C dxx 142 2.405080 6 C dyy
66 -2.272139 2 C dzz 144 2.237790 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.547749D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.676641 3 C s 47 -5.836109 2 C s
125 -5.825004 6 C s 72 3.612973 3 C s
68 -3.525102 3 C s 95 -2.711590 3 C dzz
93 -2.638315 3 C dyy 90 -2.572449 3 C dxx
80 2.518171 3 C s 87 -2.160033 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211372D+02
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.397681 1 Cl s 146 1.401021 7 Cl s
3 -1.247057 1 Cl s 147 -1.250037 7 Cl s
1 -1.098431 1 Cl s 145 -1.101056 7 Cl s
6 0.849579 1 Cl s 150 0.851607 7 Cl s
5 0.760778 1 Cl s 149 0.762613 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211480D+02
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.401105 1 Cl s 146 -1.397765 7 Cl s
3 -1.250451 1 Cl s 147 1.247470 7 Cl s
1 -1.101073 1 Cl s 145 1.098448 7 Cl s
6 0.850612 1 Cl s 150 -0.848524 7 Cl s
5 0.774433 1 Cl s 149 -0.772616 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019709D+02
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653714 1 Cl s 1 0.411730 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019709D+02
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 9.7D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653714 7 Cl s 145 0.411730 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050173D+01
MO Center= 8.2D-01, 8.2D-01, 6.4D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565123 6 C s 117 0.455324 6 C s
125 0.057792 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050159D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565122 2 C s 39 0.455322 2 C s
47 0.057702 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044549D+01
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455103 3 C s
76 0.064553 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778042D+00
MO Center= 1.3D+00, -6.0D-01, 1.4D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.599874 7 Cl s 147 0.494906 7 Cl s
146 -0.322648 7 Cl s 145 -0.119780 7 Cl s
4 -0.110660 1 Cl s 3 -0.091320 1 Cl s
2 0.059536 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778036D+00
MO Center= -8.0D-01, -5.1D-02, -1.8D+00, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.599885 1 Cl s 3 0.494907 1 Cl s
2 -0.322648 1 Cl s 1 -0.119780 1 Cl s
148 0.110724 7 Cl s 147 0.091324 7 Cl s
146 -0.059537 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513480D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.006783 7 Cl py 153 -0.603305 7 Cl pz
151 -0.371566 7 Cl px 155 0.270329 7 Cl py
156 -0.161992 7 Cl pz 154 -0.099769 7 Cl px
158 0.044081 7 Cl py 159 -0.026398 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513474D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191057 1 Cl pz 12 0.319809 1 Cl pz
7 -0.296906 1 Cl px 8 -0.094239 1 Cl py
10 -0.079722 1 Cl px 15 0.052135 1 Cl pz
11 -0.025304 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505532D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.053034 7 Cl pz 152 0.637777 7 Cl py
156 0.282723 7 Cl pz 155 0.171234 7 Cl py
159 0.045841 7 Cl pz 158 0.027767 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505529D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.999491 1 Cl px 8 -0.692248 1 Cl py
10 0.268347 1 Cl px 9 0.194389 1 Cl pz
11 -0.185860 1 Cl py 12 0.052189 1 Cl pz
13 0.043503 1 Cl px 14 -0.030151 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503941D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174165 7 Cl px 154 0.315184 7 Cl px
152 0.308971 7 Cl py 153 -0.207551 7 Cl pz
155 0.082937 7 Cl py 156 -0.055715 7 Cl pz
157 0.050257 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503937D+00
MO Center= -8.7D-01, -3.1D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.014249 1 Cl py 7 0.655121 1 Cl px
11 0.272259 1 Cl py 9 0.243555 1 Cl pz
10 0.175855 1 Cl px 12 0.065378 1 Cl pz
14 0.043428 1 Cl py 13 0.028020 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126150D+00
MO Center= -4.4D-02, 6.0D-02, 3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366377 1 Cl s 149 0.366165 7 Cl s
43 0.205068 2 C s 121 0.205005 6 C s
4 -0.200673 1 Cl s 148 -0.200548 7 Cl s
72 0.161768 3 C s 6 0.114167 1 Cl s
150 0.114064 7 Cl s 3 -0.109255 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.098796D+00
MO Center= 1.0D-01, -1.3D-01, -8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.450138 1 Cl s 149 -0.450593 7 Cl s
4 -0.246324 1 Cl s 148 0.246573 7 Cl s
43 0.170106 2 C s 121 -0.170131 6 C s
6 0.147890 1 Cl s 150 -0.148042 7 Cl s
3 -0.134187 1 Cl s 147 0.134321 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.944900D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341501 1 Cl s 149 0.341041 7 Cl s
72 -0.326899 3 C s 4 -0.185090 1 Cl s
148 -0.184837 7 Cl s 43 -0.150375 2 C s
121 -0.150458 6 C s 6 0.127757 1 Cl s
150 0.127564 7 Cl s 68 0.118704 3 C s
Vector 17 Occ=1.000000D+00 E=-9.007983D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313928 2 C s 121 -0.313805 6 C s
5 -0.257478 1 Cl s 149 0.257532 7 Cl s
4 0.139914 1 Cl s 148 -0.139935 7 Cl s
6 -0.117133 1 Cl s 150 0.117124 7 Cl s
39 -0.102738 2 C s 117 0.102694 6 C s
Vector 18 Occ=1.000000D+00 E=-8.191689D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260576 3 C s 43 -0.216179 2 C s
121 -0.216322 6 C s 5 0.174620 1 Cl s
149 0.174786 7 Cl s 76 0.136105 3 C s
6 0.097833 1 Cl s 150 0.097955 7 Cl s
122 -0.096352 6 C px 4 -0.095023 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.165468D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184084 2 C px 80 -0.175188 3 C s
193 -0.144610 9 H s 203 -0.144637 10 H s
40 0.126583 2 C px 123 -0.114844 6 C py
48 0.108419 2 C px 74 -0.107810 3 C py
124 -0.108291 6 C pz 16 0.106210 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.072560D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.169248 3 C pz 18 -0.147142 1 Cl pz
124 0.132308 6 C pz 51 0.130428 2 C s
129 -0.130185 6 C s 45 -0.127989 2 C py
160 -0.124469 7 Cl px 71 0.116513 3 C pz
97 -0.117039 4 H s 107 0.116911 5 H s
Vector 21 Occ=1.000000D+00 E=-6.648554D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.191719 1 Cl pz 162 0.165791 7 Cl pz
73 0.151792 3 C px 161 -0.148969 7 Cl py
123 0.146556 6 C py 45 -0.130674 2 C py
46 -0.130055 2 C pz 122 -0.126411 6 C px
9 -0.121668 1 Cl pz 6 -0.115971 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.474731D-01
MO Center= 6.3D-02, -8.6D-02, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.257867 1 Cl pz 161 0.246903 7 Cl py
9 -0.162730 1 Cl pz 152 -0.155161 7 Cl py
124 0.150039 6 C pz 46 -0.144683 2 C pz
160 -0.122832 7 Cl px 6 -0.119612 1 Cl s
15 0.119575 1 Cl pz 45 0.119624 2 C py
Vector 23 Occ=1.000000D+00 E=-6.246440D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197914 2 C px 48 0.158036 2 C px
122 0.158210 6 C px 16 0.156256 1 Cl px
73 -0.135190 3 C px 193 -0.132262 9 H s
203 0.132248 10 H s 40 0.131148 2 C px
160 0.129281 7 Cl px 118 0.103757 6 C px
Vector 24 Occ=1.000000D+00 E=-6.037409D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203906 7 Cl pz 17 0.182635 1 Cl py
74 -0.145922 3 C py 18 -0.138151 1 Cl pz
153 -0.125802 7 Cl pz 97 -0.121801 4 H s
107 -0.121687 5 H s 78 -0.115639 3 C py
45 0.114954 2 C py 8 -0.111517 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.800951D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.190448 1 Cl pz 75 0.187210 3 C pz
161 -0.183524 7 Cl py 97 -0.171589 4 H s
107 0.171507 5 H s 51 -0.152698 2 C s
129 0.152684 6 C s 79 0.141230 3 C pz
74 -0.138411 3 C py 71 0.129347 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.385436D-01
MO Center= 1.3D-01, -1.8D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.410426 3 C s 160 0.381011 7 Cl px
17 -0.291353 1 Cl py 16 -0.241089 1 Cl px
163 0.229952 7 Cl px 151 -0.227446 7 Cl px
8 0.174010 1 Cl py 20 -0.173254 1 Cl py
157 0.170381 7 Cl px 19 -0.150408 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.265594D-01
MO Center= 9.1D-02, -1.2D-01, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357786 7 Cl px 17 0.287292 1 Cl py
16 0.243345 1 Cl px 163 0.220532 7 Cl px
151 -0.213737 7 Cl px 20 0.175681 1 Cl py
8 -0.170959 1 Cl py 157 0.160928 7 Cl px
19 0.151881 1 Cl px 7 -0.145363 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.034984D-01
MO Center= 1.7D-01, -2.4D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.339942 7 Cl pz 16 0.276530 1 Cl px
17 -0.274123 1 Cl py 165 0.214949 7 Cl pz
153 -0.204247 7 Cl pz 161 0.184514 7 Cl py
19 0.177821 1 Cl px 20 -0.166811 1 Cl py
7 -0.165482 1 Cl px 8 0.163315 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.520406D-01
MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.321317 7 Cl pz 80 -0.315413 3 C s
16 0.297129 1 Cl px 17 -0.222725 1 Cl py
165 -0.206469 7 Cl pz 19 0.193361 1 Cl px
161 -0.193757 7 Cl py 153 0.190221 7 Cl pz
7 -0.176908 1 Cl px 20 -0.142303 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.733803D-01
MO Center= -9.4D-04, -2.9D-03, -4.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.848410 2 C s 129 1.847734 6 C s
80 -1.438398 3 C s 22 -1.170009 1 Cl s
166 -1.168743 7 Cl s 47 0.778325 2 C s
125 0.777324 6 C s 54 -0.483499 2 C pz
131 -0.476114 6 C py 21 -0.406425 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.665335D-01
MO Center= 3.8D-03, 4.7D-04, 3.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.186199 6 C s 51 1.178109 2 C s
166 1.038680 7 Cl s 22 -1.032784 1 Cl s
54 -0.499856 2 C pz 125 -0.399788 6 C s
47 0.396815 2 C s 25 -0.391007 1 Cl pz
131 0.381065 6 C py 21 -0.371977 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.435755D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.030387 3 C s 76 0.812247 3 C s
185 -0.756573 8 H s 215 -0.757890 11 H s
195 -0.515759 9 H s 205 -0.517381 10 H s
53 -0.495314 2 C py 22 0.450260 1 Cl s
166 0.450694 7 Cl s 131 0.418758 6 C py
Vector 33 Occ=0.000000D+00 E=-1.173132D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.063029 4 H s 109 -1.042713 5 H s
51 0.862935 2 C s 129 -0.812363 6 C s
185 -0.810222 8 H s 215 0.772509 11 H s
205 0.743871 10 H s 195 -0.726165 9 H s
83 0.715855 3 C pz 98 0.420129 4 H s
Vector 34 Occ=0.000000D+00 E=-1.170792D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.074466 3 C s 129 -1.637747 6 C s
51 -1.612866 2 C s 215 1.216760 11 H s
185 1.191899 8 H s 109 -0.740875 5 H s
76 0.730215 3 C s 99 -0.708505 4 H s
195 -0.633964 9 H s 205 -0.611432 10 H s
Vector 35 Occ=0.000000D+00 E=-1.047444D-01
MO Center= -5.4D-01, 7.4D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.474445 6 C py 195 1.481706 9 H s
205 -1.480735 10 H s 99 1.300302 4 H s
109 -1.301122 5 H s 82 -1.134233 3 C py
54 -1.054780 2 C pz 52 1.027638 2 C px
81 -1.023644 3 C px 166 0.828992 7 Cl s
Vector 36 Occ=0.000000D+00 E=-8.690558D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.978808 3 C s 195 1.941118 9 H s
205 1.943462 10 H s 51 -1.611326 2 C s
129 -1.615067 6 C s 99 -1.407660 4 H s
109 -1.409176 5 H s 215 -0.856178 11 H s
185 -0.850637 8 H s 131 -0.775690 6 C py
Vector 37 Occ=0.000000D+00 E=-8.122537D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.269568 3 C s 51 -10.519840 2 C s
129 -10.519847 6 C s 82 -2.958938 3 C py
130 2.901213 6 C px 52 -2.238577 2 C px
53 -2.197827 2 C py 81 2.158699 3 C px
76 2.110806 3 C s 83 -1.900113 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.436098D-02
MO Center= -1.2D-01, 1.5D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.405876 8 H s 215 -2.404805 11 H s
99 1.320589 4 H s 109 -1.317063 5 H s
195 -1.314604 9 H s 205 1.307903 10 H s
54 -1.056529 2 C pz 132 -1.052895 6 C pz
22 -0.694184 1 Cl s 166 0.694281 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.115071D-02
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.861318 2 C s 129 -4.843418 6 C s
130 2.760045 6 C px 53 2.283931 2 C py
83 1.885494 3 C pz 52 1.844588 2 C px
99 1.646979 4 H s 109 -1.646194 5 H s
22 -1.237445 1 Cl s 166 1.234830 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.064697D-02
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.498645 3 C s 22 -2.527787 1 Cl s
166 -2.536763 7 Cl s 54 -1.568513 2 C pz
82 -1.574140 3 C py 129 1.528049 6 C s
51 1.516123 2 C s 131 -1.350768 6 C py
25 -1.165622 1 Cl pz 81 1.155861 3 C px
Vector 41 Occ=0.000000D+00 E=-4.040111D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.596828 2 C s 129 -4.602889 6 C s
22 -2.603084 1 Cl s 166 2.579917 7 Cl s
99 -2.353276 4 H s 109 2.355069 5 H s
131 2.093708 6 C py 81 -2.068178 3 C px
83 -1.987621 3 C pz 185 -1.988091 8 H s
Vector 42 Occ=0.000000D+00 E=-3.401016D-02
MO Center= 5.5D-01, -7.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.125750 3 C s 166 -1.754494 7 Cl s
22 -1.740371 1 Cl s 25 -1.457336 1 Cl pz
167 1.307298 7 Cl px 195 1.142866 9 H s
205 1.140891 10 H s 51 -1.005504 2 C s
52 1.002275 2 C px 129 -0.957461 6 C s
Vector 43 Occ=0.000000D+00 E=-2.751753D-02
MO Center= -1.6D-01, 2.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.593105 3 C s 51 -9.213420 2 C s
129 -9.022462 6 C s 130 3.589553 6 C px
82 -2.725185 3 C py 54 -2.283939 2 C pz
52 -2.145511 2 C px 53 -2.099429 2 C py
81 1.933505 3 C px 83 -1.764114 3 C pz
Vector 44 Occ=0.000000D+00 E=-2.630934D-02
MO Center= 3.6D-01, -4.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.056115 6 C s 51 9.884253 2 C s
81 4.634040 3 C px 53 3.321085 2 C py
130 3.294137 6 C px 83 2.305031 3 C pz
82 1.848389 3 C py 54 1.565243 2 C pz
185 1.328202 8 H s 215 -1.327507 11 H s
Vector 45 Occ=0.000000D+00 E=-1.418854D-02
MO Center= -7.8D-01, 1.1D+00, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.784804 3 C s 51 -2.673550 2 C s
129 -2.644734 6 C s 76 -1.776206 3 C s
22 1.736940 1 Cl s 166 1.740185 7 Cl s
82 -1.410296 3 C py 131 1.369503 6 C py
99 -1.299554 4 H s 109 -1.297642 5 H s
Vector 46 Occ=0.000000D+00 E=-9.928376D-03
MO Center= -2.6D-01, 3.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.190947 2 C s 129 -2.998290 6 C s
131 1.878233 6 C py 53 1.840828 2 C py
22 -1.756886 1 Cl s 166 1.758709 7 Cl s
54 -1.539643 2 C pz 132 -1.516464 6 C pz
83 1.359889 3 C pz 52 1.213326 2 C px
Vector 47 Occ=0.000000D+00 E=-8.622417D-03
MO Center= 9.2D-02, -1.2D-01, -6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.520389 2 C s 129 -3.145719 6 C s
53 2.077198 2 C py 132 -2.009636 6 C pz
81 1.783760 3 C px 24 -1.378179 1 Cl py
169 1.363668 7 Cl pz 22 -1.349523 1 Cl s
166 1.344848 7 Cl s 82 1.186284 3 C py
Vector 48 Occ=0.000000D+00 E=-7.341846D-03
MO Center= 5.7D-02, -7.2D-02, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.262571 3 C s 129 -9.416123 6 C s
51 -9.250585 2 C s 82 -1.950315 3 C py
205 1.816754 10 H s 195 1.790974 9 H s
81 1.478553 3 C px 99 -1.336644 4 H s
109 -1.295256 5 H s 83 -1.232616 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.573827D-03
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.503020 2 C s 129 -14.535058 6 C s
83 3.969200 3 C pz 81 3.737906 3 C px
22 -3.624003 1 Cl s 166 3.624103 7 Cl s
215 2.860453 11 H s 185 -2.843720 8 H s
99 2.540680 4 H s 109 -2.542401 5 H s
Vector 50 Occ=0.000000D+00 E= 8.993859D-03
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.557923 2 C s 129 10.448586 6 C s
80 -6.943966 3 C s 82 3.459749 3 C py
81 -2.509033 3 C px 132 -2.308058 6 C pz
83 2.242926 3 C pz 195 -2.068883 9 H s
205 -2.069834 10 H s 185 -2.011779 8 H s
Vector 51 Occ=0.000000D+00 E= 1.365859D-02
MO Center= -7.1D-01, 9.7D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.957059 2 C s 129 -19.018781 6 C s
52 8.940264 2 C px 195 7.773278 9 H s
205 -7.751720 10 H s 22 -7.113637 1 Cl s
131 7.108541 6 C py 166 7.111065 7 Cl s
130 4.991815 6 C px 185 -4.638896 8 H s
Vector 52 Occ=0.000000D+00 E= 1.495359D-02
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.592938 3 C s 129 -5.363271 6 C s
51 -5.330360 2 C s 185 4.187924 8 H s
215 4.192828 11 H s 99 -3.392705 4 H s
109 -3.391594 5 H s 132 2.845288 6 C pz
52 -2.747746 2 C px 205 -2.183160 10 H s
Vector 53 Occ=0.000000D+00 E= 2.631975D-02
MO Center= -1.1D+00, 1.5D+00, 9.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.183742 6 C s 51 11.991378 2 C s
81 6.575783 3 C px 99 -5.656533 4 H s
109 5.656556 5 H s 82 5.065373 3 C py
205 3.645257 10 H s 195 -3.602158 9 H s
53 3.510813 2 C py 185 3.249934 8 H s
Vector 54 Occ=0.000000D+00 E= 2.800096D-02
MO Center= 3.7D-01, -4.9D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.537042 2 C s 129 4.942269 6 C s
80 4.388151 3 C s 215 -4.314681 11 H s
185 -4.221948 8 H s 76 3.042598 3 C s
130 2.721675 6 C px 168 -2.123136 7 Cl py
52 -1.971544 2 C px 23 1.941964 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.904863D-02
MO Center= -2.5D-01, 3.5D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.455808 3 C pz 185 6.427813 8 H s
215 -6.432615 11 H s 99 6.373053 4 H s
109 -6.348582 5 H s 132 -6.300675 6 C pz
53 4.565248 2 C py 82 -4.182610 3 C py
52 -4.032460 2 C px 81 3.482416 3 C px
Vector 56 Occ=0.000000D+00 E= 3.980690D-02
MO Center= -9.7D-02, 1.3D-01, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.263070 8 H s 215 -4.259575 11 H s
83 4.066396 3 C pz 53 3.483585 2 C py
130 3.474124 6 C px 99 2.953767 4 H s
109 -2.948682 5 H s 81 2.711931 3 C px
51 2.343020 2 C s 129 -2.246914 6 C s
Vector 57 Occ=0.000000D+00 E= 4.602826D-02
MO Center= -6.5D-01, 9.0D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.140733 3 C s 51 -14.890776 2 C s
129 -14.829509 6 C s 195 6.034142 9 H s
205 6.052438 10 H s 109 -4.539325 5 H s
99 -4.491098 4 H s 53 -4.361414 2 C py
166 3.561508 7 Cl s 22 3.522234 1 Cl s
Vector 58 Occ=0.000000D+00 E= 5.181284D-02
MO Center= 6.0D-02, -8.5D-02, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.361344 1 Cl s 166 -10.340694 7 Cl s
54 8.174309 2 C pz 82 5.817530 3 C py
81 5.672098 3 C px 131 -5.598139 6 C py
130 4.338604 6 C px 132 4.153571 6 C pz
185 -3.306011 8 H s 215 3.289742 11 H s
Vector 59 Occ=0.000000D+00 E= 7.949986D-02
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.109893 3 C s 129 -21.028843 6 C s
51 -20.892213 2 C s 130 9.524886 6 C px
82 -8.655401 3 C py 54 -7.689522 2 C pz
22 -6.756024 1 Cl s 166 -6.755919 7 Cl s
81 6.366135 3 C px 53 -5.814838 2 C py
Vector 60 Occ=0.000000D+00 E= 8.297331D-02
MO Center= -8.2D-02, 1.2D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.565567 3 C s 129 19.126117 6 C s
51 18.837127 2 C s 22 -14.100187 1 Cl s
166 -14.148165 7 Cl s 131 -5.788311 6 C py
52 5.482236 2 C px 25 -4.376320 1 Cl pz
130 -3.118212 6 C px 169 2.869241 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.207435D-02
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.566095 2 C s 129 -29.532897 6 C s
81 12.483100 3 C px 130 9.717155 6 C px
53 7.912603 2 C py 82 7.039542 3 C py
22 -5.680855 1 Cl s 166 5.687184 7 Cl s
52 5.298550 2 C px 83 3.278451 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.046440D-01
MO Center= 2.9D-02, -3.4D-02, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.158441 6 C s 51 13.243117 2 C s
52 9.969865 2 C px 131 7.073937 6 C py
195 5.797880 9 H s 205 -5.733510 10 H s
130 5.246330 6 C px 132 4.883386 6 C pz
215 4.884314 11 H s 185 -4.753784 8 H s
Vector 63 Occ=0.000000D+00 E= 1.071972D-01
MO Center= -4.6D-02, 7.1D-02, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.051461 2 C s 129 33.692011 6 C s
80 -29.599975 3 C s 22 -12.086690 1 Cl s
166 -12.118995 7 Cl s 76 -7.168877 3 C s
185 -4.292871 8 H s 215 -4.194940 11 H s
184 -3.787996 8 H s 214 -3.733490 11 H s
Vector 64 Occ=0.000000D+00 E= 1.484082D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.446551 2 C s 129 -55.239667 6 C s
22 -19.802016 1 Cl s 166 19.813684 7 Cl s
81 9.676173 3 C px 52 8.406780 2 C px
131 8.310148 6 C py 130 6.384847 6 C px
53 5.567642 2 C py 25 -4.847682 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.653815D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 47.602906 3 C s 22 -10.738807 1 Cl s
166 -10.622311 7 Cl s 129 -10.202082 6 C s
51 -9.873881 2 C s 82 -5.904274 3 C py
54 -5.342707 2 C pz 98 -5.161526 4 H s
108 -5.139942 5 H s 81 4.371633 3 C px
Vector 66 Occ=0.000000D+00 E= 1.973283D-01
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.567267 3 C s 51 4.497203 2 C s
129 4.437883 6 C s 80 -3.241355 3 C s
72 -3.076492 3 C s 82 2.416915 3 C py
98 -1.901698 4 H s 108 -1.897830 5 H s
81 -1.752422 3 C px 95 -1.664140 3 C dzz
Vector 67 Occ=0.000000D+00 E= 2.080431D-01
MO Center= 2.1D-02, -2.5D-02, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.077463 3 C s 166 -2.604966 7 Cl s
22 -2.536721 1 Cl s 125 -1.666365 6 C s
47 -1.636748 2 C s 54 -1.633006 2 C pz
82 -1.562841 3 C py 81 1.125873 3 C px
83 -1.033440 3 C pz 131 -0.972438 6 C py
Vector 68 Occ=0.000000D+00 E= 2.272486D-01
MO Center= -1.4D-02, 2.5D-02, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.559250 2 C s 125 -5.533864 6 C s
150 2.565675 7 Cl s 6 -2.548178 1 Cl s
52 -2.306813 2 C px 43 -1.839832 2 C s
121 1.831226 6 C s 81 1.673827 3 C px
131 -1.667175 6 C py 21 -1.453769 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.369261D-01
MO Center= -4.8D-02, 7.7D-02, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.072018 2 C s 129 12.795005 6 C s
22 -9.497627 1 Cl s 166 -9.503555 7 Cl s
80 7.070192 3 C s 131 -4.692432 6 C py
214 -4.037990 11 H s 52 4.006373 2 C px
184 -3.984716 8 H s 98 -3.237903 4 H s
Vector 70 Occ=0.000000D+00 E= 2.385001D-01
MO Center= -2.7D-01, 2.4D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.812719 2 C s 129 10.235397 6 C s
80 -7.574417 3 C s 125 4.708211 6 C s
195 -4.499306 9 H s 47 4.299181 2 C s
52 -4.088727 2 C px 194 -3.906806 9 H s
166 -3.762815 7 Cl s 76 -3.697591 3 C s
Vector 71 Occ=0.000000D+00 E= 2.385489D-01
MO Center= -4.3D-02, 4.1D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.126911 6 C s 82 -5.124825 3 C py
83 5.047791 3 C pz 131 4.289312 6 C py
99 4.197814 4 H s 205 -4.167902 10 H s
109 -3.656685 5 H s 80 -3.502801 3 C s
54 -2.744758 2 C pz 204 -2.692075 10 H s
Vector 72 Occ=0.000000D+00 E= 2.404443D-01
MO Center= 1.3D-01, -2.0D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.745618 6 C s 51 6.545565 2 C s
52 5.714516 2 C px 130 3.715790 6 C px
131 3.475967 6 C py 195 3.339687 9 H s
205 -3.263490 10 H s 132 2.786635 6 C pz
6 -1.892409 1 Cl s 150 1.883746 7 Cl s
Vector 73 Occ=0.000000D+00 E= 2.611531D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.208759 6 C s 51 7.142144 2 C s
132 5.515760 6 C pz 83 -5.119751 3 C pz
52 5.017350 2 C px 185 -4.932678 8 H s
215 4.945443 11 H s 125 -3.647397 6 C s
47 3.627648 2 C s 53 -3.463188 2 C py
Vector 74 Occ=0.000000D+00 E= 2.709331D-01
MO Center= 3.8D-02, -4.8D-02, -2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.400471 3 C s 51 -13.131493 2 C s
129 -13.152273 6 C s 76 -8.255535 3 C s
47 6.602194 2 C s 125 6.607211 6 C s
130 3.444610 6 C px 82 -2.489623 3 C py
53 -2.294189 2 C py 52 -2.256803 2 C px
Vector 75 Occ=0.000000D+00 E= 2.821010D-01
MO Center= 4.7D-02, -6.2D-02, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.046993 2 C s 129 -10.084214 6 C s
83 -5.812109 3 C pz 99 -4.870429 4 H s
109 4.869057 5 H s 52 4.376457 2 C px
82 4.360101 3 C py 185 -3.628355 8 H s
215 3.619469 11 H s 22 -3.593979 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.870492D-01
MO Center= -1.5D-01, 2.2D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.384667 3 C s 129 -4.504791 6 C s
51 -4.387377 2 C s 76 -3.269570 3 C s
82 -2.289353 3 C py 81 1.691107 3 C px
6 -1.677192 1 Cl s 150 -1.664954 7 Cl s
83 -1.510895 3 C pz 22 -1.455087 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.016245D-01
MO Center= 1.0D-02, -1.2D-02, -6.1D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.547940 2 C s 129 -19.568416 6 C s
81 4.963508 3 C px 22 -4.295926 1 Cl s
166 4.313954 7 Cl s 52 3.955458 2 C px
130 3.754198 6 C px 82 3.173182 3 C py
184 -2.341913 8 H s 214 2.349620 11 H s
Vector 78 Occ=0.000000D+00 E= 3.134041D-01
MO Center= 5.2D-02, -6.7D-02, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.745005 3 C s 51 -9.188382 2 C s
129 -9.185424 6 C s 47 -4.814024 2 C s
125 -4.830534 6 C s 76 -2.871671 3 C s
130 2.368821 6 C px 53 -1.810191 2 C py
82 -1.772428 3 C py 164 1.767940 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.188139D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.183149 2 C s 129 -3.122229 6 C s
52 3.077422 2 C px 205 -2.402721 10 H s
195 2.384547 9 H s 131 2.084380 6 C py
185 -1.971764 8 H s 215 1.978331 11 H s
130 1.645739 6 C px 132 1.618449 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.350899D-01
MO Center= 8.0D-03, -1.3D-02, -9.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.480167 3 C s 22 8.397846 1 Cl s
166 8.387713 7 Cl s 131 4.657280 6 C py
52 -4.337750 2 C px 195 -3.187308 9 H s
205 -3.180463 10 H s 51 -2.699201 2 C s
129 -2.682058 6 C s 184 2.457862 8 H s
Vector 81 Occ=0.000000D+00 E= 3.375777D-01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.392772 2 C s 129 -3.387524 6 C s
52 -1.935383 2 C px 82 1.895182 3 C py
195 -1.899564 9 H s 166 1.880133 7 Cl s
205 1.878777 10 H s 22 -1.850115 1 Cl s
131 -1.764967 6 C py 99 -1.585311 4 H s
Vector 82 Occ=0.000000D+00 E= 3.437599D-01
MO Center= -1.9D-01, 2.7D-01, 1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.799987 3 C s 51 -13.724337 2 C s
129 -13.689566 6 C s 166 5.809175 7 Cl s
22 5.745859 1 Cl s 52 -2.666339 2 C px
130 2.669425 6 C px 53 -1.719552 2 C py
167 -1.720232 7 Cl px 131 1.699182 6 C py
Vector 83 Occ=0.000000D+00 E= 3.469027D-01
MO Center= -1.8D-01, 2.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.728947 2 C s 125 -6.749476 6 C s
22 -5.372845 1 Cl s 166 5.298505 7 Cl s
82 -4.065521 3 C py 81 -3.775921 3 C px
131 3.281503 6 C py 54 -2.852246 2 C pz
99 2.706143 4 H s 109 -2.679922 5 H s
Vector 84 Occ=0.000000D+00 E= 3.878036D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.007334 3 C s 129 -5.870496 6 C s
51 -5.840686 2 C s 22 -3.918850 1 Cl s
166 -3.903470 7 Cl s 76 3.470078 3 C s
47 2.816598 2 C s 125 2.780919 6 C s
195 2.664486 9 H s 205 2.673252 10 H s
Vector 85 Occ=0.000000D+00 E= 3.934114D-01
MO Center= -5.4D-01, 7.5D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.062220 2 C s 125 -7.051562 6 C s
51 4.647751 2 C s 129 -4.545602 6 C s
194 -3.995827 9 H s 204 4.011907 10 H s
132 -2.572587 6 C pz 6 -2.511830 1 Cl s
150 2.524090 7 Cl s 52 -2.275290 2 C px
Vector 86 Occ=0.000000D+00 E= 3.975837D-01
MO Center= 1.2D-02, -8.0D-03, -7.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.895395 3 C s 129 -10.487907 6 C s
51 -10.415108 2 C s 125 -6.656691 6 C s
47 -6.593945 2 C s 76 4.629672 3 C s
130 3.765524 6 C px 53 -3.158600 2 C py
215 -3.006418 11 H s 185 -2.983856 8 H s
Vector 87 Occ=0.000000D+00 E= 4.047812D-01
MO Center= -8.4D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.029410 1 Cl s 166 -5.049427 7 Cl s
47 -4.097460 2 C s 125 4.082218 6 C s
131 -3.890006 6 C py 6 -3.110909 1 Cl s
150 3.110070 7 Cl s 52 -2.761288 2 C px
54 2.759900 2 C pz 194 -2.359790 9 H s
Vector 88 Occ=0.000000D+00 E= 4.076375D-01
MO Center= -8.6D-01, 1.2D+00, 7.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.184408 3 C s 125 -3.439678 6 C s
47 -3.418754 2 C s 76 -3.074243 3 C s
78 -2.617143 3 C py 99 -2.613373 4 H s
109 -2.606300 5 H s 77 1.913654 3 C px
79 -1.675420 3 C pz 214 1.677108 11 H s
Vector 89 Occ=0.000000D+00 E= 4.281851D-01
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.695640 2 C s 129 -6.654875 6 C s
52 4.846930 2 C px 131 4.664888 6 C py
82 -3.913985 3 C py 98 3.857879 4 H s
108 -3.864292 5 H s 83 3.147436 3 C pz
6 -2.989608 1 Cl s 150 2.991811 7 Cl s
Vector 90 Occ=0.000000D+00 E= 4.321350D-01
MO Center= -2.7D-01, 3.7D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.282726 1 Cl s 166 8.302855 7 Cl s
47 7.166300 2 C s 125 7.137430 6 C s
6 -5.124540 1 Cl s 150 -5.091977 7 Cl s
80 -4.225185 3 C s 194 -3.058930 9 H s
204 -3.038015 10 H s 54 2.671912 2 C pz
Vector 91 Occ=0.000000D+00 E= 4.424740D-01
MO Center= 3.1D-02, -4.0D-02, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.722543 2 C s 129 17.789273 6 C s
80 -17.408082 3 C s 47 4.662340 2 C s
125 4.638719 6 C s 150 -4.404361 7 Cl s
6 -4.371660 1 Cl s 76 -4.140524 3 C s
184 -3.408362 8 H s 214 -3.419192 11 H s
Vector 92 Occ=0.000000D+00 E= 4.686216D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.243465 6 C s 47 7.205732 2 C s
22 -5.139915 1 Cl s 77 5.116366 3 C px
166 5.129693 7 Cl s 6 4.887197 1 Cl s
150 -4.885990 7 Cl s 83 -4.505109 3 C pz
130 -4.165587 6 C px 126 3.488934 6 C px
Vector 93 Occ=0.000000D+00 E= 4.810213D-01
MO Center= -6.4D-01, 8.8D-01, 5.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.070318 3 C s 76 19.591175 3 C s
51 -15.502778 2 C s 129 -14.589681 6 C s
47 -8.155319 2 C s 125 -7.818933 6 C s
108 -6.793177 5 H s 98 -6.714478 4 H s
72 -4.133634 3 C s 82 -4.066820 3 C py
Vector 94 Occ=0.000000D+00 E= 4.855521D-01
MO Center= -1.4D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -34.583283 6 C s 51 34.249960 2 C s
125 -9.671205 6 C s 22 -9.452777 1 Cl s
47 9.457147 2 C s 166 9.293344 7 Cl s
52 7.796237 2 C px 184 -6.674151 8 H s
214 6.642667 11 H s 130 5.603942 6 C px
Vector 95 Occ=0.000000D+00 E= 5.157398D-01
MO Center= -1.3D-01, 1.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.445874 7 Cl s 22 11.348762 1 Cl s
129 -10.948978 6 C s 51 -10.661462 2 C s
80 -10.350501 3 C s 54 3.887208 2 C pz
131 3.853123 6 C py 214 3.435279 11 H s
184 3.409056 8 H s 150 -3.055808 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.253385D-01
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.755513 2 C s 129 -18.557214 6 C s
47 -10.353875 2 C s 125 10.366783 6 C s
22 -4.884590 1 Cl s 166 4.802383 7 Cl s
81 4.753771 3 C px 77 -4.190172 3 C px
130 3.712642 6 C px 52 3.201979 2 C px
Vector 97 Occ=0.000000D+00 E= 5.516052D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.885218 3 C s 129 3.512227 6 C s
51 3.454603 2 C s 47 -2.749587 2 C s
125 -2.732396 6 C s 126 2.725658 6 C px
80 -2.238545 3 C s 72 -1.954946 3 C s
6 -1.873959 1 Cl s 50 -1.880382 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.567489D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.847334 6 C s 51 16.732218 2 C s
22 -7.777326 1 Cl s 166 7.743014 7 Cl s
81 3.088542 3 C px 150 -2.814997 7 Cl s
6 2.799375 1 Cl s 79 -2.693629 3 C pz
83 2.605669 3 C pz 132 -2.400902 6 C pz
Vector 99 Occ=0.000000D+00 E= 5.783689D-01
MO Center= -8.2D-02, 1.3D-01, 8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.341095 3 C s 51 -17.200984 2 C s
129 -17.176708 6 C s 76 -11.284999 3 C s
125 3.756619 6 C s 47 3.699305 2 C s
82 -3.397101 3 C py 130 3.231274 6 C px
72 2.646938 3 C s 81 2.478012 3 C px
Vector 100 Occ=0.000000D+00 E= 5.982786D-01
MO Center= -4.2D-02, 4.8D-02, 2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.187619 2 C s 129 -5.025789 6 C s
47 -3.564892 2 C s 125 3.536517 6 C s
79 -2.143871 3 C pz 52 2.061989 2 C px
131 1.590277 6 C py 22 -1.378375 1 Cl s
166 1.372434 7 Cl s 43 1.327375 2 C s
Vector 101 Occ=0.000000D+00 E= 6.282108D-01
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.644031 2 C s 129 -5.666977 6 C s
47 -2.517274 2 C s 125 2.502226 6 C s
48 -2.113812 2 C px 43 1.428766 2 C s
121 -1.424790 6 C s 127 -1.426313 6 C py
52 1.413460 2 C px 150 1.327629 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.443082D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.379870 3 C s 47 -9.037102 2 C s
125 -9.050750 6 C s 51 7.486458 2 C s
129 7.479994 6 C s 80 -6.345063 3 C s
6 3.911176 1 Cl s 150 3.917569 7 Cl s
72 -3.339520 3 C s 22 -3.276423 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.818634D-01
MO Center= 4.9D-02, -7.0D-02, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.048033 2 C s 129 -12.028676 6 C s
47 -9.684504 2 C s 125 9.663100 6 C s
6 6.400274 1 Cl s 150 -6.375507 7 Cl s
22 -4.393886 1 Cl s 166 4.389381 7 Cl s
43 2.461598 2 C s 121 -2.454954 6 C s
Vector 104 Occ=0.000000D+00 E= 7.063917D-01
MO Center= 4.5D-02, -5.8D-02, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.810605 3 C s 6 -6.747214 1 Cl s
150 -6.772435 7 Cl s 72 -4.716098 3 C s
51 -4.289714 2 C s 129 -4.308398 6 C s
47 -3.739409 2 C s 125 -3.705691 6 C s
22 3.476748 1 Cl s 166 3.489489 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.869849D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.596371 6 C s 47 5.562996 2 C s
6 -4.691734 1 Cl s 150 4.684309 7 Cl s
83 -3.144919 3 C pz 126 2.185023 6 C px
82 2.143291 3 C py 48 2.089405 2 C px
49 2.098149 2 C py 127 1.977573 6 C py
Vector 106 Occ=0.000000D+00 E= 8.093990D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.855997 3 C s 47 -6.395916 2 C s
125 -6.340749 6 C s 78 -2.562446 3 C py
80 -2.443539 3 C s 126 2.209077 6 C px
77 1.873556 3 C px 6 1.693206 1 Cl s
52 1.670731 2 C px 79 -1.649908 3 C pz
Vector 107 Occ=0.000000D+00 E= 8.384376D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.724080 6 C s 47 5.685600 2 C s
51 5.480905 2 C s 129 -5.495783 6 C s
6 -3.515303 1 Cl s 150 3.508976 7 Cl s
52 2.549982 2 C px 184 -1.825181 8 H s
214 1.827844 11 H s 132 1.718848 6 C pz
Vector 108 Occ=0.000000D+00 E= 8.421479D-01
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.105745 3 C s 47 -5.346123 2 C s
125 -5.353744 6 C s 51 2.721188 2 C s
6 2.679469 1 Cl s 150 2.692763 7 Cl s
129 2.677692 6 C s 78 -2.348391 3 C py
72 -2.284157 3 C s 48 -2.258445 2 C px
Vector 109 Occ=0.000000D+00 E= 8.760756D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.538012 2 C px 127 3.363456 6 C py
47 2.687638 2 C s 125 -2.680262 6 C s
51 2.634830 2 C s 129 -2.625551 6 C s
77 -2.319398 3 C px 193 2.176404 9 H s
203 -2.175738 10 H s 78 -2.162991 3 C py
Vector 110 Occ=0.000000D+00 E= 8.889573D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.749565 3 C s 125 -3.618495 6 C s
47 -3.577624 2 C s 76 3.054111 3 C s
51 -2.210933 2 C s 129 -2.196327 6 C s
49 1.962887 2 C py 128 1.875869 6 C pz
72 -1.604898 3 C s 22 -1.482093 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.466316D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.827539 1 Cl s 150 3.840310 7 Cl s
47 -3.746948 2 C s 125 -3.761143 6 C s
128 -2.431902 6 C pz 50 2.026992 2 C pz
121 1.421607 6 C s 43 1.408859 2 C s
80 -1.391080 3 C s 61 1.362625 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.701236D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.710288 2 C s 125 -3.683770 6 C s
127 3.681326 6 C py 48 2.877784 2 C px
6 -2.767591 1 Cl s 129 -2.757141 6 C s
51 2.740855 2 C s 150 2.748505 7 Cl s
77 -2.635632 3 C px 50 -2.266964 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.937301D-01
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.530926 6 C s 51 5.461564 2 C s
128 3.489207 6 C pz 78 2.465709 3 C py
22 -2.337831 1 Cl s 166 2.340426 7 Cl s
48 2.133782 2 C px 183 -2.069838 8 H s
213 2.058034 11 H s 50 2.016887 2 C pz
Vector 114 Occ=0.000000D+00 E= 9.983456D-01
MO Center= -6.1D-01, 8.3D-01, 5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.817899 2 C s 129 -5.838375 6 C s
79 -5.740833 3 C pz 78 3.055057 3 C py
128 3.065733 6 C pz 81 2.371338 3 C px
50 2.257731 2 C pz 98 -2.233042 4 H s
108 2.223783 5 H s 49 -2.077680 2 C py
Vector 115 Occ=0.000000D+00 E= 1.008645D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.032943 3 C s 51 -3.882406 2 C s
129 -3.818842 6 C s 6 -2.663190 1 Cl s
150 -2.673499 7 Cl s 125 2.264511 6 C s
47 2.243294 2 C s 61 -1.315420 2 C dxx
142 -1.190412 6 C dyy 43 -1.183122 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018396D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.406628 2 C s 125 6.388877 6 C s
76 -5.829372 3 C s 51 4.930391 2 C s
129 4.896840 6 C s 80 -2.534068 3 C s
127 -2.526090 6 C py 6 -2.500086 1 Cl s
150 -2.496789 7 Cl s 48 2.369086 2 C px
Vector 117 Occ=0.000000D+00 E= 1.076645D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.448431 6 C s 47 6.347772 2 C s
76 -4.286675 3 C s 80 -3.634722 3 C s
126 -3.020439 6 C px 50 2.811408 2 C pz
22 2.082168 1 Cl s 166 2.053363 7 Cl s
61 -1.760927 2 C dxx 72 -1.716707 3 C s
Vector 118 Occ=0.000000D+00 E= 1.080884D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.210512 2 C s 125 -6.126417 6 C s
51 2.664975 2 C s 77 2.665635 3 C px
129 -2.660166 6 C s 126 2.260266 6 C px
65 2.229253 2 C dyz 48 1.985058 2 C px
131 1.852471 6 C py 52 1.786915 2 C px
Vector 119 Occ=0.000000D+00 E= 1.104056D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.154222 2 C s 125 -8.129680 6 C s
43 -3.168333 2 C s 121 3.157666 6 C s
48 2.873717 2 C px 131 2.721830 6 C py
52 2.654641 2 C px 64 -2.519690 2 C dyy
126 2.425315 6 C px 194 2.256914 9 H s
Vector 120 Occ=0.000000D+00 E= 1.118865D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.816438 3 C s 126 3.170107 6 C px
95 3.025296 3 C dzz 22 -2.723773 1 Cl s
166 -2.720408 7 Cl s 49 -2.566332 2 C py
93 2.258585 3 C dyy 90 2.089580 3 C dxx
76 -2.020770 3 C s 97 -2.007986 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121899D+00
MO Center= -4.5D-01, 6.1D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.359713 3 C s 78 -3.051550 3 C py
76 2.544208 3 C s 63 -2.472263 2 C dxz
77 2.226592 3 C px 150 -2.048072 7 Cl s
6 -2.029674 1 Cl s 139 -1.997088 6 C dxx
79 -1.967166 3 C pz 43 -1.799834 2 C s
Vector 122 Occ=0.000000D+00 E= 1.143679D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.209420 2 C s 129 -8.162046 6 C s
6 -3.567778 1 Cl s 150 3.556292 7 Cl s
126 -3.175669 6 C px 50 -2.802195 2 C pz
49 -1.912462 2 C py 130 1.900098 6 C px
83 1.836360 3 C pz 52 1.800223 2 C px
Vector 123 Occ=0.000000D+00 E= 1.196203D+00
MO Center= -6.2D-01, 8.3D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.318799 2 C s 129 -5.223022 6 C s
125 -2.469080 6 C s 47 2.292675 2 C s
79 -2.089260 3 C pz 48 1.859430 2 C px
126 1.755382 6 C px 203 -1.512146 10 H s
193 1.435456 9 H s 150 1.315294 7 Cl s
Vector 124 Occ=0.000000D+00 E= 1.204773D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.693079 3 C s 47 5.488395 2 C s
125 5.411380 6 C s 129 -4.154520 6 C s
51 -4.014953 2 C s 61 -3.616314 2 C dxx
43 -3.418175 2 C s 121 -3.364821 6 C s
139 -3.242360 6 C dxx 94 2.891737 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.216159D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.177340 6 C s 51 4.135505 2 C s
77 3.718273 3 C px 48 2.253023 2 C px
126 2.127233 6 C px 63 2.112782 2 C dxz
6 -2.069063 1 Cl s 150 2.066233 7 Cl s
139 -1.906474 6 C dxx 47 1.810505 2 C s
Vector 126 Occ=0.000000D+00 E= 1.274213D+00
MO Center= -4.9D-01, 6.9D-01, 4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.035193 3 C s 76 3.498993 3 C s
125 -2.659502 6 C s 47 -2.608218 2 C s
98 -2.475029 4 H s 108 -2.401044 5 H s
126 2.344942 6 C px 166 -2.122105 7 Cl s
22 -2.110340 1 Cl s 49 -1.959932 2 C py
Vector 127 Occ=0.000000D+00 E= 1.279100D+00
MO Center= -6.8D-01, 9.1D-01, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.023435 2 C s 108 2.941295 5 H s
125 -2.950551 6 C s 98 -2.875678 4 H s
82 2.463532 3 C py 129 -2.229975 6 C s
79 -2.105015 3 C pz 51 2.093677 2 C s
81 2.072467 3 C px 62 -1.919636 2 C dxy
Vector 128 Occ=0.000000D+00 E= 1.283161D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.123428 2 C s 129 5.140000 6 C s
184 -2.953872 8 H s 214 -2.961083 11 H s
183 -2.336841 8 H s 213 -2.343976 11 H s
166 -2.167558 7 Cl s 22 -2.146814 1 Cl s
76 -2.129671 3 C s 128 -1.874330 6 C pz
Vector 129 Occ=0.000000D+00 E= 1.315646D+00
MO Center= -4.9D-01, 6.8D-01, 4.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.809114 3 C s 129 -14.200484 6 C s
51 -13.150220 2 C s 72 3.631026 3 C s
76 -3.408252 3 C s 121 -2.804317 6 C s
43 -2.551052 2 C s 93 2.437520 3 C dyy
130 2.230818 6 C px 95 2.219636 3 C dzz
Vector 130 Occ=0.000000D+00 E= 1.316598D+00
MO Center= -3.5D-01, 4.8D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.503527 2 C s 129 -13.516233 6 C s
47 -9.574820 2 C s 125 9.578373 6 C s
52 4.056501 2 C px 43 3.568191 2 C s
49 -3.560988 2 C py 144 -3.469659 6 C dzz
22 -3.449374 1 Cl s 130 3.407677 6 C px
Vector 131 Occ=0.000000D+00 E= 1.354611D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.126359 2 C s 129 -8.057703 6 C s
47 7.538086 2 C s 125 -7.512821 6 C s
22 -3.116728 1 Cl s 166 3.120340 7 Cl s
97 2.857646 4 H s 107 -2.846773 5 H s
79 2.174661 3 C pz 194 -2.066707 9 H s
Vector 132 Occ=0.000000D+00 E= 1.375494D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.332475 3 C s 47 -12.477295 2 C s
125 -12.501279 6 C s 80 8.576037 3 C s
72 -7.907839 3 C s 95 -6.165241 3 C dzz
93 -5.958659 3 C dyy 90 -5.628053 3 C dxx
129 -3.693019 6 C s 43 3.642544 2 C s
Vector 133 Occ=0.000000D+00 E= 1.412387D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.996627 3 C s 47 2.706059 2 C s
125 2.625180 6 C s 64 -2.577938 2 C dyy
93 -2.522527 3 C dyy 92 2.312781 3 C dxz
141 2.302943 6 C dxz 94 -2.075433 3 C dyz
90 -1.917626 3 C dxx 6 -1.903677 1 Cl s
Vector 134 Occ=0.000000D+00 E= 1.415332D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.151807 2 C s 129 -14.161398 6 C s
22 -3.862543 1 Cl s 166 3.850377 7 Cl s
97 -3.355102 4 H s 107 3.356129 5 H s
47 3.138327 2 C s 125 -3.134527 6 C s
184 -2.963175 8 H s 214 2.976850 11 H s
Vector 135 Occ=0.000000D+00 E= 1.461072D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.154570 3 C s 80 -8.135471 3 C s
51 6.356266 2 C s 129 6.297856 6 C s
72 -3.195324 3 C s 95 -3.158780 3 C dzz
64 2.775550 2 C dyy 43 2.703670 2 C s
91 2.710270 3 C dxy 121 2.697548 6 C s
Vector 136 Occ=0.000000D+00 E= 1.481839D+00
MO Center= -8.7D-02, 1.2D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.890170 2 C s 125 -7.824498 6 C s
61 -4.176871 2 C dxx 193 3.426739 9 H s
203 -3.417881 10 H s 6 3.324527 1 Cl s
150 -3.336084 7 Cl s 43 -3.318267 2 C s
121 3.299161 6 C s 142 2.934065 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.508592D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.087947 3 C s 80 -9.226384 3 C s
72 -6.354607 3 C s 125 -5.881014 6 C s
47 -5.832654 2 C s 93 -3.980003 3 C dyy
95 -3.768818 3 C dzz 78 -3.688748 3 C py
97 3.570127 4 H s 107 3.579321 5 H s
Vector 138 Occ=0.000000D+00 E= 1.626003D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.142210 1 Cl s 150 12.140756 7 Cl s
22 -7.650956 1 Cl s 166 -7.654752 7 Cl s
51 4.319259 2 C s 129 4.327605 6 C s
80 4.155509 3 C s 37 -3.802591 1 Cl dzz
179 -3.765954 7 Cl dyy 181 -3.741163 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.661048D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.700673 1 Cl s 150 -11.702175 7 Cl s
22 -5.291292 1 Cl s 166 5.294427 7 Cl s
47 -5.230746 2 C s 125 5.243837 6 C s
51 4.821355 2 C s 129 -4.808555 6 C s
37 -3.563389 1 Cl dzz 179 3.532880 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.127808D+00
MO Center= 2.0D-01, -2.8D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.534201 1 Cl py 14 -1.357491 1 Cl py
125 -1.320312 6 C s 47 1.313653 2 C s
185 1.172039 8 H s 215 -1.173873 11 H s
160 1.134745 7 Cl px 162 -1.037304 7 Cl pz
20 -0.988903 1 Cl py 157 -0.992240 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.131594D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.439736 1 Cl py 76 -1.395993 3 C s
14 -1.270149 1 Cl py 162 1.253699 7 Cl pz
159 -1.096313 7 Cl pz 20 -0.850944 1 Cl py
80 -0.818310 3 C s 91 -0.819055 3 C dxy
160 -0.792299 7 Cl px 165 -0.777795 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.161493D+00
MO Center= 2.1D-01, -2.9D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.062970 3 C s 166 -2.785764 7 Cl s
22 -2.763080 1 Cl s 76 -1.490034 3 C s
54 -1.294242 2 C pz 160 -1.110951 7 Cl px
16 1.068542 1 Cl px 82 -1.052994 3 C py
131 -0.988202 6 C py 157 0.961147 7 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167503D+00
MO Center= 2.3D-01, -3.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.773798 2 C s 129 -2.778472 6 C s
16 -1.520870 1 Cl px 13 1.314953 1 Cl px
161 -1.188638 7 Cl py 185 -1.166308 8 H s
22 -1.158902 1 Cl s 215 1.163289 11 H s
166 1.135245 7 Cl s 158 1.026782 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.195079D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.896278 3 C s 129 -1.953670 6 C s
51 -1.937693 2 C s 125 -1.009252 6 C s
22 -0.986566 1 Cl s 47 -0.989006 2 C s
166 -0.987417 7 Cl s 16 0.925515 1 Cl px
172 0.831410 7 Cl dxz 195 0.825164 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213127D+00
MO Center= 1.7D-01, -2.2D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.438105 2 C s 129 -2.409770 6 C s
83 -1.315818 3 C pz 82 1.223430 3 C py
125 1.064552 6 C s 47 -1.048055 2 C s
99 -0.927902 4 H s 109 0.930080 5 H s
98 -0.879761 4 H s 108 0.883011 5 H s
Vector 146 Occ=0.000000D+00 E= 2.239236D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.774769 3 C s 76 3.677694 3 C s
47 -2.453677 2 C s 125 -2.443710 6 C s
72 -1.450643 3 C s 18 -1.349618 1 Cl pz
161 -1.271005 7 Cl py 93 -1.030396 3 C dyy
15 0.986928 1 Cl pz 90 -0.979954 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.244392D+00
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.640677 6 C s 47 2.604953 2 C s
6 -1.065318 1 Cl s 150 1.063853 7 Cl s
121 0.967394 6 C s 43 -0.962213 2 C s
171 0.892868 7 Cl dxy 27 -0.861566 1 Cl dxy
172 0.836823 7 Cl dxz 61 -0.797844 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.259212D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.983608 3 C s 76 6.942620 3 C s
51 -3.769000 2 C s 129 -3.780926 6 C s
47 -3.502508 2 C s 125 -3.471945 6 C s
72 -1.862556 3 C s 27 1.252354 1 Cl dxy
126 1.237945 6 C px 93 -1.005929 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.296637D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.580588 2 C s 129 -2.570460 6 C s
22 -1.591350 1 Cl s 166 1.587565 7 Cl s
18 1.367211 1 Cl pz 131 1.239256 6 C py
15 -0.997533 1 Cl pz 52 0.960390 2 C px
174 0.868682 7 Cl dyz 161 -0.822635 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323637D+00
MO Center= 1.1D-01, -1.5D-01, -9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.395818 2 C s 129 -2.405248 6 C s
83 -1.165610 3 C pz 47 -1.140145 2 C s
125 1.142750 6 C s 82 1.105633 3 C py
99 -0.925595 4 H s 109 0.927288 5 H s
183 0.887635 8 H s 213 -0.891085 11 H s
Vector 151 Occ=0.000000D+00 E= 2.359408D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.991844 6 C s 51 2.945571 2 C s
52 1.918556 2 C px 132 1.410685 6 C pz
131 1.174553 6 C py 185 -1.075514 8 H s
215 1.078026 11 H s 184 -1.030181 8 H s
214 1.034522 11 H s 28 0.955209 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.370598D+00
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.280839 3 C s 80 4.608589 3 C s
51 -3.545265 2 C s 129 -3.519667 6 C s
72 -2.280521 3 C s 47 -1.774043 2 C s
125 -1.762874 6 C s 78 -1.622834 3 C py
95 -1.413955 3 C dzz 93 -1.282578 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.416190D+00
MO Center= 6.9D-02, -9.1D-02, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.969529 3 C s 76 -2.954427 3 C s
51 -2.819166 2 C s 129 -2.801037 6 C s
125 1.979666 6 C s 47 1.960812 2 C s
6 -1.177562 1 Cl s 150 -1.176979 7 Cl s
34 -1.094645 1 Cl dxz 28 1.077356 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529437D+00
MO Center= 4.0D-02, -6.8D-02, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.358104 1 Cl s 150 -4.311352 7 Cl s
47 -3.137499 2 C s 125 3.105986 6 C s
51 -2.971810 2 C s 129 2.923155 6 C s
50 1.795041 2 C pz 127 -1.430993 6 C py
185 1.346756 8 H s 215 -1.342713 11 H s
Vector 155 Occ=0.000000D+00 E= 2.546045D+00
MO Center= 1.4D-01, -1.8D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.699985 7 Cl s 6 4.650795 1 Cl s
76 -3.024819 3 C s 129 -2.909183 6 C s
51 -2.877374 2 C s 50 1.723603 2 C pz
22 1.550585 1 Cl s 166 1.552937 7 Cl s
127 1.355525 6 C py 35 -1.272706 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.601616D+00
MO Center= -1.8D-01, 2.4D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.167077 2 C s 125 -4.093553 6 C s
150 2.481640 7 Cl s 6 -2.430350 1 Cl s
213 2.350854 11 H s 183 -2.275213 8 H s
78 1.491728 3 C py 193 -1.455849 9 H s
79 -1.372437 3 C pz 107 1.226484 5 H s
Vector 157 Occ=0.000000D+00 E= 2.607134D+00
MO Center= -2.2D-01, 2.9D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.736231 3 C s 203 3.132857 10 H s
193 3.012656 9 H s 80 -2.169261 3 C s
48 1.445383 2 C px 72 -1.207043 3 C s
125 -1.095166 6 C s 199 1.100305 9 H px
127 -1.077611 6 C py 52 -1.070525 2 C px
Vector 158 Occ=0.000000D+00 E= 2.660233D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.224210 3 C s 51 -5.868444 2 C s
129 -5.870622 6 C s 76 -4.768124 3 C s
47 3.079189 2 C s 125 3.081840 6 C s
97 2.981889 4 H s 107 2.984505 5 H s
183 -2.623256 8 H s 213 -2.626898 11 H s
Vector 159 Occ=0.000000D+00 E= 2.714383D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.290443 2 C s 129 -6.267720 6 C s
193 2.734151 9 H s 203 -2.716551 10 H s
125 -2.653077 6 C s 47 2.616128 2 C s
107 2.398656 5 H s 97 -2.386676 4 H s
48 2.371651 2 C px 43 -1.904188 2 C s
Vector 160 Occ=0.000000D+00 E= 2.769431D+00
MO Center= -4.6D-01, 6.6D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.385604 6 C s 51 2.250312 2 C s
47 -2.013002 2 C s 125 -1.903781 6 C s
183 1.852522 8 H s 213 1.800931 11 H s
97 1.537255 4 H s 80 1.482393 3 C s
107 1.485106 5 H s 203 1.395191 10 H s
Vector 161 Occ=0.000000D+00 E= 2.776501D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.893694 2 C s 6 1.787224 1 Cl s
129 1.793411 6 C s 150 -1.782255 7 Cl s
125 1.749231 6 C s 47 -1.644262 2 C s
79 1.590582 3 C pz 107 -1.304178 5 H s
97 1.236010 4 H s 213 -1.048789 11 H s
Vector 162 Occ=0.000000D+00 E= 2.805467D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.535347 2 C s 129 -3.533892 6 C s
48 3.211826 2 C px 193 3.082782 9 H s
203 -3.082482 10 H s 47 2.985693 2 C s
125 -2.985997 6 C s 127 2.570881 6 C py
97 2.412870 4 H s 107 -2.396522 5 H s
Vector 163 Occ=0.000000D+00 E= 2.900286D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.405842 3 C s 193 -2.011621 9 H s
203 -2.015137 10 H s 47 1.926825 2 C s
125 1.931452 6 C s 51 -1.563576 2 C s
129 -1.560845 6 C s 213 -0.681942 11 H s
98 -0.678007 4 H s 108 -0.676872 5 H s
Vector 164 Occ=0.000000D+00 E= 3.070657D+00
MO Center= -2.3D-01, 4.8D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.221789 11 H s 183 2.112503 8 H s
76 -1.528675 3 C s 128 1.287621 6 C pz
129 1.108817 6 C s 141 1.105272 6 C dxz
51 1.019787 2 C s 49 0.858690 2 C py
166 -0.849913 7 Cl s 22 -0.841143 1 Cl s
Vector 165 Occ=0.000000D+00 E= 3.072137D+00
MO Center= -4.6D-01, 4.7D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.120582 4 H s 107 -2.072983 5 H s
79 2.037526 3 C pz 193 -2.023077 9 H s
203 1.987165 10 H s 48 -1.464348 2 C px
128 -1.366803 6 C pz 52 1.274971 2 C px
47 -1.264912 2 C s 125 1.255236 6 C s
Vector 166 Occ=0.000000D+00 E= 3.135503D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.880356 3 C s 47 -3.450982 2 C s
125 -3.441381 6 C s 80 3.239581 3 C s
51 -2.010542 2 C s 129 -1.985657 6 C s
78 -1.470415 3 C py 97 1.471202 4 H s
107 1.460972 5 H s 126 1.280019 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149371D+00
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.705461 2 C pz 47 1.479414 2 C s
125 -1.481550 6 C s 77 1.423935 3 C px
126 1.309481 6 C px 78 1.009588 3 C py
82 -1.014530 3 C py 81 -0.971578 3 C px
18 0.957842 1 Cl pz 46 0.920792 2 C pz
Vector 168 Occ=0.000000D+00 E= 3.182209D+00
MO Center= -3.3D-01, 4.3D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.817019 6 C py 18 -1.365157 1 Cl pz
48 1.338759 2 C px 77 -1.281077 3 C px
6 -1.251682 1 Cl s 79 -1.235860 3 C pz
150 1.235057 7 Cl s 97 -1.225439 4 H s
107 1.218825 5 H s 213 1.224234 11 H s
Vector 169 Occ=0.000000D+00 E= 3.194869D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.128628 3 C s 51 -1.968745 2 C s
129 -1.963671 6 C s 50 -1.745854 2 C pz
46 -1.523858 2 C pz 18 -1.386536 1 Cl pz
80 1.388618 3 C s 121 -1.223310 6 C s
43 -1.203284 2 C s 127 -1.190055 6 C py
Vector 170 Occ=0.000000D+00 E= 3.263012D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.099677 2 C s 125 -4.086725 6 C s
43 -2.557053 2 C s 121 2.547778 6 C s
193 2.493958 9 H s 203 -2.501159 10 H s
183 2.156715 8 H s 61 -2.140792 2 C dxx
213 -2.143373 11 H s 126 1.962809 6 C px
Vector 171 Occ=0.000000D+00 E= 3.281158D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.907571 3 C s 80 -2.602208 3 C s
129 2.528036 6 C s 51 2.496680 2 C s
125 -2.448554 6 C s 47 -2.404641 2 C s
78 -1.496528 3 C py 193 1.317423 9 H s
203 1.296592 10 H s 62 -1.280325 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.310582D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.466938 3 C s 51 -2.911903 2 C s
129 -2.780938 6 C s 126 -1.343636 6 C px
94 -1.085087 3 C dyz 76 -1.047368 3 C s
72 -1.026299 3 C s 48 0.996583 2 C px
62 0.996822 2 C dxy 90 -0.883753 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.314025D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.070642 6 C s 51 1.897667 2 C s
47 -1.569948 2 C s 125 1.570032 6 C s
137 -0.976747 6 C dyz 65 -0.958458 2 C dyz
140 -0.855646 6 C dxy 43 0.809033 2 C s
121 -0.791988 6 C s 143 0.790215 6 C dyz
Vector 174 Occ=0.000000D+00 E= 3.345668D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.936126 2 C s 129 -3.927955 6 C s
79 -2.229875 3 C pz 49 -1.601651 2 C py
62 -1.488271 2 C dxy 183 -1.356503 8 H s
213 1.345581 11 H s 81 1.239048 3 C px
203 1.238329 10 H s 126 -1.229329 6 C px
Vector 175 Occ=0.000000D+00 E= 3.388918D+00
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.932970 2 C s 129 -3.923427 6 C s
77 -3.433807 3 C px 125 2.671076 6 C s
47 -2.627985 2 C s 81 1.960455 3 C px
79 -1.821431 3 C pz 193 1.671932 9 H s
203 -1.636315 10 H s 49 -1.532363 2 C py
Vector 176 Occ=0.000000D+00 E= 3.398504D+00
MO Center= -5.1D-01, 6.5D-01, 4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -2.620985 8 H s 51 2.504571 2 C s
213 2.512488 11 H s 129 -2.461374 6 C s
48 1.901373 2 C px 97 -1.848554 4 H s
47 1.832984 2 C s 78 1.809958 3 C py
125 -1.796697 6 C s 128 1.781768 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.399091D+00
MO Center= -3.6D-01, 5.5D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.696753 3 C s 213 2.369157 11 H s
183 2.239313 8 H s 72 -1.694375 3 C s
107 1.688450 5 H s 128 1.645904 6 C pz
97 1.592012 4 H s 124 1.449961 6 C pz
95 -1.425079 3 C dzz 129 -1.339284 6 C s
Vector 178 Occ=0.000000D+00 E= 3.415291D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.255930 3 C s 92 1.897963 3 C dxz
126 1.802556 6 C px 47 -1.576213 2 C s
125 -1.532128 6 C s 49 -1.451219 2 C py
65 -1.422688 2 C dyz 94 1.266320 3 C dyz
143 -1.165229 6 C dyz 50 -1.139714 2 C pz
Vector 179 Occ=0.000000D+00 E= 3.488815D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.428400 3 C s 47 -2.120037 2 C s
125 -2.121349 6 C s 72 2.084189 3 C s
97 -2.018526 4 H s 107 -2.000811 5 H s
91 1.734510 3 C dxy 126 1.714659 6 C px
92 -1.588662 3 C dxz 93 1.532013 3 C dyy
Vector 180 Occ=0.000000D+00 E= 3.495951D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.363112 3 C dxy 97 1.567490 4 H s
107 1.545457 5 H s 92 1.506455 3 C dxz
63 1.328127 2 C dxz 72 -1.315326 3 C s
80 1.152930 3 C s 85 -1.147429 3 C dxy
141 1.000574 6 C dxz 93 -0.993600 3 C dyy
Vector 181 Occ=0.000000D+00 E= 3.562147D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -3.736095 5 H s 97 3.714778 4 H s
75 2.623174 3 C pz 51 2.293611 2 C s
129 -2.282703 6 C s 92 -2.253595 3 C dxz
93 -2.003001 3 C dyy 95 1.860732 3 C dzz
74 -1.819193 3 C py 47 -1.803678 2 C s
Vector 182 Occ=0.000000D+00 E= 3.574150D+00
MO Center= -2.2D-01, 3.2D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.845497 2 C s 129 -3.817626 6 C s
47 -2.472498 2 C s 125 2.408061 6 C s
203 -1.982082 10 H s 193 1.850311 9 H s
140 1.612574 6 C dxy 141 1.574248 6 C dxz
63 -1.391693 2 C dxz 143 1.369145 6 C dyz
Vector 183 Occ=0.000000D+00 E= 3.588241D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.931296 9 H s 203 2.832628 10 H s
95 -2.374569 3 C dzz 61 -2.202408 2 C dxx
94 2.181885 3 C dyz 72 -2.007340 3 C s
76 1.922639 3 C s 48 1.775847 2 C px
143 -1.726310 6 C dyz 213 -1.718333 11 H s
Vector 184 Occ=0.000000D+00 E= 3.683612D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.398376 3 C s 51 -4.716080 2 C s
129 -4.704021 6 C s 98 -1.120253 4 H s
108 -1.120444 5 H s 122 -1.121306 6 C px
91 -1.022608 3 C dxy 130 1.000898 6 C px
74 0.938996 3 C py 45 0.893203 2 C py
Vector 185 Occ=0.000000D+00 E= 3.733956D+00
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.183924 2 C s 129 -2.192606 6 C s
47 1.413116 2 C s 125 -1.419946 6 C s
48 1.376606 2 C px 52 1.281533 2 C px
128 1.233704 6 C pz 6 -1.092089 1 Cl s
150 1.089004 7 Cl s 79 -1.064484 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.777319D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.358979 3 C s 129 -2.025411 6 C s
51 -2.007312 2 C s 76 1.603293 3 C s
125 -0.915721 6 C s 47 -0.909185 2 C s
166 0.609814 7 Cl s 22 0.605864 1 Cl s
57 -0.583729 2 C dxz 63 0.576209 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.785521D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.943810 2 C s 125 -0.933859 6 C s
141 -0.718885 6 C dxz 62 0.679184 2 C dxy
79 -0.633719 3 C pz 140 -0.549605 6 C dxy
6 -0.512447 1 Cl s 150 0.514221 7 Cl s
124 -0.507243 6 C pz 64 -0.502880 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829811D+00
MO Center= -6.4D-01, 8.9D-01, 5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.060404 3 C s 129 -2.338769 6 C s
51 -2.326678 2 C s 76 -1.637770 3 C s
78 1.111502 3 C py 97 -1.085111 4 H s
107 -1.085569 5 H s 72 1.032687 3 C s
108 -0.922294 5 H s 98 -0.909665 4 H s
Vector 189 Occ=0.000000D+00 E= 3.845028D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.385254 3 C pz 193 -1.158346 9 H s
203 1.155893 10 H s 98 1.091036 4 H s
78 -1.075784 3 C py 108 -1.075412 5 H s
79 1.069441 3 C pz 61 0.937545 2 C dxx
43 0.879771 2 C s 121 -0.882170 6 C s
Vector 190 Occ=0.000000D+00 E= 3.877167D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.708210 3 C s 129 -2.265375 6 C s
51 -2.236461 2 C s 72 0.809863 3 C s
97 -0.809217 4 H s 107 -0.802265 5 H s
82 -0.703789 3 C py 6 -0.616398 1 Cl s
150 -0.619358 7 Cl s 214 0.605262 11 H s
Vector 191 Occ=0.000000D+00 E= 3.925495D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.779822 2 C s 129 -2.750429 6 C s
79 -1.495564 3 C pz 47 -1.110992 2 C s
6 1.100038 1 Cl s 125 1.091789 6 C s
150 -1.096771 7 Cl s 49 -1.077969 2 C py
127 -0.938047 6 C py 126 -0.868331 6 C px
Vector 192 Occ=0.000000D+00 E= 3.948487D+00
MO Center= -3.3D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.603460 2 C s 129 -2.571008 6 C s
50 -1.135710 2 C pz 127 0.936597 6 C py
81 0.868254 3 C px 82 0.854721 3 C py
77 -0.795013 3 C px 130 0.675364 6 C px
191 0.656587 8 H pz 98 -0.652163 4 H s
Vector 193 Occ=0.000000D+00 E= 3.954191D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.249107 3 C s 50 -1.431833 2 C pz
72 -1.238992 3 C s 127 -1.010986 6 C py
125 -0.978012 6 C s 47 -0.960466 2 C s
6 -0.922249 1 Cl s 150 -0.912811 7 Cl s
166 -0.909239 7 Cl s 22 -0.898937 1 Cl s
Vector 194 Occ=0.000000D+00 E= 4.038605D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.553746 6 C s 51 3.534072 2 C s
193 -1.275165 9 H s 203 1.272840 10 H s
22 -1.231187 1 Cl s 166 1.231387 7 Cl s
77 -1.105751 3 C px 122 -1.098800 6 C px
125 -1.033059 6 C s 47 0.987049 2 C s
Vector 195 Occ=0.000000D+00 E= 4.048701D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.291371 3 C s 47 -2.809501 2 C s
125 -2.775562 6 C s 80 2.286509 3 C s
78 -1.283330 3 C py 72 -1.212085 3 C s
126 1.164036 6 C px 48 -1.146760 2 C px
51 -0.983057 2 C s 77 0.948871 3 C px
Vector 196 Occ=0.000000D+00 E= 4.088718D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.186382 2 C s 129 -4.184485 6 C s
22 -1.980204 1 Cl s 166 1.978044 7 Cl s
47 1.602217 2 C s 125 -1.607695 6 C s
150 -1.138818 7 Cl s 6 1.131583 1 Cl s
73 -1.090957 3 C px 184 -1.015290 8 H s
Vector 197 Occ=0.000000D+00 E= 4.137594D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.050630 3 C s 76 2.932416 3 C s
72 -1.443692 3 C s 78 -1.417310 3 C py
95 -1.144974 3 C dzz 77 1.035749 3 C px
79 -0.920638 3 C pz 61 -0.909794 2 C dxx
126 -0.845525 6 C px 193 0.832076 9 H s
Vector 198 Occ=0.000000D+00 E= 4.323107D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.731968 1 Cl s 150 5.739982 7 Cl s
51 4.082858 2 C s 129 4.083630 6 C s
22 -3.931455 1 Cl s 166 -3.934109 7 Cl s
5 2.783787 1 Cl s 149 2.787291 7 Cl s
37 -2.199895 1 Cl dzz 179 -2.156967 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400253D+00
MO Center= 2.0D-01, -2.9D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.701070 1 Cl s 150 -8.538754 7 Cl s
5 4.746084 1 Cl s 149 -4.659494 7 Cl s
32 -3.265629 1 Cl dxx 35 -3.249094 1 Cl dyy
176 3.202059 7 Cl dxx 37 -3.178856 1 Cl dzz
181 3.166216 7 Cl dzz 179 3.145477 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.405415D+00
MO Center= 1.8D-02, 1.9D-03, 3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.798800 7 Cl s 6 6.596881 1 Cl s
149 3.611877 7 Cl s 5 3.501333 1 Cl s
176 -2.544339 7 Cl dxx 181 -2.499660 7 Cl dzz
32 -2.485610 1 Cl dxx 35 -2.482357 1 Cl dyy
179 -2.476316 7 Cl dyy 37 -2.328269 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.638846D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.527860 6 C s 51 5.499727 2 C s
22 -1.957078 1 Cl s 166 1.957252 7 Cl s
73 1.391264 3 C px 122 1.130222 6 C px
184 -1.026323 8 H s 214 1.027962 11 H s
45 0.975156 2 C py 77 0.965228 3 C px
Vector 202 Occ=0.000000D+00 E= 4.736219D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.723509 3 C s 51 -3.708429 2 C s
129 -3.675320 6 C s 76 -1.896005 3 C s
72 1.472910 3 C s 47 1.400975 2 C s
125 1.405917 6 C s 90 1.174345 3 C dxx
93 1.012450 3 C dyy 95 0.949848 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.860357D+00
MO Center= 2.1D-01, 8.1D-01, 4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.509259 3 C s 51 -1.500669 2 C s
76 -1.154961 3 C s 72 1.080611 3 C s
203 -0.963886 10 H s 95 0.918676 3 C dzz
124 0.895451 6 C pz 44 -0.881140 2 C px
193 -0.856804 9 H s 166 -0.827995 7 Cl s
Vector 204 Occ=0.000000D+00 E= 4.861269D+00
MO Center= -7.9D-01, -1.9D-02, 6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.015784 6 C s 51 -1.508386 2 C s
52 -1.459647 2 C px 184 0.990360 8 H s
44 0.898035 2 C px 183 -0.899949 8 H s
80 -0.839618 3 C s 196 0.821822 9 H px
194 -0.793049 9 H s 131 -0.787161 6 C py
Vector 205 Occ=0.000000D+00 E= 4.929379D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.311197 2 C s 129 -2.313253 6 C s
75 1.236788 3 C pz 82 1.192684 3 C py
97 1.099695 4 H s 107 -1.099601 5 H s
83 -1.078939 3 C pz 98 -1.025273 4 H s
108 1.025427 5 H s 74 -0.874809 3 C py
Vector 206 Occ=0.000000D+00 E= 8.591251D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.371791 2 C s 125 -6.357959 6 C s
43 4.221431 2 C s 121 -4.198712 6 C s
55 -2.265212 2 C dxx 58 -2.272117 2 C dyy
60 -2.275955 2 C dzz 136 2.265263 6 C dyy
138 2.265769 6 C dzz 133 2.251422 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.602368D+00
MO Center= -3.4D-01, 4.7D-01, 3.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.267670 6 C s 47 4.221694 2 C s
121 4.112402 6 C s 43 4.081705 2 C s
76 3.395505 3 C s 72 3.204668 3 C s
133 -2.044538 6 C dxx 136 -2.019546 6 C dyy
55 -2.006520 2 C dxx 58 -2.015483 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.674708D+00
MO Center= -6.0D-01, 8.1D-01, 5.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.758543 3 C s 72 5.113565 3 C s
47 -4.054538 2 C s 125 -4.024606 6 C s
87 -2.812530 3 C dyy 89 -2.818694 3 C dzz
84 -2.781968 3 C dxx 95 -2.662526 3 C dzz
93 -2.602229 3 C dyy 90 -2.528106 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416340D+01
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.772606 1 Cl s 150 3.783164 7 Cl s
5 3.400923 1 Cl s 149 3.410468 7 Cl s
3 -2.219589 1 Cl s 147 -2.225763 7 Cl s
26 -1.851440 1 Cl dxx 29 -1.850120 1 Cl dyy
31 -1.858049 1 Cl dzz 170 -1.858023 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417622D+01
MO Center= 2.4D-01, -3.3D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.789784 1 Cl s 150 -3.779030 7 Cl s
5 3.463222 1 Cl s 149 -3.453755 7 Cl s
3 -2.225889 1 Cl s 147 2.219714 7 Cl s
26 -1.867614 1 Cl dxx 29 -1.869450 1 Cl dyy
31 -1.872740 1 Cl dzz 170 1.863458 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582338D+01
MO Center= 2.5D-01, -3.3D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.123055 1 Cl py 8 2.106201 1 Cl py
156 2.093098 7 Cl pz 153 2.076571 7 Cl pz
14 -1.513227 1 Cl py 159 -1.492884 7 Cl pz
10 -1.181725 1 Cl px 7 -1.172386 1 Cl px
154 -0.976491 7 Cl px 151 -0.968663 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.586027D+01
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.377169 1 Cl py 8 2.358980 1 Cl py
156 -1.844108 7 Cl pz 153 -1.830062 7 Cl pz
14 -1.697593 1 Cl py 154 1.511241 7 Cl px
151 1.499620 7 Cl px 159 1.317310 7 Cl pz
157 -1.078843 7 Cl px 17 0.931313 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598444D+01
MO Center= 2.5D-01, -3.3D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.364902 1 Cl px 7 2.349560 1 Cl px
13 -1.706126 1 Cl px 154 1.632579 7 Cl px
151 1.621859 7 Cl px 155 1.619062 7 Cl py
152 1.608672 7 Cl py 157 -1.176844 7 Cl px
158 -1.169232 7 Cl py 129 1.108257 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601154D+01
MO Center= 2.3D-01, -3.3D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.031869 3 C s 10 2.101398 1 Cl px
7 2.088199 1 Cl px 154 -2.054484 7 Cl px
151 -2.041448 7 Cl px 13 -1.518013 1 Cl px
157 1.482592 7 Cl px 155 -1.248697 7 Cl py
152 -1.240942 7 Cl py 11 1.206132 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.694736D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.476767 1 Cl pz 12 2.470315 1 Cl pz
152 1.998471 7 Cl py 155 1.993169 7 Cl py
15 -1.934573 1 Cl pz 158 -1.562384 7 Cl py
18 1.446250 1 Cl pz 153 -1.223794 7 Cl pz
156 -1.220509 7 Cl pz 76 -1.200424 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725842D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537317 1 Cl pz 12 2.524681 1 Cl pz
47 -2.181233 2 C s 125 2.180028 6 C s
15 -2.010112 1 Cl pz 152 -1.841324 7 Cl py
155 -1.831856 7 Cl py 18 1.546813 1 Cl pz
158 1.462557 7 Cl py 153 1.396864 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477934D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.877606 3 C s 47 3.979767 2 C s
125 3.991309 6 C s 72 3.779984 3 C s
43 3.331980 2 C s 121 3.335734 6 C s
68 -2.864827 3 C s 39 -2.454568 2 C s
117 -2.459029 6 C s 80 -1.915474 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495046D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.503552 2 C s 125 -7.503810 6 C s
43 3.531608 2 C s 121 -3.528173 6 C s
39 -3.191111 2 C s 117 3.189943 6 C s
61 -2.456858 2 C dxx 142 2.405170 6 C dyy
66 -2.272147 2 C dzz 144 2.237901 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.547804D+01
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.672714 3 C s 47 -5.838928 2 C s
125 -5.827904 6 C s 72 3.610344 3 C s
68 -3.523137 3 C s 95 -2.710502 3 C dzz
93 -2.637158 3 C dyy 90 -2.571198 3 C dxx
80 2.519548 3 C s 87 -2.158834 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211398D+02
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.397715 1 Cl s 146 1.400991 7 Cl s
3 -1.247086 1 Cl s 147 -1.250009 7 Cl s
1 -1.098455 1 Cl s 145 -1.101029 7 Cl s
6 0.849596 1 Cl s 150 0.851585 7 Cl s
5 0.760808 1 Cl s 149 0.762608 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211506D+02
MO Center= 2.4D-01, -3.3D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.401076 1 Cl s 146 -1.397800 7 Cl s
3 -1.250423 1 Cl s 147 1.247499 7 Cl s
1 -1.101047 1 Cl s 145 1.098472 7 Cl s
6 0.850590 1 Cl s 150 -0.848541 7 Cl s
5 0.774428 1 Cl s 149 -0.772646 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 0.986 0.986 0.957 0.953 0.957
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.954 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.984 0.990 0.975 0.983 0.989 0.976 0.879 0.871 0.993 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.999 1.000 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 48 47 49 50
overlap 0.999 0.999 0.999 0.999 0.983 0.709 0.976 0.704 0.994 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.995 0.994 0.997 0.995 0.995 0.998 0.999 0.996 0.989 0.989
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.988 0.988 0.998 1.000 0.992 0.991 0.991 0.955 0.979 0.913
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 70 73 74 75 76 77 78 79 81
overlap 0.856 0.805 0.987 0.991 0.987 0.992 0.980 0.989 0.991 0.980
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.995 0.998 0.982 0.996 0.994 0.998 0.995 0.999 0.999 0.996
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.997 0.999 0.999 0.999 0.999 0.999 0.997 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 130 129
overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 141
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.983
alpha 141 142 143 144 145 146 147 148 149 150
beta 140 142 143 144 145 147 146 148 149 150
overlap 0.979 0.983 0.977 0.995 0.996 0.998 0.979 0.980 0.997 1.000
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.994 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 0.999
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 177 176 178 179 180
overlap 1.000 0.998 0.997 1.000 0.994 0.999 0.994 0.999 0.999 0.999
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 1.000 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 204 203 205 206 207 208 209 210
overlap 1.000 1.000 0.833 0.833 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.00039209 y = 0.00235504 z = 0.00174990
moments of inertia (a.u.)
------------------
950.864224085871 84.624906041986 -480.109780529802
84.624906041986 1288.654251519691 49.502872031231
-480.109780529802 49.502872031231 637.610674892566
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.382204 1.206057 1.458865 -3.047126
1 0 1 0 0.526438 -1.702011 -2.042641 4.271089
1 0 0 1 0.342058 -1.101188 -1.317875 2.761121
2 2 0 0 -24.074147 -145.327867 -139.365969 260.619689
2 1 1 0 0.442624 19.388366 18.450637 -37.396378
2 1 0 1 2.635249 -117.670542 -112.309919 232.615710
2 0 2 0 -27.044466 -59.911978 -57.549546 90.417058
2 0 1 1 0.547058 9.397158 8.556658 -17.406758
2 0 0 2 -24.882510 -216.001415 -206.113601 397.232506
Line search:
step= 1.00 grad=-2.5D-04 hess= 6.3D-05 energy= -1037.576252 mode=downhill
new step= 1.99 predicted energy= -1037.576314
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.87941099 -0.00682341 -1.93243797
2 C 6.0000 -1.29495762 -0.15996066 -0.22026499
3 C 6.0000 -0.69103334 0.94628148 0.60951546
4 H 1.0000 -0.95110628 1.91920848 0.18847518
5 H 1.0000 -1.09955583 0.89021907 1.62016348
6 C 6.0000 0.81245105 0.82062072 0.64607999
7 Cl 17.0000 1.33779438 -0.61774241 1.53055321
8 H 1.0000 -0.87788278 -1.14211905 0.07863463
9 H 1.0000 -2.38150661 -0.26603794 -0.17661705
10 H 1.0000 1.36298508 1.66211298 1.07359332
11 H 1.0000 1.21423829 0.67829849 -0.37703871
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 278.3717969271
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.7445864587 5.2264384828 3.3772289057
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 968.9
Time prior to 1st pass: 968.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5759684719 -1.32D+03 2.20D-04 3.97D-04 979.9
2.29D-04 3.74D-04
d= 0,ls=0.0,diis 2 -1037.5763037772 -3.35D-04 3.38D-05 7.91D-06 990.2
3.55D-05 7.57D-06
d= 0,ls=0.0,diis 3 -1037.5763019788 1.80D-06 2.09D-05 1.34D-05 1001.8
4.51D-05 1.42D-05
d= 0,ls=0.0,diis 4 -1037.5763044165 -2.44D-06 1.19D-05 8.72D-06 1012.9
2.70D-05 9.75D-06
d= 0,ls=0.0,diis 5 -1037.5763109362 -6.52D-06 4.17D-06 8.02D-07 1023.4
6.14D-06 8.62D-07
d= 0,ls=0.0,diis 6 -1037.5763115161 -5.80D-07 1.15D-06 6.03D-08 1034.4
2.39D-06 5.65D-08
Total DFT energy = -1037.576311516051
One electron energy = -1969.248526932568
Coulomb energy = 727.518011666939
Exchange-Corr. energy = -74.217593177552
Nuclear repulsion energy = 278.371796927131
Numeric. integr. density = 56.999961441192
Total iterative time = 65.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019742D+02
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019741D+02
MO Center= -8.8D-01, -6.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050264D+01
MO Center= 8.1D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565125 6 C s 117 0.455315 6 C s
125 0.058469 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050248D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565125 2 C s 39 0.455314 2 C s
47 0.058427 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044557D+01
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455100 3 C s
76 0.064758 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781269D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609565 7 Cl s 147 0.503602 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.781174D+00
MO Center= -8.8D-01, -7.0D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609565 1 Cl s 3 0.503601 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515981D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.934595 7 Cl pz 152 0.798548 7 Cl py
156 0.250903 7 Cl pz 155 0.214386 7 Cl py
151 -0.072439 7 Cl px 159 0.040389 7 Cl pz
158 0.034637 7 Cl py
Vector 9 Occ=1.000000D+00 E=-7.515885D+00
MO Center= -8.8D-01, -6.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.023304 1 Cl px 8 -0.683861 1 Cl py
10 0.274722 1 Cl px 11 -0.183592 1 Cl py
13 0.044307 1 Cl px 9 -0.039652 1 Cl pz
14 -0.029577 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515538D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.881727 7 Cl py 153 -0.781237 7 Cl pz
151 -0.357525 7 Cl px 155 0.236735 7 Cl py
156 -0.209749 7 Cl pz 154 -0.095992 7 Cl px
158 0.038626 7 Cl py 159 -0.034086 7 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.515441D+00
MO Center= -8.8D-01, -6.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.203805 1 Cl pz 12 0.323207 1 Cl pz
8 -0.233495 1 Cl py 7 -0.109248 1 Cl px
11 -0.062687 1 Cl py 15 0.052643 1 Cl pz
10 -0.029335 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505941D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.176380 7 Cl px 152 0.317456 7 Cl py
154 0.315751 7 Cl px 153 -0.180071 7 Cl pz
155 0.085208 7 Cl py 157 0.050356 7 Cl px
156 -0.048332 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505847D+00
MO Center= -8.8D-01, -6.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.997327 1 Cl py 7 0.676370 1 Cl px
11 0.267691 1 Cl py 9 0.254825 1 Cl pz
10 0.181544 1 Cl px 12 0.068397 1 Cl pz
14 0.042692 1 Cl py 13 0.028956 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.139065D+00
MO Center= -1.1D-02, 2.0D-02, 1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.394789 1 Cl s 149 0.395985 7 Cl s
4 -0.214440 1 Cl s 148 -0.215084 7 Cl s
43 0.192914 2 C s 121 0.193415 6 C s
72 0.143033 3 C s 6 0.117916 1 Cl s
150 0.118283 7 Cl s 3 -0.115521 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115524D+00
MO Center= 1.0D-01, -1.4D-01, -9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468857 1 Cl s 149 -0.468103 7 Cl s
4 -0.254917 1 Cl s 148 0.254504 7 Cl s
43 0.159105 2 C s 121 -0.158506 6 C s
6 0.149228 1 Cl s 150 -0.149005 7 Cl s
3 -0.137385 1 Cl s 147 0.137160 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005151D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330839 1 Cl s 149 0.330598 7 Cl s
72 -0.326848 3 C s 4 -0.178138 1 Cl s
148 -0.178003 7 Cl s 43 -0.169323 2 C s
121 -0.169633 6 C s 6 0.120461 1 Cl s
150 0.120357 7 Cl s 68 0.118433 3 C s
Vector 17 Occ=1.000000D+00 E=-9.113843D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.316355 2 C s 121 -0.316244 6 C s
5 -0.246614 1 Cl s 149 0.246562 7 Cl s
4 0.132893 1 Cl s 148 -0.132857 7 Cl s
6 -0.107867 1 Cl s 150 0.107821 7 Cl s
39 -0.104753 2 C s 117 0.104708 6 C s
Vector 18 Occ=1.000000D+00 E=-8.273636D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268570 3 C s 43 -0.207578 2 C s
121 -0.207486 6 C s 5 0.160543 1 Cl s
149 0.160507 7 Cl s 76 0.137833 3 C s
122 -0.098315 6 C px 68 -0.094837 3 C s
18 -0.093971 1 Cl pz 45 0.093718 2 C py
Vector 19 Occ=1.000000D+00 E=-7.263117D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182928 2 C px 80 -0.175644 3 C s
193 -0.147063 9 H s 203 -0.147093 10 H s
16 0.130977 1 Cl px 40 0.126115 2 C px
124 -0.116445 6 C pz 123 -0.113013 6 C py
48 0.104577 2 C px 192 -0.096976 9 H s
Vector 20 Occ=1.000000D+00 E=-7.149547D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.160426 3 C pz 124 0.142747 6 C pz
18 -0.137758 1 Cl pz 45 -0.138236 2 C py
51 0.133007 2 C s 129 -0.132695 6 C s
160 -0.122880 7 Cl px 161 0.120333 7 Cl py
183 0.119051 8 H s 213 -0.118816 11 H s
Vector 21 Occ=1.000000D+00 E=-6.753174D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.207179 1 Cl pz 162 0.197082 7 Cl pz
123 0.160497 6 C py 9 -0.130953 1 Cl pz
73 0.125291 3 C px 161 -0.125911 7 Cl py
46 -0.123593 2 C pz 153 -0.122375 7 Cl pz
127 0.118047 6 C py 6 -0.115979 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.572699D-01
MO Center= 3.7D-02, -5.1D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.250413 7 Cl py 18 0.247317 1 Cl pz
9 -0.154865 1 Cl pz 152 -0.155530 7 Cl py
124 0.139953 6 C pz 160 -0.131390 7 Cl px
46 -0.128138 2 C pz 45 0.125986 2 C py
15 0.113178 1 Cl pz 16 -0.113442 1 Cl px
Vector 23 Occ=1.000000D+00 E=-6.338574D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.213991 1 Cl px 122 0.171373 6 C px
44 0.168737 2 C px 73 -0.153867 3 C px
161 0.145290 7 Cl py 48 0.132995 2 C px
7 -0.130047 1 Cl px 160 0.130690 7 Cl px
40 0.111820 2 C px 118 0.111788 6 C px
Vector 24 Occ=1.000000D+00 E=-6.169254D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.249982 7 Cl pz 17 0.202033 1 Cl py
18 -0.169982 1 Cl pz 153 -0.152415 7 Cl pz
74 -0.144888 3 C py 8 -0.122219 1 Cl py
97 -0.120494 4 H s 107 -0.120494 5 H s
159 0.112573 7 Cl pz 165 0.110396 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.857288D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198986 7 Cl py 18 0.190847 1 Cl pz
75 0.186843 3 C pz 97 -0.175226 4 H s
107 0.175018 5 H s 51 -0.148801 2 C s
129 0.148591 6 C s 74 -0.144992 3 C py
79 0.140939 3 C pz 71 0.129443 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.598643D-01
MO Center= 1.0D-01, -1.4D-01, -9.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.328558 7 Cl pz 16 0.281517 1 Cl px
17 -0.239586 1 Cl py 153 -0.195665 7 Cl pz
165 0.187121 7 Cl pz 161 0.177721 7 Cl py
7 -0.166452 1 Cl px 19 0.164360 1 Cl px
159 0.146928 7 Cl pz 8 0.141950 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.469763D-01
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.493514 3 C s 160 0.349907 7 Cl px
16 -0.342136 1 Cl px 151 -0.208686 7 Cl px
163 0.207454 7 Cl px 7 0.203996 1 Cl px
19 -0.204902 1 Cl px 17 -0.183854 1 Cl py
161 0.175201 7 Cl py 157 0.156238 7 Cl px
Vector 28 Occ=1.000000D+00 E=-5.405423D-01
MO Center= 2.4D-02, -3.5D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.308455 1 Cl py 162 0.278652 7 Cl pz
8 -0.181554 1 Cl py 20 0.180248 1 Cl py
16 -0.168864 1 Cl px 153 -0.163463 7 Cl pz
160 -0.162777 7 Cl px 165 0.160928 7 Cl pz
161 0.138781 7 Cl py 14 0.136183 1 Cl py
Vector 29 Occ=1.000000D+00 E=-5.326409D-01
MO Center= 7.4D-02, -1.1D-01, -7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.363368 7 Cl px 17 0.320744 1 Cl py
163 0.219047 7 Cl px 151 -0.216236 7 Cl px
16 0.203718 1 Cl px 20 0.192628 1 Cl py
8 -0.190312 1 Cl py 157 0.162641 7 Cl px
14 0.142954 1 Cl py 19 0.125679 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.780373D-01
MO Center= 3.6D-03, -7.0D-04, 2.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.576293 2 C s 129 1.580516 6 C s
22 -1.100098 1 Cl s 166 -1.103974 7 Cl s
80 -1.045263 3 C s 47 0.726882 2 C s
125 0.727782 6 C s 54 -0.479344 2 C pz
131 -0.435021 6 C py 21 -0.404840 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.712554D-01
MO Center= -8.6D-03, 8.9D-03, 3.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.025759 2 C s 129 1.023011 6 C s
22 0.993231 1 Cl s 166 -0.992310 7 Cl s
54 0.489692 2 C pz 25 0.375971 1 Cl pz
21 0.372488 1 Cl pz 131 -0.358049 6 C py
47 -0.355778 2 C s 125 0.354339 6 C s
Vector 32 Occ=0.000000D+00 E=-1.451402D-01
MO Center= -6.6D-02, 9.6D-02, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.321472 3 C s 76 0.860946 3 C s
185 -0.777367 8 H s 215 -0.778813 11 H s
53 -0.539729 2 C py 195 -0.493029 9 H s
205 -0.495140 10 H s 130 0.445124 6 C px
22 0.418071 1 Cl s 166 0.419175 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.191770D-01
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.286674 3 C s 129 -1.163297 6 C s
51 -1.153993 2 C s 215 1.143306 11 H s
185 1.132298 8 H s 109 -0.729844 5 H s
99 -0.716929 4 H s 195 -0.651969 9 H s
205 -0.642179 10 H s 76 0.630171 3 C s
Vector 34 Occ=0.000000D+00 E=-1.186084D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.020831 4 H s 109 -1.013454 5 H s
51 0.831776 2 C s 129 -0.813748 6 C s
185 -0.786222 8 H s 215 0.770359 11 H s
205 0.763004 10 H s 195 -0.755589 9 H s
83 0.705411 3 C pz 98 0.415248 4 H s
Vector 35 Occ=0.000000D+00 E=-1.063189D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.484530 6 C py 195 1.461331 9 H s
205 -1.459848 10 H s 99 1.321026 4 H s
109 -1.322652 5 H s 82 -1.136803 3 C py
52 1.050605 2 C px 54 -1.047768 2 C pz
81 -0.980516 3 C px 22 -0.800261 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.826375D-02
MO Center= -5.6D-01, 7.7D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.587929 3 C s 129 -2.046788 6 C s
51 -2.036242 2 C s 195 1.883084 9 H s
205 1.886577 10 H s 99 -1.395123 4 H s
109 -1.396404 5 H s 215 -0.769565 11 H s
53 -0.759652 2 C py 185 -0.762392 8 H s
Vector 37 Occ=0.000000D+00 E=-8.536950D-02
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.521178 3 C s 51 -10.554890 2 C s
129 -10.562082 6 C s 82 -3.031821 3 C py
130 2.934234 6 C px 52 -2.287560 2 C px
76 2.250587 3 C s 81 2.212491 3 C px
53 -2.155723 2 C py 83 -1.946145 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.676005D-02
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.347910 8 H s 215 -2.347088 11 H s
99 1.297084 4 H s 109 -1.294156 5 H s
195 -1.232838 9 H s 205 1.226913 10 H s
132 -1.027415 6 C pz 54 -0.967768 2 C pz
22 -0.733301 1 Cl s 166 0.728272 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.235472D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.152989 2 C s 129 -5.130784 6 C s
130 2.755900 6 C px 53 2.243298 2 C py
52 1.882657 2 C px 83 1.805633 3 C pz
99 1.486913 4 H s 109 -1.484800 5 H s
22 -1.326104 1 Cl s 166 1.322621 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.301523D-02
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.649889 3 C s 22 2.490741 1 Cl s
166 2.499001 7 Cl s 129 -1.915815 6 C s
51 -1.902328 2 C s 54 1.525911 2 C pz
82 1.384558 3 C py 131 1.367058 6 C py
25 1.132249 1 Cl pz 81 -1.016031 3 C px
Vector 41 Occ=0.000000D+00 E=-4.198756D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.841810 2 C s 129 -4.839210 6 C s
22 -2.530993 1 Cl s 166 2.507449 7 Cl s
99 -2.436980 4 H s 109 2.439172 5 H s
185 -2.003493 8 H s 215 2.003812 11 H s
131 1.967882 6 C py 83 -1.900448 3 C pz
Vector 42 Occ=0.000000D+00 E=-3.480004D-02
MO Center= 5.8D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.488528 3 C s 166 -1.757035 7 Cl s
22 -1.741017 1 Cl s 25 -1.436279 1 Cl pz
167 1.312992 7 Cl px 51 -1.183756 2 C s
129 -1.112204 6 C s 195 1.007547 9 H s
205 1.005531 10 H s 52 0.922654 2 C px
Vector 43 Occ=0.000000D+00 E=-2.903888D-02
MO Center= -1.7D-01, 2.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.628278 3 C s 51 -8.716604 2 C s
129 -8.606229 6 C s 130 3.494106 6 C px
82 -2.602699 3 C py 54 -2.264873 2 C pz
52 -2.103851 2 C px 53 -1.977796 2 C py
81 1.870161 3 C px 76 1.694311 3 C s
Vector 44 Occ=0.000000D+00 E=-2.782444D-02
MO Center= 3.4D-01, -4.5D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.371834 6 C s 51 10.289705 2 C s
81 4.673649 3 C px 130 3.381128 6 C px
53 3.355867 2 C py 83 2.351592 3 C pz
82 1.873086 3 C py 54 1.595001 2 C pz
25 -1.317048 1 Cl pz 185 1.245586 8 H s
Vector 45 Occ=0.000000D+00 E=-1.550983D-02
MO Center= -7.6D-01, 1.0D+00, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.630719 3 C s 51 -2.110708 2 C s
129 -2.098786 6 C s 76 -1.755522 3 C s
166 1.676399 7 Cl s 22 1.665707 1 Cl s
82 -1.366565 3 C py 131 1.301771 6 C py
99 -1.115701 4 H s 109 -1.107406 5 H s
Vector 46 Occ=0.000000D+00 E=-1.240398D-02
MO Center= -1.8D-03, 8.5D-03, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.427960 3 C px 131 1.389386 6 C py
52 1.319159 2 C px 169 -1.310745 7 Cl pz
82 -1.261013 3 C py 23 -1.141166 1 Cl px
51 -1.045580 2 C s 129 0.949013 6 C s
24 0.924622 1 Cl py 132 0.745067 6 C pz
Vector 47 Occ=0.000000D+00 E=-1.109243D-02
MO Center= -2.0D-01, 2.6D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.944256 2 C s 129 -4.133408 6 C s
53 2.866149 2 C py 132 -2.629559 6 C pz
22 -2.028426 1 Cl s 166 2.010697 7 Cl s
83 1.621044 3 C pz 81 1.581194 3 C px
130 1.429558 6 C px 54 -1.418573 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.003979D-02
MO Center= 4.3D-02, -4.5D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.899245 3 C s 129 -10.100039 6 C s
51 -9.753933 2 C s 82 -2.147569 3 C py
205 1.694986 10 H s 81 1.658477 3 C px
195 1.641782 9 H s 99 -1.425893 4 H s
109 -1.345880 5 H s 83 -1.319229 3 C pz
Vector 49 Occ=0.000000D+00 E= 6.367975D-03
MO Center= -2.2D-01, 3.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.956249 6 C s 51 14.793004 2 C s
83 3.955483 3 C pz 81 3.878225 3 C px
22 -3.815791 1 Cl s 166 3.826948 7 Cl s
215 3.078247 11 H s 185 -3.029050 8 H s
99 2.365737 4 H s 109 -2.368927 5 H s
Vector 50 Occ=0.000000D+00 E= 7.311646D-03
MO Center= -3.3D-01, 4.3D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.486363 2 C s 129 10.231476 6 C s
80 -7.828884 3 C s 82 3.222108 3 C py
132 -2.631853 6 C pz 185 -2.423775 8 H s
215 -2.379532 11 H s 81 -2.316997 3 C px
83 2.109912 3 C pz 52 1.894220 2 C px
Vector 51 Occ=0.000000D+00 E= 1.146707D-02
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.810296 2 C s 129 -17.867874 6 C s
52 8.773269 2 C px 195 7.730281 9 H s
205 -7.713232 10 H s 131 7.043796 6 C py
22 -6.891797 1 Cl s 166 6.889135 7 Cl s
130 4.903068 6 C px 185 -4.390482 8 H s
Vector 52 Occ=0.000000D+00 E= 1.361755D-02
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.645558 3 C s 185 3.805087 8 H s
215 3.807065 11 H s 129 -3.557469 6 C s
51 -3.530818 2 C s 99 -3.448676 4 H s
109 -3.454027 5 H s 52 -2.714712 2 C px
205 -2.611973 10 H s 195 -2.598108 9 H s
Vector 53 Occ=0.000000D+00 E= 2.558938D-02
MO Center= -4.8D-01, 8.7D-02, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.935461 6 C s 185 -5.699803 8 H s
81 -4.833282 3 C px 99 4.116323 4 H s
109 -3.824338 5 H s 205 -3.785597 10 H s
82 -3.455598 3 C py 53 -3.235008 2 C py
131 2.857787 6 C py 132 2.809998 6 C pz
Vector 54 Occ=0.000000D+00 E= 2.565663D-02
MO Center= -1.4D-01, 7.5D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.925013 2 C s 215 -5.710793 11 H s
81 4.321987 3 C px 109 3.918766 5 H s
82 3.671113 3 C py 195 -3.654193 9 H s
99 -3.615647 4 H s 52 -3.578746 2 C px
130 2.838929 6 C px 76 2.170698 3 C s
Vector 55 Occ=0.000000D+00 E= 3.714448D-02
MO Center= -5.7D-02, 7.8D-02, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.150691 3 C pz 185 5.907762 8 H s
215 -5.913073 11 H s 99 5.006080 4 H s
109 -4.996654 5 H s 53 4.571548 2 C py
130 3.499971 6 C px 81 3.451647 3 C px
132 -2.945265 6 C pz 22 2.262383 1 Cl s
Vector 56 Occ=0.000000D+00 E= 3.763918D-02
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.191262 3 C pz 99 5.173248 4 H s
109 -5.155746 5 H s 132 -5.088156 6 C pz
52 -4.676660 2 C px 185 4.573325 8 H s
215 -4.570479 11 H s 82 -3.665774 3 C py
53 2.798965 2 C py 195 -2.723328 9 H s
Vector 57 Occ=0.000000D+00 E= 4.520579D-02
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.320278 3 C s 51 -13.667673 2 C s
129 -13.602389 6 C s 195 5.999236 9 H s
205 6.024215 10 H s 109 -4.609266 5 H s
99 -4.576165 4 H s 53 -4.228398 2 C py
215 -3.480811 11 H s 185 -3.426610 8 H s
Vector 58 Occ=0.000000D+00 E= 4.971336D-02
MO Center= 7.6D-02, -1.1D-01, -7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.431605 1 Cl s 166 -10.415220 7 Cl s
54 8.176488 2 C pz 82 5.609745 3 C py
131 -5.245620 6 C py 81 4.895377 3 C px
132 4.783890 6 C pz 130 4.073569 6 C px
185 -3.883173 8 H s 215 3.866547 11 H s
Vector 59 Occ=0.000000D+00 E= 7.691516D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 51.369165 3 C s 129 -21.190107 6 C s
51 -20.978587 2 C s 130 9.403761 6 C px
82 -8.726441 3 C py 54 -7.934933 2 C pz
22 -7.254561 1 Cl s 166 -7.236918 7 Cl s
81 6.427307 3 C px 83 -5.632118 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.167487D-02
MO Center= -9.2D-02, 1.3D-01, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -21.314429 3 C s 129 20.178066 6 C s
51 19.846225 2 C s 22 -13.881489 1 Cl s
166 -13.936958 7 Cl s 131 -5.538995 6 C py
52 5.329846 2 C px 25 -4.319124 1 Cl pz
130 -3.383060 6 C px 169 2.880074 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 8.963952D-02
MO Center= -4.2D-01, 5.7D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.324520 2 C s 129 -32.262775 6 C s
81 12.726908 3 C px 130 10.566700 6 C px
53 8.339982 2 C py 52 6.599833 2 C px
82 6.575782 3 C py 22 -6.148029 1 Cl s
166 6.174576 7 Cl s 83 4.308367 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.016743D-01
MO Center= 3.0D-02, -2.9D-02, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.223741 6 C s 51 11.234731 2 C s
52 9.408383 2 C px 131 7.377605 6 C py
195 5.299215 9 H s 205 -5.231260 10 H s
215 5.166494 11 H s 185 -5.017001 8 H s
83 4.453616 3 C pz 132 4.455396 6 C pz
Vector 63 Occ=0.000000D+00 E= 1.052873D-01
MO Center= -4.3D-02, 5.9D-02, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.577286 2 C s 129 32.182423 6 C s
80 -25.915540 3 C s 22 -12.367204 1 Cl s
166 -12.364524 7 Cl s 76 -6.998996 3 C s
185 -4.363828 8 H s 215 -4.240147 11 H s
184 -3.792166 8 H s 214 -3.732306 11 H s
Vector 64 Occ=0.000000D+00 E= 1.458169D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.678259 2 C s 129 -55.431280 6 C s
22 -20.026885 1 Cl s 166 20.062621 7 Cl s
81 9.702210 3 C px 52 8.390014 2 C px
131 8.325128 6 C py 130 6.509270 6 C px
53 5.774602 2 C py 25 -4.912532 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.591959D-01
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 46.485249 3 C s 129 -11.760368 6 C s
51 -11.265628 2 C s 22 -9.394942 1 Cl s
166 -9.219427 7 Cl s 82 -5.661577 3 C py
98 -5.055832 4 H s 108 -5.033554 5 H s
76 4.980940 3 C s 54 -4.952921 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.908579D-01
MO Center= -6.3D-02, 8.7D-02, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.104863 3 C s 80 -9.212834 3 C s
51 6.008590 2 C s 129 5.986750 6 C s
72 -3.068084 3 C s 82 2.945822 3 C py
81 -2.143389 3 C px 83 1.892944 3 C pz
95 -1.644709 3 C dzz 93 -1.635133 3 C dyy
Vector 67 Occ=0.000000D+00 E= 1.976509D-01
MO Center= -1.4D-02, 2.4D-02, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.675486 3 C s 166 -4.080912 7 Cl s
22 -4.007315 1 Cl s 54 -2.134553 2 C pz
82 -2.130197 3 C py 81 1.534086 3 C px
83 -1.395637 3 C pz 132 1.325127 6 C pz
125 -1.304936 6 C s 47 -1.279574 2 C s
Vector 68 Occ=0.000000D+00 E= 2.222226D-01
MO Center= 4.5D-03, 4.1D-03, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.992287 2 C s 125 -5.010207 6 C s
52 -4.932845 2 C px 131 -3.758799 6 C py
129 3.253623 6 C s 51 -3.021058 2 C s
205 2.884107 10 H s 195 -2.863045 9 H s
132 -2.379933 6 C pz 130 -2.325709 6 C px
Vector 69 Occ=0.000000D+00 E= 2.262455D-01
MO Center= 1.4D-01, -1.7D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.046135 2 C s 129 -5.999227 6 C s
52 4.237278 2 C px 130 3.559915 6 C px
131 2.547532 6 C py 205 -2.465032 10 H s
195 2.435972 9 H s 150 2.173469 7 Cl s
6 -2.158465 1 Cl s 81 1.887085 3 C px
Vector 70 Occ=0.000000D+00 E= 2.274669D-01
MO Center= -2.5D-02, 2.9D-02, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.878662 3 C s 22 -7.107384 1 Cl s
166 -7.089210 7 Cl s 52 5.161748 2 C px
131 -5.139577 6 C py 51 4.944177 2 C s
129 4.811304 6 C s 76 4.364345 3 C s
184 -3.208175 8 H s 214 -3.212576 11 H s
Vector 71 Occ=0.000000D+00 E= 2.334731D-01
MO Center= -1.7D-01, 2.2D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.117185 3 C pz 82 4.790261 3 C py
131 -4.077631 6 C py 109 3.743305 5 H s
99 -3.714656 4 H s 52 -3.431268 2 C px
51 3.080672 2 C s 195 -3.065467 9 H s
205 2.952011 10 H s 129 -2.744310 6 C s
Vector 72 Occ=0.000000D+00 E= 2.359902D-01
MO Center= -1.5D-01, 2.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.160890 2 C s 129 18.203667 6 C s
22 -8.318530 1 Cl s 166 -8.274607 7 Cl s
47 4.192459 2 C s 125 4.178557 6 C s
204 -3.823188 10 H s 194 -3.797107 9 H s
25 -2.870503 1 Cl pz 80 -2.820658 3 C s
Vector 73 Occ=0.000000D+00 E= 2.529727D-01
MO Center= -9.4D-02, 1.3D-01, 8.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.589208 6 C s 51 5.543694 2 C s
132 5.349173 6 C pz 83 -5.255689 3 C pz
52 5.022445 2 C px 185 -4.916907 8 H s
215 4.932757 11 H s 125 -3.654719 6 C s
47 3.624703 2 C s 53 -3.560704 2 C py
Vector 74 Occ=0.000000D+00 E= 2.627487D-01
MO Center= 1.3D-03, 2.4D-03, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.117981 3 C s 51 -14.841358 2 C s
129 -14.820002 6 C s 76 -6.591503 3 C s
47 5.213678 2 C s 125 5.220359 6 C s
130 3.778426 6 C px 82 -2.781599 3 C py
53 -2.564892 2 C py 52 -2.216416 2 C px
Vector 75 Occ=0.000000D+00 E= 2.724013D-01
MO Center= -9.1D-03, 1.2D-02, 2.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.363826 6 C s 51 12.241449 2 C s
83 -6.308097 3 C pz 99 -5.339071 4 H s
109 5.334459 5 H s 82 5.210674 3 C py
52 5.138314 2 C px 185 -3.958158 8 H s
215 3.952151 11 H s 22 -3.718897 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.817933D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.676244 3 C s 129 -5.877868 6 C s
51 -5.722947 2 C s 76 -3.441838 3 C s
82 -2.441200 3 C py 81 1.802703 3 C px
6 -1.728729 1 Cl s 150 -1.715685 7 Cl s
83 -1.594766 3 C pz 72 1.416662 3 C s
Vector 77 Occ=0.000000D+00 E= 2.930115D-01
MO Center= -6.1D-02, 8.4D-02, 5.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.923233 2 C s 129 -19.950102 6 C s
52 5.019792 2 C px 81 4.719033 3 C px
166 4.183411 7 Cl s 22 -4.156018 1 Cl s
130 4.082641 6 C px 82 3.101976 3 C py
131 2.714382 6 C py 195 2.681403 9 H s
Vector 78 Occ=0.000000D+00 E= 3.087233D-01
MO Center= 3.2D-02, -4.1D-02, -2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.616838 3 C s 51 -8.235200 2 C s
129 -8.174198 6 C s 47 -5.697108 2 C s
125 -5.708480 6 C s 130 2.027657 6 C px
82 -1.900523 3 C py 43 1.844991 2 C s
121 1.848498 6 C s 54 -1.739878 2 C pz
Vector 79 Occ=0.000000D+00 E= 3.155499D-01
MO Center= -9.8D-02, 1.3D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.283184 2 C px 205 -1.827723 10 H s
195 1.814291 9 H s 185 -1.683046 8 H s
215 1.682516 11 H s 51 1.499055 2 C s
129 -1.502984 6 C s 131 1.481231 6 C py
163 1.332069 7 Cl px 132 1.291171 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.279788D-01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.396998 2 C s 129 -5.373424 6 C s
82 3.082999 3 C py 109 2.399477 5 H s
99 -2.380636 4 H s 81 2.284732 3 C px
83 -2.172245 3 C pz 131 -2.120737 6 C py
195 -2.025148 9 H s 52 -1.953540 2 C px
Vector 81 Occ=0.000000D+00 E= 3.288710D-01
MO Center= 3.0D-03, -1.1D-02, -9.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.411340 1 Cl s 166 8.380440 7 Cl s
80 -7.499416 3 C s 131 4.587007 6 C py
52 -4.237356 2 C px 51 -3.382911 2 C s
129 -3.248349 6 C s 205 -3.052826 10 H s
195 -3.027862 9 H s 47 -2.853227 2 C s
Vector 82 Occ=0.000000D+00 E= 3.396764D-01
MO Center= -2.1D-01, 3.1D-01, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.523877 3 C s 129 -13.950248 6 C s
51 -13.864595 2 C s 166 6.003265 7 Cl s
22 5.790533 1 Cl s 130 2.682087 6 C px
52 -2.454510 2 C px 53 -1.895994 2 C py
167 -1.752420 7 Cl px 109 -1.633714 5 H s
Vector 83 Occ=0.000000D+00 E= 3.425751D-01
MO Center= -1.5D-01, 1.9D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.487125 2 C s 125 6.512817 6 C s
22 6.021556 1 Cl s 166 -5.799028 7 Cl s
82 3.711756 3 C py 131 -3.336870 6 C py
81 3.206023 3 C px 54 2.772047 2 C pz
51 -2.680427 2 C s 99 -2.626995 4 H s
Vector 84 Occ=0.000000D+00 E= 3.845728D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.746075 3 C s 129 -7.276456 6 C s
51 -7.232566 2 C s 76 4.300056 3 C s
22 -3.681030 1 Cl s 166 -3.669499 7 Cl s
205 2.675513 10 H s 195 2.661278 9 H s
82 -2.557470 3 C py 54 -2.397786 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.910534D-01
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.289473 2 C s 125 -7.299596 6 C s
51 4.661602 2 C s 129 -4.562460 6 C s
194 -3.992950 9 H s 204 4.009877 10 H s
6 -2.777419 1 Cl s 150 2.784464 7 Cl s
132 -2.403944 6 C pz 52 -2.258572 2 C px
Vector 86 Occ=0.000000D+00 E= 3.958695D-01
MO Center= -7.8D-03, 2.4D-02, 1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.227100 3 C s 129 -10.498130 6 C s
51 -10.409118 2 C s 125 -6.521112 6 C s
47 -6.450487 2 C s 76 4.909790 3 C s
130 3.552889 6 C px 166 3.259348 7 Cl s
22 3.219543 1 Cl s 53 -3.076718 2 C py
Vector 87 Occ=0.000000D+00 E= 4.003455D-01
MO Center= -6.9D-02, 8.0D-02, 5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.097731 1 Cl s 166 -5.091915 7 Cl s
47 -4.382356 2 C s 125 4.346280 6 C s
131 -3.813067 6 C py 6 -3.118879 1 Cl s
150 3.103954 7 Cl s 52 -2.708713 2 C px
54 2.720283 2 C pz 185 -2.332123 8 H s
Vector 88 Occ=0.000000D+00 E= 4.078876D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.905945 3 C s 47 -3.459723 2 C s
125 -3.458894 6 C s 76 -2.866190 3 C s
78 -2.612282 3 C py 99 -2.616207 4 H s
109 -2.609383 5 H s 51 -2.081080 2 C s
129 -2.089185 6 C s 77 1.908676 3 C px
Vector 89 Occ=0.000000D+00 E= 4.286546D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.236663 2 C s 129 -7.259699 6 C s
52 5.466736 2 C px 131 5.354650 6 C py
82 -4.165818 3 C py 98 3.894544 4 H s
108 -3.904749 5 H s 83 3.205012 3 C pz
79 3.018333 3 C pz 215 2.977815 11 H s
Vector 90 Occ=0.000000D+00 E= 4.291066D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.190182 1 Cl s 166 8.220967 7 Cl s
47 7.493765 2 C s 125 7.462678 6 C s
80 -6.691828 3 C s 6 -4.963197 1 Cl s
150 -4.934052 7 Cl s 194 -3.014019 9 H s
204 -2.996348 10 H s 82 2.934963 3 C py
Vector 91 Occ=0.000000D+00 E= 4.344837D-01
MO Center= 4.5D-02, -6.1D-02, -3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.336536 2 C s 129 16.388953 6 C s
80 -15.681876 3 C s 76 -5.206926 3 C s
47 5.089405 2 C s 125 5.070112 6 C s
150 -4.482650 7 Cl s 6 -4.457926 1 Cl s
184 -3.282142 8 H s 214 -3.284976 11 H s
Vector 92 Occ=0.000000D+00 E= 4.665547D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.893740 6 C s 47 6.850567 2 C s
6 5.145743 1 Cl s 150 -5.141149 7 Cl s
77 5.090271 3 C px 130 -4.697901 6 C px
51 -4.573856 2 C s 83 -4.531625 3 C pz
129 4.471325 6 C s 22 -4.225253 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.788105D-01
MO Center= -6.6D-01, 8.9D-01, 5.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.282272 3 C s 76 19.805780 3 C s
51 -16.050761 2 C s 129 -15.064076 6 C s
47 -8.500204 2 C s 125 -8.168626 6 C s
108 -6.856852 5 H s 98 -6.773488 4 H s
82 -4.237246 3 C py 72 -4.194220 3 C s
Vector 94 Occ=0.000000D+00 E= 4.840603D-01
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.606550 6 C s 51 35.227931 2 C s
22 -10.204543 1 Cl s 166 10.043468 7 Cl s
125 -9.391173 6 C s 47 9.158929 2 C s
52 8.398878 2 C px 184 -6.669611 8 H s
214 6.638219 11 H s 130 5.754231 6 C px
Vector 95 Occ=0.000000D+00 E= 5.124748D-01
MO Center= -1.2D-01, 1.7D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.911892 6 C s 51 -11.586052 2 C s
166 11.368823 7 Cl s 22 11.261387 1 Cl s
80 -8.521184 3 C s 131 3.801602 6 C py
54 3.781730 2 C pz 214 3.499797 11 H s
184 3.471739 8 H s 150 -2.940765 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.223463D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.332765 2 C s 129 -20.096597 6 C s
47 -10.376857 2 C s 125 10.389254 6 C s
22 -5.847646 1 Cl s 166 5.750718 7 Cl s
81 4.962142 3 C px 77 -4.037827 3 C px
130 3.770130 6 C px 52 3.247833 2 C px
Vector 97 Occ=0.000000D+00 E= 5.475069D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.265459 3 C s 129 2.870239 6 C s
47 -2.843150 2 C s 125 -2.829709 6 C s
51 2.804124 2 C s 126 2.754073 6 C px
6 -2.093554 1 Cl s 150 -2.101967 7 Cl s
72 -2.068518 3 C s 50 -1.952815 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.549931D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.834796 6 C s 51 16.625644 2 C s
22 -7.717701 1 Cl s 166 7.690368 7 Cl s
81 2.978936 3 C px 79 -2.622369 3 C pz
150 -2.497944 7 Cl s 6 2.484456 1 Cl s
83 2.295795 3 C pz 53 2.217234 2 C py
Vector 99 Occ=0.000000D+00 E= 5.685347D-01
MO Center= -9.3D-02, 1.5D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.515964 3 C s 51 -17.733621 2 C s
129 -17.648147 6 C s 76 -10.189724 3 C s
82 -3.599431 3 C py 130 3.409098 6 C px
125 3.001247 6 C s 47 2.925168 2 C s
81 2.619767 3 C px 72 2.338064 3 C s
Vector 100 Occ=0.000000D+00 E= 5.905777D-01
MO Center= -6.1D-02, 7.3D-02, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.898986 2 C s 129 -3.717622 6 C s
47 -3.449505 2 C s 125 3.426011 6 C s
79 -2.227271 3 C pz 52 1.736675 2 C px
131 1.403429 6 C py 43 1.267904 2 C s
121 -1.267880 6 C s 78 1.256892 3 C py
Vector 101 Occ=0.000000D+00 E= 6.251491D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.411447 2 C s 129 -4.383164 6 C s
47 -2.206385 2 C s 125 2.148348 6 C s
48 -2.101619 2 C px 150 1.807764 7 Cl s
6 -1.779663 1 Cl s 127 -1.419942 6 C py
43 1.365662 2 C s 121 -1.352463 6 C s
Vector 102 Occ=0.000000D+00 E= 6.405721D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.400876 3 C s 47 -9.513996 2 C s
125 -9.534296 6 C s 51 8.159575 2 C s
129 8.160138 6 C s 80 -7.425823 3 C s
6 3.991455 1 Cl s 150 3.989390 7 Cl s
72 -3.592801 3 C s 22 -3.382875 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.814227D-01
MO Center= 5.0D-02, -7.1D-02, -4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.769233 2 C s 129 -11.751976 6 C s
47 -10.310250 2 C s 125 10.296172 6 C s
6 6.529101 1 Cl s 150 -6.505951 7 Cl s
22 -4.327422 1 Cl s 166 4.323938 7 Cl s
43 2.683850 2 C s 121 -2.678864 6 C s
Vector 104 Occ=0.000000D+00 E= 7.002992D-01
MO Center= 3.2D-02, -4.0D-02, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.050665 3 C s 6 -6.740566 1 Cl s
150 -6.761991 7 Cl s 72 -4.790730 3 C s
51 -4.626488 2 C s 129 -4.647126 6 C s
47 -3.849459 2 C s 125 -3.819706 6 C s
22 3.715085 1 Cl s 166 3.726131 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852454D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.569265 6 C s 47 5.539222 2 C s
6 -4.627066 1 Cl s 150 4.623346 7 Cl s
83 -3.145619 3 C pz 126 2.239828 6 C px
48 2.177963 2 C px 82 2.176712 3 C py
49 2.090466 2 C py 127 2.012691 6 C py
Vector 106 Occ=0.000000D+00 E= 8.081889D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.450012 3 C s 47 -5.900958 2 C s
125 -5.816085 6 C s 78 -2.503641 3 C py
80 -2.385024 3 C s 126 2.210000 6 C px
77 1.829093 3 C px 79 -1.615606 3 C pz
52 1.589300 2 C px 49 -1.505942 2 C py
Vector 107 Occ=0.000000D+00 E= 8.341445D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.857960 2 C s 129 -5.880154 6 C s
125 -5.808395 6 C s 47 5.766454 2 C s
6 -3.500534 1 Cl s 150 3.489570 7 Cl s
52 2.728123 2 C px 184 -1.876763 8 H s
214 1.879873 11 H s 43 -1.736123 2 C s
Vector 108 Occ=0.000000D+00 E= 8.411581D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.469884 3 C s 125 -5.791201 6 C s
47 -5.754922 2 C s 150 2.728170 7 Cl s
6 2.697671 1 Cl s 51 2.350020 2 C s
72 -2.346008 3 C s 78 -2.333329 3 C py
129 2.282168 6 C s 48 -2.249364 2 C px
Vector 109 Occ=0.000000D+00 E= 8.678575D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.786145 2 C px 127 3.540417 6 C py
51 2.980183 2 C s 129 -2.974151 6 C s
47 2.851475 2 C s 125 -2.853056 6 C s
77 -2.278189 3 C px 193 2.213148 9 H s
203 -2.214587 10 H s 78 -2.113519 3 C py
Vector 110 Occ=0.000000D+00 E= 8.869595D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.357558 3 C s 125 -3.890215 6 C s
47 -3.856017 2 C s 76 3.521770 3 C s
51 -2.721483 2 C s 129 -2.701720 6 C s
128 1.935442 6 C pz 49 1.853350 2 C py
72 -1.620597 3 C s 22 -1.419249 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.477505D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.803906 1 Cl s 125 -3.798391 6 C s
150 3.817163 7 Cl s 47 -3.776461 2 C s
128 -2.408174 6 C pz 50 2.050494 2 C pz
121 1.387161 6 C s 43 1.374347 2 C s
61 1.349006 2 C dxx 78 1.296509 3 C py
Vector 112 Occ=0.000000D+00 E= 9.697605D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.033855 2 C s 125 -3.999335 6 C s
127 3.786824 6 C py 51 3.433007 2 C s
129 -3.445808 6 C s 48 3.241791 2 C px
6 -2.845182 1 Cl s 150 2.817993 7 Cl s
77 -2.109452 3 C px 43 -2.048470 2 C s
Vector 113 Occ=0.000000D+00 E= 9.891034D-01
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.502853 6 C s 51 3.464201 2 C s
77 2.495427 3 C px 128 2.482093 6 C pz
78 2.306118 3 C py 22 -2.159316 1 Cl s
166 2.157877 7 Cl s 50 1.990809 2 C pz
183 -1.722933 8 H s 213 1.716867 11 H s
Vector 114 Occ=0.000000D+00 E= 9.992142D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.398520 6 C s 51 7.354623 2 C s
79 -5.995786 3 C pz 128 3.857892 6 C pz
78 3.528477 3 C py 50 2.580489 2 C pz
98 -2.558267 4 H s 108 2.541974 5 H s
49 -2.514515 2 C py 125 -2.506214 6 C s
Vector 115 Occ=0.000000D+00 E= 1.006647D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.279718 3 C s 125 3.903333 6 C s
47 3.868811 2 C s 6 -3.427282 1 Cl s
150 -3.438107 7 Cl s 51 -2.152623 2 C s
129 -2.067872 6 C s 61 -1.658187 2 C dxx
121 -1.633919 6 C s 43 -1.620645 2 C s
Vector 116 Occ=0.000000D+00 E= 1.019058D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.603416 3 C s 51 -6.138444 2 C s
129 -6.117943 6 C s 47 -5.824909 2 C s
125 -5.809223 6 C s 80 5.086854 3 C s
78 -2.529434 3 C py 48 -2.351959 2 C px
22 2.329569 1 Cl s 166 2.324209 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.075363D+00
MO Center= -3.2D-01, 4.4D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.400928 6 C s 47 6.174483 2 C s
80 -3.684010 3 C s 76 -3.470316 3 C s
126 -2.984774 6 C px 50 2.838430 2 C pz
22 2.349334 1 Cl s 166 2.295424 7 Cl s
72 -2.009175 3 C s 61 -1.875225 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.077155D+00
MO Center= -2.4D-01, 3.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.533864 2 C s 125 -6.325485 6 C s
77 2.534358 3 C px 51 2.330558 2 C s
129 -2.328970 6 C s 126 2.255839 6 C px
65 2.237284 2 C dyz 131 2.043035 6 C py
48 1.952740 2 C px 52 1.939354 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102480D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.672780 2 C s 125 -7.662180 6 C s
43 -3.044637 2 C s 121 3.040560 6 C s
131 2.765791 6 C py 52 2.689863 2 C px
48 2.642767 2 C px 64 -2.515414 2 C dyy
126 2.225096 6 C px 194 2.171647 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116609D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.541174 3 C s 126 2.993500 6 C px
95 2.892762 3 C dzz 49 -2.565870 2 C py
22 -2.359383 1 Cl s 166 -2.361517 7 Cl s
76 -2.057597 3 C s 93 2.052401 3 C dyy
47 -1.956473 2 C s 97 -1.959851 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121788D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.950323 3 C s 78 -3.036112 3 C py
76 2.554943 3 C s 63 -2.508163 2 C dxz
77 2.210782 3 C px 139 -2.031867 6 C dxx
150 -1.975530 7 Cl s 6 -1.959377 1 Cl s
79 -1.958629 3 C pz 22 -1.885857 1 Cl s
Vector 122 Occ=0.000000D+00 E= 1.140798D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.991214 2 C s 129 -7.953049 6 C s
6 -3.416851 1 Cl s 150 3.405530 7 Cl s
126 -3.308777 6 C px 50 -2.854737 2 C pz
49 -1.959809 2 C py 130 1.938795 6 C px
83 1.810191 3 C pz 52 1.799700 2 C px
Vector 123 Occ=0.000000D+00 E= 1.192213D+00
MO Center= -6.1D-01, 8.3D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.269681 2 C s 129 -6.176207 6 C s
79 -2.340177 3 C pz 125 -2.044218 6 C s
47 1.842683 2 C s 48 1.576025 2 C px
81 1.544534 3 C px 77 -1.413867 3 C px
150 1.412641 7 Cl s 6 -1.397100 1 Cl s
Vector 124 Occ=0.000000D+00 E= 1.201453D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.520456 3 C s 47 5.396440 2 C s
125 5.312112 6 C s 129 -3.789530 6 C s
51 -3.598509 2 C s 61 -3.546096 2 C dxx
43 -3.359035 2 C s 121 -3.308807 6 C s
139 -3.225265 6 C dxx 94 2.869356 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213952D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.727874 6 C s 51 4.696948 2 C s
77 3.674337 3 C px 48 2.324366 2 C px
126 2.250346 6 C px 6 -2.187602 1 Cl s
150 2.186451 7 Cl s 63 2.172116 2 C dxz
47 2.102663 2 C s 125 -2.044648 6 C s
Vector 126 Occ=0.000000D+00 E= 1.273316D+00
MO Center= -4.8D-01, 6.9D-01, 4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.971601 3 C s 76 3.785614 3 C s
125 -2.837088 6 C s 47 -2.688720 2 C s
98 -2.526073 4 H s 108 -2.355266 5 H s
126 2.324450 6 C px 166 -2.112741 7 Cl s
22 -2.078813 1 Cl s 49 -1.954579 2 C py
Vector 127 Occ=0.000000D+00 E= 1.275158D+00
MO Center= -6.9D-01, 9.1D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.963607 5 H s 47 2.824607 2 C s
98 -2.810676 4 H s 125 -2.652269 6 C s
82 2.506606 3 C py 79 -2.133600 3 C pz
81 2.118621 3 C px 62 -1.947086 2 C dxy
129 -1.880169 6 C s 150 1.780491 7 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278589D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.243384 6 C s 51 5.205399 2 C s
184 -2.972393 8 H s 214 -2.987100 11 H s
76 -2.532629 3 C s 183 -2.366415 8 H s
213 -2.376230 11 H s 166 -2.208618 7 Cl s
22 -2.176715 1 Cl s 48 1.959254 2 C px
Vector 129 Occ=0.000000D+00 E= 1.314684D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.208832 6 C s 51 14.369802 2 C s
47 -9.898296 2 C s 125 9.927867 6 C s
52 4.175831 2 C px 130 3.718549 6 C px
166 3.721786 7 Cl s 121 -3.698322 6 C s
144 -3.650774 6 C dzz 22 -3.592493 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.316809D+00
MO Center= -5.0D-01, 6.9D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.069360 3 C s 51 -14.480936 2 C s
129 -13.603021 6 C s 72 3.291108 3 C s
43 -2.644836 2 C s 121 -2.429671 6 C s
76 -2.246699 3 C s 22 2.201656 1 Cl s
93 2.201815 3 C dyy 82 -2.123425 3 C py
Vector 131 Occ=0.000000D+00 E= 1.348748D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.999854 2 C s 129 -7.975199 6 C s
47 6.784278 2 C s 125 -6.780484 6 C s
22 -3.027153 1 Cl s 166 3.035284 7 Cl s
97 2.855077 4 H s 107 -2.844909 5 H s
79 2.139503 3 C pz 194 -2.113126 9 H s
Vector 132 Occ=0.000000D+00 E= 1.376976D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.917884 3 C s 47 -12.661458 2 C s
125 -12.673393 6 C s 80 8.686280 3 C s
72 -8.164392 3 C s 95 -6.303023 3 C dzz
93 -6.158325 3 C dyy 90 -5.782821 3 C dxx
51 -3.805545 2 C s 129 -3.817782 6 C s
Vector 133 Occ=0.000000D+00 E= 1.410547D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.091235 3 C s 47 3.296132 2 C s
125 3.105700 6 C s 64 -2.663528 2 C dyy
92 2.293920 3 C dxz 93 -2.302863 3 C dyy
141 2.288340 6 C dxz 94 -2.113668 3 C dyz
6 -1.996828 1 Cl s 150 -1.964114 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.411356D+00
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.045704 2 C s 129 -14.098438 6 C s
22 -3.916796 1 Cl s 166 3.929517 7 Cl s
107 3.424389 5 H s 125 -3.438221 6 C s
97 -3.398672 4 H s 47 3.323493 2 C s
214 2.983202 11 H s 184 -2.928174 8 H s
Vector 135 Occ=0.000000D+00 E= 1.457958D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.334232 3 C s 80 -7.966925 3 C s
51 6.285641 2 C s 129 6.234897 6 C s
72 -3.127590 3 C s 95 -3.118768 3 C dzz
64 2.785852 2 C dyy 43 2.733646 2 C s
121 2.713972 6 C s 141 -2.668883 6 C dxz
Vector 136 Occ=0.000000D+00 E= 1.482332D+00
MO Center= -7.8D-02, 1.1D-01, 7.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.044050 2 C s 125 -7.968408 6 C s
61 -4.206009 2 C dxx 6 3.489964 1 Cl s
150 -3.506599 7 Cl s 193 3.471610 9 H s
203 -3.470432 10 H s 43 -3.313619 2 C s
121 3.306906 6 C s 142 2.980427 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.504107D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.405497 3 C s 80 -8.971096 3 C s
72 -6.472815 3 C s 125 -5.769327 6 C s
47 -5.688872 2 C s 93 -4.033979 3 C dyy
95 -3.878682 3 C dzz 78 -3.721911 3 C py
97 3.578032 4 H s 107 3.588124 5 H s
Vector 138 Occ=0.000000D+00 E= 1.621784D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.196306 1 Cl s 150 12.204249 7 Cl s
22 -7.771315 1 Cl s 166 -7.779027 7 Cl s
80 4.448753 3 C s 51 4.255135 2 C s
129 4.268613 6 C s 37 -3.817871 1 Cl dzz
179 -3.782558 7 Cl dyy 181 -3.766367 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.656450D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.722781 1 Cl s 150 -11.714349 7 Cl s
47 -5.580544 2 C s 125 5.590169 6 C s
22 -5.103301 1 Cl s 166 5.100542 7 Cl s
51 4.502646 2 C s 129 -4.486223 6 C s
37 -3.545372 1 Cl dzz 179 3.514590 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113122D+00
MO Center= 2.9D-01, -2.9D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.423456 1 Cl py 125 -1.374487 6 C s
47 1.304451 2 C s 14 -1.261328 1 Cl py
162 -1.227155 7 Cl pz 159 1.092210 7 Cl pz
160 0.971001 7 Cl px 215 -0.943206 11 H s
20 -0.922476 1 Cl py 185 0.869781 8 H s
Vector 141 Occ=0.000000D+00 E= 2.115210D+00
MO Center= 1.1D-01, -2.4D-01, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.870949 3 C s 17 -1.402969 1 Cl py
76 1.364702 3 C s 162 -1.278660 7 Cl pz
14 1.235888 1 Cl py 159 1.111689 7 Cl pz
185 -0.844929 8 H s 20 0.837313 1 Cl py
16 0.832889 1 Cl px 165 0.814701 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.153056D+00
MO Center= -3.3D-01, -7.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.272339 3 C s 166 -2.915797 7 Cl s
129 2.058740 6 C s 22 -1.827675 1 Cl s
16 1.479544 1 Cl px 76 -1.333179 3 C s
13 -1.284366 1 Cl px 54 -1.180725 2 C pz
82 -1.152927 3 C py 131 -1.107234 6 C py
Vector 143 Occ=0.000000D+00 E= 2.153151D+00
MO Center= 7.5D-01, -5.0D-01, 7.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.117436 2 C s 129 -2.481351 6 C s
22 -2.258079 1 Cl s 80 2.115959 3 C s
185 -1.527224 8 H s 160 -1.338947 7 Cl px
157 1.155154 7 Cl px 161 -1.118597 7 Cl py
83 -1.103389 3 C pz 215 1.102877 11 H s
Vector 144 Occ=0.000000D+00 E= 2.184622D+00
MO Center= 1.5D-01, -2.0D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.914155 3 C s 129 -1.986104 6 C s
51 -1.963408 2 C s 22 -0.990794 1 Cl s
166 -0.989899 7 Cl s 125 -0.974957 6 C s
47 -0.952923 2 C s 16 0.925376 1 Cl px
76 -0.909444 3 C s 172 0.821680 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.201585D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.178618 2 C s 129 -2.141033 6 C s
83 -1.265907 3 C pz 82 1.160344 3 C py
125 1.070802 6 C s 47 -1.047387 2 C s
99 -0.899063 4 H s 109 0.901821 5 H s
108 0.858210 5 H s 98 -0.853686 4 H s
Vector 146 Occ=0.000000D+00 E= 2.231747D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.673095 2 C s 125 -2.652546 6 C s
6 -1.053271 1 Cl s 150 1.041912 7 Cl s
43 -0.982424 2 C s 121 0.974446 6 C s
171 0.890756 7 Cl dxy 27 -0.872899 1 Cl dxy
172 0.826484 7 Cl dxz 61 -0.814310 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.234253D+00
MO Center= 1.9D-01, -2.6D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.750027 3 C s 125 -1.516171 6 C s
47 -1.410915 2 C s 18 -1.372499 1 Cl pz
80 1.245159 3 C s 161 -1.225110 7 Cl py
15 1.005080 1 Cl pz 72 -0.913124 3 C s
158 0.908145 7 Cl py 93 -0.733526 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.246408D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.255637 3 C s 76 8.019063 3 C s
47 -4.152129 2 C s 125 -4.115760 6 C s
51 -3.988677 2 C s 129 -4.002573 6 C s
72 -2.278336 3 C s 126 1.312999 6 C px
93 -1.302053 3 C dyy 95 -1.230075 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.287845D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.604662 2 C s 129 -2.602010 6 C s
22 -1.597844 1 Cl s 166 1.595966 7 Cl s
18 1.329700 1 Cl pz 131 1.306536 6 C py
52 1.052227 2 C px 15 -0.973858 1 Cl pz
174 0.874481 7 Cl dyz 161 -0.834845 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.322045D+00
MO Center= 1.2D-01, -1.6D-01, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.415596 2 C s 129 -2.413538 6 C s
125 1.267681 6 C s 47 -1.254783 2 C s
83 -1.082299 3 C pz 82 1.060261 3 C py
99 -0.912292 4 H s 109 0.914972 5 H s
30 0.895082 1 Cl dyz 183 0.873329 8 H s
Vector 151 Occ=0.000000D+00 E= 2.350074D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.292732 6 C s 51 3.232182 2 C s
52 2.041442 2 C px 132 1.466251 6 C pz
131 1.263743 6 C py 185 -1.145914 8 H s
215 1.150312 11 H s 214 1.056145 11 H s
184 -1.048056 8 H s 28 1.010466 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.360865D+00
MO Center= 1.2D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.790759 3 C s 80 3.435144 3 C s
51 -2.931323 2 C s 129 -2.894817 6 C s
72 -2.304628 3 C s 47 -2.127929 2 C s
125 -2.117764 6 C s 78 -1.648602 3 C py
95 -1.429091 3 C dzz 93 -1.326379 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.409654D+00
MO Center= 5.0D-02, -6.5D-02, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.717739 3 C s 51 -3.442931 2 C s
129 -3.424866 6 C s 76 -2.054973 3 C s
125 1.616171 6 C s 47 1.596846 2 C s
6 -1.209963 1 Cl s 150 -1.208752 7 Cl s
34 -1.040692 1 Cl dxz 28 1.018846 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.526790D+00
MO Center= 3.7D-02, -5.8D-02, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.214702 1 Cl s 150 -4.186709 7 Cl s
51 -3.012884 2 C s 47 -2.978743 2 C s
129 2.978303 6 C s 125 2.949264 6 C s
50 1.813267 2 C pz 127 -1.419000 6 C py
185 1.420394 8 H s 215 -1.418282 11 H s
Vector 155 Occ=0.000000D+00 E= 2.541267D+00
MO Center= 1.2D-01, -1.6D-01, -9.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.646956 7 Cl s 6 4.616633 1 Cl s
76 -3.240368 3 C s 129 -2.872276 6 C s
51 -2.851137 2 C s 50 1.745825 2 C pz
22 1.500750 1 Cl s 166 1.502420 7 Cl s
127 1.395958 6 C py 35 -1.257052 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.590619D+00
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.232532 2 C s 125 -4.231604 6 C s
6 -2.669897 1 Cl s 150 2.668269 7 Cl s
213 2.432078 11 H s 183 -2.414440 8 H s
193 -1.394263 9 H s 78 1.381069 3 C py
203 1.319443 10 H s 79 -1.302765 3 C pz
Vector 157 Occ=0.000000D+00 E= 2.611299D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.806308 3 C s 203 3.150584 10 H s
193 3.124101 9 H s 80 -2.044663 3 C s
48 1.438633 2 C px 72 -1.205276 3 C s
199 1.137344 9 H px 52 -1.103937 2 C px
43 -1.074155 2 C s 121 -1.074178 6 C s
Vector 158 Occ=0.000000D+00 E= 2.665166D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.473640 3 C s 51 -5.648467 2 C s
129 -5.645576 6 C s 76 -4.751749 3 C s
97 3.127894 4 H s 107 3.131563 5 H s
47 2.958678 2 C s 125 2.956686 6 C s
183 -2.501828 8 H s 213 -2.499908 11 H s
Vector 159 Occ=0.000000D+00 E= 2.718546D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.573459 2 C s 129 -6.552134 6 C s
125 -2.910866 6 C s 47 2.871177 2 C s
193 2.562447 9 H s 203 -2.542292 10 H s
97 -2.454433 4 H s 107 2.464173 5 H s
48 2.281971 2 C px 22 -2.018311 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770081D+00
MO Center= -1.9D-01, 4.7D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.631954 6 C s 47 -2.955581 2 C s
51 -2.306058 2 C s 150 -2.001818 7 Cl s
6 1.981044 1 Cl s 125 1.817682 6 C s
183 1.801263 8 H s 48 -1.590269 2 C px
127 -1.110831 6 C py 97 1.082797 4 H s
Vector 161 Occ=0.000000D+00 E= 2.770575D+00
MO Center= -5.4D-01, 5.4D-01, 3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.184163 2 C s 125 -2.725492 6 C s
213 2.275630 11 H s 129 1.607715 6 C s
183 1.582286 8 H s 107 1.470857 5 H s
47 -1.448481 2 C s 80 1.314983 3 C s
193 1.294316 9 H s 203 1.225974 10 H s
Vector 162 Occ=0.000000D+00 E= 2.795844D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.316727 9 H s 203 -3.318810 10 H s
51 3.276698 2 C s 129 -3.265600 6 C s
48 3.056122 2 C px 97 2.585062 4 H s
107 -2.568956 5 H s 47 2.504872 2 C s
127 2.517269 6 C py 125 -2.503583 6 C s
Vector 163 Occ=0.000000D+00 E= 2.901469D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.325525 3 C s 47 2.084558 2 C s
125 2.085292 6 C s 193 -2.016557 9 H s
203 -2.020117 10 H s 51 -1.636781 2 C s
129 -1.640879 6 C s 213 -0.790329 11 H s
183 -0.783857 8 H s 98 -0.657500 4 H s
Vector 164 Occ=0.000000D+00 E= 3.062529D+00
MO Center= -3.0D-01, 4.4D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.225383 11 H s 183 2.200483 8 H s
76 -1.712215 3 C s 128 1.229198 6 C pz
129 1.191905 6 C s 51 1.169743 2 C s
141 1.060116 6 C dxz 49 0.925878 2 C py
62 0.909872 2 C dxy 45 0.815642 2 C py
Vector 165 Occ=0.000000D+00 E= 3.067365D+00
MO Center= -3.9D-01, 5.0D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.130959 4 H s 107 -2.127099 5 H s
193 -2.066617 9 H s 203 2.060142 10 H s
79 2.047955 3 C pz 48 -1.510059 2 C px
125 1.451543 6 C s 47 -1.432638 2 C s
128 -1.402288 6 C pz 78 -1.293286 3 C py
Vector 166 Occ=0.000000D+00 E= 3.131376D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.124260 3 C s 47 -3.608267 2 C s
125 -3.615132 6 C s 80 3.360941 3 C s
51 -2.090323 2 C s 129 -2.061507 6 C s
78 -1.540049 3 C py 97 1.467583 4 H s
107 1.468512 5 H s 126 1.354386 6 C px
Vector 167 Occ=0.000000D+00 E= 3.146824D+00
MO Center= -4.3D-01, 6.0D-01, 3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.659686 2 C pz 77 1.341112 3 C px
47 1.304886 2 C s 125 -1.274621 6 C s
126 1.233236 6 C px 82 -1.038132 3 C py
78 0.960592 3 C py 81 -0.964356 3 C px
18 0.946939 1 Cl pz 128 0.922202 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.172594D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.842040 6 C py 18 -1.362984 1 Cl pz
48 1.340313 2 C px 97 -1.340292 4 H s
107 1.331043 5 H s 79 -1.290250 3 C pz
77 -1.279505 3 C px 6 -1.236643 1 Cl s
50 -1.233310 2 C pz 150 1.226054 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.193277D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.882077 3 C s 51 -2.046103 2 C s
129 -2.049485 6 C s 50 -1.738442 2 C pz
46 -1.534420 2 C pz 80 1.529719 3 C s
18 -1.412998 1 Cl pz 124 1.239485 6 C pz
121 -1.218118 6 C s 43 -1.205187 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256126D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.056285 2 C s 125 -4.049993 6 C s
43 -2.518813 2 C s 121 2.513702 6 C s
193 2.477669 9 H s 203 -2.484597 10 H s
61 -2.111879 2 C dxx 183 2.062380 8 H s
213 -2.053319 11 H s 126 1.916898 6 C px
Vector 171 Occ=0.000000D+00 E= 3.278442D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.739292 3 C s 125 -2.360834 6 C s
47 -2.322382 2 C s 129 2.210773 6 C s
51 2.180656 2 C s 80 -2.040786 3 C s
78 -1.431136 3 C py 193 1.345676 9 H s
203 1.326254 10 H s 62 -1.208585 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.305474D+00
MO Center= -3.8D-01, 4.7D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.741301 3 C s 51 -3.106931 2 C s
129 -2.957177 6 C s 126 -1.426098 6 C px
76 -1.215918 3 C s 72 -1.101903 3 C s
62 1.095983 2 C dxy 94 -1.037800 3 C dyz
48 0.961111 2 C px 49 0.950864 2 C py
Vector 173 Occ=0.000000D+00 E= 3.307968D+00
MO Center= -2.4D-01, 3.9D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.293635 6 C s 51 -2.071196 2 C s
125 -1.642048 6 C s 47 1.632442 2 C s
43 -1.024037 2 C s 121 1.006044 6 C s
137 0.923071 6 C dyz 65 0.897117 2 C dyz
144 0.874225 6 C dzz 140 0.804840 6 C dxy
Vector 174 Occ=0.000000D+00 E= 3.350957D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.985127 2 C s 129 -3.968603 6 C s
79 -2.230577 3 C pz 49 -1.654711 2 C py
62 -1.599914 2 C dxy 183 -1.467793 8 H s
213 1.459878 11 H s 78 1.268615 3 C py
126 -1.221490 6 C px 81 1.211257 3 C px
Vector 175 Occ=0.000000D+00 E= 3.386408D+00
MO Center= -6.8D-01, 9.5D-01, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.779719 3 C px 125 -3.288532 6 C s
47 3.248390 2 C s 51 -2.335627 2 C s
129 2.330477 6 C s 78 2.006290 3 C py
81 -1.726376 3 C px 94 -1.670893 3 C dyz
126 1.655374 6 C px 73 1.619909 3 C px
Vector 176 Occ=0.000000D+00 E= 3.395001D+00
MO Center= -4.6D-01, 5.5D-01, 3.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.255112 8 H s 80 2.229191 3 C s
213 2.078270 11 H s 51 -1.826634 2 C s
92 -1.681730 3 C dxz 49 1.616392 2 C py
97 1.553177 4 H s 129 -1.534641 6 C s
72 -1.526139 3 C s 45 1.502427 2 C py
Vector 177 Occ=0.000000D+00 E= 3.395676D+00
MO Center= -3.8D-01, 5.9D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.383608 6 C s 51 4.228568 2 C s
213 2.363514 11 H s 183 -2.204327 8 H s
128 2.032902 6 C pz 203 -2.029346 10 H s
193 1.939437 9 H s 107 1.921428 5 H s
124 1.902964 6 C pz 79 -1.831144 3 C pz
Vector 178 Occ=0.000000D+00 E= 3.409771D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.265383 3 C s 80 2.090874 3 C s
47 -1.928646 2 C s 125 -1.870355 6 C s
126 1.528241 6 C px 94 1.501459 3 C dyz
92 1.437742 3 C dxz 50 -1.167496 2 C pz
65 -1.107988 2 C dyz 78 -1.087340 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488065D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.748724 3 C s 72 2.403623 3 C s
97 -2.409084 4 H s 107 -2.388563 5 H s
47 -2.188282 2 C s 125 -2.191456 6 C s
126 1.895842 6 C px 92 -1.716587 3 C dxz
93 1.694990 3 C dyy 43 1.592043 2 C s
Vector 180 Occ=0.000000D+00 E= 3.499124D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.671664 3 C dxy 85 -1.345431 3 C dxy
63 1.298824 2 C dxz 80 1.111263 3 C s
97 1.066752 4 H s 107 1.048599 5 H s
92 0.988418 3 C dxz 140 0.879534 6 C dxy
48 0.825563 2 C px 72 -0.782635 3 C s
Vector 181 Occ=0.000000D+00 E= 3.558295D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.672418 4 H s 107 -3.686146 5 H s
51 2.876514 2 C s 129 -2.873534 6 C s
75 2.554413 3 C pz 92 -2.201159 3 C dxz
47 -2.050295 2 C s 125 2.050102 6 C s
93 -1.965250 3 C dyy 79 1.826319 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.584971D+00
MO Center= -3.1D-01, 5.4D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 3.026346 10 H s 193 2.359475 9 H s
95 -2.252510 3 C dzz 94 2.194803 3 C dyz
47 1.969353 2 C s 141 -1.967828 6 C dxz
72 -1.939253 3 C s 76 1.913774 3 C s
48 1.875397 2 C px 143 -1.873493 6 C dyz
Vector 183 Occ=0.000000D+00 E= 3.586928D+00
MO Center= -3.2D-01, 3.3D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.377415 6 C s 51 3.107650 2 C s
125 2.653424 6 C s 193 2.215403 9 H s
47 -2.046362 2 C s 61 -1.597948 2 C dxx
63 -1.479022 2 C dxz 44 1.324104 2 C px
140 1.277821 6 C dxy 141 1.147878 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.679112D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.260375 3 C s 51 -4.659006 2 C s
129 -4.644142 6 C s 98 -1.110521 4 H s
108 -1.108456 5 H s 122 -1.084026 6 C px
91 -0.989148 3 C dxy 130 0.987982 6 C px
74 0.904618 3 C py 126 -0.861020 6 C px
Vector 185 Occ=0.000000D+00 E= 3.716447D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.395852 2 C s 129 -2.400287 6 C s
52 1.318302 2 C px 48 1.246114 2 C px
125 -1.083797 6 C s 47 1.078082 2 C s
128 1.080370 6 C pz 6 -0.996333 1 Cl s
150 0.994512 7 Cl s 131 0.932598 6 C py
Vector 186 Occ=0.000000D+00 E= 3.773933D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.162095 3 C s 129 -1.971867 6 C s
51 -1.953814 2 C s 76 1.685069 3 C s
125 -0.998094 6 C s 47 -0.984178 2 C s
22 0.650149 1 Cl s 166 0.653249 7 Cl s
48 -0.608500 2 C px 57 -0.588798 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.780395D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.902523 2 C s 125 -0.884191 6 C s
141 -0.688551 6 C dxz 62 0.670140 2 C dxy
79 -0.562145 3 C pz 140 -0.526104 6 C dxy
6 -0.499080 1 Cl s 150 0.499298 7 Cl s
64 -0.466922 2 C dyy 124 -0.467384 6 C pz
Vector 188 Occ=0.000000D+00 E= 3.828626D+00
MO Center= -6.3D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.334499 3 C s 51 -2.493804 2 C s
129 -2.497729 6 C s 76 -1.761947 3 C s
78 1.155740 3 C py 97 -1.094970 4 H s
107 -1.095020 5 H s 72 1.039169 3 C s
108 -0.953114 5 H s 98 -0.938935 4 H s
Vector 189 Occ=0.000000D+00 E= 3.845043D+00
MO Center= -8.2D-01, 1.1D+00, 7.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.412248 3 C pz 193 -1.215345 9 H s
203 1.212758 10 H s 79 1.121170 3 C pz
98 1.121362 4 H s 108 -1.103637 5 H s
78 -1.092081 3 C py 47 -0.993410 2 C s
125 0.992362 6 C s 61 0.980023 2 C dxx
Vector 190 Occ=0.000000D+00 E= 3.876404D+00
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.805411 3 C s 129 -2.338855 6 C s
51 -2.317125 2 C s 97 -0.766699 4 H s
107 -0.760574 5 H s 72 0.735827 3 C s
82 -0.722448 3 C py 214 0.610500 11 H s
184 0.606458 8 H s 6 -0.577636 1 Cl s
Vector 191 Occ=0.000000D+00 E= 3.919432D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.659169 2 C s 129 -2.638168 6 C s
79 -1.586217 3 C pz 49 -1.107721 2 C py
6 1.001372 1 Cl s 150 -0.999187 7 Cl s
47 -0.896160 2 C s 125 0.874432 6 C s
127 -0.857214 6 C py 128 0.804724 6 C pz
Vector 192 Occ=0.000000D+00 E= 3.942889D+00
MO Center= -3.5D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.430777 2 C s 129 -2.394083 6 C s
50 -1.126755 2 C pz 127 0.925315 6 C py
82 0.834747 3 C py 81 0.827315 3 C px
77 -0.768707 3 C px 98 -0.654908 4 H s
108 0.653228 5 H s 191 0.654647 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.948534D+00
MO Center= -2.8D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.399201 3 C s 50 -1.452976 2 C pz
80 1.285834 3 C s 72 -1.269869 3 C s
127 -1.049892 6 C py 125 -1.027326 6 C s
47 -1.017116 2 C s 6 -0.979128 1 Cl s
150 -0.974733 7 Cl s 93 -0.921351 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.026571D+00
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.392694 2 C s 129 -3.402728 6 C s
193 -1.207299 9 H s 203 1.208386 10 H s
22 -1.161142 1 Cl s 166 1.165068 7 Cl s
77 -1.142499 3 C px 122 -1.045072 6 C px
125 -0.787086 6 C s 47 0.773071 2 C s
Vector 195 Occ=0.000000D+00 E= 4.054053D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.791957 3 C s 47 -3.068355 2 C s
125 -3.045410 6 C s 80 2.895762 3 C s
78 -1.411590 3 C py 51 -1.324940 2 C s
72 -1.309218 3 C s 129 -1.280108 6 C s
48 -1.202823 2 C px 126 1.169055 6 C px
Vector 196 Occ=0.000000D+00 E= 4.083922D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.372355 2 C s 129 -4.372171 6 C s
22 -2.080940 1 Cl s 166 2.079007 7 Cl s
47 1.677720 2 C s 125 -1.685727 6 C s
6 1.174111 1 Cl s 150 -1.178155 7 Cl s
73 -1.085033 3 C px 184 -1.038385 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138164D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.739249 3 C s 76 2.608210 3 C s
72 -1.442652 3 C s 78 -1.353231 3 C py
95 -1.172378 3 C dzz 77 0.988892 3 C px
47 0.940065 2 C s 125 0.941769 6 C s
126 -0.934608 6 C px 61 -0.920029 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.317185D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.902816 1 Cl s 150 5.919027 7 Cl s
51 4.164956 2 C s 129 4.167988 6 C s
22 -4.004600 1 Cl s 166 -4.009812 7 Cl s
5 2.854189 1 Cl s 149 2.862083 7 Cl s
37 -2.267388 1 Cl dzz 179 -2.224912 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.392185D+00
MO Center= 1.9D-01, -2.7D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.690705 1 Cl s 150 -8.553091 7 Cl s
5 4.730545 1 Cl s 149 -4.657082 7 Cl s
32 -3.259836 1 Cl dxx 35 -3.242294 1 Cl dyy
176 3.204734 7 Cl dxx 37 -3.170240 1 Cl dzz
181 3.167631 7 Cl dzz 179 3.147748 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.399408D+00
MO Center= 3.5D-03, 1.7D-02, 3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.677109 7 Cl s 6 6.510304 1 Cl s
149 3.535255 7 Cl s 5 3.444161 1 Cl s
176 -2.494237 7 Cl dxx 32 -2.454730 1 Cl dxx
35 -2.448529 1 Cl dyy 181 -2.453272 7 Cl dzz
179 -2.427335 7 Cl dyy 37 -2.286876 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.634041D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.500758 2 C s 129 -5.527468 6 C s
22 -1.965787 1 Cl s 166 1.967298 7 Cl s
73 1.397616 3 C px 122 1.137507 6 C px
184 -1.016854 8 H s 214 1.019098 11 H s
45 0.992873 2 C py 77 0.968289 3 C px
Vector 202 Occ=0.000000D+00 E= 4.731535D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.592189 3 C s 51 -3.598060 2 C s
129 -3.568066 6 C s 76 -1.931868 3 C s
47 1.451961 2 C s 72 1.455193 3 C s
125 1.454986 6 C s 90 1.165234 3 C dxx
93 0.998789 3 C dyy 95 0.930968 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.858604D+00
MO Center= -1.3D-01, 6.5D-01, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.783327 3 C s 51 -1.485981 2 C s
76 -1.240626 3 C s 72 1.176624 3 C s
129 -1.054662 6 C s 44 -1.024528 2 C px
203 -0.960801 10 H s 95 0.953934 3 C dzz
193 -0.922333 9 H s 93 0.875591 3 C dyy
Vector 204 Occ=0.000000D+00 E= 4.859295D+00
MO Center= -4.6D-01, 1.6D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.215258 6 C s 51 -1.969035 2 C s
52 -1.542092 2 C px 131 -0.999855 6 C py
184 0.963962 8 H s 183 -0.865812 8 H s
214 -0.853078 11 H s 132 -0.834679 6 C pz
213 0.787186 11 H s 44 0.778744 2 C px
Vector 205 Occ=0.000000D+00 E= 4.927767D+00
MO Center= -9.0D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.319645 2 C s 129 -2.326369 6 C s
75 1.240038 3 C pz 82 1.208349 3 C py
97 1.116141 4 H s 107 -1.116262 5 H s
83 -1.099351 3 C pz 98 -1.032983 4 H s
108 1.032237 5 H s 74 -0.882516 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590252D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.378257 2 C s 125 -6.385811 6 C s
43 4.204083 2 C s 121 -4.203625 6 C s
55 -2.260184 2 C dxx 58 -2.266525 2 C dyy
60 -2.270809 2 C dzz 136 2.270925 6 C dyy
138 2.270632 6 C dzz 133 2.257521 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599486D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.213881 2 C s 125 4.223349 6 C s
43 4.073778 2 C s 121 4.079874 6 C s
76 3.452198 3 C s 72 3.250465 3 C s
133 -2.028782 6 C dxx 55 -2.003728 2 C dxx
58 -2.013511 2 C dyy 60 -2.004680 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.676024D+00
MO Center= -5.9D-01, 8.1D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.797243 3 C s 72 5.069233 3 C s
47 -4.139038 2 C s 125 -4.115854 6 C s
87 -2.799314 3 C dyy 89 -2.805144 3 C dzz
84 -2.768532 3 C dxx 95 -2.662356 3 C dzz
93 -2.599567 3 C dyy 90 -2.526065 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415721D+01
MO Center= 2.4D-01, -3.2D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.801854 7 Cl s 6 3.768534 1 Cl s
149 3.419776 7 Cl s 5 3.389491 1 Cl s
147 -2.232551 7 Cl s 3 -2.213057 1 Cl s
170 -1.864348 7 Cl dxx 173 -1.864154 7 Cl dyy
175 -1.864825 7 Cl dzz 26 -1.846094 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416923D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.805370 1 Cl s 150 -3.772044 7 Cl s
5 3.471484 1 Cl s 149 -3.441621 7 Cl s
3 -2.232663 1 Cl s 147 2.213168 7 Cl s
26 -1.872585 1 Cl dxx 29 -1.874573 1 Cl dyy
31 -1.878183 1 Cl dzz 170 1.857731 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.581971D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.102018 1 Cl py 8 2.085352 1 Cl py
156 2.082475 7 Cl pz 153 2.066091 7 Cl pz
14 -1.498671 1 Cl py 159 -1.486137 7 Cl pz
10 -1.211904 1 Cl px 7 -1.202388 1 Cl px
154 -0.972288 7 Cl px 151 -0.964469 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585034D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.348795 1 Cl py 8 2.330692 1 Cl py
156 -1.865416 7 Cl pz 153 -1.851140 7 Cl pz
14 -1.676782 1 Cl py 154 1.436250 7 Cl px
151 1.425089 7 Cl px 159 1.332421 7 Cl pz
157 -1.024658 7 Cl px 17 0.919153 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597896D+01
MO Center= 2.3D-01, -3.2D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.334977 1 Cl px 7 2.319791 1 Cl px
154 1.699918 7 Cl px 13 -1.684572 1 Cl px
151 1.688688 7 Cl px 155 1.596443 7 Cl py
152 1.586173 7 Cl py 157 -1.225051 7 Cl px
129 1.181782 6 C s 51 -1.174901 2 C s
Vector 214 Occ=0.000000D+00 E= 2.601046D+01
MO Center= 2.3D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.111304 3 C s 10 2.088831 1 Cl px
7 2.075759 1 Cl px 154 -2.059606 7 Cl px
151 -2.046543 7 Cl px 13 -1.509494 1 Cl px
157 1.486477 7 Cl px 155 -1.258250 7 Cl py
152 -1.250471 7 Cl py 11 1.230591 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695688D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.484845 1 Cl pz 12 2.478122 1 Cl pz
152 1.972302 7 Cl py 155 1.966864 7 Cl py
15 -1.942738 1 Cl pz 158 -1.543480 7 Cl py
18 1.458559 1 Cl pz 153 -1.265993 7 Cl pz
156 -1.262467 7 Cl pz 76 -1.219711 3 C s
Vector 216 Occ=0.000000D+00 E= 2.726262D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538290 1 Cl pz 12 2.525554 1 Cl pz
47 -2.235729 2 C s 125 2.234584 6 C s
15 -2.011413 1 Cl pz 152 -1.828243 7 Cl py
155 -1.818777 7 Cl py 18 1.548788 1 Cl pz
158 1.452523 7 Cl py 153 1.421840 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.478265D+01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.004966 3 C s 47 3.891008 2 C s
125 3.905444 6 C s 72 3.832400 3 C s
43 3.299046 2 C s 121 3.304341 6 C s
68 -2.917222 3 C s 39 -2.423221 2 C s
117 -2.428898 6 C s 80 -2.069000 3 C s
Vector 218 Occ=0.000000D+00 E= 3.494471D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.508196 2 C s 125 -7.505769 6 C s
43 3.526889 2 C s 121 -3.522016 6 C s
39 -3.191401 2 C s 117 3.188789 6 C s
61 -2.465496 2 C dxx 142 2.404644 6 C dyy
66 -2.272416 2 C dzz 144 2.242703 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549521D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.659002 3 C s 47 -5.963163 2 C s
125 -5.955089 6 C s 72 3.537208 3 C s
68 -3.480116 3 C s 80 2.793053 3 C s
95 -2.698222 3 C dzz 93 -2.618264 3 C dyy
90 -2.551689 3 C dxx 87 -2.133199 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211378D+02
MO Center= 2.4D-01, -3.2D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.407299 7 Cl s 2 1.391372 1 Cl s
147 -1.255666 7 Cl s 3 -1.241452 1 Cl s
145 -1.105986 7 Cl s 1 -1.093469 1 Cl s
150 0.856798 7 Cl s 6 0.847110 1 Cl s
149 0.766079 7 Cl s 5 0.757283 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211478D+02
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.407378 1 Cl s 146 -1.391451 7 Cl s
3 -1.256050 1 Cl s 147 1.241839 7 Cl s
1 -1.106002 1 Cl s 145 1.093486 7 Cl s
6 0.855448 1 Cl s 150 -0.845715 7 Cl s
5 0.777554 1 Cl s 149 -0.768886 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019711D+02
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019710D+02
MO Center= -8.8D-01, -6.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050165D+01
MO Center= 8.1D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565140 6 C s 117 0.455333 6 C s
125 0.057923 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050151D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565140 2 C s 39 0.455331 2 C s
47 0.057852 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044552D+01
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455102 3 C s
76 0.064693 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778348D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609965 7 Cl s 147 0.503227 7 Cl s
146 -0.328073 7 Cl s 145 -0.121794 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778255D+00
MO Center= -8.8D-01, -7.0D-03, -1.9D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609965 1 Cl s 3 0.503227 1 Cl s
2 -0.328073 1 Cl s 1 -0.121794 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513786D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 1.000832 7 Cl py 153 -0.617443 7 Cl pz
151 -0.364378 7 Cl px 155 0.268731 7 Cl py
156 -0.165789 7 Cl pz 154 -0.097839 7 Cl px
158 0.043820 7 Cl py 159 -0.027022 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513691D+00
MO Center= -8.8D-01, -6.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191800 1 Cl pz 12 0.320008 1 Cl pz
7 -0.288834 1 Cl px 8 -0.108896 1 Cl py
10 -0.077554 1 Cl px 15 0.052171 1 Cl pz
11 -0.029239 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505835D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043565 7 Cl pz 152 0.653139 7 Cl py
156 0.280181 7 Cl pz 155 0.175358 7 Cl py
159 0.045435 7 Cl pz 158 0.028432 7 Cl py
151 0.025647 7 Cl px
Vector 11 Occ=1.000000D+00 E=-7.505743D+00
MO Center= -8.8D-01, -6.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.009909 1 Cl px 8 -0.680459 1 Cl py
10 0.271144 1 Cl px 9 0.182581 1 Cl pz
11 -0.182695 1 Cl py 12 0.049019 1 Cl pz
13 0.043957 1 Cl px 14 -0.029642 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504242D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.176281 7 Cl px 154 0.315752 7 Cl px
152 0.296105 7 Cl py 153 -0.214211 7 Cl pz
155 0.079484 7 Cl py 156 -0.057503 7 Cl pz
157 0.050349 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.504149D+00
MO Center= -8.8D-01, -6.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.020786 1 Cl py 7 0.642785 1 Cl px
11 0.274013 1 Cl py 9 0.249047 1 Cl pz
10 0.172543 1 Cl px 12 0.066852 1 Cl pz
14 0.043711 1 Cl py 13 0.027491 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.127320D+00
MO Center= -4.8D-02, 6.9D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.364979 1 Cl s 149 0.365689 7 Cl s
43 0.205300 2 C s 121 0.205601 6 C s
4 -0.199904 1 Cl s 148 -0.200282 7 Cl s
72 0.162069 3 C s 6 0.113504 1 Cl s
150 0.113696 7 Cl s 3 -0.108833 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099545D+00
MO Center= 9.0D-02, -1.2D-01, -8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.450304 1 Cl s 149 -0.450043 7 Cl s
4 -0.246494 1 Cl s 148 0.246349 7 Cl s
43 0.169928 2 C s 121 -0.169501 6 C s
6 0.148129 1 Cl s 150 -0.148054 7 Cl s
3 -0.134266 1 Cl s 147 0.134186 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.948336D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.342403 1 Cl s 149 0.342039 7 Cl s
72 -0.326033 3 C s 4 -0.185605 1 Cl s
148 -0.185402 7 Cl s 43 -0.150001 2 C s
121 -0.150241 6 C s 6 0.128215 1 Cl s
150 0.128067 7 Cl s 68 0.118468 3 C s
Vector 17 Occ=1.000000D+00 E=-9.005490D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.314058 2 C s 121 -0.313938 6 C s
5 -0.257382 1 Cl s 149 0.257362 7 Cl s
4 0.139745 1 Cl s 148 -0.139723 7 Cl s
6 -0.116536 1 Cl s 150 0.116493 7 Cl s
39 -0.102767 2 C s 117 0.102722 6 C s
Vector 18 Occ=1.000000D+00 E=-8.194991D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260696 3 C s 43 -0.215041 2 C s
121 -0.215080 6 C s 5 0.174807 1 Cl s
149 0.174857 7 Cl s 76 0.138773 3 C s
6 0.097892 1 Cl s 150 0.097953 7 Cl s
122 -0.095881 6 C px 4 -0.095109 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.177531D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184276 2 C px 80 -0.173617 3 C s
193 -0.145291 9 H s 203 -0.145378 10 H s
40 0.126909 2 C px 123 -0.115199 6 C py
48 0.108397 2 C px 16 0.107045 1 Cl px
124 -0.107418 6 C pz 74 -0.106420 3 C py
Vector 20 Occ=1.000000D+00 E=-7.074740D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.169185 3 C pz 18 -0.151320 1 Cl pz
124 0.131287 6 C pz 51 0.128710 2 C s
129 -0.128476 6 C s 45 -0.126971 2 C py
160 -0.125516 7 Cl px 71 0.116492 3 C pz
97 -0.117057 4 H s 107 0.117023 5 H s
Vector 21 Occ=1.000000D+00 E=-6.655308D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.186908 1 Cl pz 162 0.167346 7 Cl pz
73 0.151435 3 C px 123 0.148193 6 C py
161 -0.142831 7 Cl py 45 -0.130716 2 C py
46 -0.129033 2 C pz 122 -0.124593 6 C px
9 -0.118812 1 Cl pz 150 0.116452 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.475122D-01
MO Center= 5.9D-02, -8.1D-02, -5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.261255 1 Cl pz 161 0.248358 7 Cl py
9 -0.164788 1 Cl pz 152 -0.155989 7 Cl py
124 0.149816 6 C pz 46 -0.144492 2 C pz
160 -0.121996 7 Cl px 15 0.121071 1 Cl pz
6 -0.120223 1 Cl s 45 0.119590 2 C py
Vector 23 Occ=1.000000D+00 E=-6.243284D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197126 2 C px 122 0.159377 6 C px
16 0.157762 1 Cl px 48 0.158332 2 C px
73 -0.135845 3 C px 40 0.130723 2 C px
193 -0.131311 9 H s 203 0.131153 10 H s
160 0.128678 7 Cl px 118 0.104458 6 C px
Vector 24 Occ=1.000000D+00 E=-6.045477D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203373 7 Cl pz 17 0.183217 1 Cl py
74 -0.146894 3 C py 18 -0.132934 1 Cl pz
153 -0.125604 7 Cl pz 97 -0.122756 4 H s
107 -0.122632 5 H s 78 -0.117213 3 C py
45 0.114602 2 C py 8 -0.111943 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.804346D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192673 1 Cl pz 75 0.186488 3 C pz
161 -0.184137 7 Cl py 97 -0.171466 4 H s
107 0.171415 5 H s 51 -0.150388 2 C s
129 0.150402 6 C s 79 0.140474 3 C pz
74 -0.138329 3 C py 71 0.128863 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.389656D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.418529 3 C s 160 0.382285 7 Cl px
17 -0.292424 1 Cl py 16 -0.238870 1 Cl px
163 0.230665 7 Cl px 151 -0.228230 7 Cl px
8 0.174662 1 Cl py 20 -0.173813 1 Cl py
157 0.170967 7 Cl px 19 -0.148953 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.265102D-01
MO Center= 7.6D-02, -1.1D-01, -7.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357302 7 Cl px 17 0.286029 1 Cl py
16 0.243925 1 Cl px 163 0.219877 7 Cl px
151 -0.213366 7 Cl px 20 0.174866 1 Cl py
8 -0.170154 1 Cl py 157 0.160643 7 Cl px
19 0.152083 1 Cl px 7 -0.145693 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.042248D-01
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.337138 7 Cl pz 16 0.275969 1 Cl px
17 -0.275300 1 Cl py 165 0.212590 7 Cl pz
153 -0.202620 7 Cl pz 161 0.188160 7 Cl py
19 0.176988 1 Cl px 20 -0.167551 1 Cl py
7 -0.165176 1 Cl px 8 0.164013 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.515507D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.319872 7 Cl pz 80 -0.304419 3 C s
16 0.299298 1 Cl px 17 -0.220549 1 Cl py
165 -0.205873 7 Cl pz 161 -0.196263 7 Cl py
19 0.195187 1 Cl px 153 0.189423 7 Cl pz
7 -0.178156 1 Cl px 20 -0.141398 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.733323D-01
MO Center= -5.1D-03, 7.9D-03, 5.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.834484 2 C s 129 1.837912 6 C s
80 -1.403946 3 C s 22 -1.168094 1 Cl s
166 -1.170272 7 Cl s 47 0.789321 2 C s
125 0.789519 6 C s 54 -0.485196 2 C pz
131 -0.469419 6 C py 21 -0.406713 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.658512D-01
MO Center= -5.3D-03, 8.0D-03, 5.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.174822 2 C s 129 -1.176000 6 C s
22 -1.042921 1 Cl s 166 1.044723 7 Cl s
54 -0.506196 2 C pz 25 -0.396439 1 Cl pz
47 0.384561 2 C s 125 -0.384799 6 C s
131 0.375971 6 C py 21 -0.372256 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.434593D-01
MO Center= -1.0D-01, 1.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.083721 3 C s 76 0.839493 3 C s
185 -0.776981 8 H s 215 -0.778264 11 H s
53 -0.517995 2 C py 195 -0.511000 9 H s
205 -0.512820 10 H s 22 0.466926 1 Cl s
166 0.467834 7 Cl s 131 0.417458 6 C py
Vector 33 Occ=0.000000D+00 E=-1.175206D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.044709 4 H s 109 -1.035877 5 H s
51 0.845824 2 C s 129 -0.822505 6 C s
185 -0.775860 8 H s 205 0.776966 10 H s
195 -0.768576 9 H s 215 0.757460 11 H s
83 0.714893 3 C pz 98 0.417824 4 H s
Vector 34 Occ=0.000000D+00 E=-1.174027D-01
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.868648 3 C s 129 -1.501031 6 C s
51 -1.488773 2 C s 215 1.187693 11 H s
185 1.175529 8 H s 109 -0.747186 5 H s
99 -0.732024 4 H s 76 0.700333 3 C s
195 -0.623958 9 H s 205 -0.612698 10 H s
Vector 35 Occ=0.000000D+00 E=-1.047002D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.517752 6 C py 195 1.476072 9 H s
205 -1.474957 10 H s 99 1.344151 4 H s
109 -1.345456 5 H s 82 -1.165440 3 C py
54 -1.094431 2 C pz 52 1.052516 2 C px
81 -1.023360 3 C px 22 -0.876183 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.653161D-02
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.197017 3 C s 51 -2.381753 2 C s
129 -2.388611 6 C s 195 1.927261 9 H s
205 1.929998 10 H s 99 -1.381301 4 H s
109 -1.381782 5 H s 53 -0.839378 2 C py
215 -0.820269 11 H s 185 -0.813856 8 H s
Vector 37 Occ=0.000000D+00 E=-8.242185D-02
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.963720 3 C s 51 -10.280919 2 C s
129 -10.283011 6 C s 82 -2.983643 3 C py
130 2.882015 6 C px 52 -2.243224 2 C px
81 2.177114 3 C px 53 -2.145311 2 C py
76 2.100083 3 C s 83 -1.916236 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.458472D-02
MO Center= -9.3D-02, 1.2D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.460260 8 H s 215 -2.459943 11 H s
195 -1.348957 9 H s 205 1.343785 10 H s
99 1.272546 4 H s 109 -1.270245 5 H s
132 -1.052545 6 C pz 54 -1.013869 2 C pz
82 -0.616095 3 C py 83 0.616681 3 C pz
Vector 39 Occ=0.000000D+00 E=-6.093183D-02
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.935706 2 C s 129 -4.913030 6 C s
130 2.724672 6 C px 53 2.244548 2 C py
52 1.866459 2 C px 83 1.813719 3 C pz
99 1.589850 4 H s 109 -1.588348 5 H s
22 -1.309864 1 Cl s 166 1.306456 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.052301D-02
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.435095 3 C s 22 -2.606680 1 Cl s
166 -2.615553 7 Cl s 129 1.642815 6 C s
51 1.628193 2 C s 54 -1.607637 2 C pz
82 -1.543444 3 C py 131 -1.405864 6 C py
25 -1.193642 1 Cl pz 81 1.132499 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054443D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.453493 2 C s 129 -4.458104 6 C s
22 -2.568847 1 Cl s 166 2.544271 7 Cl s
99 -2.455939 4 H s 109 2.458905 5 H s
81 -2.039600 3 C px 131 2.028711 6 C py
83 -2.008768 3 C pz 185 -1.999464 8 H s
Vector 42 Occ=0.000000D+00 E=-3.340053D-02
MO Center= 5.5D-01, -7.5D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.215764 3 C s 166 -1.721661 7 Cl s
22 -1.703147 1 Cl s 51 -1.645064 2 C s
129 -1.570710 6 C s 25 -1.409118 1 Cl pz
167 1.327440 7 Cl px 195 1.052799 9 H s
205 1.050613 10 H s 52 0.860226 2 C px
Vector 43 Occ=0.000000D+00 E=-2.792062D-02
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.729483 3 C s 51 -8.774594 2 C s
129 -8.665632 6 C s 130 3.566159 6 C px
82 -2.588481 3 C py 54 -2.272563 2 C pz
52 -2.107053 2 C px 53 -2.063690 2 C py
81 1.861459 3 C px 76 1.707732 3 C s
Vector 44 Occ=0.000000D+00 E=-2.646555D-02
MO Center= 3.5D-01, -4.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.193999 6 C s 51 10.097491 2 C s
81 4.516271 3 C px 130 3.348614 6 C px
53 3.256803 2 C py 83 2.176609 3 C pz
82 1.867452 3 C py 54 1.641327 2 C pz
25 -1.337709 1 Cl pz 185 1.221620 8 H s
Vector 45 Occ=0.000000D+00 E=-1.401236D-02
MO Center= -7.9D-01, 1.1D+00, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.825881 3 C s 51 -3.260908 2 C s
129 -3.244524 6 C s 76 -1.768291 3 C s
22 1.728143 1 Cl s 166 1.735119 7 Cl s
82 -1.554588 3 C py 131 1.341474 6 C py
99 -1.300422 4 H s 109 -1.296252 5 H s
Vector 46 Occ=0.000000D+00 E=-9.899944D-03
MO Center= -2.6D-01, 3.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.362082 2 C s 129 -3.194909 6 C s
53 2.217394 2 C py 132 -1.949879 6 C pz
22 -1.765627 1 Cl s 166 1.762633 7 Cl s
131 1.546605 6 C py 54 -1.519485 2 C pz
83 1.475385 3 C pz 130 1.267102 6 C px
Vector 47 Occ=0.000000D+00 E=-9.017186D-03
MO Center= 7.8D-02, -1.0D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.269961 2 C s 129 -3.088917 6 C s
81 1.955580 3 C px 53 1.858236 2 C py
132 -1.758524 6 C pz 169 1.394512 7 Cl pz
82 1.340064 3 C py 24 -1.316285 1 Cl py
22 -1.086363 1 Cl s 166 1.079210 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.062434D-03
MO Center= 8.3D-02, -1.1D-01, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.828187 3 C s 129 -9.864687 6 C s
51 -9.797783 2 C s 82 -2.053458 3 C py
205 1.877528 10 H s 195 1.852526 9 H s
81 1.531881 3 C px 83 -1.302866 3 C pz
130 1.202108 6 C px 99 -1.169795 4 H s
Vector 49 Occ=0.000000D+00 E= 7.658254D-03
MO Center= -3.2D-01, 4.5D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.606553 2 C s 129 -13.666614 6 C s
83 3.865673 3 C pz 81 3.529175 3 C px
22 -3.339999 1 Cl s 166 3.340656 7 Cl s
205 2.705296 10 H s 215 2.712043 11 H s
185 -2.688664 8 H s 195 -2.690507 9 H s
Vector 50 Occ=0.000000D+00 E= 9.511334D-03
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.957308 2 C s 129 10.822356 6 C s
80 -7.545072 3 C s 82 3.451569 3 C py
81 -2.501556 3 C px 132 -2.376995 6 C pz
185 -2.292505 8 H s 215 -2.275341 11 H s
83 2.242343 3 C pz 195 -2.091210 9 H s
Vector 51 Occ=0.000000D+00 E= 1.332306D-02
MO Center= -6.8D-01, 9.2D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.089416 2 C s 129 -20.160375 6 C s
52 8.975928 2 C px 22 -7.634094 1 Cl s
166 7.632727 7 Cl s 195 7.635455 9 H s
205 -7.615732 10 H s 131 7.310847 6 C py
130 5.084612 6 C px 185 -4.736307 8 H s
Vector 52 Occ=0.000000D+00 E= 1.486145D-02
MO Center= -5.7D-01, 7.8D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.731820 3 C s 51 -5.385225 2 C s
129 -5.410535 6 C s 185 4.111076 8 H s
215 4.111090 11 H s 99 -3.488752 4 H s
109 -3.491794 5 H s 52 -2.806197 2 C px
132 2.680314 6 C pz 205 -2.224551 10 H s
Vector 53 Occ=0.000000D+00 E= 2.693291D-02
MO Center= -1.1D+00, 1.4D+00, 9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.665964 6 C s 51 11.377987 2 C s
81 6.535098 3 C px 99 -5.805667 4 H s
109 5.805794 5 H s 82 5.216777 3 C py
205 3.898661 10 H s 195 -3.835362 9 H s
53 3.362732 2 C py 185 3.338398 8 H s
Vector 54 Occ=0.000000D+00 E= 2.813734D-02
MO Center= 3.8D-01, -4.9D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.342878 2 C s 129 4.505628 6 C s
80 4.381734 3 C s 215 -4.312843 11 H s
185 -4.150741 8 H s 76 2.989740 3 C s
130 2.721772 6 C px 52 -2.114861 2 C px
168 -2.089742 7 Cl py 23 1.991809 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.930702D-02
MO Center= -2.2D-02, 3.0D-02, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.242581 3 C pz 185 5.676283 8 H s
215 -5.682567 11 H s 53 4.440415 2 C py
99 4.086653 4 H s 109 -4.077398 5 H s
130 3.482730 6 C px 81 3.268177 3 C px
51 2.784463 2 C s 132 -2.784831 6 C pz
Vector 56 Occ=0.000000D+00 E= 4.037044D-02
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.482113 3 C pz 132 -5.907324 6 C pz
99 5.757147 4 H s 109 -5.735575 5 H s
185 5.619725 8 H s 215 -5.620988 11 H s
52 -4.550333 2 C px 82 -4.014180 3 C py
53 3.702358 2 C py 81 2.856314 3 C px
Vector 57 Occ=0.000000D+00 E= 4.649337D-02
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.731425 3 C s 51 -13.830466 2 C s
129 -13.753423 6 C s 195 6.116483 9 H s
205 6.142849 10 H s 109 -4.542681 5 H s
99 -4.504260 4 H s 53 -4.200884 2 C py
132 -3.389660 6 C pz 215 -3.398210 11 H s
Vector 58 Occ=0.000000D+00 E= 5.173465D-02
MO Center= 4.0D-02, -5.7D-02, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.411830 1 Cl s 166 -10.395660 7 Cl s
54 8.083724 2 C pz 81 5.736753 3 C px
82 5.510627 3 C py 131 -5.220178 6 C py
130 4.614333 6 C px 132 4.199004 6 C pz
25 3.153746 1 Cl pz 185 -3.161489 8 H s
Vector 59 Occ=0.000000D+00 E= 7.871017D-02
MO Center= -4.5D-01, 6.1D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.208817 3 C s 129 -22.295440 6 C s
51 -22.146593 2 C s 130 9.610271 6 C px
82 -8.779998 3 C py 54 -7.634090 2 C pz
81 6.454324 3 C px 22 -5.992885 1 Cl s
166 -5.984701 7 Cl s 53 -5.810460 2 C py
Vector 60 Occ=0.000000D+00 E= 8.332646D-02
MO Center= -8.4D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.300818 6 C s 51 18.971151 2 C s
80 -17.479903 3 C s 22 -14.929389 1 Cl s
166 -14.988421 7 Cl s 131 -5.922526 6 C py
52 5.119968 2 C px 25 -4.611186 1 Cl pz
54 -3.194325 2 C pz 169 2.993265 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.166591D-02
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.655690 2 C s 129 -29.576166 6 C s
81 12.376019 3 C px 130 9.776184 6 C px
53 8.069030 2 C py 82 6.851998 3 C py
22 -5.944898 1 Cl s 166 5.925142 7 Cl s
52 5.336861 2 C px 83 3.451066 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.059120D-01
MO Center= 2.9D-02, -2.6D-02, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.337915 6 C s 51 -14.851529 2 C s
52 -10.548155 2 C px 131 -7.978465 6 C py
195 -5.998075 9 H s 205 5.891365 10 H s
130 -5.444918 6 C px 215 -5.039692 11 H s
83 -4.879495 3 C pz 185 4.824148 8 H s
Vector 63 Occ=0.000000D+00 E= 1.083960D-01
MO Center= -3.4D-02, 4.6D-02, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.938251 2 C s 129 32.267012 6 C s
80 -27.103003 3 C s 22 -11.808235 1 Cl s
166 -11.770004 7 Cl s 76 -7.045083 3 C s
185 -4.418829 8 H s 215 -4.226450 11 H s
184 -3.898733 8 H s 214 -3.801471 11 H s
Vector 64 Occ=0.000000D+00 E= 1.476249D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 55.840942 2 C s 129 -55.604660 6 C s
22 -20.098249 1 Cl s 166 20.125348 7 Cl s
81 9.692526 3 C px 52 8.473950 2 C px
131 8.372365 6 C py 130 6.527740 6 C px
53 5.734487 2 C py 25 -4.933230 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.645703D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 49.515673 3 C s 129 -11.827277 6 C s
51 -11.430816 2 C s 22 -10.479946 1 Cl s
166 -10.338535 7 Cl s 82 -6.152912 3 C py
54 -5.405633 2 C pz 98 -5.210156 4 H s
108 -5.187213 5 H s 81 4.561359 3 C px
Vector 66 Occ=0.000000D+00 E= 1.961046D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.682848 3 C s 51 4.187858 2 C s
129 4.120038 6 C s 72 -3.081563 3 C s
82 2.360247 3 C py 80 -2.306689 3 C s
98 -1.998957 4 H s 108 -1.992797 5 H s
81 -1.709210 3 C px 47 -1.673132 2 C s
Vector 67 Occ=0.000000D+00 E= 2.074711D-01
MO Center= 7.6D-03, -7.0D-03, -7.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.492427 3 C s 166 -2.728425 7 Cl s
22 -2.657934 1 Cl s 54 -1.756167 2 C pz
82 -1.723576 3 C py 125 -1.577562 6 C s
47 -1.543384 2 C s 81 1.240483 3 C px
83 -1.132739 3 C pz 132 1.108003 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.272281D-01
MO Center= -1.7D-02, 2.9D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.570939 2 C s 125 -5.545924 6 C s
150 2.525583 7 Cl s 6 -2.507155 1 Cl s
52 -2.342295 2 C px 43 -1.845043 2 C s
121 1.836894 6 C s 131 -1.589425 6 C py
81 1.513397 3 C px 21 -1.453780 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.361585D-01
MO Center= -7.6D-03, 2.7D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.152087 3 C s 22 -7.018102 1 Cl s
166 -7.035750 7 Cl s 51 6.669965 2 C s
129 6.562232 6 C s 131 -4.993721 6 C py
52 4.948961 2 C px 76 3.594438 3 C s
214 -3.435830 11 H s 184 -3.398925 8 H s
Vector 70 Occ=0.000000D+00 E= 2.382409D-01
MO Center= -2.3D-01, 2.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.885297 2 C s 82 5.753821 3 C py
83 -5.448201 3 C pz 109 4.381022 5 H s
99 -4.291256 4 H s 129 -4.015147 6 C s
131 -3.683994 6 C py 81 3.053723 3 C px
195 -2.874506 9 H s 52 -2.810465 2 C px
Vector 71 Occ=0.000000D+00 E= 2.388659D-01
MO Center= -9.0D-02, 2.1D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 19.055661 6 C s 51 18.535536 2 C s
22 -7.876503 1 Cl s 166 -7.772881 7 Cl s
80 -5.905968 3 C s 47 4.433285 2 C s
125 4.401152 6 C s 204 -3.998025 10 H s
194 -3.764169 9 H s 205 -3.304129 10 H s
Vector 72 Occ=0.000000D+00 E= 2.399933D-01
MO Center= 9.8D-02, -2.0D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.417046 6 C s 51 -6.487425 2 C s
52 -6.079157 2 C px 131 -4.073226 6 C py
130 -3.867044 6 C px 195 -3.663593 9 H s
205 3.482443 10 H s 132 -2.419207 6 C pz
6 1.851890 1 Cl s 150 -1.786709 7 Cl s
Vector 73 Occ=0.000000D+00 E= 2.613430D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.941388 6 C s 51 7.866865 2 C s
132 5.597720 6 C pz 52 5.492988 2 C px
83 -5.303754 3 C pz 185 -5.147212 8 H s
215 5.162805 11 H s 125 -3.622264 6 C s
47 3.595087 2 C s 131 3.358891 6 C py
Vector 74 Occ=0.000000D+00 E= 2.710620D-01
MO Center= 1.8D-02, -2.1D-02, -3.8D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.171214 3 C s 51 -12.801894 2 C s
129 -12.810555 6 C s 76 -8.055087 3 C s
47 6.489014 2 C s 125 6.496635 6 C s
130 3.437284 6 C px 82 -2.435600 3 C py
53 -2.320258 2 C py 52 -2.187241 2 C px
Vector 75 Occ=0.000000D+00 E= 2.811054D-01
MO Center= 3.3D-02, -4.4D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.615729 6 C s 51 10.546422 2 C s
83 -5.804312 3 C pz 99 -4.830884 4 H s
109 4.826216 5 H s 52 4.738421 2 C px
82 4.375029 3 C py 22 -3.803447 1 Cl s
166 3.797245 7 Cl s 185 -3.743423 8 H s
Vector 76 Occ=0.000000D+00 E= 2.871640D-01
MO Center= -1.9D-01, 2.6D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.469564 3 C s 129 -4.860748 6 C s
51 -4.760910 2 C s 76 -3.373119 3 C s
82 -2.487618 3 C py 81 1.830393 3 C px
6 -1.722867 1 Cl s 150 -1.713472 7 Cl s
83 -1.623601 3 C pz 22 -1.542753 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.018163D-01
MO Center= -8.9D-03, 1.5D-02, 1.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.715324 2 C s 129 -19.737202 6 C s
81 4.912943 3 C px 166 4.367798 7 Cl s
22 -4.337516 1 Cl s 52 4.226609 2 C px
130 3.902743 6 C px 82 3.019046 3 C py
184 -2.338857 8 H s 214 2.348475 11 H s
Vector 78 Occ=0.000000D+00 E= 3.147100D-01
MO Center= 5.2D-02, -6.7D-02, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.801488 3 C s 51 -8.600012 2 C s
129 -8.578112 6 C s 47 -4.947438 2 C s
125 -4.964078 6 C s 76 -2.870790 3 C s
130 2.224615 6 C px 164 1.778900 7 Cl py
53 -1.729390 2 C py 82 -1.679586 3 C py
Vector 79 Occ=0.000000D+00 E= 3.188700D-01
MO Center= -1.1D-01, 1.6D-01, 9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.887579 2 C s 52 2.863918 2 C px
129 -2.807297 6 C s 205 -2.232353 10 H s
195 2.210655 9 H s 131 1.980123 6 C py
215 1.860915 11 H s 185 -1.848425 8 H s
130 1.576775 6 C px 132 1.398622 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.346826D-01
MO Center= 1.5D-02, -2.3D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.745264 3 C s 22 8.439629 1 Cl s
166 8.428815 7 Cl s 131 4.653933 6 C py
52 -4.225220 2 C px 195 -3.140973 9 H s
205 -3.136138 10 H s 51 -2.567296 2 C s
129 -2.530209 6 C s 184 2.437066 8 H s
Vector 81 Occ=0.000000D+00 E= 3.364082D-01
MO Center= 2.8D-01, -3.9D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.292336 2 C s 129 -3.255414 6 C s
82 1.987441 3 C py 52 -1.973177 2 C px
195 -1.906651 9 H s 205 1.881863 10 H s
166 1.844970 7 Cl s 22 -1.817488 1 Cl s
131 -1.818518 6 C py 99 -1.666802 4 H s
Vector 82 Occ=0.000000D+00 E= 3.420827D-01
MO Center= -2.1D-01, 2.9D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.480440 3 C s 51 -13.900652 2 C s
129 -13.891331 6 C s 166 5.820719 7 Cl s
22 5.746982 1 Cl s 130 2.719769 6 C px
52 -2.551625 2 C px 53 -1.836578 2 C py
167 -1.733579 7 Cl px 131 1.590740 6 C py
Vector 83 Occ=0.000000D+00 E= 3.467851D-01
MO Center= -2.0D-01, 2.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.883252 2 C s 125 -6.893022 6 C s
22 -5.434824 1 Cl s 166 5.345807 7 Cl s
82 -4.136540 3 C py 81 -3.674063 3 C px
131 3.347854 6 C py 54 -2.928310 2 C pz
99 2.843715 4 H s 109 -2.816498 5 H s
Vector 84 Occ=0.000000D+00 E= 3.882777D-01
MO Center= -4.2D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.932126 3 C s 129 -6.463791 6 C s
51 -6.416410 2 C s 76 3.856463 3 C s
22 -3.349305 1 Cl s 166 -3.336662 7 Cl s
47 3.012278 2 C s 125 2.969396 6 C s
205 2.609004 10 H s 195 2.594967 9 H s
Vector 85 Occ=0.000000D+00 E= 3.939346D-01
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.353936 2 C s 125 -7.368188 6 C s
51 4.642057 2 C s 129 -4.546666 6 C s
194 -3.711986 9 H s 204 3.730101 10 H s
132 -2.575394 6 C pz 6 -2.407645 1 Cl s
150 2.415478 7 Cl s 81 2.133406 3 C px
Vector 86 Occ=0.000000D+00 E= 3.981742D-01
MO Center= -3.2D-02, 5.3D-02, 3.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.238295 3 C s 129 -10.757510 6 C s
51 -10.676305 2 C s 125 -6.416324 6 C s
47 -6.359801 2 C s 76 5.078821 3 C s
130 3.666452 6 C px 53 -3.131503 2 C py
215 -2.938818 11 H s 185 -2.915684 8 H s
Vector 87 Occ=0.000000D+00 E= 4.036179D-01
MO Center= -8.1D-02, 1.0D-01, 6.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.923044 1 Cl s 166 -4.928718 7 Cl s
131 -3.843035 6 C py 47 -3.595277 2 C s
125 3.564995 6 C s 6 -3.443950 1 Cl s
150 3.437314 7 Cl s 52 -2.776344 2 C px
54 2.678143 2 C pz 194 -2.685551 9 H s
Vector 88 Occ=0.000000D+00 E= 4.093265D-01
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.335755 3 C s 47 -3.444018 2 C s
125 -3.445162 6 C s 76 -2.658409 3 C s
99 -2.616594 4 H s 109 -2.610177 5 H s
78 -2.592306 3 C py 51 -2.421971 2 C s
129 -2.433014 6 C s 184 1.933342 8 H s
Vector 89 Occ=0.000000D+00 E= 4.304047D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.832402 2 C s 129 -6.810625 6 C s
52 5.280586 2 C px 131 5.225532 6 C py
82 -4.200629 3 C py 98 3.960830 4 H s
108 -3.970534 5 H s 83 3.300232 3 C pz
79 3.034123 3 C pz 81 -2.859475 3 C px
Vector 90 Occ=0.000000D+00 E= 4.333982D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.054127 1 Cl s 166 8.075619 7 Cl s
47 7.649444 2 C s 125 7.618502 6 C s
80 -7.072711 3 C s 6 -5.427922 1 Cl s
150 -5.401622 7 Cl s 194 -3.033290 9 H s
204 -3.010451 10 H s 82 2.962559 3 C py
Vector 91 Occ=0.000000D+00 E= 4.424042D-01
MO Center= 2.2D-02, -2.9D-02, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.425707 2 C s 129 16.500443 6 C s
80 -15.167214 3 C s 150 -4.230167 7 Cl s
6 -4.193056 1 Cl s 47 4.103898 2 C s
125 4.080423 6 C s 76 -3.864627 3 C s
184 -3.246572 8 H s 214 -3.257060 11 H s
Vector 92 Occ=0.000000D+00 E= 4.690045D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.290199 2 C s 125 -7.321539 6 C s
77 5.146967 3 C px 6 4.939274 1 Cl s
150 -4.929255 7 Cl s 22 -4.665668 1 Cl s
166 4.671893 7 Cl s 83 -4.588761 3 C pz
130 -4.416001 6 C px 126 3.515032 6 C px
Vector 93 Occ=0.000000D+00 E= 4.818469D-01
MO Center= -6.5D-01, 8.9D-01, 5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 42.433181 3 C s 76 19.525150 3 C s
51 -17.106552 2 C s 129 -16.207587 6 C s
47 -8.548398 2 C s 125 -8.253467 6 C s
108 -6.841484 5 H s 98 -6.774023 4 H s
82 -4.372527 3 C py 72 -4.121768 3 C s
Vector 94 Occ=0.000000D+00 E= 4.873814D-01
MO Center= -1.4D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.623259 6 C s 51 35.263211 2 C s
22 -10.023510 1 Cl s 166 9.870143 7 Cl s
125 -9.297045 6 C s 47 9.080567 2 C s
52 8.508034 2 C px 184 -6.739993 8 H s
214 6.714240 11 H s 130 5.871767 6 C px
Vector 95 Occ=0.000000D+00 E= 5.165140D-01
MO Center= -1.3D-01, 1.9D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.343899 7 Cl s 22 11.231058 1 Cl s
129 -10.811024 6 C s 51 -10.470681 2 C s
80 -10.464915 3 C s 54 3.910191 2 C pz
131 3.846670 6 C py 214 3.440589 11 H s
184 3.408978 8 H s 150 -3.056605 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.259523D-01
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.632332 2 C s 129 -19.421008 6 C s
47 -10.353919 2 C s 125 10.368960 6 C s
22 -5.583333 1 Cl s 166 5.488424 7 Cl s
81 4.787622 3 C px 77 -4.056301 3 C px
130 3.712893 6 C px 52 3.241811 2 C px
Vector 97 Occ=0.000000D+00 E= 5.517441D-01
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.240595 3 C s 129 4.129419 6 C s
51 4.037370 2 C s 80 -3.593162 3 C s
126 2.814767 6 C px 47 -2.793883 2 C s
125 -2.785730 6 C s 72 -2.034026 3 C s
6 -1.983181 1 Cl s 150 -1.989095 7 Cl s
Vector 98 Occ=0.000000D+00 E= 5.590788D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.439355 6 C s 51 17.305508 2 C s
22 -7.887617 1 Cl s 166 7.856324 7 Cl s
81 3.139427 3 C px 79 -2.779255 3 C pz
150 -2.699661 7 Cl s 6 2.683384 1 Cl s
83 2.394646 3 C pz 53 2.323135 2 C py
Vector 99 Occ=0.000000D+00 E= 5.768950D-01
MO Center= -6.1D-02, 1.0D-01, 7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.693650 3 C s 51 -17.155691 2 C s
129 -17.092988 6 C s 76 -10.233065 3 C s
82 -3.397103 3 C py 125 3.341948 6 C s
47 3.285467 2 C s 130 3.170302 6 C px
81 2.473117 3 C px 72 2.373795 3 C s
Vector 100 Occ=0.000000D+00 E= 5.976839D-01
MO Center= -4.0D-02, 4.5D-02, 2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.413751 2 C s 125 -3.382664 6 C s
51 -3.298913 2 C s 129 3.125787 6 C s
79 2.044638 3 C pz 52 -1.730588 2 C px
131 -1.339221 6 C py 43 -1.264390 2 C s
121 1.262453 6 C s 48 1.203002 2 C px
Vector 101 Occ=0.000000D+00 E= 6.307734D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.657801 2 C s 129 -4.643566 6 C s
47 -2.411086 2 C s 125 2.365481 6 C s
48 -2.097675 2 C px 150 1.650629 7 Cl s
6 -1.628753 1 Cl s 43 1.404277 2 C s
127 -1.402333 6 C py 121 -1.394028 6 C s
Vector 102 Occ=0.000000D+00 E= 6.443580D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.008587 3 C s 47 -9.334362 2 C s
125 -9.348383 6 C s 51 7.854591 2 C s
129 7.849629 6 C s 80 -6.673047 3 C s
6 3.989839 1 Cl s 150 3.986701 7 Cl s
72 -3.489769 3 C s 22 -3.417467 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.866586D-01
MO Center= 4.9D-02, -6.8D-02, -4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.705822 2 C s 129 -11.697569 6 C s
47 -10.088421 2 C s 125 10.074313 6 C s
6 6.490884 1 Cl s 150 -6.473766 7 Cl s
22 -4.311796 1 Cl s 166 4.313282 7 Cl s
43 2.615038 2 C s 121 -2.610239 6 C s
Vector 104 Occ=0.000000D+00 E= 7.073599D-01
MO Center= 2.9D-02, -3.8D-02, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.381259 3 C s 6 -6.677114 1 Cl s
150 -6.695879 7 Cl s 72 -4.858762 3 C s
51 -4.728366 2 C s 129 -4.740625 6 C s
47 -4.094040 2 C s 125 -4.071476 6 C s
22 3.605985 1 Cl s 166 3.614795 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.875906D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.487687 6 C s 47 5.452540 2 C s
6 -4.627777 1 Cl s 150 4.624460 7 Cl s
83 -3.150229 3 C pz 126 2.225948 6 C px
82 2.185509 3 C py 48 2.156399 2 C px
49 2.082791 2 C py 127 1.996246 6 C py
Vector 106 Occ=0.000000D+00 E= 8.107593D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.520687 3 C s 47 -5.951793 2 C s
125 -5.858999 6 C s 78 -2.522430 3 C py
80 -2.348897 3 C s 126 2.231516 6 C px
77 1.842260 3 C px 79 -1.628401 3 C pz
52 1.598622 2 C px 49 -1.514239 2 C py
Vector 107 Occ=0.000000D+00 E= 8.364916D-01
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.907701 6 C s 47 5.853005 2 C s
51 5.796084 2 C s 129 -5.812464 6 C s
6 -3.598354 1 Cl s 150 3.592631 7 Cl s
52 2.712067 2 C px 184 -1.869835 8 H s
214 1.871527 11 H s 43 -1.762991 2 C s
Vector 108 Occ=0.000000D+00 E= 8.432145D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.408033 3 C s 47 -5.701556 2 C s
125 -5.729534 6 C s 150 2.741932 7 Cl s
6 2.716105 1 Cl s 72 -2.352051 3 C s
51 2.310674 2 C s 78 -2.307267 3 C py
129 2.251067 6 C s 48 -2.218036 2 C px
Vector 109 Occ=0.000000D+00 E= 8.707029D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.732306 2 C px 127 3.507111 6 C py
47 2.817205 2 C s 51 2.825606 2 C s
125 -2.817549 6 C s 129 -2.819489 6 C s
77 -2.269539 3 C px 193 2.199614 9 H s
203 -2.200706 10 H s 78 -2.134716 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891404D-01
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.293605 3 C s 125 -3.859104 6 C s
47 -3.826362 2 C s 76 3.340068 3 C s
51 -2.629076 2 C s 129 -2.607635 6 C s
128 1.893818 6 C pz 49 1.846471 2 C py
72 -1.565273 3 C s 22 -1.462218 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.511912D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.871721 1 Cl s 150 3.885583 7 Cl s
125 -3.814647 6 C s 47 -3.792991 2 C s
128 -2.443050 6 C pz 50 2.082136 2 C pz
121 1.405583 6 C s 43 1.392352 2 C s
61 1.362226 2 C dxx 78 1.285464 3 C py
Vector 112 Occ=0.000000D+00 E= 9.727642D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.920026 2 C s 125 -3.883586 6 C s
127 3.800298 6 C py 51 3.244622 2 C s
129 -3.257576 6 C s 48 3.193733 2 C px
6 -2.786105 1 Cl s 150 2.756884 7 Cl s
77 -2.218620 3 C px 50 -2.092551 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.924457D-01
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.226588 6 C s 51 3.188336 2 C s
77 2.426978 3 C px 128 2.265684 6 C pz
22 -2.019938 1 Cl s 166 2.020219 7 Cl s
78 2.000783 3 C py 50 1.738519 2 C pz
183 -1.694297 8 H s 213 1.687449 11 H s
Vector 114 Occ=0.000000D+00 E= 1.001655D+00
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.600494 6 C s 51 7.548340 2 C s
79 -6.012133 3 C pz 128 4.028382 6 C pz
78 3.639436 3 C py 125 -2.695058 6 C s
47 2.663116 2 C s 50 2.674365 2 C pz
98 -2.607468 4 H s 108 2.590120 5 H s
Vector 115 Occ=0.000000D+00 E= 1.009212D+00
MO Center= -3.3D-01, 4.4D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.419165 3 C s 125 3.799400 6 C s
47 3.759184 2 C s 6 -3.385511 1 Cl s
150 -3.398854 7 Cl s 51 -2.380710 2 C s
129 -2.286596 6 C s 61 -1.645571 2 C dxx
121 -1.602859 6 C s 43 -1.587908 2 C s
Vector 116 Occ=0.000000D+00 E= 1.022695D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.673601 3 C s 51 -6.011740 2 C s
129 -5.987838 6 C s 47 -5.856222 2 C s
125 -5.838073 6 C s 80 4.850423 3 C s
78 -2.566819 3 C py 48 -2.375566 2 C px
22 2.341574 1 Cl s 166 2.335053 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.077026D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.371034 6 C s 47 6.255832 2 C s
80 -3.734937 3 C s 76 -3.512549 3 C s
126 -2.994779 6 C px 50 2.858912 2 C pz
22 2.390546 1 Cl s 166 2.360936 7 Cl s
72 -2.022011 3 C s 61 -1.874059 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080538D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.473714 2 C s 125 -6.374064 6 C s
77 2.563567 3 C px 51 2.373562 2 C s
129 -2.369175 6 C s 126 2.304546 6 C px
65 2.228407 2 C dyz 131 2.020389 6 C py
48 1.993504 2 C px 52 1.930805 2 C px
Vector 119 Occ=0.000000D+00 E= 1.105505D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.792931 2 C s 125 -7.782910 6 C s
43 -3.082670 2 C s 121 3.078707 6 C s
131 2.764774 6 C py 48 2.676086 2 C px
52 2.677070 2 C px 64 -2.536014 2 C dyy
126 2.272661 6 C px 194 2.172722 9 H s
Vector 120 Occ=0.000000D+00 E= 1.119195D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.546645 3 C s 126 3.031459 6 C px
95 2.908197 3 C dzz 49 -2.567667 2 C py
22 -2.360904 1 Cl s 166 -2.362058 7 Cl s
93 2.061493 3 C dyy 76 -1.991566 3 C s
47 -1.975328 2 C s 125 -1.981120 6 C s
Vector 121 Occ=0.000000D+00 E= 1.123567D+00
MO Center= -4.3D-01, 6.0D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.993960 3 C s 78 -3.047590 3 C py
76 2.617711 3 C s 63 -2.499041 2 C dxz
77 2.219589 3 C px 139 -2.056181 6 C dxx
150 -2.009311 7 Cl s 6 -1.993319 1 Cl s
79 -1.966260 3 C pz 22 -1.827119 1 Cl s
Vector 122 Occ=0.000000D+00 E= 1.142570D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.988426 2 C s 129 -7.952104 6 C s
6 -3.464994 1 Cl s 150 3.453871 7 Cl s
126 -3.306179 6 C px 50 -2.861226 2 C pz
49 -1.960253 2 C py 130 1.946098 6 C px
52 1.825302 2 C px 83 1.818605 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.193812D+00
MO Center= -6.1D-01, 8.2D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.185028 2 C s 129 -6.086564 6 C s
79 -2.351499 3 C pz 125 -2.051184 6 C s
47 1.844516 2 C s 48 1.565398 2 C px
81 1.544699 3 C px 77 -1.425518 3 C px
150 1.419080 7 Cl s 6 -1.403431 1 Cl s
Vector 124 Occ=0.000000D+00 E= 1.202795D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.456692 3 C s 47 5.428578 2 C s
125 5.342031 6 C s 129 -3.864722 6 C s
51 -3.670998 2 C s 61 -3.536747 2 C dxx
43 -3.361076 2 C s 121 -3.309344 6 C s
139 -3.219795 6 C dxx 94 2.850275 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.215413D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.677295 6 C s 51 4.645043 2 C s
77 3.643033 3 C px 48 2.306201 2 C px
126 2.223773 6 C px 6 -2.204558 1 Cl s
150 2.203745 7 Cl s 63 2.170721 2 C dxz
47 2.102209 2 C s 125 -2.042742 6 C s
Vector 126 Occ=0.000000D+00 E= 1.275894D+00
MO Center= -4.5D-01, 7.2D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.058116 3 C s 76 3.676036 3 C s
125 -2.884374 6 C s 98 -2.657482 4 H s
47 -2.478481 2 C s 126 2.267041 6 C px
108 -2.205068 5 H s 166 -2.077132 7 Cl s
140 2.025424 6 C dxy 22 -1.997291 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276575D+00
MO Center= -7.1D-01, 8.8D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.072724 5 H s 47 2.906518 2 C s
98 -2.683194 4 H s 82 2.546934 3 C py
125 -2.481353 6 C s 79 -2.145011 3 C pz
81 2.069973 3 C px 62 -2.015380 2 C dxy
129 -1.922353 6 C s 43 -1.805435 2 C s
Vector 128 Occ=0.000000D+00 E= 1.282794D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.095513 6 C s 51 5.053754 2 C s
184 -2.980978 8 H s 214 -2.990603 11 H s
76 -2.653649 3 C s 183 -2.368138 8 H s
213 -2.376126 11 H s 166 -2.191122 7 Cl s
22 -2.167438 1 Cl s 48 1.978651 2 C px
Vector 129 Occ=0.000000D+00 E= 1.318479D+00
MO Center= -4.2D-01, 5.2D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.716999 6 C s 125 -9.350068 6 C s
47 9.270566 2 C s 51 -8.465259 2 C s
80 -8.024478 3 C s 121 4.308694 6 C s
130 -4.148222 6 C px 166 -4.113210 7 Cl s
144 3.846022 6 C dzz 52 -3.522949 2 C px
Vector 130 Occ=0.000000D+00 E= 1.318660D+00
MO Center= -4.4D-01, 6.5D-01, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.463278 3 C s 51 -18.390526 2 C s
129 -7.734430 6 C s 43 -3.702050 2 C s
47 3.710886 2 C s 125 -3.603199 6 C s
22 3.270533 1 Cl s 72 3.132170 3 C s
52 -2.484766 2 C px 184 2.384476 8 H s
Vector 131 Occ=0.000000D+00 E= 1.351087D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.890066 2 C s 129 -7.864356 6 C s
47 6.625439 2 C s 125 -6.620513 6 C s
22 -2.987455 1 Cl s 166 2.995927 7 Cl s
97 2.915480 4 H s 107 -2.905474 5 H s
79 2.171092 3 C pz 194 -2.074997 9 H s
Vector 132 Occ=0.000000D+00 E= 1.377714D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 25.059650 3 C s 47 -12.615456 2 C s
125 -12.626329 6 C s 80 8.873626 3 C s
72 -8.146994 3 C s 95 -6.290980 3 C dzz
93 -6.158255 3 C dyy 90 -5.784331 3 C dxx
51 -3.839494 2 C s 129 -3.853249 6 C s
Vector 133 Occ=0.000000D+00 E= 1.411947D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.758338 3 C s 47 3.418473 2 C s
125 3.280398 6 C s 64 -2.713673 2 C dyy
92 2.294906 3 C dxz 141 2.302793 6 C dxz
93 -2.243865 3 C dyy 94 -2.088374 3 C dyz
6 -1.967085 1 Cl s 150 -1.948446 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.413490D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.288752 2 C s 129 -14.324976 6 C s
22 -4.032617 1 Cl s 166 4.031934 7 Cl s
125 -3.509522 6 C s 47 3.443935 2 C s
97 -3.358188 4 H s 107 3.372543 5 H s
214 3.034534 11 H s 184 -3.002183 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459464D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.345087 3 C s 80 -8.083654 3 C s
51 6.332619 2 C s 129 6.279896 6 C s
72 -3.148724 3 C s 95 -3.117179 3 C dzz
64 2.760927 2 C dyy 43 2.721019 2 C s
121 2.702770 6 C s 141 -2.646317 6 C dxz
Vector 136 Occ=0.000000D+00 E= 1.484588D+00
MO Center= -7.9D-02, 1.1D-01, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.043209 2 C s 125 -7.966665 6 C s
61 -4.231005 2 C dxx 193 3.508209 9 H s
203 -3.506386 10 H s 6 3.379267 1 Cl s
150 -3.395950 7 Cl s 43 -3.339886 2 C s
121 3.332467 6 C s 142 2.999096 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.506135D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.477528 3 C s 80 -8.808891 3 C s
72 -6.484644 3 C s 125 -5.799883 6 C s
47 -5.718028 2 C s 93 -4.045551 3 C dyy
95 -3.884390 3 C dzz 78 -3.728539 3 C py
97 3.579815 4 H s 107 3.589822 5 H s
Vector 138 Occ=0.000000D+00 E= 1.627807D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.172835 1 Cl s 150 12.178332 7 Cl s
22 -7.744569 1 Cl s 166 -7.751195 7 Cl s
80 4.404427 3 C s 51 4.225087 2 C s
129 4.237587 6 C s 37 -3.819995 1 Cl dzz
179 -3.781142 7 Cl dyy 181 -3.758686 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.662005D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.717440 1 Cl s 150 -11.711475 7 Cl s
47 -5.513115 2 C s 125 5.523495 6 C s
22 -5.128066 1 Cl s 166 5.126853 7 Cl s
51 4.534170 2 C s 129 -4.518142 6 C s
37 -3.556647 1 Cl dzz 179 3.523309 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126252D+00
MO Center= 2.0D-01, -2.6D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.525018 1 Cl py 14 -1.350486 1 Cl py
125 -1.341664 6 C s 47 1.330963 2 C s
215 -1.194498 11 H s 185 1.187255 8 H s
160 1.132987 7 Cl px 162 -1.042617 7 Cl pz
157 -0.991513 7 Cl px 20 -0.981015 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.133213D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.579686 3 C s 17 1.459356 1 Cl py
14 -1.284870 1 Cl py 162 1.220149 7 Cl pz
159 -1.062991 7 Cl pz 20 -0.865503 1 Cl py
91 -0.835661 3 C dxy 160 -0.830429 7 Cl px
72 0.784403 3 C s 165 -0.751255 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.162158D+00
MO Center= 2.1D-01, -2.8D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.243516 3 C s 166 -2.772698 7 Cl s
22 -2.757120 1 Cl s 54 -1.319170 2 C pz
76 -1.313756 3 C s 16 1.097258 1 Cl px
82 -1.079930 3 C py 160 -1.081430 7 Cl px
131 -0.997736 6 C py 13 -0.958514 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.166202D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.899739 2 C s 129 -2.908987 6 C s
16 -1.520876 1 Cl px 13 1.315936 1 Cl px
185 -1.218703 8 H s 215 1.219567 11 H s
22 -1.210595 1 Cl s 166 1.204673 7 Cl s
161 -1.181381 7 Cl py 158 1.022203 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.196487D+00
MO Center= 1.7D-01, -2.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.005825 3 C s 129 -2.105316 6 C s
51 -2.084588 2 C s 125 -1.149846 6 C s
47 -1.127533 2 C s 16 0.935195 1 Cl px
22 -0.859376 1 Cl s 166 -0.859720 7 Cl s
172 0.827797 7 Cl dxz 195 0.792217 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213229D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.204378 2 C s 129 -2.167937 6 C s
83 -1.331175 3 C pz 125 1.222721 6 C s
47 -1.199059 2 C s 82 1.185933 3 C py
99 -0.914165 4 H s 109 0.916902 5 H s
108 0.871219 5 H s 98 -0.866641 4 H s
Vector 146 Occ=0.000000D+00 E= 2.239971D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.611885 3 C s 80 3.246596 3 C s
47 -2.367194 2 C s 125 -2.349761 6 C s
72 -1.438109 3 C s 18 -1.362720 1 Cl pz
161 -1.235540 7 Cl py 93 -1.027178 3 C dyy
15 0.996911 1 Cl pz 90 -0.971601 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.244451D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.630610 6 C s 47 2.586865 2 C s
6 -1.062789 1 Cl s 150 1.061296 7 Cl s
121 0.966621 6 C s 43 -0.959733 2 C s
171 0.911567 7 Cl dxy 27 -0.849287 1 Cl dxy
172 0.827851 7 Cl dxz 61 -0.803068 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.259412D+00
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.475434 3 C s 76 7.239721 3 C s
51 -3.952126 2 C s 129 -3.963488 6 C s
47 -3.662204 2 C s 125 -3.627082 6 C s
72 -1.952694 3 C s 126 1.279797 6 C px
27 1.248689 1 Cl dxy 93 -1.067520 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.295660D+00
MO Center= 1.6D-01, -2.1D-01, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.597718 2 C s 129 -2.592574 6 C s
22 -1.587113 1 Cl s 166 1.584366 7 Cl s
18 1.346147 1 Cl pz 131 1.255613 6 C py
52 0.994340 2 C px 15 -0.982044 1 Cl pz
174 0.886237 7 Cl dyz 161 -0.812341 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.324599D+00
MO Center= 1.1D-01, -1.5D-01, -9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.485347 2 C s 129 -2.488453 6 C s
125 1.285593 6 C s 47 -1.278544 2 C s
83 -1.101507 3 C pz 82 1.065687 3 C py
99 -0.911885 4 H s 109 0.914025 5 H s
30 0.887295 1 Cl dyz 183 0.882055 8 H s
Vector 151 Occ=0.000000D+00 E= 2.362165D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.222324 6 C s 51 3.157458 2 C s
52 2.040593 2 C px 132 1.422346 6 C pz
131 1.289992 6 C py 185 -1.105023 8 H s
215 1.109737 11 H s 214 1.042442 11 H s
184 -1.033795 8 H s 28 0.996545 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.370150D+00
MO Center= 1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.584386 3 C s 80 4.161798 3 C s
51 -3.324612 2 C s 129 -3.282337 6 C s
72 -2.305330 3 C s 47 -1.957097 2 C s
125 -1.945519 6 C s 78 -1.643673 3 C py
95 -1.434400 3 C dzz 93 -1.296885 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.416083D+00
MO Center= 5.9D-02, -7.9D-02, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.395079 3 C s 51 -3.177167 2 C s
129 -3.163526 6 C s 76 -2.543396 3 C s
125 1.776607 6 C s 47 1.757069 2 C s
6 -1.167646 1 Cl s 150 -1.167021 7 Cl s
34 -1.086415 1 Cl dxz 28 1.068161 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.530988D+00
MO Center= 3.5D-02, -5.6D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.266500 1 Cl s 150 -4.236924 7 Cl s
51 -3.060017 2 C s 129 3.025321 6 C s
47 -2.985311 2 C s 125 2.956836 6 C s
50 1.804947 2 C pz 127 -1.415696 6 C py
185 1.415712 8 H s 215 -1.413563 11 H s
Vector 155 Occ=0.000000D+00 E= 2.546829D+00
MO Center= 1.3D-01, -1.6D-01, -9.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.704378 7 Cl s 6 4.672166 1 Cl s
76 -3.289745 3 C s 129 -2.702600 6 C s
51 -2.679984 2 C s 50 1.751085 2 C pz
22 1.464304 1 Cl s 166 1.466362 7 Cl s
127 1.388316 6 C py 35 -1.271846 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.596124D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.179744 2 C s 125 -4.175827 6 C s
6 -2.640981 1 Cl s 150 2.637265 7 Cl s
213 2.398986 11 H s 183 -2.384741 8 H s
78 1.399773 3 C py 193 -1.363943 9 H s
79 -1.333084 3 C pz 203 1.290251 10 H s
Vector 157 Occ=0.000000D+00 E= 2.616214D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.002465 3 C s 203 3.154812 10 H s
193 3.128518 9 H s 80 -2.366475 3 C s
48 1.400744 2 C px 125 -1.183995 6 C s
72 -1.170973 3 C s 199 1.137529 9 H px
47 -1.100756 2 C s 43 -1.089128 2 C s
Vector 158 Occ=0.000000D+00 E= 2.670059D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.395546 3 C s 51 -5.585200 2 C s
129 -5.583603 6 C s 76 -4.548165 3 C s
97 3.120276 4 H s 107 3.122951 5 H s
47 2.848083 2 C s 125 2.846885 6 C s
183 -2.469422 8 H s 213 -2.467621 11 H s
Vector 159 Occ=0.000000D+00 E= 2.722239D+00
MO Center= -4.6D-01, 6.2D-01, 4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.549038 2 C s 129 -6.526681 6 C s
125 -2.831956 6 C s 47 2.792311 2 C s
193 2.553448 9 H s 203 -2.532991 10 H s
97 -2.463910 4 H s 107 2.473093 5 H s
48 2.249707 2 C px 22 -2.014046 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773910D+00
MO Center= -1.9D-01, 4.7D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.602553 6 C s 47 -2.952570 2 C s
51 -2.185757 2 C s 150 -2.026279 7 Cl s
6 2.007510 1 Cl s 183 1.795864 8 H s
125 1.770923 6 C s 48 -1.520002 2 C px
97 1.150352 4 H s 127 -1.042382 6 C py
Vector 161 Occ=0.000000D+00 E= 2.774370D+00
MO Center= -5.3D-01, 5.2D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.282738 2 C s 125 -2.759386 6 C s
213 2.311352 11 H s 129 1.710660 6 C s
183 1.617618 8 H s 47 -1.465006 2 C s
107 1.428488 5 H s 193 1.233927 9 H s
203 1.220299 10 H s 80 1.179502 3 C s
Vector 162 Occ=0.000000D+00 E= 2.800475D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.407060 2 C s 129 -3.392881 6 C s
193 3.322280 9 H s 203 -3.323309 10 H s
48 3.107534 2 C px 47 2.593361 2 C s
125 -2.594921 6 C s 97 2.552644 4 H s
127 2.549906 6 C py 107 -2.536488 5 H s
Vector 163 Occ=0.000000D+00 E= 2.905558D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.388065 3 C s 47 2.114490 2 C s
125 2.116636 6 C s 193 -2.022218 9 H s
203 -2.024965 10 H s 51 -1.725513 2 C s
129 -1.728154 6 C s 213 -0.845852 11 H s
183 -0.838663 8 H s 98 -0.661092 4 H s
Vector 164 Occ=0.000000D+00 E= 3.067598D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.232200 11 H s 183 2.213885 8 H s
76 -1.696966 3 C s 128 1.236417 6 C pz
129 1.173774 6 C s 51 1.158535 2 C s
141 1.063879 6 C dxz 49 0.938985 2 C py
62 0.922670 2 C dxy 45 0.818520 2 C py
Vector 165 Occ=0.000000D+00 E= 3.073019D+00
MO Center= -3.9D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.130218 4 H s 107 -2.130185 5 H s
193 -2.086038 9 H s 203 2.081811 10 H s
79 2.046661 3 C pz 48 -1.538215 2 C px
125 1.497824 6 C s 47 -1.475063 2 C s
128 -1.438515 6 C pz 78 -1.305757 3 C py
Vector 166 Occ=0.000000D+00 E= 3.134281D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.093230 3 C s 47 -3.616537 2 C s
125 -3.620331 6 C s 80 3.359020 3 C s
51 -2.075532 2 C s 129 -2.047314 6 C s
78 -1.534400 3 C py 97 1.480425 4 H s
107 1.479250 5 H s 126 1.334403 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149377D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.644119 2 C pz 77 1.340506 3 C px
47 1.308076 2 C s 125 -1.281410 6 C s
126 1.229409 6 C px 82 -1.034014 3 C py
81 -0.968918 3 C px 18 0.939620 1 Cl pz
78 0.937569 3 C py 128 0.904776 6 C pz
Vector 168 Occ=0.000000D+00 E= 3.175891D+00
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.843010 6 C py 18 -1.370191 1 Cl pz
48 1.323306 2 C px 97 -1.314047 4 H s
107 1.304889 5 H s 77 -1.296008 3 C px
79 -1.267436 3 C pz 50 -1.254376 2 C pz
6 -1.247924 1 Cl s 150 1.237318 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.196435D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.024997 3 C s 51 -2.041409 2 C s
129 -2.044040 6 C s 50 -1.753244 2 C pz
80 1.543422 3 C s 46 -1.531222 2 C pz
18 -1.408158 1 Cl pz 124 1.221639 6 C pz
121 -1.214703 6 C s 43 -1.201727 2 C s
Vector 170 Occ=0.000000D+00 E= 3.257443D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.089447 2 C s 125 -4.086164 6 C s
43 -2.525563 2 C s 121 2.520334 6 C s
193 2.480408 9 H s 203 -2.486116 10 H s
61 -2.114213 2 C dxx 183 2.040955 8 H s
213 -2.031706 11 H s 126 1.911521 6 C px
Vector 171 Occ=0.000000D+00 E= 3.282811D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.752692 3 C s 125 -2.382112 6 C s
47 -2.348136 2 C s 129 2.298747 6 C s
51 2.267797 2 C s 80 -2.136681 3 C s
78 -1.450429 3 C py 193 1.324850 9 H s
203 1.308046 10 H s 62 -1.220709 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.307785D+00
MO Center= -3.7D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.656693 3 C s 51 -2.987474 2 C s
129 -2.906289 6 C s 126 -1.401496 6 C px
72 -1.116462 3 C s 76 -1.115307 3 C s
62 1.078153 2 C dxy 94 -1.039567 3 C dyz
48 0.958902 2 C px 49 0.914518 2 C py
Vector 173 Occ=0.000000D+00 E= 3.312501D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.295836 6 C s 51 2.178984 2 C s
47 -1.550538 2 C s 125 1.546177 6 C s
43 1.001622 2 C s 121 -0.990864 6 C s
137 -0.917507 6 C dyz 65 -0.867851 2 C dyz
144 -0.851250 6 C dzz 63 0.780421 2 C dxz
Vector 174 Occ=0.000000D+00 E= 3.353366D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.907896 2 C s 129 -3.892787 6 C s
79 -2.218392 3 C pz 49 -1.658891 2 C py
62 -1.616064 2 C dxy 183 -1.492407 8 H s
213 1.484843 11 H s 78 1.265727 3 C py
126 -1.222877 6 C px 193 -1.198769 9 H s
Vector 175 Occ=0.000000D+00 E= 3.387269D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.776989 3 C px 125 -3.285264 6 C s
47 3.248335 2 C s 51 -2.384373 2 C s
129 2.383715 6 C s 78 1.994003 3 C py
81 -1.737629 3 C px 94 -1.670170 3 C dyz
126 1.648263 6 C px 73 1.615227 3 C px
Vector 176 Occ=0.000000D+00 E= 3.398267D+00
MO Center= -5.1D-01, 5.3D-01, 3.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.307070 8 H s 80 2.182128 3 C s
51 -2.043451 2 C s 213 1.907163 11 H s
92 -1.747554 3 C dxz 49 1.679401 2 C py
97 1.613881 4 H s 45 1.557686 2 C py
72 -1.500929 3 C s 193 -1.421457 9 H s
Vector 177 Occ=0.000000D+00 E= 3.398652D+00
MO Center= -3.3D-01, 6.2D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.420032 6 C s 51 4.098051 2 C s
213 2.463153 11 H s 128 2.097025 6 C pz
183 -2.100621 8 H s 203 -2.050837 10 H s
107 2.019881 5 H s 124 1.961361 6 C pz
79 -1.856419 3 C pz 193 1.839719 9 H s
Vector 178 Occ=0.000000D+00 E= 3.411117D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.189963 3 C s 80 2.128395 3 C s
47 -1.922667 2 C s 125 -1.867257 6 C s
126 1.507557 6 C px 94 1.494184 3 C dyz
92 1.366734 3 C dxz 50 -1.156468 2 C pz
78 -1.086453 3 C py 65 -1.078825 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.488935D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.727832 3 C s 72 2.428269 3 C s
97 -2.431811 4 H s 107 -2.411602 5 H s
47 -2.168992 2 C s 125 -2.172456 6 C s
126 1.896596 6 C px 92 -1.708154 3 C dxz
93 1.703522 3 C dyy 43 1.596565 2 C s
Vector 180 Occ=0.000000D+00 E= 3.501074D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.677682 3 C dxy 85 -1.343162 3 C dxy
63 1.298082 2 C dxz 80 1.111676 3 C s
97 1.052196 4 H s 107 1.034193 5 H s
92 1.003599 3 C dxz 140 0.896041 6 C dxy
48 0.817417 2 C px 141 0.784805 6 C dxz
Vector 181 Occ=0.000000D+00 E= 3.559775D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.661658 4 H s 107 -3.675454 5 H s
51 2.823248 2 C s 129 -2.820492 6 C s
75 2.552844 3 C pz 92 -2.209681 3 C dxz
47 -2.002882 2 C s 125 2.003167 6 C s
93 -1.971740 3 C dyy 74 -1.800994 3 C py
Vector 182 Occ=0.000000D+00 E= 3.587292D+00
MO Center= -3.3D-01, 5.3D-01, 3.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 2.954989 10 H s 193 2.525293 9 H s
95 -2.309688 3 C dzz 94 2.184119 3 C dyz
72 -1.950707 3 C s 61 -1.933145 2 C dxx
76 1.934482 3 C s 141 -1.878070 6 C dxz
47 1.838693 2 C s 48 1.845231 2 C px
Vector 183 Occ=0.000000D+00 E= 3.590331D+00
MO Center= -2.9D-01, 3.3D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.421776 6 C s 51 3.238032 2 C s
125 2.635093 6 C s 47 -2.247285 2 C s
193 2.081250 9 H s 61 -1.480186 2 C dxx
63 -1.484622 2 C dxz 203 -1.402886 10 H s
140 1.388581 6 C dxy 141 1.321010 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.682213D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.319372 3 C s 51 -4.665517 2 C s
129 -4.649456 6 C s 98 -1.123195 4 H s
108 -1.121391 5 H s 122 -1.098261 6 C px
130 0.991939 6 C px 91 -0.985097 3 C dxy
74 0.922202 3 C py 126 -0.862993 6 C px
Vector 185 Occ=0.000000D+00 E= 3.724719D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.434933 2 C s 129 -2.440130 6 C s
52 1.322938 2 C px 48 1.234930 2 C px
128 1.086398 6 C pz 47 1.052989 2 C s
125 -1.058245 6 C s 6 -0.980458 1 Cl s
150 0.978518 7 Cl s 131 0.937806 6 C py
Vector 186 Occ=0.000000D+00 E= 3.780685D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.313093 3 C s 129 -2.046968 6 C s
51 -2.028477 2 C s 76 1.675051 3 C s
125 -1.003845 6 C s 47 -0.988011 2 C s
22 0.655793 1 Cl s 166 0.658834 7 Cl s
48 -0.596453 2 C px 57 -0.583667 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.786622D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.927181 2 C s 125 -0.907139 6 C s
141 -0.673085 6 C dxz 62 0.667953 2 C dxy
79 -0.610940 3 C pz 6 -0.507841 1 Cl s
140 -0.508450 6 C dxy 150 0.508567 7 Cl s
213 -0.483408 11 H s 183 0.479551 8 H s
Vector 188 Occ=0.000000D+00 E= 3.831447D+00
MO Center= -6.4D-01, 9.0D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.057587 3 C s 51 -2.352981 2 C s
129 -2.355129 6 C s 76 -1.787292 3 C s
78 1.134648 3 C py 97 -1.067699 4 H s
107 -1.068086 5 H s 72 1.022567 3 C s
108 -0.921069 5 H s 94 -0.908891 3 C dyz
Vector 189 Occ=0.000000D+00 E= 3.847593D+00
MO Center= -8.2D-01, 1.1D+00, 7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.416554 3 C pz 193 -1.219731 9 H s
203 1.217698 10 H s 79 1.125979 3 C pz
98 1.124931 4 H s 108 -1.107801 5 H s
78 -1.096416 3 C py 61 0.981330 2 C dxx
47 -0.971867 2 C s 125 0.971196 6 C s
Vector 190 Occ=0.000000D+00 E= 3.880121D+00
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.926389 3 C s 129 -2.385209 6 C s
51 -2.361736 2 C s 97 -0.794976 4 H s
107 -0.787913 5 H s 72 0.764885 3 C s
82 -0.732562 3 C py 214 0.608416 11 H s
184 0.604260 8 H s 150 -0.583528 7 Cl s
Vector 191 Occ=0.000000D+00 E= 3.925834D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.731490 2 C s 129 -2.708142 6 C s
79 -1.583521 3 C pz 49 -1.109275 2 C py
6 1.004704 1 Cl s 150 -1.002629 7 Cl s
47 -0.898472 2 C s 125 0.875541 6 C s
127 -0.854154 6 C py 126 -0.800762 6 C px
Vector 192 Occ=0.000000D+00 E= 3.949198D+00
MO Center= -3.5D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.457545 2 C s 129 -2.421610 6 C s
50 -1.121965 2 C pz 127 0.930933 6 C py
81 0.826107 3 C px 82 0.820056 3 C py
77 -0.799467 3 C px 191 0.654139 8 H pz
130 0.640194 6 C px 98 -0.631223 4 H s
Vector 193 Occ=0.000000D+00 E= 3.955054D+00
MO Center= -2.8D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.470716 3 C s 50 -1.456803 2 C pz
80 1.303924 3 C s 72 -1.284204 3 C s
125 -1.051670 6 C s 127 -1.048708 6 C py
47 -1.042475 2 C s 6 -0.992595 1 Cl s
150 -0.988243 7 Cl s 93 -0.929490 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.030361D+00
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.245610 2 C s 129 -3.256400 6 C s
193 -1.183980 9 H s 203 1.185676 10 H s
22 -1.125031 1 Cl s 166 1.128961 7 Cl s
77 -1.114458 3 C px 122 -1.038128 6 C px
125 -0.779531 6 C s 47 0.767582 2 C s
Vector 195 Occ=0.000000D+00 E= 4.059539D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.859603 3 C s 47 -3.013472 2 C s
80 2.999892 3 C s 125 -2.991501 6 C s
78 -1.457945 3 C py 51 -1.345704 2 C s
72 -1.346088 3 C s 129 -1.303062 6 C s
48 -1.174048 2 C px 126 1.123546 6 C px
Vector 196 Occ=0.000000D+00 E= 4.086754D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.388407 2 C s 129 -4.387582 6 C s
22 -2.072992 1 Cl s 166 2.070907 7 Cl s
47 1.672757 2 C s 125 -1.680072 6 C s
6 1.146740 1 Cl s 150 -1.150488 7 Cl s
73 -1.094957 3 C px 184 -1.038239 8 H s
Vector 197 Occ=0.000000D+00 E= 4.143524D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.619084 3 C s 76 2.357821 3 C s
72 -1.388694 3 C s 78 -1.292064 3 C py
95 -1.147399 3 C dzz 47 1.058185 2 C s
125 1.059543 6 C s 126 -0.987168 6 C px
77 0.944332 3 C px 61 -0.930717 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.323951D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.797561 1 Cl s 150 5.812950 7 Cl s
51 4.165281 2 C s 129 4.168151 6 C s
22 -3.979009 1 Cl s 166 -3.983966 7 Cl s
5 2.808190 1 Cl s 149 2.815678 7 Cl s
37 -2.234320 1 Cl dzz 179 -2.189195 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400435D+00
MO Center= 1.8D-01, -2.7D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.688520 1 Cl s 150 -8.529927 7 Cl s
5 4.741618 1 Cl s 149 -4.656883 7 Cl s
32 -3.260124 1 Cl dxx 35 -3.242870 1 Cl dyy
176 3.198591 7 Cl dxx 37 -3.174070 1 Cl dzz
181 3.160445 7 Cl dzz 179 3.142538 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.406653D+00
MO Center= 1.2D-02, 8.5D-03, 3.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.762741 7 Cl s 6 6.569898 1 Cl s
149 3.587156 7 Cl s 5 3.481668 1 Cl s
176 -2.526879 7 Cl dxx 32 -2.476012 1 Cl dxx
181 -2.484432 7 Cl dzz 35 -2.470422 1 Cl dyy
179 -2.460937 7 Cl dyy 37 -2.311980 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.639074D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.513770 2 C s 129 -5.539988 6 C s
22 -1.970371 1 Cl s 166 1.971755 7 Cl s
73 1.390065 3 C px 122 1.130177 6 C px
184 -1.015674 8 H s 214 1.017804 11 H s
45 0.983572 2 C py 77 0.965682 3 C px
Vector 202 Occ=0.000000D+00 E= 4.735471D+00
MO Center= -4.8D-01, 6.6D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.670735 3 C s 51 -3.654885 2 C s
129 -3.625946 6 C s 76 -1.955374 3 C s
72 1.476825 3 C s 47 1.450945 2 C s
125 1.453910 6 C s 90 1.171642 3 C dxx
93 1.013368 3 C dyy 95 0.946534 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863882D+00
MO Center= -2.8D-01, 5.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.666946 3 C s 51 -1.273268 2 C s
76 -1.204022 3 C s 72 1.149053 3 C s
129 -1.121970 6 C s 44 -1.071310 2 C px
203 -0.957366 10 H s 193 -0.946125 9 H s
95 0.915802 3 C dzz 93 0.891980 3 C dyy
Vector 204 Occ=0.000000D+00 E= 4.866000D+00
MO Center= -3.0D-01, 2.4D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.183344 6 C s 51 2.113284 2 C s
52 1.523028 2 C px 131 1.051544 6 C py
184 -0.941106 8 H s 214 0.902814 11 H s
132 0.855079 6 C pz 183 0.842763 8 H s
213 -0.814370 11 H s 124 -0.713974 6 C pz
Vector 205 Occ=0.000000D+00 E= 4.928718D+00
MO Center= -9.0D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.328598 2 C s 129 -2.335274 6 C s
75 1.239188 3 C pz 82 1.208613 3 C py
97 1.114687 4 H s 107 -1.114767 5 H s
83 -1.099070 3 C pz 98 -1.033077 4 H s
108 1.032366 5 H s 74 -0.881636 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592202D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.383355 2 C s 125 -6.380331 6 C s
43 4.209031 2 C s 121 -4.198433 6 C s
55 -2.262659 2 C dxx 58 -2.269062 2 C dyy
60 -2.273170 2 C dzz 136 2.268353 6 C dyy
138 2.268160 6 C dzz 133 2.254925 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.600963D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.189688 6 C s 47 4.164227 2 C s
43 4.050367 2 C s 121 4.066988 6 C s
76 3.540993 3 C s 72 3.301521 3 C s
133 -2.021224 6 C dxx 58 -2.000030 2 C dyy
55 -1.989833 2 C dxx 60 -1.990851 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.676691D+00
MO Center= -5.9D-01, 8.0D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.761824 3 C s 72 5.035930 3 C s
47 -4.181067 2 C s 125 -4.158377 6 C s
87 -2.783040 3 C dyy 89 -2.788954 3 C dzz
84 -2.751932 3 C dxx 95 -2.649391 3 C dzz
93 -2.586286 3 C dyy 90 -2.513133 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416405D+01
MO Center= 2.4D-01, -3.2D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.800617 7 Cl s 6 3.768492 1 Cl s
149 3.420193 7 Cl s 5 3.390987 1 Cl s
147 -2.232076 7 Cl s 3 -2.213282 1 Cl s
170 -1.864180 7 Cl dxx 173 -1.864183 7 Cl dyy
175 -1.865182 7 Cl dzz 26 -1.846978 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417608D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.804189 1 Cl s 150 -3.772060 7 Cl s
5 3.471920 1 Cl s 149 -3.443123 7 Cl s
3 -2.232186 1 Cl s 147 2.213392 7 Cl s
26 -1.872898 1 Cl dxx 29 -1.874670 1 Cl dyy
31 -1.878026 1 Cl dzz 170 1.858160 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582943D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.125905 1 Cl py 8 2.109153 1 Cl py
156 2.072918 7 Cl pz 153 2.056682 7 Cl pz
14 -1.516045 1 Cl py 159 -1.479420 7 Cl pz
10 -1.173241 1 Cl px 7 -1.164037 1 Cl px
154 -1.010116 7 Cl px 151 -1.002074 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585808D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.371737 1 Cl py 8 2.353547 1 Cl py
156 -1.837436 7 Cl pz 153 -1.823409 7 Cl pz
14 -1.693462 1 Cl py 154 1.495993 7 Cl px
151 1.484462 7 Cl px 159 1.312350 7 Cl pz
157 -1.067799 7 Cl px 17 0.928579 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598440D+01
MO Center= 2.4D-01, -3.2D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.357554 1 Cl px 7 2.342265 1 Cl px
13 -1.700865 1 Cl px 154 1.649225 7 Cl px
151 1.638403 7 Cl px 155 1.619008 7 Cl py
152 1.608623 7 Cl py 129 1.208669 6 C s
51 -1.200580 2 C s 157 -1.188903 7 Cl px
Vector 214 Occ=0.000000D+00 E= 2.601399D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.106870 3 C s 10 2.113240 1 Cl px
7 2.100029 1 Cl px 154 -2.040031 7 Cl px
151 -2.027145 7 Cl px 13 -1.527024 1 Cl px
157 1.472586 7 Cl px 155 -1.272972 7 Cl py
152 -1.265107 7 Cl py 11 1.191000 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695880D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.484893 1 Cl pz 12 2.478142 1 Cl pz
152 1.972295 7 Cl py 155 1.966835 7 Cl py
15 -1.942833 1 Cl pz 158 -1.543525 7 Cl py
18 1.458586 1 Cl pz 153 -1.266067 7 Cl pz
156 -1.262527 7 Cl pz 76 -1.220074 3 C s
Vector 216 Occ=0.000000D+00 E= 2.726458D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538392 1 Cl pz 12 2.525628 1 Cl pz
47 -2.235935 2 C s 125 2.234790 6 C s
15 -2.011544 1 Cl pz 152 -1.827419 7 Cl py
155 -1.817931 7 Cl py 18 1.548823 1 Cl pz
158 1.451963 7 Cl py 153 1.422977 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.478324D+01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.011478 3 C s 47 3.887379 2 C s
125 3.901346 6 C s 72 3.834837 3 C s
43 3.297832 2 C s 121 3.302906 6 C s
68 -2.919599 3 C s 39 -2.421914 2 C s
117 -2.427391 6 C s 80 -2.067192 3 C s
Vector 218 Occ=0.000000D+00 E= 3.494582D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.508281 2 C s 125 -7.506038 6 C s
43 3.526881 2 C s 121 -3.522197 6 C s
39 -3.191370 2 C s 117 3.188889 6 C s
61 -2.465550 2 C dxx 142 2.404739 6 C dyy
66 -2.272420 2 C dzz 144 2.242818 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549580D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.655023 3 C s 47 -5.965890 2 C s
125 -5.957908 6 C s 72 3.534569 3 C s
68 -3.478133 3 C s 80 2.794520 3 C s
95 -2.697118 3 C dzz 93 -2.617089 3 C dyy
90 -2.550425 3 C dxx 87 -2.131989 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211404D+02
MO Center= 2.4D-01, -3.2D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.407208 7 Cl s 2 1.391469 1 Cl s
147 -1.255583 7 Cl s 3 -1.241537 1 Cl s
145 -1.105911 7 Cl s 1 -1.093542 1 Cl s
150 0.856738 7 Cl s 6 0.847165 1 Cl s
149 0.766039 7 Cl s 5 0.757347 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211504D+02
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.407286 1 Cl s 146 -1.391548 7 Cl s
3 -1.255967 1 Cl s 147 1.241924 7 Cl s
1 -1.105927 1 Cl s 145 1.093559 7 Cl s
6 0.855388 1 Cl s 150 -0.845770 7 Cl s
5 0.777515 1 Cl s 149 -0.768950 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.986 0.984 0.986
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.984 0.999 0.999 0.998 0.999 0.997 0.999 0.999 0.995 0.993
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.990 0.975 0.983 0.991 0.975 0.904 0.896 0.991 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.999 1.000 1.000 0.999 0.999 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.999 0.999 0.999 0.992 0.886 0.886 0.990 0.993 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.993 0.994 0.744 0.743 0.988 0.989 0.999 0.995 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.990 0.990 0.998 1.000 0.992 0.990 0.992 0.948 0.959 0.991
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 73 74 75 76 77 78 79 81
overlap 0.945 0.990 0.988 0.991 0.987 0.993 0.980 0.989 0.991 0.982
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.995 0.999 0.985 0.996 0.993 0.998 0.993 0.999 0.999 0.995
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.996 0.999 0.999 0.999 0.999 0.999 0.997 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 0.999 0.997 0.998 0.999 0.999 1.000 1.000 1.000 1.000
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.941 0.941
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.980 0.880 0.878 0.995 0.996 0.998 0.973 0.974 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 1.000 0.998 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 1.000 0.997 0.997 1.000 1.000 1.000 1.000 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7529 (Exact = 0.7500)
center of mass
--------------
x = -0.01362732 y = 0.02048458 z = 0.01344193
moments of inertia (a.u.)
------------------
957.691801289042 86.079378773847 -482.422381318192
86.079378773847 1292.534694602015 55.666472802708
-482.422381318192 55.666472802708 632.034069058245
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386107 1.561280 1.797199 -3.744586
1 0 1 0 0.530218 -2.188620 -2.507600 5.226438
1 0 0 1 0.342491 -1.415231 -1.619507 3.377229
2 2 0 0 -24.140051 -144.200473 -138.295626 258.356049
2 1 1 0 0.414165 19.802173 18.844811 -38.232819
2 1 0 1 2.647280 -118.200099 -112.802198 233.649577
2 0 2 0 -27.072795 -59.570211 -57.238383 89.735798
2 0 1 1 0.503189 10.895676 9.984295 -20.376781
2 0 0 2 -24.832542 -217.966747 -207.984610 401.118815
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.661846 -0.012894 -3.651778 0.000448 -0.000078 -0.000537
2 C -2.447115 -0.302282 -0.416240 -0.001219 -0.000047 0.000666
3 C -1.305864 1.788213 1.151817 -0.001683 0.002366 0.001487
4 H -1.797330 3.626778 0.356166 -0.000131 -0.001105 -0.000582
5 H -2.077859 1.682270 3.061665 0.001163 -0.000297 -0.000347
6 C 1.535310 1.550748 1.220914 0.000168 0.001248 0.000114
7 Cl 2.528065 -1.167364 2.892326 0.000159 -0.000771 0.000092
8 H -1.658958 -2.158292 0.148598 0.000490 -0.000310 -0.000158
9 H -4.500395 -0.502739 -0.333758 0.000445 -0.000043 -0.000443
10 H 2.575668 3.140938 2.028797 0.000092 -0.000537 0.000061
11 H 2.294578 1.281798 -0.712500 0.000069 -0.000426 -0.000354
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 16.50 |
----------------------------------------
| WALL | 0.03 | 20.52 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1037.57631152 -2.5D-04 0.00085 0.00035 0.04667 0.12661 1123.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76852 0.00062
2 Stretch 2 3 1.50898 0.00054
3 Stretch 2 8 1.10812 0.00041
4 Stretch 2 9 1.09259 -0.00046
5 Stretch 3 4 1.09156 -0.00073
6 Stretch 3 5 1.09153 -0.00074
7 Stretch 3 6 1.50917 0.00052
8 Stretch 6 7 1.76838 0.00072
9 Stretch 6 10 1.09269 -0.00034
10 Stretch 6 11 1.10836 0.00040
11 Bend 1 2 3 112.01531 -0.00019
12 Bend 1 2 8 104.44508 -0.00010
13 Bend 1 2 9 106.30516 -0.00003
14 Bend 2 3 4 110.24084 -0.00009
15 Bend 2 3 5 108.76603 0.00049
16 Bend 2 3 6 110.54805 -0.00085
17 Bend 3 2 8 110.53691 -0.00008
18 Bend 3 2 9 116.56517 0.00035
19 Bend 3 6 7 112.07382 -0.00016
20 Bend 3 6 10 116.57014 0.00034
21 Bend 3 6 11 110.45476 -0.00009
22 Bend 4 3 5 108.28529 0.00006
23 Bend 4 3 6 108.71868 0.00049
24 Bend 5 3 6 110.25175 -0.00009
25 Bend 7 6 10 106.32162 -0.00004
26 Bend 7 6 11 104.45136 -0.00009
27 Bend 8 2 9 106.10945 0.00000
28 Bend 10 6 11 106.10539 0.00001
29 Torsion 1 2 3 4 52.93074 0.00006
30 Torsion 1 2 3 5 171.51549 0.00038
31 Torsion 1 2 3 6 -67.30123 0.00005
32 Torsion 2 3 6 7 -67.34311 0.00006
33 Torsion 2 3 6 10 169.84550 -0.00003
34 Torsion 2 3 6 11 48.67623 -0.00021
35 Torsion 4 3 2 8 168.95840 -0.00023
36 Torsion 4 3 2 9 -69.80393 -0.00002
37 Torsion 4 3 6 7 171.51756 0.00038
38 Torsion 4 3 6 10 48.70618 0.00030
39 Torsion 4 3 6 11 -72.46309 0.00011
40 Torsion 5 3 2 8 -72.45684 0.00009
41 Torsion 5 3 2 9 48.78082 0.00030
42 Torsion 5 3 6 7 52.95504 0.00006
43 Torsion 5 3 6 10 -69.85635 -0.00003
44 Torsion 5 3 6 11 168.97438 -0.00021
45 Torsion 6 3 2 8 48.72643 -0.00023
46 Torsion 6 3 2 9 169.96409 -0.00003
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1075.9
Time prior to 1st pass: 1075.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5762746984 -1.32D+03 1.24D-04 1.03D-04 1087.0
1.28D-04 9.86D-05
d= 0,ls=0.0,diis 2 -1037.5763572999 -8.26D-05 3.13D-05 3.98D-06 1099.6
2.40D-05 3.94D-06
d= 0,ls=0.0,diis 3 -1037.5763590808 -1.78D-06 1.15D-05 3.46D-06 1112.5
1.22D-05 3.48D-06
d= 0,ls=0.0,diis 4 -1037.5763609602 -1.88D-06 4.73D-06 2.93D-07 1123.5
1.07D-05 3.19D-07
d= 0,ls=0.0,diis 5 -1037.5763610421 -8.19D-08 3.34D-06 5.26D-07 1136.3
8.20D-06 5.93D-07
Total DFT energy = -1037.576361042086
One electron energy = -1968.635174968957
Coulomb energy = 727.215268847732
Exchange-Corr. energy = -74.218489388892
Nuclear repulsion energy = 278.062034468031
Numeric. integr. density = 56.999970525871
Total iterative time = 60.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019740D+02
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019738D+02
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050214D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565116 6 C s 117 0.455308 6 C s
125 0.058597 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050200D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565117 2 C s 39 0.455307 2 C s
47 0.058537 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044534D+01
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565117 3 C s 68 0.455101 3 C s
76 0.064847 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781182D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609567 7 Cl s 147 0.503601 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780996D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609567 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515900D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.906392 7 Cl pz 152 0.828099 7 Cl py
156 0.243331 7 Cl pz 155 0.222320 7 Cl py
151 -0.095324 7 Cl px 159 0.039160 7 Cl pz
158 0.035933 7 Cl py 154 -0.025593 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515710D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.021130 1 Cl px 8 -0.682865 1 Cl py
10 0.274138 1 Cl px 11 -0.183324 1 Cl py
9 -0.085821 1 Cl pz 13 0.044219 1 Cl px
14 -0.029534 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515446D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.850546 7 Cl py 153 -0.814905 7 Cl pz
151 -0.357918 7 Cl px 155 0.228364 7 Cl py
156 -0.218788 7 Cl pz 154 -0.096098 7 Cl px
158 0.037274 7 Cl py 159 -0.035544 7 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.515258D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.202309 1 Cl pz 12 0.322805 1 Cl pz
8 -0.255386 1 Cl py 7 -0.069563 1 Cl px
11 -0.068564 1 Cl py 15 0.052578 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505848D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174624 7 Cl px 152 0.326687 7 Cl py
154 0.315279 7 Cl px 153 -0.174940 7 Cl pz
155 0.087686 7 Cl py 157 0.050283 7 Cl px
156 -0.046955 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505665D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.992629 1 Cl py 7 0.684852 1 Cl px
11 0.266430 1 Cl py 9 0.250468 1 Cl pz
10 0.183821 1 Cl px 12 0.067228 1 Cl pz
14 0.042492 1 Cl py 13 0.029321 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138962D+00
MO Center= -6.1D-03, 1.8D-02, 2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.397691 7 Cl s 5 0.394595 1 Cl s
148 -0.215975 7 Cl s 4 -0.214297 1 Cl s
121 0.193186 6 C s 43 0.192042 2 C s
72 0.142764 3 C s 150 0.118553 7 Cl s
6 0.117580 1 Cl s 147 -0.116333 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115927D+00
MO Center= 9.9D-02, -1.4D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.469057 1 Cl s 149 -0.466734 7 Cl s
4 -0.255084 1 Cl s 148 0.253817 7 Cl s
43 0.160241 2 C s 121 -0.158828 6 C s
6 0.149579 1 Cl s 150 -0.148876 7 Cl s
3 -0.137448 1 Cl s 147 0.136763 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005030D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329917 1 Cl s 149 0.329678 7 Cl s
72 -0.327358 3 C s 4 -0.177601 1 Cl s
148 -0.177462 7 Cl s 43 -0.169468 2 C s
121 -0.169849 6 C s 6 0.119890 1 Cl s
150 0.119781 7 Cl s 68 0.118582 3 C s
Vector 17 Occ=1.000000D+00 E=-9.113922D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315949 2 C s 121 -0.315912 6 C s
5 -0.247704 1 Cl s 149 0.247679 7 Cl s
4 0.133448 1 Cl s 148 -0.133425 7 Cl s
6 -0.108126 1 Cl s 150 0.108101 7 Cl s
39 -0.104588 2 C s 117 0.104568 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268026D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.268135 3 C s 43 -0.207689 2 C s
121 -0.207435 6 C s 5 0.160617 1 Cl s
149 0.160489 7 Cl s 76 0.137203 3 C s
122 -0.098660 6 C px 18 -0.094545 1 Cl pz
68 -0.094652 3 C s 45 0.093640 2 C py
Vector 19 Occ=1.000000D+00 E=-7.257127D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183086 2 C px 80 -0.178083 3 C s
193 -0.146709 9 H s 203 -0.146815 10 H s
16 0.131137 1 Cl px 40 0.126059 2 C px
124 -0.117090 6 C pz 123 -0.113794 6 C py
48 0.104545 2 C px 192 -0.096828 9 H s
Vector 20 Occ=1.000000D+00 E=-7.146954D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159639 3 C pz 124 0.143353 6 C pz
45 -0.138884 2 C py 18 -0.137362 1 Cl pz
51 0.134844 2 C s 129 -0.134527 6 C s
160 -0.123326 7 Cl px 161 0.120321 7 Cl py
183 0.119696 8 H s 213 -0.119533 11 H s
Vector 21 Occ=1.000000D+00 E=-6.760198D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.207375 1 Cl pz 162 0.197388 7 Cl pz
123 0.159858 6 C py 9 -0.131064 1 Cl pz
73 0.124970 3 C px 161 -0.125417 7 Cl py
46 -0.124030 2 C pz 153 -0.122576 7 Cl pz
127 0.116809 6 C py 6 -0.115845 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.574657D-01
MO Center= 3.8D-02, -5.3D-02, -3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.249062 1 Cl pz 161 0.248597 7 Cl py
9 -0.156015 1 Cl pz 152 -0.154486 7 Cl py
124 0.139781 6 C pz 160 -0.134316 7 Cl px
46 -0.128869 2 C pz 45 0.125436 2 C py
15 0.114026 1 Cl pz 158 0.112790 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.342598D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214829 1 Cl px 122 0.170589 6 C px
44 0.169073 2 C px 73 -0.153643 3 C px
161 0.146944 7 Cl py 48 0.131937 2 C px
7 -0.130600 1 Cl px 160 0.130519 7 Cl px
40 0.112057 2 C px 118 0.111295 6 C px
Vector 24 Occ=1.000000D+00 E=-6.165431D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250065 7 Cl pz 17 0.203435 1 Cl py
18 -0.168398 1 Cl pz 153 -0.152481 7 Cl pz
74 -0.144914 3 C py 8 -0.123087 1 Cl py
97 -0.120738 4 H s 107 -0.120737 5 H s
159 0.112642 7 Cl pz 165 0.110604 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.852850D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198972 7 Cl py 18 0.190934 1 Cl pz
75 0.186638 3 C pz 97 -0.175363 4 H s
107 0.175161 5 H s 51 -0.151239 2 C s
129 0.151035 6 C s 74 -0.145289 3 C py
79 0.140799 3 C pz 71 0.129230 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.592770D-01
MO Center= 1.1D-01, -1.4D-01, -8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329804 7 Cl pz 16 0.276949 1 Cl px
17 -0.245185 1 Cl py 153 -0.196388 7 Cl pz
165 0.187966 7 Cl pz 161 0.176072 7 Cl py
7 -0.163745 1 Cl px 19 0.161869 1 Cl px
159 0.147491 7 Cl pz 8 0.145261 1 Cl py
Vector 27 Occ=1.000000D+00 E=-5.468930D-01
MO Center= 1.6D-01, -2.1D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.506437 3 C s 16 -0.352955 1 Cl px
160 0.338639 7 Cl px 7 0.210350 1 Cl px
19 -0.210784 1 Cl px 151 -0.202007 7 Cl px
163 0.200826 7 Cl px 161 0.186036 7 Cl py
17 -0.163734 1 Cl py 13 -0.158078 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.403754D-01
MO Center= 2.2D-02, -3.4D-02, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.318171 1 Cl py 162 0.270310 7 Cl pz
8 -0.187387 1 Cl py 20 0.185968 1 Cl py
160 -0.183517 7 Cl px 153 -0.158555 7 Cl pz
165 0.156005 7 Cl pz 16 -0.148670 1 Cl px
14 0.140556 1 Cl py 161 0.128082 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.323017D-01
MO Center= 6.7D-02, -1.0D-01, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.361808 7 Cl px 17 0.317074 1 Cl py
163 0.218276 7 Cl px 151 -0.215322 7 Cl px
16 0.208965 1 Cl px 20 0.190499 1 Cl py
8 -0.188133 1 Cl py 157 0.161975 7 Cl px
14 0.141317 1 Cl py 19 0.129020 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.771625D-01
MO Center= 1.4D-03, 6.8D-04, 2.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.589151 2 C s 129 1.592041 6 C s
22 -1.112487 1 Cl s 166 -1.115294 7 Cl s
80 -1.026037 3 C s 47 0.734378 2 C s
125 0.734934 6 C s 54 -0.486098 2 C pz
131 -0.436235 6 C py 21 -0.407271 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.703896D-01
MO Center= -5.9D-03, 6.9D-03, 3.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.042501 2 C s 129 1.041206 6 C s
22 1.004031 1 Cl s 166 -1.004144 7 Cl s
54 0.494066 2 C pz 25 0.380993 1 Cl pz
21 0.372938 1 Cl pz 47 -0.360019 2 C s
125 0.359526 6 C s 131 -0.360495 6 C py
Vector 32 Occ=0.000000D+00 E=-1.452679D-01
MO Center= -7.7D-02, 1.1D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.330113 3 C s 76 0.868477 3 C s
185 -0.765020 8 H s 215 -0.766231 11 H s
53 -0.535319 2 C py 195 -0.492986 9 H s
205 -0.494918 10 H s 130 0.440745 6 C px
22 0.429991 1 Cl s 166 0.431824 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.192253D-01
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.226927 3 C s 215 1.160421 11 H s
129 -1.154417 6 C s 51 -1.124736 2 C s
185 1.130125 8 H s 109 -0.734203 5 H s
99 -0.696646 4 H s 195 -0.655595 9 H s
205 -0.627572 10 H s 76 0.621804 3 C s
Vector 34 Occ=0.000000D+00 E=-1.186983D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.028568 4 H s 109 -1.003394 5 H s
51 0.837378 2 C s 185 -0.799500 8 H s
129 -0.790255 6 C s 205 0.758491 10 H s
215 0.755192 11 H s 195 -0.734735 9 H s
83 0.700279 3 C pz 98 0.418163 4 H s
Vector 35 Occ=0.000000D+00 E=-1.063169D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.469546 6 C py 195 1.454870 9 H s
205 -1.453369 10 H s 99 1.312824 4 H s
109 -1.315045 5 H s 82 -1.141737 3 C py
54 -1.054855 2 C pz 52 1.024138 2 C px
81 -1.004387 3 C px 22 -0.786788 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.791109D-02
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.420563 3 C s 195 1.926129 9 H s
205 1.929707 10 H s 99 -1.446062 4 H s
109 -1.446435 5 H s 129 -1.315292 6 C s
51 -1.302094 2 C s 131 -0.815015 6 C py
215 -0.808986 11 H s 185 -0.802667 8 H s
Vector 37 Occ=0.000000D+00 E=-8.527826D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.820564 3 C s 51 -10.670129 2 C s
129 -10.682821 6 C s 82 -3.002055 3 C py
130 2.947437 6 C px 76 2.275124 3 C s
52 -2.238660 2 C px 53 -2.184443 2 C py
81 2.191631 3 C px 83 -1.926632 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.696771D-02
MO Center= -1.2D-01, 1.6D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.326099 8 H s 215 -2.325280 11 H s
99 1.290746 4 H s 109 -1.289141 5 H s
195 -1.220792 9 H s 205 1.216588 10 H s
132 -1.034515 6 C pz 54 -0.976551 2 C pz
22 -0.779527 1 Cl s 166 0.771462 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.231030D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.221304 2 C s 129 -5.195778 6 C s
130 2.773858 6 C px 53 2.257614 2 C py
52 1.914271 2 C px 83 1.847640 3 C pz
99 1.517735 4 H s 109 -1.514818 5 H s
22 -1.362707 1 Cl s 166 1.358952 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.296716D-02
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.583770 3 C s 22 2.485070 1 Cl s
166 2.493017 7 Cl s 129 -1.956277 6 C s
51 -1.940411 2 C s 54 1.528179 2 C pz
82 1.375092 3 C py 131 1.347637 6 C py
25 1.131402 1 Cl pz 81 -1.007977 3 C px
Vector 41 Occ=0.000000D+00 E=-4.195163D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.976874 2 C s 129 -4.974893 6 C s
22 -2.585436 1 Cl s 166 2.562388 7 Cl s
99 -2.399890 4 H s 109 2.401930 5 H s
215 2.009654 11 H s 131 1.998138 6 C py
185 -2.007958 8 H s 52 1.872586 2 C px
Vector 42 Occ=0.000000D+00 E=-3.457712D-02
MO Center= 5.7D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.608243 3 C s 166 -1.723324 7 Cl s
22 -1.702396 1 Cl s 25 -1.421353 1 Cl pz
167 1.310910 7 Cl px 51 -1.278899 2 C s
129 -1.181513 6 C s 195 0.989851 9 H s
205 0.987001 10 H s 52 0.882015 2 C px
Vector 43 Occ=0.000000D+00 E=-2.881627D-02
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.766408 3 C s 51 -8.752380 2 C s
129 -8.736088 6 C s 130 3.522665 6 C px
82 -2.586736 3 C py 54 -2.282956 2 C pz
52 -2.135159 2 C px 53 -1.945511 2 C py
81 1.886559 3 C px 76 1.716261 3 C s
Vector 44 Occ=0.000000D+00 E=-2.773182D-02
MO Center= 3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.451968 2 C s 129 -10.453437 6 C s
81 4.736499 3 C px 53 3.406351 2 C py
130 3.384333 6 C px 83 2.416240 3 C pz
82 1.902044 3 C py 54 1.602354 2 C pz
25 -1.322645 1 Cl pz 132 -1.268283 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.586185D-02
MO Center= -7.5D-01, 1.0D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.340158 3 C s 51 -1.789780 2 C s
129 -1.795229 6 C s 76 -1.711539 3 C s
166 1.580809 7 Cl s 22 1.565769 1 Cl s
82 -1.319409 3 C py 131 1.249072 6 C py
205 -1.127461 10 H s 195 -1.121463 9 H s
Vector 46 Occ=0.000000D+00 E=-1.236882D-02
MO Center= -1.5D-02, 2.6D-02, 7.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.455888 6 C py 52 1.378931 2 C px
81 -1.355848 3 C px 169 -1.303603 7 Cl pz
82 -1.227175 3 C py 23 -1.150736 1 Cl px
24 0.892022 1 Cl py 51 -0.764176 2 C s
132 0.711944 6 C pz 168 -0.694201 7 Cl py
Vector 47 Occ=0.000000D+00 E=-1.107258D-02
MO Center= -1.8D-01, 2.3D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.146912 2 C s 129 -4.005166 6 C s
53 2.886965 2 C py 132 -2.621217 6 C pz
22 -2.063699 1 Cl s 166 2.037104 7 Cl s
83 1.624966 3 C pz 81 1.557854 3 C px
130 1.432284 6 C px 54 -1.421630 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.034306D-02
MO Center= 2.3D-02, -9.9D-03, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.445217 3 C s 129 -9.819946 6 C s
51 -9.297260 2 C s 82 -2.064001 3 C py
81 1.635150 3 C px 205 1.642423 10 H s
195 1.576511 9 H s 99 -1.521284 4 H s
109 -1.389549 5 H s 83 -1.243685 3 C pz
Vector 49 Occ=0.000000D+00 E= 6.506146D-03
MO Center= -2.4D-01, 3.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.680565 6 C s 51 14.490447 2 C s
83 4.014419 3 C pz 81 3.814106 3 C px
22 -3.686487 1 Cl s 166 3.701719 7 Cl s
215 2.981845 11 H s 185 -2.925568 8 H s
99 2.488013 4 H s 109 -2.494413 5 H s
Vector 50 Occ=0.000000D+00 E= 7.404321D-03
MO Center= -3.3D-01, 4.3D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.488745 2 C s 129 10.234224 6 C s
80 -7.998041 3 C s 82 3.219220 3 C py
132 -2.687207 6 C pz 185 -2.414973 8 H s
215 -2.371935 11 H s 81 -2.315672 3 C px
83 2.111263 3 C pz 52 1.973129 2 C px
Vector 51 Occ=0.000000D+00 E= 1.165043D-02
MO Center= -7.8D-01, 1.1D+00, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.038021 2 C s 129 -18.089403 6 C s
52 8.598117 2 C px 195 7.583147 9 H s
205 -7.580131 10 H s 22 -7.018097 1 Cl s
131 6.984043 6 C py 166 7.017772 7 Cl s
130 4.714768 6 C px 185 -4.457855 8 H s
Vector 52 Occ=0.000000D+00 E= 1.353987D-02
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.010756 3 C s 185 3.781481 8 H s
215 3.767338 11 H s 99 -3.445828 4 H s
109 -3.455583 5 H s 51 -3.108831 2 C s
129 -3.066890 6 C s 52 -2.641931 2 C px
195 -2.623553 9 H s 205 -2.616432 10 H s
Vector 53 Occ=0.000000D+00 E= 2.549968D-02
MO Center= 3.4D-01, -6.3D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.370496 6 C s 51 5.469890 2 C s
185 -4.889287 8 H s 215 -3.829111 11 H s
76 2.937611 3 C s 168 -2.147027 7 Cl py
130 2.001792 6 C px 47 -1.832304 2 C s
125 -1.806391 6 C s 205 -1.767140 10 H s
Vector 54 Occ=0.000000D+00 E= 2.572226D-02
MO Center= -9.6D-01, 1.5D+00, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.603292 2 C s 129 -9.599463 6 C s
81 6.525501 3 C px 109 5.347872 5 H s
99 -5.304578 4 H s 82 4.981612 3 C py
215 -4.266393 11 H s 195 -4.180764 9 H s
205 3.844372 10 H s 52 -3.450531 2 C px
Vector 55 Occ=0.000000D+00 E= 3.699891D-02
MO Center= -9.2D-02, 1.3D-01, 8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.299223 3 C pz 185 7.298574 8 H s
215 -7.302146 11 H s 99 6.905662 4 H s
109 -6.891468 5 H s 53 5.372379 2 C py
132 -5.048909 6 C pz 81 4.086399 3 C px
82 -3.626845 3 C py 166 -2.852797 7 Cl s
Vector 56 Occ=0.000000D+00 E= 3.748717D-02
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.594186 2 C px 129 -3.460762 6 C s
51 3.430324 2 C s 83 -3.236085 3 C pz
195 2.900058 9 H s 205 -2.885122 10 H s
132 2.834564 6 C pz 131 2.719293 6 C py
130 2.603386 6 C px 82 2.132642 3 C py
Vector 57 Occ=0.000000D+00 E= 4.510896D-02
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.201923 3 C s 51 -14.314869 2 C s
129 -14.260374 6 C s 195 6.016679 9 H s
205 6.041222 10 H s 109 -4.641713 5 H s
99 -4.617773 4 H s 53 -4.342254 2 C py
215 -3.400621 11 H s 185 -3.351578 8 H s
Vector 58 Occ=0.000000D+00 E= 4.960147D-02
MO Center= 7.1D-02, -9.9D-02, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.409912 1 Cl s 166 -10.397329 7 Cl s
54 8.273868 2 C pz 82 5.819433 3 C py
131 -5.234397 6 C py 81 5.071125 3 C px
132 4.839254 6 C pz 130 4.222204 6 C px
185 -3.820631 8 H s 215 3.803948 11 H s
Vector 59 Occ=0.000000D+00 E= 7.714522D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.527272 3 C s 129 -21.978908 6 C s
51 -21.754699 2 C s 130 9.612336 6 C px
82 -8.816862 3 C py 54 -7.901264 2 C pz
22 -6.832612 1 Cl s 166 -6.811273 7 Cl s
81 6.497042 3 C px 53 -5.691825 2 C py
Vector 60 Occ=0.000000D+00 E= 8.172678D-02
MO Center= -8.9D-02, 1.3D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.829108 6 C s 51 18.541207 2 C s
80 -18.306962 3 C s 22 -14.143251 1 Cl s
166 -14.192478 7 Cl s 131 -5.631470 6 C py
52 5.059953 2 C px 25 -4.388896 1 Cl pz
169 2.890300 7 Cl pz 54 -2.839697 2 C pz
Vector 61 Occ=0.000000D+00 E= 9.001313D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.767830 2 C s 129 -32.677061 6 C s
81 12.945908 3 C px 130 10.567745 6 C px
53 8.315296 2 C py 82 6.675412 3 C py
52 6.589111 2 C px 22 -6.179873 1 Cl s
166 6.203629 7 Cl s 83 4.402430 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.006092D-01
MO Center= 3.2D-02, -3.6D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.970355 6 C s 51 10.307891 2 C s
52 9.079631 2 C px 131 7.088736 6 C py
195 5.136073 9 H s 215 5.136419 11 H s
205 -5.094211 10 H s 185 -5.033908 8 H s
132 4.502230 6 C pz 83 4.288459 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.061312D-01
MO Center= -5.0D-02, 7.1D-02, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.786204 2 C s 129 32.559282 6 C s
80 -27.399710 3 C s 22 -12.027903 1 Cl s
166 -12.043702 7 Cl s 76 -7.245043 3 C s
185 -4.282979 8 H s 215 -4.208346 11 H s
184 -3.718925 8 H s 214 -3.681391 11 H s
Vector 64 Occ=0.000000D+00 E= 1.463490D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.083796 2 C s 129 -55.887626 6 C s
22 -20.164851 1 Cl s 166 20.208306 7 Cl s
81 9.861093 3 C px 52 8.379090 2 C px
131 8.359974 6 C py 130 6.512348 6 C px
53 5.819733 2 C py 25 -4.952206 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.601858D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 45.141241 3 C s 129 -10.481906 6 C s
51 -10.046761 2 C s 22 -9.643096 1 Cl s
166 -9.491166 7 Cl s 82 -5.544840 3 C py
54 -4.963822 2 C pz 98 -4.974530 4 H s
108 -4.955303 5 H s 76 4.766325 3 C s
Vector 66 Occ=0.000000D+00 E= 1.911483D-01
MO Center= -6.0D-02, 8.3D-02, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.031327 3 C s 80 -9.462602 3 C s
51 6.363145 2 C s 129 6.348053 6 C s
72 -3.059361 3 C s 82 2.909280 3 C py
81 -2.119184 3 C px 83 1.867135 3 C pz
93 -1.631865 3 C dyy 95 -1.636923 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.975472D-01
MO Center= -7.2D-03, 1.4D-02, 7.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.681315 3 C s 166 -4.341491 7 Cl s
22 -4.274357 1 Cl s 82 -2.237569 3 C py
54 -2.199982 2 C pz 81 1.611405 3 C px
76 -1.488166 3 C s 83 -1.457922 3 C pz
130 1.352083 6 C px 132 1.275503 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221272D-01
MO Center= -1.7D-03, 1.1D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.043927 2 C s 125 -5.048978 6 C s
52 -4.715209 2 C px 131 -3.636409 6 C py
205 2.761284 10 H s 195 -2.747034 9 H s
129 2.709324 6 C s 51 -2.449849 2 C s
132 -2.315396 6 C pz 130 -2.093738 6 C px
Vector 69 Occ=0.000000D+00 E= 2.259275D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.793060 2 C s 129 -5.716292 6 C s
52 4.165496 2 C px 130 3.551442 6 C px
131 2.412324 6 C py 205 -2.416777 10 H s
195 2.381985 9 H s 150 2.119829 7 Cl s
6 -2.104949 1 Cl s 81 1.877669 3 C px
Vector 70 Occ=0.000000D+00 E= 2.282905D-01
MO Center= -2.6D-02, 3.4D-02, 8.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.979536 3 C s 22 -7.495392 1 Cl s
166 -7.483853 7 Cl s 51 5.884366 2 C s
129 5.763116 6 C s 131 -5.110922 6 C py
52 5.003316 2 C px 76 4.231961 3 C s
184 -3.375922 8 H s 214 -3.386688 11 H s
Vector 71 Occ=0.000000D+00 E= 2.337623D-01
MO Center= -1.8D-01, 2.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.161528 3 C pz 82 4.772210 3 C py
131 -4.140443 6 C py 109 3.731320 5 H s
99 -3.702567 4 H s 52 -3.529966 2 C px
51 3.148531 2 C s 195 -3.155233 9 H s
205 2.942410 10 H s 54 2.355518 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.347683D-01
MO Center= -1.5D-01, 2.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.865843 6 C s 51 17.694704 2 C s
22 -7.840839 1 Cl s 166 -7.787626 7 Cl s
47 4.514707 2 C s 125 4.442328 6 C s
204 -3.895927 10 H s 194 -3.836353 9 H s
80 -3.567562 3 C s 205 -2.915679 10 H s
Vector 73 Occ=0.000000D+00 E= 2.532525D-01
MO Center= -9.3D-02, 1.3D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.348169 6 C pz 83 -5.181269 3 C pz
51 5.142395 2 C s 129 -5.115582 6 C s
52 4.936310 2 C px 185 -4.856870 8 H s
215 4.866072 11 H s 53 -3.645164 2 C py
125 -3.600979 6 C s 47 3.563366 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627693D-01
MO Center= 7.7D-03, -7.6D-03, 6.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.974650 3 C s 51 -15.062751 2 C s
129 -15.035385 6 C s 76 -6.545445 3 C s
47 5.174291 2 C s 125 5.171839 6 C s
130 3.728453 6 C px 82 -2.745000 3 C py
53 -2.530334 2 C py 52 -2.229022 2 C px
Vector 75 Occ=0.000000D+00 E= 2.726248D-01
MO Center= -3.6D-03, 4.1D-03, -5.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.570744 6 C s 51 12.433258 2 C s
83 -6.229486 3 C pz 99 -5.318824 4 H s
109 5.313720 5 H s 82 5.247261 3 C py
52 5.003470 2 C px 185 -3.909478 8 H s
215 3.904896 11 H s 22 -3.786577 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.822859D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.039959 3 C s 129 -5.749719 6 C s
51 -5.580220 2 C s 76 -3.432371 3 C s
82 -2.371979 3 C py 81 1.753942 3 C px
6 -1.732888 1 Cl s 150 -1.720679 7 Cl s
83 -1.546458 3 C pz 72 1.391355 3 C s
Vector 77 Occ=0.000000D+00 E= 2.936527D-01
MO Center= -5.4D-02, 7.4D-02, 4.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.099102 2 C s 129 -20.117469 6 C s
52 4.940909 2 C px 81 4.812463 3 C px
166 4.251650 7 Cl s 22 -4.220536 1 Cl s
130 4.032124 6 C px 82 3.168281 3 C py
131 2.664930 6 C py 184 -2.646883 8 H s
Vector 78 Occ=0.000000D+00 E= 3.082154D-01
MO Center= 1.6D-02, -1.9D-02, -5.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.461204 3 C s 51 -8.523778 2 C s
129 -8.462745 6 C s 47 -5.554703 2 C s
125 -5.566871 6 C s 130 2.089656 6 C px
82 -1.992846 3 C py 54 -1.809085 2 C pz
205 1.812595 10 H s 76 -1.800747 3 C s
Vector 79 Occ=0.000000D+00 E= 3.156881D-01
MO Center= -1.0D-01, 1.4D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.369792 2 C px 51 2.219819 2 C s
129 -2.216368 6 C s 205 -1.855791 10 H s
195 1.838990 9 H s 185 -1.760363 8 H s
215 1.762633 11 H s 131 1.496501 6 C py
130 1.353730 6 C px 132 1.356295 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.278049D-01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.813636 2 C s 129 -5.776387 6 C s
82 3.064924 3 C py 81 2.369251 3 C px
109 2.332799 5 H s 99 -2.313578 4 H s
131 -2.087931 6 C py 83 -2.043496 3 C pz
195 -2.048732 9 H s 205 1.981239 10 H s
Vector 81 Occ=0.000000D+00 E= 3.283950D-01
MO Center= 4.0D-03, -1.2D-02, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.694953 1 Cl s 166 8.666937 7 Cl s
80 -6.269824 3 C s 131 4.529880 6 C py
51 -4.314185 2 C s 52 -4.206937 2 C px
129 -4.161830 6 C s 125 -3.051113 6 C s
47 -3.032340 2 C s 205 -2.895067 10 H s
Vector 82 Occ=0.000000D+00 E= 3.402136D-01
MO Center= -2.0D-01, 3.0D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.260477 3 C s 129 -13.605630 6 C s
51 -13.488897 2 C s 166 5.346228 7 Cl s
22 5.043172 1 Cl s 130 2.679620 6 C px
52 -2.119858 2 C px 53 -2.002790 2 C py
167 -1.713933 7 Cl px 109 -1.687835 5 H s
Vector 83 Occ=0.000000D+00 E= 3.423770D-01
MO Center= -1.7D-01, 2.0D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.516384 6 C s 47 -6.469504 2 C s
22 5.942812 1 Cl s 166 -5.662725 7 Cl s
82 3.855559 3 C py 81 3.402430 3 C px
131 -3.364224 6 C py 54 2.823611 2 C pz
99 -2.699155 4 H s 109 2.613602 5 H s
Vector 84 Occ=0.000000D+00 E= 3.854093D-01
MO Center= -4.1D-01, 5.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.586317 3 C s 129 -7.326864 6 C s
51 -7.266182 2 C s 76 4.281951 3 C s
22 -3.859822 1 Cl s 166 -3.852780 7 Cl s
205 2.765699 10 H s 195 2.744445 9 H s
82 -2.610870 3 C py 54 -2.486413 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.905005D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.238010 2 C s 125 -7.267406 6 C s
51 4.426542 2 C s 129 -4.319171 6 C s
194 -3.998614 9 H s 204 4.018224 10 H s
6 -2.710171 1 Cl s 150 2.703669 7 Cl s
132 -2.445865 6 C pz 52 -2.290932 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950269D-01
MO Center= 1.7D-02, -1.2D-02, -1.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.486506 3 C s 129 -9.739661 6 C s
51 -9.662164 2 C s 125 -6.757719 6 C s
47 -6.705897 2 C s 76 4.690604 3 C s
130 3.444814 6 C px 166 3.098302 7 Cl s
22 3.058867 1 Cl s 53 -3.004587 2 C py
Vector 87 Occ=0.000000D+00 E= 4.006212D-01
MO Center= -7.4D-02, 8.5D-02, 6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.167399 1 Cl s 166 -5.154264 7 Cl s
47 -4.408474 2 C s 125 4.363799 6 C s
131 -3.866996 6 C py 6 -3.078523 1 Cl s
150 3.058246 7 Cl s 52 -2.771638 2 C px
54 2.734866 2 C pz 194 -2.253511 9 H s
Vector 88 Occ=0.000000D+00 E= 4.075168D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.757172 3 C s 47 -3.286446 2 C s
125 -3.283064 6 C s 76 -3.064863 3 C s
78 -2.633253 3 C py 99 -2.627545 4 H s
109 -2.620157 5 H s 77 1.922868 3 C px
214 1.710493 11 H s 184 1.699301 8 H s
Vector 89 Occ=0.000000D+00 E= 4.278566D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.797992 6 C s 51 6.734188 2 C s
52 5.186659 2 C px 131 5.139901 6 C py
82 -4.183518 3 C py 98 3.927589 4 H s
108 -3.941079 5 H s 83 3.181618 3 C pz
79 3.019464 3 C pz 81 -2.920053 3 C px
Vector 90 Occ=0.000000D+00 E= 4.290278D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.262902 1 Cl s 166 8.293166 7 Cl s
47 7.044416 2 C s 125 7.019347 6 C s
80 -6.234161 3 C s 6 -4.584525 1 Cl s
150 -4.564056 7 Cl s 54 2.886034 2 C pz
82 2.893907 3 C py 194 -2.826460 9 H s
Vector 91 Occ=0.000000D+00 E= 4.334670D-01
MO Center= 7.0D-02, -9.5D-02, -6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.123716 2 C s 129 16.145319 6 C s
80 -16.016832 3 C s 47 5.769192 2 C s
125 5.752728 6 C s 76 -5.367765 3 C s
6 -4.824675 1 Cl s 150 -4.839452 7 Cl s
184 -3.341948 8 H s 214 -3.337702 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668111D-01
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.742109 6 C s 47 6.696942 2 C s
6 5.207208 1 Cl s 150 -5.206070 7 Cl s
77 5.101036 3 C px 130 -4.618623 6 C px
83 -4.446746 3 C pz 22 -4.362715 1 Cl s
166 4.357918 7 Cl s 51 -4.273211 2 C s
Vector 93 Occ=0.000000D+00 E= 4.780241D-01
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.713789 3 C s 76 19.674776 3 C s
51 -15.801496 2 C s 129 -14.967260 6 C s
47 -8.243707 2 C s 125 -7.958232 6 C s
108 -6.773102 5 H s 98 -6.706119 4 H s
72 -4.158262 3 C s 82 -4.106794 3 C py
Vector 94 Occ=0.000000D+00 E= 4.835252D-01
MO Center= -1.6D-01, 2.2D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.644005 6 C s 51 35.311351 2 C s
22 -10.134563 1 Cl s 166 10.014716 7 Cl s
125 -9.538295 6 C s 47 9.347862 2 C s
52 8.216814 2 C px 184 -6.645318 8 H s
214 6.619855 11 H s 82 5.660696 3 C py
Vector 95 Occ=0.000000D+00 E= 5.124484D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.021237 6 C s 51 -11.790162 2 C s
166 11.488247 7 Cl s 22 11.411160 1 Cl s
80 -8.595942 3 C s 54 3.807951 2 C pz
131 3.751348 6 C py 214 3.517591 11 H s
184 3.497580 8 H s 6 -2.956548 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.235919D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.253965 2 C s 129 -20.068131 6 C s
47 -10.412236 2 C s 125 10.420578 6 C s
22 -5.707938 1 Cl s 166 5.648089 7 Cl s
81 5.039688 3 C px 77 -4.147481 3 C px
130 3.775427 6 C px 53 3.258730 2 C py
Vector 97 Occ=0.000000D+00 E= 5.474456D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.113443 3 C s 47 -2.752817 2 C s
125 -2.755631 6 C s 126 2.742208 6 C px
129 2.357887 6 C s 51 2.289440 2 C s
6 -2.160734 1 Cl s 150 -2.168320 7 Cl s
72 -2.010166 3 C s 50 -1.961171 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.549511D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.105076 6 C s 51 16.906943 2 C s
22 -7.789028 1 Cl s 166 7.772275 7 Cl s
81 3.042403 3 C px 79 -2.578955 3 C pz
6 2.430339 1 Cl s 150 -2.439484 7 Cl s
83 2.380596 3 C pz 53 2.268066 2 C py
Vector 99 Occ=0.000000D+00 E= 5.681040D-01
MO Center= -1.1D-01, 1.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.134306 3 C s 51 -18.044905 2 C s
129 -17.964130 6 C s 76 -10.564102 3 C s
82 -3.607864 3 C py 130 3.481875 6 C px
125 3.157565 6 C s 47 3.094544 2 C s
81 2.627569 3 C px 72 2.415331 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915638D-01
MO Center= -5.7D-02, 7.0D-02, 4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.575779 2 C s 129 -4.424772 6 C s
47 -3.435720 2 C s 125 3.415359 6 C s
79 -2.243855 3 C pz 52 1.836903 2 C px
131 1.495686 6 C py 22 -1.310458 1 Cl s
166 1.301218 7 Cl s 43 1.280239 2 C s
Vector 101 Occ=0.000000D+00 E= 6.237061D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.957752 2 C s 129 -4.911450 6 C s
47 -2.365174 2 C s 125 2.296690 6 C s
48 -2.066400 2 C px 150 1.567474 7 Cl s
6 -1.538801 1 Cl s 127 -1.412557 6 C py
43 1.401375 2 C s 121 -1.386373 6 C s
Vector 102 Occ=0.000000D+00 E= 6.396916D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.406438 3 C s 47 -9.480591 2 C s
125 -9.502606 6 C s 51 8.081730 2 C s
129 8.090851 6 C s 80 -7.439129 3 C s
6 3.914962 1 Cl s 150 3.913137 7 Cl s
72 -3.591504 3 C s 22 -3.356528 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.805452D-01
MO Center= 5.0D-02, -7.1D-02, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.695793 2 C s 129 -11.682778 6 C s
47 -10.311065 2 C s 125 10.299061 6 C s
6 6.588487 1 Cl s 150 -6.568448 7 Cl s
22 -4.311930 1 Cl s 166 4.309831 7 Cl s
43 2.645227 2 C s 121 -2.640800 6 C s
Vector 104 Occ=0.000000D+00 E= 6.996084D-01
MO Center= 3.5D-02, -4.5D-02, -2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.082130 3 C s 6 -6.750341 1 Cl s
150 -6.769554 7 Cl s 72 -4.777356 3 C s
51 -4.532008 2 C s 129 -4.552278 6 C s
47 -3.881246 2 C s 125 -3.858657 6 C s
22 3.684841 1 Cl s 166 3.695067 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.855219D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.576799 2 C s 125 -5.603788 6 C s
6 -4.663859 1 Cl s 150 4.663060 7 Cl s
83 -3.121198 3 C pz 126 2.213625 6 C px
82 2.185732 3 C py 48 2.132638 2 C px
49 2.092228 2 C py 127 1.986724 6 C py
Vector 106 Occ=0.000000D+00 E= 8.083027D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.350452 3 C s 47 -6.068495 2 C s
125 -5.990183 6 C s 78 -2.499282 3 C py
126 2.176774 6 C px 77 1.825106 3 C px
80 -1.793485 3 C s 52 1.618106 2 C px
79 -1.613298 3 C pz 6 1.547582 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.360832D-01
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.866515 6 C s 51 5.836666 2 C s
125 -5.731345 6 C s 47 5.698806 2 C s
6 -3.460264 1 Cl s 150 3.446576 7 Cl s
52 2.711012 2 C px 184 -1.874330 8 H s
214 1.878526 11 H s 131 1.720906 6 C py
Vector 108 Occ=0.000000D+00 E= 8.424808D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.328818 3 C s 125 -5.564105 6 C s
47 -5.506932 2 C s 150 2.704962 7 Cl s
6 2.661915 1 Cl s 51 2.354942 2 C s
72 -2.355043 3 C s 78 -2.318498 3 C py
129 2.272824 6 C s 48 -2.245709 2 C px
Vector 109 Occ=0.000000D+00 E= 8.678258D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.790806 2 C px 127 3.578675 6 C py
47 3.065922 2 C s 125 -3.066311 6 C s
51 2.992698 2 C s 129 -2.989215 6 C s
77 -2.278944 3 C px 193 2.243131 9 H s
203 -2.244939 10 H s 78 -2.145932 3 C py
Vector 110 Occ=0.000000D+00 E= 8.886456D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.395362 3 C s 125 -3.649740 6 C s
47 -3.624932 2 C s 76 3.354907 3 C s
51 -2.665261 2 C s 129 -2.643031 6 C s
128 1.961461 6 C pz 49 1.915593 2 C py
72 -1.620017 3 C s 22 -1.404938 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.482551D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.853219 6 C s 47 -3.831469 2 C s
6 3.785209 1 Cl s 150 3.796712 7 Cl s
128 -2.400626 6 C pz 50 2.039137 2 C pz
121 1.407176 6 C s 43 1.396709 2 C s
61 1.361158 2 C dxx 78 1.336054 3 C py
Vector 112 Occ=0.000000D+00 E= 9.671602D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.842294 2 C s 125 -3.806255 6 C s
127 3.746647 6 C py 51 3.162817 2 C s
129 -3.171516 6 C s 48 3.134649 2 C px
6 -2.818116 1 Cl s 150 2.793243 7 Cl s
77 -2.184896 3 C px 50 -2.079931 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.879708D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.674092 6 C s 51 3.647936 2 C s
128 2.659375 6 C pz 77 2.352432 3 C px
78 2.300143 3 C py 22 -2.184363 1 Cl s
166 2.181156 7 Cl s 50 1.975226 2 C pz
183 -1.770635 8 H s 213 1.769052 11 H s
Vector 114 Occ=0.000000D+00 E= 9.974274D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.328042 2 C s 129 -7.358966 6 C s
79 -5.956643 3 C pz 128 3.784965 6 C pz
78 3.421678 3 C py 81 2.560181 3 C px
49 -2.516482 2 C py 50 2.495321 2 C pz
98 -2.495971 4 H s 108 2.480339 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004971D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.604221 3 C s 125 4.421296 6 C s
47 4.384066 2 C s 6 -3.488217 1 Cl s
150 -3.498282 7 Cl s 76 -1.889308 3 C s
121 -1.764562 6 C s 43 -1.747507 2 C s
61 -1.748714 2 C dxx 51 -1.599744 2 C s
Vector 116 Occ=0.000000D+00 E= 1.016137D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.212359 2 C s 129 6.212640 6 C s
76 -6.081063 3 C s 80 -5.573024 3 C s
47 5.315978 2 C s 125 5.309018 6 C s
78 2.454517 3 C py 22 -2.241064 1 Cl s
166 -2.242780 7 Cl s 48 2.220857 2 C px
Vector 117 Occ=0.000000D+00 E= 1.076301D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.371574 6 C s 47 6.219234 2 C s
80 -3.862854 3 C s 76 -3.698718 3 C s
126 -2.997596 6 C px 50 2.867054 2 C pz
22 2.236434 1 Cl s 166 2.200269 7 Cl s
72 -1.943561 3 C s 61 -1.825584 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.079192D+00
MO Center= -2.4D-01, 3.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.564547 2 C s 125 -6.432908 6 C s
77 2.600647 3 C px 51 2.385841 2 C s
129 -2.378823 6 C s 126 2.257691 6 C px
65 2.235660 2 C dyz 131 2.059701 6 C py
48 1.961083 2 C px 52 1.949925 2 C px
Vector 119 Occ=0.000000D+00 E= 1.101014D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.637400 2 C s 125 -7.633391 6 C s
43 -3.053278 2 C s 121 3.054179 6 C s
131 2.669550 6 C py 48 2.610160 2 C px
52 2.544785 2 C px 64 -2.518348 2 C dyy
126 2.208907 6 C px 194 2.149437 9 H s
Vector 120 Occ=0.000000D+00 E= 1.115190D+00
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.651623 3 C s 126 3.159027 6 C px
95 2.926261 3 C dzz 49 -2.583445 2 C py
22 -2.462044 1 Cl s 166 -2.470845 7 Cl s
93 2.157375 3 C dyy 90 2.006564 3 C dxx
97 -1.875820 4 H s 107 -1.876149 5 H s
Vector 121 Occ=0.000000D+00 E= 1.120563D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.975705 3 C s 78 -3.121743 3 C py
76 2.662448 3 C s 63 -2.449879 2 C dxz
77 2.271817 3 C px 79 -2.014812 3 C pz
139 -2.003252 6 C dxx 150 -1.985482 7 Cl s
6 -1.971698 1 Cl s 43 -1.792079 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141926D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.953583 2 C s 129 -7.924566 6 C s
6 -3.440035 1 Cl s 150 3.432662 7 Cl s
126 -3.323724 6 C px 50 -2.878701 2 C pz
49 -1.980890 2 C py 130 1.940428 6 C px
83 1.848177 3 C pz 52 1.752328 2 C px
Vector 123 Occ=0.000000D+00 E= 1.195685D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.956757 2 C s 129 -5.862671 6 C s
79 -2.292211 3 C pz 125 -2.129940 6 C s
47 1.929853 2 C s 48 1.577500 2 C px
81 1.477724 3 C px 126 1.453605 6 C px
77 -1.409282 3 C px 203 -1.378859 10 H s
Vector 124 Occ=0.000000D+00 E= 1.203783D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.648858 3 C s 47 5.378566 2 C s
125 5.292065 6 C s 129 -3.876364 6 C s
51 -3.694551 2 C s 61 -3.567719 2 C dxx
43 -3.371145 2 C s 121 -3.322681 6 C s
139 -3.220236 6 C dxx 94 2.901721 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213639D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.904100 6 C s 51 4.874765 2 C s
77 3.633684 3 C px 48 2.319602 2 C px
6 -2.173240 1 Cl s 126 2.183852 6 C px
63 2.167408 2 C dxz 150 2.172189 7 Cl s
47 1.882459 2 C s 139 -1.861840 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.274956D+00
MO Center= -4.7D-01, 7.0D-01, 4.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.891092 3 C s 76 3.443920 3 C s
125 -2.910135 6 C s 47 -2.667082 2 C s
98 -2.560497 4 H s 108 -2.321756 5 H s
126 2.312494 6 C px 166 -2.239667 7 Cl s
22 -2.193044 1 Cl s 140 1.957574 6 C dxy
Vector 127 Occ=0.000000D+00 E= 1.276011D+00
MO Center= -6.9D-01, 9.0D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.078390 2 C s 108 2.985280 5 H s
125 -2.843624 6 C s 98 -2.772153 4 H s
82 2.520811 3 C py 79 -2.119651 3 C pz
81 2.126699 3 C px 62 -1.927817 2 C dxy
43 -1.865791 2 C s 129 -1.785271 6 C s
Vector 128 Occ=0.000000D+00 E= 1.278700D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.150085 6 C s 51 5.112699 2 C s
214 -2.964956 11 H s 184 -2.946302 8 H s
183 -2.379814 8 H s 213 -2.391623 11 H s
76 -2.240815 3 C s 166 -2.091261 7 Cl s
22 -2.054984 1 Cl s 48 1.932156 2 C px
Vector 129 Occ=0.000000D+00 E= 1.315049D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.002656 6 C s 51 14.099317 2 C s
47 -9.660945 2 C s 125 9.679695 6 C s
52 4.101555 2 C px 166 3.674552 7 Cl s
130 3.642750 6 C px 121 -3.576383 6 C s
22 -3.538479 1 Cl s 144 -3.547527 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.317311D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.028393 3 C s 51 -14.367366 2 C s
129 -13.397404 6 C s 72 3.251805 3 C s
43 -2.640375 2 C s 121 -2.412751 6 C s
76 -2.266547 3 C s 93 2.187392 3 C dyy
22 2.158169 1 Cl s 82 -2.092275 3 C py
Vector 131 Occ=0.000000D+00 E= 1.348712D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.237388 2 C s 129 -8.265924 6 C s
47 6.807371 2 C s 125 -6.820007 6 C s
22 -3.116601 1 Cl s 166 3.129409 7 Cl s
97 2.883540 4 H s 107 -2.877998 5 H s
79 2.159256 3 C pz 204 2.098924 10 H s
Vector 132 Occ=0.000000D+00 E= 1.376664D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.775140 3 C s 47 -12.570970 2 C s
125 -12.570138 6 C s 80 8.387093 3 C s
72 -8.098429 3 C s 95 -6.261176 3 C dzz
93 -6.131257 3 C dyy 90 -5.766019 3 C dxx
43 3.732448 2 C s 121 3.734798 6 C s
Vector 133 Occ=0.000000D+00 E= 1.409826D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.224626 3 C s 47 3.215488 2 C s
125 3.080991 6 C s 64 -2.650783 2 C dyy
93 -2.328620 3 C dyy 92 2.274716 3 C dxz
141 2.273325 6 C dxz 94 -2.091697 3 C dyz
6 -2.019438 1 Cl s 150 -1.995626 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.411401D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.310226 2 C s 129 -14.361351 6 C s
22 -3.912368 1 Cl s 166 3.922390 7 Cl s
107 3.367479 5 H s 97 -3.347541 4 H s
125 -3.220120 6 C s 47 3.126614 2 C s
214 2.959284 11 H s 184 -2.922313 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458181D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.224452 3 C s 76 8.180216 3 C s
51 6.402368 2 C s 129 6.361645 6 C s
95 -3.100979 3 C dzz 72 -3.082339 3 C s
64 2.812578 2 C dyy 43 2.744063 2 C s
121 2.714461 6 C s 141 -2.709656 6 C dxz
Vector 136 Occ=0.000000D+00 E= 1.476873D+00
MO Center= -8.9D-02, 1.2D-01, 8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.418321 2 C s 125 -8.350845 6 C s
61 -4.220056 2 C dxx 193 3.400493 9 H s
203 -3.406790 10 H s 43 -3.369175 2 C s
121 3.373484 6 C s 150 -3.262957 7 Cl s
6 3.246295 1 Cl s 142 3.035761 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.502193D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.394605 3 C s 80 -9.044794 3 C s
72 -6.423685 3 C s 125 -5.883206 6 C s
47 -5.797200 2 C s 93 -4.027972 3 C dyy
95 -3.858861 3 C dzz 78 -3.725429 3 C py
97 3.574202 4 H s 107 3.585665 5 H s
Vector 138 Occ=0.000000D+00 E= 1.622790D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.212399 1 Cl s 150 12.229223 7 Cl s
22 -7.799614 1 Cl s 166 -7.810252 7 Cl s
80 4.516301 3 C s 51 4.263961 2 C s
129 4.276520 6 C s 37 -3.822071 1 Cl dzz
179 -3.787777 7 Cl dyy 181 -3.771399 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.653796D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.786451 1 Cl s 150 -11.770528 7 Cl s
47 -5.527279 2 C s 125 5.532679 6 C s
22 -5.142709 1 Cl s 166 5.135517 7 Cl s
51 4.490410 2 C s 129 -4.474366 6 C s
37 -3.565877 1 Cl dzz 179 3.533844 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113385D+00
MO Center= 3.0D-01, -3.0D-01, 4.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.415814 1 Cl py 125 -1.364600 6 C s
47 1.286518 2 C s 14 -1.254253 1 Cl py
162 -1.233621 7 Cl pz 159 1.098006 7 Cl pz
160 0.983154 7 Cl px 215 -0.955146 11 H s
20 -0.918260 1 Cl py 157 -0.865862 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115697D+00
MO Center= 9.3D-02, -2.4D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.934534 3 C s 17 -1.407102 1 Cl py
76 1.280258 3 C s 162 -1.273692 7 Cl pz
14 1.239030 1 Cl py 159 1.106755 7 Cl pz
16 0.849143 1 Cl px 185 -0.849060 8 H s
20 0.840936 1 Cl py 165 0.812966 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152718D+00
MO Center= 2.0D-01, -2.9D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.681038 3 C s 166 -2.551113 7 Cl s
22 -2.524001 1 Cl s 76 -1.564398 3 C s
54 -1.221227 2 C pz 160 -1.148752 7 Cl px
157 0.998679 7 Cl px 82 -0.979416 3 C py
16 0.903095 1 Cl px 72 0.875692 3 C s
Vector 143 Occ=0.000000D+00 E= 2.153792D+00
MO Center= 2.2D-01, -2.9D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.029915 2 C s 129 -3.028691 6 C s
16 -1.464986 1 Cl px 185 -1.429664 8 H s
215 1.425572 11 H s 13 1.265044 1 Cl px
22 -1.185170 1 Cl s 166 1.153810 7 Cl s
161 -1.118322 7 Cl py 19 0.977050 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.182792D+00
MO Center= 1.5D-01, -2.0D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.182345 3 C s 129 -1.956401 6 C s
51 -1.938625 2 C s 22 -1.112618 1 Cl s
166 -1.113564 7 Cl s 125 -0.952790 6 C s
16 0.945039 1 Cl px 47 -0.930927 2 C s
76 -0.910780 3 C s 172 0.808557 7 Cl dxz
Vector 145 Occ=0.000000D+00 E= 2.202002D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.205467 2 C s 129 -2.170039 6 C s
83 -1.262949 3 C pz 82 1.184241 3 C py
125 0.995341 6 C s 47 -0.970202 2 C s
99 -0.903351 4 H s 109 0.906286 5 H s
108 0.865272 5 H s 98 -0.860138 4 H s
Vector 146 Occ=0.000000D+00 E= 2.230462D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.722304 2 C s 125 -2.725956 6 C s
6 -1.094019 1 Cl s 150 1.086392 7 Cl s
43 -0.998307 2 C s 121 0.996580 6 C s
27 -0.898842 1 Cl dxy 171 0.877792 7 Cl dxy
172 0.820304 7 Cl dxz 61 -0.815142 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.235131D+00
MO Center= 1.9D-01, -2.6D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.568868 3 C s 125 -1.427760 6 C s
18 -1.372147 1 Cl pz 47 -1.365817 2 C s
161 -1.211841 7 Cl py 80 1.037876 3 C s
15 1.003287 1 Cl pz 158 0.896533 7 Cl py
72 -0.858173 3 C s 93 -0.703086 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.246136D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.252470 3 C s 76 8.010185 3 C s
47 -4.168775 2 C s 125 -4.133085 6 C s
51 -3.949582 2 C s 129 -3.962489 6 C s
72 -2.282547 3 C s 93 -1.309588 3 C dyy
126 1.305835 6 C px 95 -1.233830 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.286636D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.751691 2 C s 129 -2.752789 6 C s
22 -1.654846 1 Cl s 166 1.652994 7 Cl s
18 1.338505 1 Cl pz 131 1.325718 6 C py
52 1.074253 2 C px 15 -0.981628 1 Cl pz
174 0.865976 7 Cl dyz 161 -0.841254 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321379D+00
MO Center= 1.1D-01, -1.5D-01, -9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.485212 2 C s 129 -2.481725 6 C s
125 1.191478 6 C s 47 -1.174935 2 C s
83 -1.131533 3 C pz 82 1.120363 3 C py
99 -0.940742 4 H s 109 0.943406 5 H s
30 0.905899 1 Cl dyz 183 0.864235 8 H s
Vector 151 Occ=0.000000D+00 E= 2.351865D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.207251 6 C s 51 3.148301 2 C s
52 2.000022 2 C px 132 1.460519 6 C pz
131 1.236370 6 C py 185 -1.133469 8 H s
215 1.137765 11 H s 214 1.060807 11 H s
184 -1.052043 8 H s 28 1.006145 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361668D+00
MO Center= 1.2D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.739836 3 C s 80 3.096041 3 C s
51 -2.740832 2 C s 129 -2.704738 6 C s
72 -2.277679 3 C s 47 -2.123757 2 C s
125 -2.115726 6 C s 78 -1.638270 3 C py
95 -1.417777 3 C dzz 93 -1.322928 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408998D+00
MO Center= 4.5D-02, -6.0D-02, -3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.873089 3 C s 51 -3.527364 2 C s
129 -3.514693 6 C s 76 -1.821977 3 C s
125 1.563327 6 C s 47 1.547633 2 C s
6 -1.245199 1 Cl s 150 -1.245022 7 Cl s
34 -1.022759 1 Cl dxz 28 1.001579 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.528720D+00
MO Center= 3.7D-02, -5.9D-02, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.223193 1 Cl s 150 -4.194628 7 Cl s
47 -2.971588 2 C s 51 -2.973355 2 C s
125 2.947282 6 C s 129 2.944606 6 C s
50 1.826196 2 C pz 127 -1.421758 6 C py
185 1.410825 8 H s 215 -1.409000 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542377D+00
MO Center= 1.2D-01, -1.6D-01, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.614677 7 Cl s 6 4.585261 1 Cl s
76 -3.424026 3 C s 129 -2.922762 6 C s
51 -2.900644 2 C s 50 1.762809 2 C pz
22 1.475233 1 Cl s 166 1.477814 7 Cl s
127 1.389787 6 C py 35 -1.247403 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.591346D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.361695 2 C s 125 -4.370004 6 C s
6 -2.718446 1 Cl s 150 2.719412 7 Cl s
213 2.409891 11 H s 183 -2.392884 8 H s
78 1.419848 3 C py 79 -1.329950 3 C pz
193 -1.309056 9 H s 203 1.251669 10 H s
Vector 157 Occ=0.000000D+00 E= 2.605784D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.688986 3 C s 203 3.103539 10 H s
193 3.081726 9 H s 80 -1.981904 3 C s
48 1.417480 2 C px 72 -1.198870 3 C s
199 1.123072 9 H px 52 -1.095594 2 C px
127 -1.061111 6 C py 125 -1.054499 6 C s
Vector 158 Occ=0.000000D+00 E= 2.660944D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.470342 3 C s 51 -5.786498 2 C s
129 -5.778697 6 C s 76 -4.833417 3 C s
97 3.083748 4 H s 107 3.086263 5 H s
47 3.037831 2 C s 125 3.038071 6 C s
183 -2.567605 8 H s 213 -2.564490 11 H s
Vector 159 Occ=0.000000D+00 E= 2.714917D+00
MO Center= -4.5D-01, 6.0D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.602666 2 C s 129 -6.593656 6 C s
125 -2.792515 6 C s 47 2.761497 2 C s
193 2.671461 9 H s 203 -2.654944 10 H s
97 -2.346905 4 H s 107 2.355029 5 H s
48 2.326733 2 C px 22 -2.012038 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770290D+00
MO Center= -4.4D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.462214 6 C s 51 2.222436 2 C s
47 -2.103471 2 C s 183 1.952353 8 H s
125 -1.916643 6 C s 213 1.860108 11 H s
80 1.510196 3 C s 97 1.433528 4 H s
107 1.393807 5 H s 203 1.329085 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772371D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993830 2 C s 129 -2.845669 6 C s
125 -2.385599 6 C s 47 2.245720 2 C s
6 -2.002408 1 Cl s 150 1.999981 7 Cl s
48 1.412764 2 C px 79 -1.302139 3 C pz
213 1.292623 11 H s 183 -1.174881 8 H s
Vector 162 Occ=0.000000D+00 E= 2.795081D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.293151 2 C s 129 -3.276445 6 C s
193 3.206472 9 H s 203 -3.205721 10 H s
48 3.017348 2 C px 97 2.617764 4 H s
107 -2.599345 5 H s 127 2.506554 6 C py
47 2.456491 2 C s 125 -2.462191 6 C s
Vector 163 Occ=0.000000D+00 E= 2.901439D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.275612 3 C s 193 -2.052824 9 H s
203 -2.055441 10 H s 47 2.013379 2 C s
125 2.013048 6 C s 51 -1.551903 2 C s
129 -1.555339 6 C s 213 -0.736829 11 H s
183 -0.730473 8 H s 98 -0.663025 4 H s
Vector 164 Occ=0.000000D+00 E= 3.062804D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.220432 8 H s 213 2.229736 11 H s
76 -1.761518 3 C s 128 1.222808 6 C pz
51 1.108724 2 C s 129 1.113352 6 C s
141 1.065661 6 C dxz 49 0.937733 2 C py
62 0.887460 2 C dxy 64 -0.822273 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.067046D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.103228 4 H s 107 -2.103838 5 H s
193 -2.068892 9 H s 203 2.070160 10 H s
79 2.001741 3 C pz 48 -1.489028 2 C px
125 1.424418 6 C s 128 -1.419075 6 C pz
47 -1.409219 2 C s 78 -1.297182 3 C py
Vector 166 Occ=0.000000D+00 E= 3.131934D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.065411 3 C s 125 -3.599385 6 C s
47 -3.579211 2 C s 80 3.394845 3 C s
51 -2.104481 2 C s 129 -2.077272 6 C s
78 -1.537458 3 C py 107 1.489122 5 H s
97 1.479230 4 H s 126 1.346955 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147554D+00
MO Center= -4.4D-01, 6.1D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.612545 2 C pz 47 1.376446 2 C s
125 -1.332007 6 C s 77 1.311782 3 C px
126 1.208732 6 C px 82 -1.071405 3 C py
81 -0.996007 3 C px 78 0.943664 3 C py
128 0.946178 6 C pz 18 0.890560 1 Cl pz
Vector 168 Occ=0.000000D+00 E= 3.173880D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.855757 6 C py 18 -1.401038 1 Cl pz
77 -1.375986 3 C px 50 -1.311228 2 C pz
79 -1.311417 3 C pz 97 -1.299383 4 H s
48 1.286332 2 C px 107 1.290512 5 H s
6 -1.264980 1 Cl s 49 -1.251156 2 C py
Vector 169 Occ=0.000000D+00 E= 3.194038D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.825539 3 C s 51 -2.057839 2 C s
129 -2.061959 6 C s 50 -1.732961 2 C pz
46 -1.543362 2 C pz 80 1.534778 3 C s
18 -1.418254 1 Cl pz 124 1.238255 6 C pz
121 -1.214951 6 C s 43 -1.207135 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254624D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.089503 2 C s 125 -4.089473 6 C s
43 -2.533574 2 C s 121 2.531441 6 C s
193 2.524002 9 H s 203 -2.528253 10 H s
61 -2.122763 2 C dxx 183 2.043594 8 H s
213 -2.037570 11 H s 126 1.906027 6 C px
Vector 171 Occ=0.000000D+00 E= 3.276761D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.883692 3 C s 125 -2.345019 6 C s
47 -2.324130 2 C s 129 2.150518 6 C s
51 2.122296 2 C s 80 -1.988862 3 C s
78 -1.451511 3 C py 193 1.334437 9 H s
203 1.325688 10 H s 62 -1.209325 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306986D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.744228 3 C s 51 -3.063630 2 C s
129 -2.956319 6 C s 126 -1.372055 6 C px
62 1.084579 2 C dxy 72 -1.087252 3 C s
76 -1.035999 3 C s 94 -1.033768 3 C dyz
48 0.967973 2 C px 49 0.886101 2 C py
Vector 173 Occ=0.000000D+00 E= 3.309492D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.296465 6 C s 51 2.124350 2 C s
47 -1.744894 2 C s 125 1.745252 6 C s
43 0.990212 2 C s 121 -0.975468 6 C s
65 -0.958674 2 C dyz 137 -0.930226 6 C dyz
140 -0.853697 6 C dxy 144 -0.850883 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.349240D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.950941 2 C s 129 -3.934401 6 C s
79 -2.221130 3 C pz 49 -1.628952 2 C py
62 -1.580385 2 C dxy 183 -1.436546 8 H s
213 1.433597 11 H s 78 1.254294 3 C py
203 1.232485 10 H s 81 1.225126 3 C px
Vector 175 Occ=0.000000D+00 E= 3.390421D+00
MO Center= -6.7D-01, 9.2D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.768121 3 C px 125 -3.177216 6 C s
47 3.134854 2 C s 51 -3.135625 2 C s
129 3.125410 6 C s 81 -1.888239 3 C px
78 1.773147 3 C py 94 -1.583874 3 C dyz
126 1.551274 6 C px 73 1.540152 3 C px
Vector 176 Occ=0.000000D+00 E= 3.395004D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.805922 2 C s 129 -3.820034 6 C s
183 -2.471314 8 H s 213 2.458545 11 H s
128 1.944416 6 C pz 97 -1.912856 4 H s
107 1.906106 5 H s 48 1.824878 2 C px
124 1.831117 6 C pz 193 1.748747 9 H s
Vector 177 Occ=0.000000D+00 E= 3.397210D+00
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.210957 8 H s 213 2.217038 11 H s
80 2.170838 3 C s 72 -1.638156 3 C s
129 -1.605516 6 C s 49 1.568422 2 C py
107 1.565936 5 H s 128 1.568717 6 C pz
97 1.554446 4 H s 92 -1.541629 3 C dxz
Vector 178 Occ=0.000000D+00 E= 3.411916D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.262911 3 C s 47 -1.834547 2 C s
80 1.827808 3 C s 125 -1.775960 6 C s
126 1.589004 6 C px 92 1.542536 3 C dxz
94 1.513841 3 C dyz 50 -1.173735 2 C pz
65 -1.173265 2 C dyz 143 -1.080961 6 C dyz
Vector 179 Occ=0.000000D+00 E= 3.488199D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.665292 3 C s 72 2.489827 3 C s
97 -2.493335 4 H s 107 -2.473304 5 H s
47 -2.126223 2 C s 125 -2.129159 6 C s
126 1.900525 6 C px 92 -1.855853 3 C dxz
93 1.771829 3 C dyy 43 1.636240 2 C s
Vector 180 Occ=0.000000D+00 E= 3.500617D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.783858 3 C dxy 85 -1.416636 3 C dxy
80 1.215867 3 C s 63 1.202380 2 C dxz
140 1.058157 6 C dxy 94 -0.904770 3 C dyz
92 0.838637 3 C dxz 97 0.819065 4 H s
88 0.808357 3 C dyz 107 0.806249 5 H s
Vector 181 Occ=0.000000D+00 E= 3.558109D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.630965 4 H s 107 -3.636577 5 H s
51 3.179683 2 C s 129 -3.182153 6 C s
75 2.476739 3 C pz 47 -2.218752 2 C s
125 2.223919 6 C s 92 -2.152003 3 C dxz
93 -1.925877 3 C dyy 79 1.844351 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.580711D+00
MO Center= -2.4D-01, 3.7D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.069047 2 C s 129 -2.983795 6 C s
47 -2.267488 2 C s 125 2.023228 6 C s
203 -1.729264 10 H s 63 -1.595626 2 C dxz
143 1.553232 6 C dyz 141 1.503270 6 C dxz
140 1.389163 6 C dxy 193 1.229920 9 H s
Vector 183 Occ=0.000000D+00 E= 3.584482D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.832476 9 H s 203 2.567132 10 H s
95 -2.418423 3 C dzz 61 -2.126294 2 C dxx
76 2.056615 3 C s 94 2.014925 3 C dyz
72 -1.917405 3 C s 213 -1.816067 11 H s
183 -1.665203 8 H s 48 1.597924 2 C px
Vector 184 Occ=0.000000D+00 E= 3.677463D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.446194 3 C s 51 -4.729016 2 C s
129 -4.713544 6 C s 98 -1.135653 4 H s
108 -1.133512 5 H s 122 -1.093155 6 C px
130 1.002658 6 C px 91 -0.977399 3 C dxy
74 0.904117 3 C py 126 -0.876893 6 C px
Vector 185 Occ=0.000000D+00 E= 3.716997D+00
MO Center= -1.1D-01, 1.5D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.238800 6 C s 51 2.225644 2 C s
48 1.269261 2 C px 52 1.266560 2 C px
125 -1.162724 6 C s 47 1.154491 2 C s
128 1.112756 6 C pz 6 -1.002201 1 Cl s
150 1.001367 7 Cl s 79 -0.960227 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.771981D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.141957 3 C s 129 -1.904729 6 C s
51 -1.890177 2 C s 76 1.672808 3 C s
125 -0.953229 6 C s 47 -0.938800 2 C s
22 0.594871 1 Cl s 166 0.597186 7 Cl s
48 -0.586260 2 C px 57 -0.586632 2 C dxz
Vector 187 Occ=0.000000D+00 E= 3.780405D+00
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.913976 2 C s 125 -0.898100 6 C s
141 -0.697006 6 C dxz 62 0.658948 2 C dxy
79 -0.543741 3 C pz 129 0.538459 6 C s
51 -0.524682 2 C s 140 -0.525379 6 C dxy
183 0.486426 8 H s 213 -0.488522 11 H s
Vector 188 Occ=0.000000D+00 E= 3.826829D+00
MO Center= -6.2D-01, 8.6D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.531196 3 C s 51 -2.665579 2 C s
129 -2.665766 6 C s 76 -1.747751 3 C s
78 1.169638 3 C py 97 -1.148798 4 H s
107 -1.147960 5 H s 72 1.078130 3 C s
108 -0.962999 5 H s 98 -0.952972 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844823D+00
MO Center= -8.1D-01, 1.1D+00, 7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.387185 3 C pz 193 -1.214322 9 H s
203 1.213153 10 H s 79 1.091565 3 C pz
98 1.092720 4 H s 108 -1.078626 5 H s
78 -1.056843 3 C py 61 0.974882 2 C dxx
43 0.917349 2 C s 121 -0.918285 6 C s
Vector 190 Occ=0.000000D+00 E= 3.878391D+00
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.397047 3 C s 129 -2.076665 6 C s
51 -2.064300 2 C s 82 -0.692386 3 C py
97 -0.677058 4 H s 107 -0.672565 5 H s
72 0.611951 3 C s 6 -0.594205 1 Cl s
150 -0.595752 7 Cl s 128 0.592587 6 C pz
Vector 191 Occ=0.000000D+00 E= 3.918228D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.892770 2 C s 129 -2.880300 6 C s
79 -1.584859 3 C pz 49 -1.120383 2 C py
6 1.003500 1 Cl s 150 -1.001012 7 Cl s
47 -0.915536 2 C s 125 0.896613 6 C s
127 -0.838989 6 C py 126 -0.824371 6 C px
Vector 192 Occ=0.000000D+00 E= 3.943907D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.456571 2 C s 129 -2.421689 6 C s
50 -1.155071 2 C pz 127 0.944855 6 C py
81 0.843552 3 C px 82 0.833007 3 C py
77 -0.756160 3 C px 191 0.659471 8 H pz
98 -0.648065 4 H s 108 0.643381 5 H s
Vector 193 Occ=0.000000D+00 E= 3.948449D+00
MO Center= -2.7D-01, 4.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.344521 3 C s 50 -1.426426 2 C pz
72 -1.253384 3 C s 80 1.211978 3 C s
47 -1.029944 2 C s 125 -1.031228 6 C s
127 -1.025507 6 C py 150 -0.966047 7 Cl s
6 -0.960976 1 Cl s 93 -0.912713 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.027982D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.470509 2 C s 129 -3.477471 6 C s
193 -1.218471 9 H s 203 1.219857 10 H s
22 -1.200209 1 Cl s 166 1.203956 7 Cl s
77 -1.174828 3 C px 122 -1.051486 6 C px
81 0.756767 3 C px 125 -0.746342 6 C s
Vector 195 Occ=0.000000D+00 E= 4.049705D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.554092 3 C s 47 -2.964372 2 C s
125 -2.943205 6 C s 80 2.641935 3 C s
78 -1.369962 3 C py 72 -1.268037 3 C s
48 -1.198948 2 C px 51 -1.161413 2 C s
126 1.150637 6 C px 129 -1.118792 6 C s
Vector 196 Occ=0.000000D+00 E= 4.085601D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.402509 2 C s 129 -4.403489 6 C s
22 -2.085650 1 Cl s 166 2.085873 7 Cl s
47 1.664756 2 C s 125 -1.671392 6 C s
6 1.170709 1 Cl s 150 -1.173645 7 Cl s
73 -1.090719 3 C px 184 -1.035587 8 H s
Vector 197 Occ=0.000000D+00 E= 4.134748D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.863240 3 C s 76 2.714124 3 C s
72 -1.440385 3 C s 78 -1.372778 3 C py
95 -1.169048 3 C dzz 77 1.002588 3 C px
61 -0.918249 2 C dxx 79 -0.891186 3 C pz
126 -0.894202 6 C px 47 0.847400 2 C s
Vector 198 Occ=0.000000D+00 E= 4.315550D+00
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.818772 1 Cl s 150 5.841501 7 Cl s
51 4.139197 2 C s 129 4.142210 6 C s
22 -4.005839 1 Cl s 166 -4.013135 7 Cl s
5 2.800398 1 Cl s 149 2.811723 7 Cl s
37 -2.240098 1 Cl dzz 179 -2.196073 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391884D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.677097 1 Cl s 150 -8.581153 7 Cl s
5 4.714160 1 Cl s 149 -4.662734 7 Cl s
32 -3.250465 1 Cl dxx 35 -3.232856 1 Cl dyy
176 3.209131 7 Cl dxx 37 -3.155597 1 Cl dzz
181 3.169968 7 Cl dzz 179 3.153163 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.401979D+00
MO Center= -8.9D-04, 1.6D-02, 2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.730292 7 Cl s 6 6.623756 1 Cl s
149 3.551470 7 Cl s 5 3.493849 1 Cl s
176 -2.514855 7 Cl dxx 32 -2.495446 1 Cl dxx
35 -2.490153 1 Cl dyy 181 -2.473373 7 Cl dzz
179 -2.446382 7 Cl dyy 37 -2.332030 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.637162D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.541040 6 C s 51 5.511781 2 C s
22 -1.969430 1 Cl s 166 1.972427 7 Cl s
73 1.408948 3 C px 122 1.143605 6 C px
184 -1.004340 8 H s 214 1.007966 11 H s
45 0.987365 2 C py 77 0.979934 3 C px
Vector 202 Occ=0.000000D+00 E= 4.730921D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.634912 3 C s 51 -3.639106 2 C s
129 -3.607978 6 C s 76 -1.893731 3 C s
72 1.463129 3 C s 47 1.412998 2 C s
125 1.415924 6 C s 90 1.171151 3 C dxx
93 1.000763 3 C dyy 95 0.936517 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.858679D+00
MO Center= -3.3D-01, 2.3D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.143327 6 C s 51 2.036638 2 C s
52 1.483022 2 C px 131 1.011452 6 C py
184 -0.939654 8 H s 214 0.887938 11 H s
183 0.855215 8 H s 132 0.847383 6 C pz
213 -0.818474 11 H s 44 -0.720639 2 C px
Vector 204 Occ=0.000000D+00 E= 4.860262D+00
MO Center= -2.5D-01, 5.6D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.767649 3 C s 51 -1.371286 2 C s
76 -1.240454 3 C s 129 -1.177963 6 C s
72 1.144949 3 C s 44 -1.059864 2 C px
203 -0.956342 10 H s 193 -0.936967 9 H s
95 0.912242 3 C dzz 93 0.881568 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.924781D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.340388 2 C s 129 -2.348967 6 C s
75 1.229137 3 C pz 82 1.228197 3 C py
97 1.115530 4 H s 107 -1.115893 5 H s
83 -1.083393 3 C pz 98 -1.040513 4 H s
108 1.039466 5 H s 74 -0.890370 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590172D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.392361 2 C s 125 -6.395130 6 C s
43 4.206997 2 C s 121 -4.201999 6 C s
55 -2.261017 2 C dxx 58 -2.267875 2 C dyy
60 -2.272143 2 C dzz 136 2.270016 6 C dyy
138 2.269867 6 C dzz 133 2.256027 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599313D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.178665 2 C s 125 4.194624 6 C s
43 4.063397 2 C s 121 4.073857 6 C s
76 3.515196 3 C s 72 3.277031 3 C s
133 -2.023873 6 C dxx 55 -1.996480 2 C dxx
58 -2.005658 2 C dyy 60 -1.996817 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.676113D+00
MO Center= -5.9D-01, 8.0D-01, 5.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.756384 3 C s 72 5.052039 3 C s
47 -4.147470 2 C s 125 -4.126425 6 C s
87 -2.789387 3 C dyy 89 -2.795013 3 C dzz
84 -2.758830 3 C dxx 95 -2.652851 3 C dzz
93 -2.591757 3 C dyy 90 -2.515685 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415773D+01
MO Center= 2.5D-01, -3.2D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.819306 7 Cl s 6 3.761377 1 Cl s
149 3.430414 7 Cl s 5 3.377816 1 Cl s
147 -2.239699 7 Cl s 3 -2.205842 1 Cl s
170 -1.870688 7 Cl dxx 173 -1.870584 7 Cl dyy
175 -1.871133 7 Cl dzz 26 -1.840395 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416891D+01
MO Center= 2.1D-01, -3.1D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.815056 1 Cl s 150 -3.757514 7 Cl s
5 3.481688 1 Cl s 149 -3.429796 7 Cl s
3 -2.239802 1 Cl s 147 2.205946 7 Cl s
26 -1.877834 1 Cl dxx 29 -1.879894 1 Cl dyy
31 -1.883597 1 Cl dzz 170 1.851058 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582006D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.103818 1 Cl py 8 2.087144 1 Cl py
156 2.080855 7 Cl pz 153 2.064490 7 Cl pz
14 -1.500022 1 Cl py 159 -1.485020 7 Cl pz
10 -1.209619 1 Cl px 7 -1.200124 1 Cl px
154 -0.975431 7 Cl px 151 -0.967595 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585089D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.349829 1 Cl py 8 2.331729 1 Cl py
156 -1.865254 7 Cl pz 153 -1.850991 7 Cl pz
14 -1.677621 1 Cl py 154 1.437952 7 Cl px
151 1.426786 7 Cl px 159 1.332407 7 Cl pz
157 -1.025934 7 Cl px 17 0.919889 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597748D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.336556 1 Cl px 7 2.321323 1 Cl px
154 1.694761 7 Cl px 13 -1.685494 1 Cl px
151 1.683538 7 Cl px 155 1.602327 7 Cl py
152 1.591997 7 Cl py 157 -1.221131 7 Cl px
158 -1.157056 7 Cl py 129 1.139753 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600943D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.181683 3 C s 10 2.091326 1 Cl px
7 2.078207 1 Cl px 154 -2.056579 7 Cl px
151 -2.043508 7 Cl px 13 -1.511036 1 Cl px
157 1.484089 7 Cl px 155 -1.263438 7 Cl py
152 -1.255607 7 Cl py 11 1.227620 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695594D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.486624 1 Cl pz 12 2.479907 1 Cl pz
152 1.968327 7 Cl py 155 1.962909 7 Cl py
15 -1.944239 1 Cl pz 158 -1.540441 7 Cl py
18 1.461316 1 Cl pz 153 -1.268047 7 Cl pz
156 -1.264518 7 Cl pz 76 -1.225413 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725944D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538072 1 Cl pz 12 2.525388 1 Cl pz
47 -2.217915 2 C s 125 2.217498 6 C s
15 -2.011132 1 Cl pz 152 -1.824067 7 Cl py
155 -1.814652 7 Cl py 18 1.549097 1 Cl pz
158 1.449224 7 Cl py 153 1.423678 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477338D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.959898 3 C s 47 3.925726 2 C s
125 3.937876 6 C s 72 3.800296 3 C s
43 3.309094 2 C s 121 3.314126 6 C s
68 -2.895464 3 C s 39 -2.435596 2 C s
117 -2.440503 6 C s 80 -2.099527 3 C s
Vector 218 Occ=0.000000D+00 E= 3.494903D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.534748 2 C s 125 -7.534079 6 C s
43 3.527160 2 C s 121 -3.523337 6 C s
39 -3.191432 2 C s 117 3.189528 6 C s
61 -2.459242 2 C dxx 142 2.404099 6 C dyy
66 -2.272286 2 C dzz 144 2.243751 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549125D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.682211 3 C s 47 -5.922789 2 C s
125 -5.914480 6 C s 72 3.561408 3 C s
68 -3.498001 3 C s 95 -2.708093 3 C dzz
80 2.663723 3 C s 93 -2.630995 3 C dyy
90 -2.560435 3 C dxx 87 -2.144076 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211383D+02
MO Center= 2.5D-01, -3.2D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.414110 7 Cl s 2 1.384455 1 Cl s
147 -1.261755 7 Cl s 3 -1.235288 1 Cl s
145 -1.111337 7 Cl s 1 -1.088032 1 Cl s
150 0.862063 7 Cl s 6 0.844005 1 Cl s
149 0.769739 7 Cl s 5 0.753366 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211475D+02
MO Center= 2.0D-01, -3.1D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.414181 1 Cl s 146 -1.384528 7 Cl s
3 -1.262108 1 Cl s 147 1.235650 7 Cl s
1 -1.111351 1 Cl s 145 1.088047 7 Cl s
6 0.859061 1 Cl s 150 -0.841019 7 Cl s
5 0.781083 1 Cl s 149 -0.764934 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019710D+02
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019708D+02
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050116D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565120 6 C s 117 0.455316 6 C s
125 0.058058 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050103D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565120 2 C s 39 0.455315 2 C s
47 0.057963 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044529D+01
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455103 3 C s
76 0.064783 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778260D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609997 7 Cl s 147 0.503250 7 Cl s
146 -0.328089 7 Cl s 145 -0.121799 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778077D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609997 1 Cl s 3 0.503250 1 Cl s
2 -0.328089 1 Cl s 1 -0.121799 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513700D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.997295 7 Cl py 153 -0.620117 7 Cl pz
151 -0.369492 7 Cl px 155 0.267782 7 Cl py
156 -0.166507 7 Cl pz 154 -0.099212 7 Cl px
158 0.043668 7 Cl py 159 -0.027139 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513516D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.193561 1 Cl pz 12 0.320481 1 Cl pz
7 -0.282309 1 Cl px 8 -0.106675 1 Cl py
10 -0.075802 1 Cl px 15 0.052252 1 Cl pz
11 -0.028643 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505744D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043577 7 Cl pz 152 0.653502 7 Cl py
156 0.280185 7 Cl pz 155 0.175455 7 Cl py
159 0.045436 7 Cl pz 158 0.028450 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505561D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.004505 1 Cl px 8 -0.690143 1 Cl py
10 0.269693 1 Cl px 11 -0.185295 1 Cl py
9 0.175915 1 Cl pz 12 0.047229 1 Cl pz
13 0.043725 1 Cl px 14 -0.030063 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504150D+00
MO Center= 1.3D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174896 7 Cl px 154 0.315381 7 Cl px
152 0.307039 7 Cl py 153 -0.206268 7 Cl pz
155 0.082418 7 Cl py 156 -0.055370 7 Cl pz
157 0.050291 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503967D+00
MO Center= -8.9D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.014495 1 Cl py 7 0.654057 1 Cl px
11 0.272325 1 Cl py 9 0.245370 1 Cl pz
10 0.175569 1 Cl px 12 0.065865 1 Cl pz
14 0.043442 1 Cl py 13 0.027977 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.127190D+00
MO Center= -4.4D-02, 6.7D-02, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.367200 7 Cl s 5 0.365034 1 Cl s
43 0.204565 2 C s 121 0.205416 6 C s
148 -0.201073 7 Cl s 4 -0.199896 1 Cl s
72 0.161822 3 C s 150 0.113940 7 Cl s
6 0.113266 1 Cl s 147 -0.109455 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099979D+00
MO Center= 8.6D-02, -1.2D-01, -8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.450251 1 Cl s 149 -0.448845 7 Cl s
4 -0.246526 1 Cl s 148 0.245751 7 Cl s
43 0.171086 2 C s 121 -0.169960 6 C s
6 0.148415 1 Cl s 150 -0.147973 7 Cl s
3 -0.134256 1 Cl s 147 0.133832 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.947617D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341588 1 Cl s 149 0.341211 7 Cl s
72 -0.326532 3 C s 4 -0.185118 1 Cl s
148 -0.184904 7 Cl s 43 -0.150206 2 C s
121 -0.150511 6 C s 6 0.127638 1 Cl s
150 0.127480 7 Cl s 68 0.118603 3 C s
Vector 17 Occ=1.000000D+00 E=-9.005476D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313610 2 C s 121 -0.313583 6 C s
5 -0.258459 1 Cl s 149 0.258489 7 Cl s
4 0.140292 1 Cl s 148 -0.140295 7 Cl s
6 -0.116782 1 Cl s 150 0.116771 7 Cl s
39 -0.102589 2 C s 117 0.102575 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189476D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260319 3 C s 43 -0.215126 2 C s
121 -0.214992 6 C s 5 0.174845 1 Cl s
149 0.174794 7 Cl s 76 0.138165 3 C s
6 0.098081 1 Cl s 150 0.098096 7 Cl s
122 -0.096224 6 C px 4 -0.095136 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.171151D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184552 2 C px 80 -0.176352 3 C s
193 -0.144881 9 H s 203 -0.145055 10 H s
40 0.126915 2 C px 123 -0.116101 6 C py
48 0.108445 2 C px 124 -0.108018 6 C pz
16 0.107304 1 Cl px 74 -0.106696 3 C py
Vector 20 Occ=1.000000D+00 E=-7.071732D-01
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.168515 3 C pz 18 -0.151562 1 Cl pz
124 0.131923 6 C pz 51 0.130835 2 C s
129 -0.130583 6 C s 45 -0.127363 2 C py
160 -0.126025 7 Cl px 71 0.115939 3 C pz
97 -0.116418 4 H s 107 0.116428 5 H s
Vector 21 Occ=1.000000D+00 E=-6.662236D-01
MO Center= -1.6D-01, 2.2D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.186942 1 Cl pz 162 0.167894 7 Cl pz
73 0.151029 3 C px 123 0.147397 6 C py
161 -0.141807 7 Cl py 45 -0.131360 2 C py
46 -0.128923 2 C pz 122 -0.125562 6 C px
9 -0.118819 1 Cl pz 150 0.116120 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.477743D-01
MO Center= 5.9D-02, -8.2D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.262261 1 Cl pz 161 0.246298 7 Cl py
9 -0.165504 1 Cl pz 152 -0.154796 7 Cl py
124 0.149760 6 C pz 46 -0.144850 2 C pz
160 -0.124852 7 Cl px 15 0.121600 1 Cl pz
6 -0.120845 1 Cl s 150 -0.120127 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.247479D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197097 2 C px 16 0.159904 1 Cl px
122 0.158270 6 C px 48 0.156946 2 C px
73 -0.135716 3 C px 193 -0.131438 9 H s
40 0.130730 2 C px 203 0.131171 10 H s
160 0.129039 7 Cl px 118 0.103743 6 C px
Vector 24 Occ=1.000000D+00 E=-6.041386D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203114 7 Cl pz 17 0.184296 1 Cl py
74 -0.146643 3 C py 18 -0.132195 1 Cl pz
153 -0.125477 7 Cl pz 97 -0.122818 4 H s
107 -0.122751 5 H s 78 -0.116268 3 C py
45 0.114651 2 C py 8 -0.112633 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.800214D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192938 1 Cl pz 75 0.186356 3 C pz
161 -0.183967 7 Cl py 97 -0.171773 4 H s
107 0.171718 5 H s 51 -0.152883 2 C s
129 0.152926 6 C s 79 0.140403 3 C pz
74 -0.138858 3 C py 71 0.128707 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.385634D-01
MO Center= 1.3D-01, -1.7D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.425724 3 C s 160 0.381403 7 Cl px
17 -0.289100 1 Cl py 16 -0.242096 1 Cl px
163 0.230195 7 Cl px 151 -0.227698 7 Cl px
8 0.172669 1 Cl py 20 -0.171908 1 Cl py
157 0.170594 7 Cl px 19 -0.150743 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.261121D-01
MO Center= 7.1D-02, -1.0D-01, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.356712 7 Cl px 17 0.289058 1 Cl py
16 0.241488 1 Cl px 163 0.219523 7 Cl px
151 -0.212993 7 Cl px 20 0.176643 1 Cl py
8 -0.171957 1 Cl py 157 0.160379 7 Cl px
19 0.150767 1 Cl px 7 -0.144214 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.036158D-01
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.336272 7 Cl pz 16 0.277822 1 Cl px
17 -0.272708 1 Cl py 165 0.212318 7 Cl pz
153 -0.202110 7 Cl pz 161 0.189788 7 Cl py
19 0.178418 1 Cl px 7 -0.166326 1 Cl px
20 -0.165939 1 Cl py 8 0.162461 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517781D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.319294 7 Cl pz 80 -0.307399 3 C s
16 0.297858 1 Cl px 17 -0.223271 1 Cl py
165 -0.205413 7 Cl pz 161 -0.196846 7 Cl py
19 0.193939 1 Cl px 153 0.189067 7 Cl pz
7 -0.177302 1 Cl px 20 -0.143005 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.724640D-01
MO Center= -8.0D-03, 1.0D-02, 5.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.850837 2 C s 129 1.852733 6 C s
80 -1.388409 3 C s 22 -1.180273 1 Cl s
166 -1.181246 7 Cl s 47 0.797341 2 C s
125 0.797148 6 C s 54 -0.491656 2 C pz
131 -0.470311 6 C py 21 -0.408931 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.649877D-01
MO Center= -2.5D-03, 6.2D-03, 5.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.195615 2 C s 129 -1.198903 6 C s
22 -1.054620 1 Cl s 166 1.057610 7 Cl s
54 -0.510701 2 C pz 25 -0.401728 1 Cl pz
47 0.388873 2 C s 125 -0.390273 6 C s
131 0.379224 6 C py 21 -0.372641 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.435884D-01
MO Center= -1.1D-01, 1.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.100758 3 C s 76 0.848836 3 C s
185 -0.764507 8 H s 215 -0.765480 11 H s
53 -0.514592 2 C py 195 -0.510585 9 H s
205 -0.512214 10 H s 22 0.481506 1 Cl s
166 0.483366 7 Cl s 131 0.428030 6 C py
Vector 33 Occ=0.000000D+00 E=-1.176083D-01
MO Center= -3.5D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.064276 5 H s 99 1.013546 4 H s
129 -0.870887 6 C s 215 0.804557 11 H s
195 -0.780080 9 H s 51 0.775332 2 C s
205 0.738981 10 H s 185 -0.726183 8 H s
83 0.701797 3 C pz 108 -0.424815 5 H s
Vector 34 Occ=0.000000D+00 E=-1.174474D-01
MO Center= -4.0D-01, 5.7D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.803530 3 C s 51 -1.498500 2 C s
129 -1.444049 6 C s 185 1.212943 8 H s
215 1.162756 11 H s 99 -0.766275 4 H s
109 -0.696163 5 H s 76 0.690502 3 C s
205 -0.638380 10 H s 195 -0.587447 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046936D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.501941 6 C py 195 1.469134 9 H s
205 -1.468073 10 H s 99 1.335932 4 H s
109 -1.337805 5 H s 82 -1.170420 3 C py
54 -1.101600 2 C pz 81 -1.047409 3 C px
52 1.024846 2 C px 22 -0.862473 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.617486D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.559193 3 C s 129 -1.973059 6 C s
51 -1.963013 2 C s 195 1.960464 9 H s
205 1.963298 10 H s 99 -1.421869 4 H s
109 -1.421747 5 H s 215 -0.845080 11 H s
185 -0.839181 8 H s 53 -0.768950 2 C py
Vector 37 Occ=0.000000D+00 E=-8.233164D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.189466 3 C s 51 -10.371069 2 C s
129 -10.377482 6 C s 82 -2.971727 3 C py
130 2.892387 6 C px 52 -2.219829 2 C px
53 -2.159371 2 C py 81 2.169038 3 C px
76 2.109328 3 C s 83 -1.908251 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.480273D-02
MO Center= -9.1D-02, 1.2D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.436674 8 H s 215 -2.436360 11 H s
195 -1.333743 9 H s 205 1.330493 10 H s
99 1.267774 4 H s 109 -1.266942 5 H s
132 -1.059551 6 C pz 54 -1.020269 2 C pz
22 -0.659559 1 Cl s 166 0.653957 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.087741D-02
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.021823 2 C s 129 -4.995267 6 C s
130 2.748003 6 C px 53 2.261789 2 C py
52 1.902297 2 C px 83 1.856092 3 C pz
99 1.616837 4 H s 109 -1.614540 5 H s
22 -1.349946 1 Cl s 166 1.345767 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.048422D-02
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.366536 3 C s 22 -2.602618 1 Cl s
166 -2.611432 7 Cl s 129 1.687660 6 C s
51 1.670115 2 C s 54 -1.609783 2 C pz
82 -1.531874 3 C py 131 -1.386701 6 C py
25 -1.193550 1 Cl pz 81 1.122884 3 C px
Vector 41 Occ=0.000000D+00 E=-4.049664D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.579938 2 C s 129 -4.585797 6 C s
22 -2.622246 1 Cl s 166 2.598065 7 Cl s
99 -2.419829 4 H s 109 2.422568 5 H s
131 2.059074 6 C py 81 -2.023928 3 C px
185 -2.005244 8 H s 215 2.007196 11 H s
Vector 42 Occ=0.000000D+00 E=-3.317228D-02
MO Center= 5.5D-01, -7.5D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.387175 3 C s 51 -1.767060 2 C s
166 -1.688812 7 Cl s 22 -1.665375 1 Cl s
129 -1.668787 6 C s 25 -1.391914 1 Cl pz
167 1.325855 7 Cl px 195 1.032020 9 H s
205 1.028856 10 H s 52 0.814285 2 C px
Vector 43 Occ=0.000000D+00 E=-2.769020D-02
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.799300 3 C s 51 -8.777795 2 C s
129 -8.749357 6 C s 130 3.590014 6 C px
82 -2.569431 3 C py 54 -2.288594 2 C pz
52 -2.138730 2 C px 53 -2.031892 2 C py
81 1.871368 3 C px 76 1.721884 3 C s
Vector 44 Occ=0.000000D+00 E=-2.636696D-02
MO Center= 3.5D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.264089 2 C s 129 -10.290599 6 C s
81 4.580459 3 C px 130 3.354433 6 C px
53 3.304018 2 C py 83 2.236686 3 C pz
82 1.897047 3 C py 54 1.648010 2 C pz
25 -1.344452 1 Cl pz 185 1.214916 8 H s
Vector 45 Occ=0.000000D+00 E=-1.430898D-02
MO Center= -7.8D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.681158 3 C s 51 -3.002980 2 C s
129 -3.001439 6 C s 76 -1.734279 3 C s
166 1.637084 7 Cl s 22 1.626854 1 Cl s
82 -1.518443 3 C py 131 1.294181 6 C py
99 -1.266344 4 H s 109 -1.259376 5 H s
Vector 46 Occ=0.000000D+00 E=-9.926678D-03
MO Center= -2.6D-01, 3.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.430136 2 C s 129 -3.261475 6 C s
53 2.175609 2 C py 132 -1.883807 6 C pz
22 -1.808108 1 Cl s 166 1.803270 7 Cl s
131 1.634599 6 C py 54 -1.539261 2 C pz
83 1.452448 3 C pz 130 1.274502 6 C px
Vector 47 Occ=0.000000D+00 E=-8.957254D-03
MO Center= 7.3D-02, -9.5D-02, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.210983 2 C s 129 -2.991475 6 C s
81 1.931654 3 C px 53 1.900492 2 C py
132 -1.810925 6 C pz 169 1.396907 7 Cl pz
24 -1.318048 1 Cl py 82 1.305556 3 C py
22 -1.091495 1 Cl s 166 1.085225 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.398190D-03
MO Center= 7.9D-02, -1.0D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.388398 3 C s 129 -9.541811 6 C s
51 -9.458988 2 C s 82 -1.968193 3 C py
205 1.816725 10 H s 195 1.794555 9 H s
81 1.475813 3 C px 83 -1.250664 3 C pz
99 -1.233674 4 H s 109 -1.213781 5 H s
Vector 49 Occ=0.000000D+00 E= 7.770858D-03
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.449468 6 C s 51 13.375398 2 C s
83 3.910100 3 C pz 81 3.469343 3 C px
22 -3.235539 1 Cl s 166 3.237598 7 Cl s
205 2.769534 10 H s 195 -2.752745 9 H s
99 2.704716 4 H s 109 -2.710473 5 H s
Vector 50 Occ=0.000000D+00 E= 9.657172D-03
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.047438 2 C s 129 10.932950 6 C s
80 -7.823631 3 C s 82 3.474540 3 C py
81 -2.521530 3 C px 132 -2.426500 6 C pz
185 -2.280856 8 H s 215 -2.268346 11 H s
83 2.256644 3 C pz 195 -2.055873 9 H s
Vector 51 Occ=0.000000D+00 E= 1.349118D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.190577 2 C s 129 -20.273390 6 C s
52 8.794548 2 C px 22 -7.723566 1 Cl s
166 7.723296 7 Cl s 195 7.492720 9 H s
205 -7.490814 10 H s 131 7.244819 6 C py
130 4.891832 6 C px 215 4.809579 11 H s
Vector 52 Occ=0.000000D+00 E= 1.476643D-02
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.107129 3 C s 51 -4.999750 2 C s
129 -4.909426 6 C s 185 4.093634 8 H s
215 4.066936 11 H s 99 -3.483916 4 H s
109 -3.494397 5 H s 52 -2.768606 2 C px
132 2.663237 6 C pz 195 -2.255244 9 H s
Vector 53 Occ=0.000000D+00 E= 2.703374D-02
MO Center= -1.1D+00, 1.4D+00, 9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.249009 6 C s 51 11.878756 2 C s
81 6.670259 3 C px 99 -5.719218 4 H s
109 5.724837 5 H s 82 5.160454 3 C py
205 3.904100 10 H s 195 -3.828468 9 H s
53 3.494592 2 C py 185 3.354160 8 H s
Vector 54 Occ=0.000000D+00 E= 2.796197D-02
MO Center= 3.8D-01, -4.9D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.715783 2 C s 129 4.709267 6 C s
215 -4.344983 11 H s 185 -4.136123 8 H s
80 4.017364 3 C s 76 2.969665 3 C s
130 2.660406 6 C px 52 -2.060761 2 C px
168 -2.070097 7 Cl py 23 1.961975 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.929993D-02
MO Center= 7.4D-03, -9.2D-03, -6.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.308291 3 C pz 185 6.697338 8 H s
215 -6.703336 11 H s 99 5.264285 4 H s
109 -5.250761 5 H s 53 5.217008 2 C py
132 -4.015478 6 C pz 81 3.927654 3 C px
130 3.415618 6 C px 51 2.985311 2 C s
Vector 56 Occ=0.000000D+00 E= 4.014978D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.654306 3 C pz 132 -5.050225 6 C pz
52 -4.830851 2 C px 99 4.656385 4 H s
109 -4.643065 5 H s 185 4.133421 8 H s
215 -4.133897 11 H s 82 -3.539062 3 C py
195 -2.982552 9 H s 205 2.958116 10 H s
Vector 57 Occ=0.000000D+00 E= 4.636842D-02
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.663151 3 C s 51 -14.475310 2 C s
129 -14.409237 6 C s 195 6.128740 9 H s
205 6.154754 10 H s 109 -4.575937 5 H s
99 -4.545427 4 H s 53 -4.323586 2 C py
132 -3.389013 6 C pz 166 3.351371 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.162885D-02
MO Center= 3.7D-02, -5.3D-02, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.385995 1 Cl s 166 -10.372602 7 Cl s
54 8.189765 2 C pz 81 5.906697 3 C px
82 5.732875 3 C py 131 -5.203032 6 C py
130 4.763646 6 C px 132 4.274721 6 C pz
129 -3.323284 6 C s 51 3.248639 2 C s
Vector 59 Occ=0.000000D+00 E= 7.889790D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.159314 3 C s 129 -23.053091 6 C s
51 -22.886566 2 C s 130 9.771551 6 C px
82 -8.826053 3 C py 54 -7.546246 2 C pz
81 6.492919 3 C px 53 -5.896099 2 C py
83 -5.696802 3 C pz 22 -5.486895 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.344322D-02
MO Center= -8.5D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.847349 6 C s 51 17.556795 2 C s
22 -15.166611 1 Cl s 166 -15.219705 7 Cl s
80 -14.268575 3 C s 131 -5.995461 6 C py
52 4.807731 2 C px 25 -4.672202 1 Cl pz
54 -3.652194 2 C pz 168 -2.987015 7 Cl py
Vector 61 Occ=0.000000D+00 E= 9.200565D-02
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.026065 2 C s 129 -29.914690 6 C s
81 12.619955 3 C px 130 9.744867 6 C px
53 8.072320 2 C py 82 7.001847 3 C py
22 -6.003412 1 Cl s 166 5.982935 7 Cl s
52 5.220870 2 C px 83 3.498315 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.048709D-01
MO Center= 3.0D-02, -3.3D-02, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.415907 6 C s 51 14.577286 2 C s
52 10.305338 2 C px 131 7.697265 6 C py
195 5.856753 9 H s 205 -5.799178 10 H s
130 5.234787 6 C px 215 4.968161 11 H s
185 -4.842274 8 H s 83 4.786895 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.091686D-01
MO Center= -4.1D-02, 6.0D-02, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.056981 2 C s 129 32.735248 6 C s
80 -28.622370 3 C s 22 -11.440528 1 Cl s
166 -11.446132 7 Cl s 76 -7.266109 3 C s
185 -4.306154 8 H s 215 -4.209412 11 H s
184 -3.807610 8 H s 214 -3.756830 11 H s
Vector 64 Occ=0.000000D+00 E= 1.481878D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.260575 2 C s 129 -56.069168 6 C s
22 -20.240159 1 Cl s 166 20.275449 7 Cl s
81 9.850715 3 C px 52 8.465969 2 C px
131 8.409698 6 C py 130 6.530301 6 C px
53 5.777570 2 C py 25 -4.974367 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.656841D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.366277 3 C s 22 -10.738527 1 Cl s
129 -10.622885 6 C s 166 -10.617400 7 Cl s
51 -10.276211 2 C s 82 -6.053957 3 C py
54 -5.431204 2 C pz 98 -5.144451 4 H s
108 -5.124455 5 H s 81 4.481983 3 C px
Vector 66 Occ=0.000000D+00 E= 1.963921D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.638461 3 C s 51 4.570254 2 C s
129 4.510618 6 C s 72 -3.083201 3 C s
80 -2.803191 3 C s 82 2.371305 3 C py
98 -1.969570 4 H s 108 -1.963420 5 H s
47 -1.720872 2 C s 81 -1.719672 3 C px
Vector 67 Occ=0.000000D+00 E= 2.074927D-01
MO Center= 1.6D-02, -2.0D-02, -1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.809050 3 C s 166 -2.888553 7 Cl s
22 -2.824138 1 Cl s 54 -1.768595 2 C pz
82 -1.728745 3 C py 125 -1.471734 6 C s
47 -1.436147 2 C s 81 1.242344 3 C px
83 -1.128011 3 C pz 130 1.120363 6 C px
Vector 68 Occ=0.000000D+00 E= 2.271636D-01
MO Center= -2.3D-02, 3.8D-02, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.598699 2 C s 125 -5.564894 6 C s
150 2.556574 7 Cl s 6 -2.535413 1 Cl s
52 -2.297471 2 C px 43 -1.849654 2 C s
121 1.839450 6 C s 81 1.677787 3 C px
131 -1.604064 6 C py 21 -1.454590 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.366086D-01
MO Center= -4.2D-02, 7.2D-02, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.856375 2 C s 129 14.445401 6 C s
22 -9.827265 1 Cl s 166 -9.836773 7 Cl s
80 5.469328 3 C s 131 -4.443289 6 C py
214 -4.201613 11 H s 184 -4.157092 8 H s
52 3.766946 2 C px 25 -3.312396 1 Cl pz
Vector 70 Occ=0.000000D+00 E= 2.379503D-01
MO Center= -2.1D-02, 1.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.606092 2 C s 129 11.729192 6 C s
80 -9.767297 3 C s 125 5.103198 6 C s
47 4.929092 2 C s 76 -4.417030 3 C s
194 -3.781307 9 H s 195 -3.780793 9 H s
204 -3.714434 10 H s 22 -3.434001 1 Cl s
Vector 71 Occ=0.000000D+00 E= 2.381781D-01
MO Center= -2.5D-01, 2.9D-01, 4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.122884 6 C s 82 -5.481259 3 C py
83 4.910634 3 C pz 99 4.118164 4 H s
51 -4.020459 2 C s 109 -3.878356 5 H s
81 -3.221160 3 C px 54 -2.908683 2 C pz
108 -2.846283 5 H s 98 2.665552 4 H s
Vector 72 Occ=0.000000D+00 E= 2.398199D-01
MO Center= 8.1D-02, -1.6D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.487630 2 C px 131 4.893415 6 C py
129 -4.638188 6 C s 51 4.371029 2 C s
195 4.202153 9 H s 205 -4.075567 10 H s
130 3.301652 6 C px 132 2.420252 6 C pz
83 2.385287 3 C pz 194 1.839426 9 H s
Vector 73 Occ=0.000000D+00 E= 2.617716D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.489076 2 C s 129 -7.505098 6 C s
132 5.577350 6 C pz 52 5.381124 2 C px
83 -5.217103 3 C pz 185 -5.072744 8 H s
215 5.083013 11 H s 125 -3.567632 6 C s
47 3.528141 2 C s 53 -3.398896 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710458D-01
MO Center= 2.4D-02, -3.1D-02, -1.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.058881 3 C s 51 -12.985399 2 C s
129 -13.001393 6 C s 76 -8.015216 3 C s
47 6.463419 2 C s 125 6.461513 6 C s
130 3.389479 6 C px 82 -2.405339 3 C py
53 -2.282455 2 C py 52 -2.194814 2 C px
Vector 75 Occ=0.000000D+00 E= 2.814722D-01
MO Center= 3.8D-02, -5.2D-02, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.842346 6 C s 51 10.764854 2 C s
83 -5.750772 3 C pz 99 -4.823538 4 H s
109 4.819095 5 H s 52 4.629614 2 C px
82 4.416114 3 C py 22 -3.882750 1 Cl s
166 3.882580 7 Cl s 185 -3.722952 8 H s
Vector 76 Occ=0.000000D+00 E= 2.877877D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.076096 3 C s 129 -4.828726 6 C s
51 -4.720547 2 C s 76 -3.337817 3 C s
82 -2.444128 3 C py 81 1.799418 3 C px
6 -1.735205 1 Cl s 150 -1.726993 7 Cl s
83 -1.592052 3 C pz 22 -1.495365 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.023061D-01
MO Center= 1.1D-03, 1.7D-03, 2.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.840847 2 C s 129 -19.853710 6 C s
81 4.980799 3 C px 166 4.446088 7 Cl s
22 -4.409509 1 Cl s 52 4.110908 2 C px
130 3.828317 6 C px 82 3.073205 3 C py
184 -2.321552 8 H s 214 2.331468 11 H s
Vector 78 Occ=0.000000D+00 E= 3.142518D-01
MO Center= 4.1D-02, -5.2D-02, -2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.522300 3 C s 51 -8.827297 2 C s
129 -8.810864 6 C s 47 -4.837659 2 C s
125 -4.855735 6 C s 76 -2.968125 3 C s
130 2.261558 6 C px 53 -1.799439 2 C py
82 -1.755575 3 C py 164 1.727017 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.190970D-01
MO Center= -1.2D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.841706 2 C s 129 -3.766534 6 C s
52 2.970696 2 C px 205 -2.263154 10 H s
195 2.238277 9 H s 131 2.003985 6 C py
215 1.959686 11 H s 185 -1.946619 8 H s
130 1.705940 6 C px 132 1.469646 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.340489D-01
MO Center= 1.3D-02, -2.2D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.908547 1 Cl s 166 8.898158 7 Cl s
80 -6.955955 3 C s 131 4.652779 6 C py
52 -4.285975 2 C px 51 -3.959707 2 C s
129 -3.896591 6 C s 195 -2.996847 9 H s
205 -2.994414 10 H s 184 2.511751 8 H s
Vector 81 Occ=0.000000D+00 E= 3.361642D-01
MO Center= 2.9D-01, -3.9D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.570296 2 C s 129 -3.499304 6 C s
166 2.004821 7 Cl s 22 -1.972893 1 Cl s
52 -1.967341 2 C px 195 -1.932343 9 H s
82 1.911431 3 C py 205 1.903505 10 H s
131 -1.768642 6 C py 109 1.583604 5 H s
Vector 82 Occ=0.000000D+00 E= 3.425819D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.576586 3 C s 51 -13.456408 2 C s
129 -13.460670 6 C s 166 4.826732 7 Cl s
22 4.719020 1 Cl s 130 2.726303 6 C px
52 -2.081323 2 C px 53 -1.969854 2 C py
167 -1.673312 7 Cl px 109 -1.584735 5 H s
Vector 83 Occ=0.000000D+00 E= 3.466307D-01
MO Center= -2.1D-01, 2.7D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.867485 2 C s 125 -6.883882 6 C s
22 -5.297744 1 Cl s 166 5.191573 7 Cl s
82 -4.298209 3 C py 81 -3.903996 3 C px
131 3.386455 6 C py 54 -2.985063 2 C pz
99 2.908395 4 H s 109 -2.874503 5 H s
Vector 84 Occ=0.000000D+00 E= 3.890979D-01
MO Center= -4.2D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.575874 3 C s 129 -6.431747 6 C s
51 -6.366919 2 C s 76 3.805321 3 C s
22 -3.562312 1 Cl s 166 -3.553554 7 Cl s
47 2.907080 2 C s 125 2.844024 6 C s
205 2.705190 10 H s 195 2.684048 9 H s
Vector 85 Occ=0.000000D+00 E= 3.933731D-01
MO Center= -5.2D-01, 7.3D-01, 4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.322706 6 C s 47 7.282660 2 C s
51 4.467041 2 C s 129 -4.371010 6 C s
204 3.761118 10 H s 194 -3.738652 9 H s
132 -2.606057 6 C pz 6 -2.369161 1 Cl s
150 2.363750 7 Cl s 81 2.159815 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973024D-01
MO Center= -4.0D-03, 1.2D-02, 5.6D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.770140 3 C s 129 -10.123575 6 C s
51 -10.054929 2 C s 125 -6.649185 6 C s
47 -6.613178 2 C s 76 4.908845 3 C s
130 3.586908 6 C px 53 -3.074474 2 C py
215 -2.954712 11 H s 185 -2.937377 8 H s
Vector 87 Occ=0.000000D+00 E= 4.038849D-01
MO Center= -8.6D-02, 1.1D-01, 7.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.000858 1 Cl s 166 -4.998430 7 Cl s
131 -3.894875 6 C py 47 -3.665711 2 C s
125 3.622101 6 C s 6 -3.377491 1 Cl s
150 3.365313 7 Cl s 52 -2.832097 2 C px
54 2.698222 2 C pz 194 -2.644316 9 H s
Vector 88 Occ=0.000000D+00 E= 4.089412D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.061752 3 C s 47 -3.254631 2 C s
125 -3.254823 6 C s 76 -2.892781 3 C s
99 -2.632259 4 H s 78 -2.618230 3 C py
109 -2.625173 5 H s 77 1.911682 3 C px
214 1.789829 11 H s 184 1.776798 8 H s
Vector 89 Occ=0.000000D+00 E= 4.296423D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.339728 2 C s 129 -6.345550 6 C s
52 5.000208 2 C px 131 5.007732 6 C py
82 -4.218112 3 C py 98 3.994177 4 H s
108 -4.006381 5 H s 83 3.280374 3 C pz
79 3.032666 3 C pz 81 -2.893342 3 C px
Vector 90 Occ=0.000000D+00 E= 4.334861D-01
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.093090 1 Cl s 166 8.117258 7 Cl s
47 7.524073 2 C s 125 7.498485 6 C s
80 -7.415029 3 C s 6 -5.307491 1 Cl s
150 -5.286692 7 Cl s 82 3.012394 3 C py
194 -2.996016 9 H s 204 -2.977483 10 H s
Vector 91 Occ=0.000000D+00 E= 4.414259D-01
MO Center= 3.7D-02, -4.9D-02, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.238388 2 C s 129 16.292233 6 C s
80 -15.140990 3 C s 47 4.408446 2 C s
125 4.389671 6 C s 150 -4.349645 7 Cl s
6 -4.320135 1 Cl s 76 -3.957492 3 C s
184 -3.257666 8 H s 214 -3.263809 11 H s
Vector 92 Occ=0.000000D+00 E= 4.692803D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.160333 2 C s 125 -7.192647 6 C s
77 5.164577 3 C px 6 4.994495 1 Cl s
150 -4.988267 7 Cl s 22 -4.821585 1 Cl s
166 4.827084 7 Cl s 83 -4.503186 3 C pz
130 -4.329976 6 C px 126 3.555846 6 C px
Vector 93 Occ=0.000000D+00 E= 4.810875D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.875846 3 C s 76 19.401780 3 C s
51 -16.855406 2 C s 129 -16.091433 6 C s
47 -8.305813 2 C s 125 -8.053644 6 C s
108 -6.762295 5 H s 98 -6.708967 4 H s
82 -4.244444 3 C py 72 -4.086620 3 C s
Vector 94 Occ=0.000000D+00 E= 4.868343D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.682112 6 C s 51 35.365159 2 C s
22 -9.947528 1 Cl s 166 9.831928 7 Cl s
125 -9.421976 6 C s 47 9.242869 2 C s
52 8.333697 2 C px 184 -6.718693 8 H s
214 6.697920 11 H s 130 5.780997 6 C px
Vector 95 Occ=0.000000D+00 E= 5.165183D-01
MO Center= -1.3D-01, 1.9D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.452543 7 Cl s 22 11.369465 1 Cl s
129 -10.910083 6 C s 51 -10.662795 2 C s
80 -10.539607 3 C s 54 3.933317 2 C pz
131 3.790943 6 C py 214 3.456729 11 H s
184 3.433005 8 H s 6 -3.074882 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.271868D-01
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.443760 2 C s 129 -19.277980 6 C s
47 -10.405302 2 C s 125 10.416223 6 C s
22 -5.404893 1 Cl s 166 5.347041 7 Cl s
81 4.845640 3 C px 77 -4.170526 3 C px
130 3.701790 6 C px 52 3.175723 2 C px
Vector 97 Occ=0.000000D+00 E= 5.516293D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.159293 3 C s 129 3.754084 6 C s
51 3.667233 2 C s 80 -2.944690 3 C s
126 2.815579 6 C px 47 -2.717010 2 C s
125 -2.725261 6 C s 6 -2.058013 1 Cl s
150 -2.064715 7 Cl s 72 -1.992203 3 C s
Vector 98 Occ=0.000000D+00 E= 5.591175D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.777279 6 C s 51 17.650405 2 C s
22 -7.973867 1 Cl s 166 7.953317 7 Cl s
81 3.221782 3 C px 79 -2.739275 3 C pz
6 2.624978 1 Cl s 150 -2.636082 7 Cl s
83 2.483497 3 C pz 53 2.381446 2 C py
Vector 99 Occ=0.000000D+00 E= 5.762079D-01
MO Center= -8.0D-02, 1.2D-01, 8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.396530 3 C s 51 -17.518686 2 C s
129 -17.460638 6 C s 76 -10.550567 3 C s
125 3.486781 6 C s 47 3.443420 2 C s
82 -3.417090 3 C py 130 3.243604 6 C px
81 2.489321 3 C px 72 2.441329 3 C s
Vector 100 Occ=0.000000D+00 E= 5.986677D-01
MO Center= -3.5D-02, 4.1D-02, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.992724 2 C s 129 -3.852492 6 C s
47 -3.431513 2 C s 125 3.405865 6 C s
79 -2.064909 3 C pz 52 1.831253 2 C px
131 1.433977 6 C py 43 1.285786 2 C s
121 -1.284595 6 C s 48 -1.238758 2 C px
Vector 101 Occ=0.000000D+00 E= 6.293138D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.197856 2 C s 129 -5.166104 6 C s
47 -2.560407 2 C s 125 2.503703 6 C s
48 -2.057920 2 C px 43 1.436424 2 C s
121 -1.424178 6 C s 150 1.415515 7 Cl s
6 -1.392585 1 Cl s 127 -1.390896 6 C py
Vector 102 Occ=0.000000D+00 E= 6.435864D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.991446 3 C s 47 -9.292516 2 C s
125 -9.308739 6 C s 51 7.754442 2 C s
129 7.758100 6 C s 80 -6.638316 3 C s
6 3.916551 1 Cl s 150 3.913541 7 Cl s
72 -3.481639 3 C s 22 -3.391554 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.857706D-01
MO Center= 4.9D-02, -6.8D-02, -4.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.621672 2 C s 129 -11.616712 6 C s
47 -10.084882 2 C s 125 10.073018 6 C s
6 6.546689 1 Cl s 150 -6.531772 7 Cl s
22 -4.291355 1 Cl s 166 4.293601 7 Cl s
43 2.575605 2 C s 121 -2.571358 6 C s
Vector 104 Occ=0.000000D+00 E= 7.067123D-01
MO Center= 3.3D-02, -4.2D-02, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.434129 3 C s 6 -6.681450 1 Cl s
150 -6.698337 7 Cl s 72 -4.849335 3 C s
51 -4.625039 2 C s 129 -4.638616 6 C s
47 -4.141883 2 C s 125 -4.125816 6 C s
22 3.569745 1 Cl s 166 3.578243 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.878806D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.530069 6 C s 47 5.498249 2 C s
6 -4.669891 1 Cl s 150 4.669837 7 Cl s
83 -3.126519 3 C pz 82 2.195403 3 C py
126 2.200854 6 C px 48 2.113969 2 C px
49 2.084649 2 C py 127 1.972809 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108695D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.402001 3 C s 47 -6.109981 2 C s
125 -6.024107 6 C s 78 -2.516022 3 C py
126 2.195376 6 C px 77 1.836797 3 C px
80 -1.761182 3 C s 52 1.626767 2 C px
79 -1.624726 3 C pz 6 1.607230 1 Cl s
Vector 107 Occ=0.000000D+00 E= 8.384158D-01
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.825293 6 C s 47 5.780666 2 C s
51 5.778327 2 C s 129 -5.802213 6 C s
6 -3.552650 1 Cl s 150 3.544315 7 Cl s
52 2.694079 2 C px 184 -1.867369 8 H s
214 1.870122 11 H s 43 -1.732628 2 C s
Vector 108 Occ=0.000000D+00 E= 8.445289D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.264381 3 C s 125 -5.500110 6 C s
47 -5.450758 2 C s 150 2.718665 7 Cl s
6 2.679907 1 Cl s 72 -2.359908 3 C s
51 2.321248 2 C s 78 -2.291770 3 C py
129 2.247682 6 C s 48 -2.213360 2 C px
Vector 109 Occ=0.000000D+00 E= 8.706679D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.736098 2 C px 127 3.544319 6 C py
47 3.031421 2 C s 125 -3.030643 6 C s
51 2.832373 2 C s 129 -2.828789 6 C s
77 -2.269021 3 C px 193 2.228834 9 H s
203 -2.230292 10 H s 78 -2.166838 3 C py
Vector 110 Occ=0.000000D+00 E= 8.908574D-01
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.333808 3 C s 125 -3.624291 6 C s
47 -3.600814 2 C s 76 3.184583 3 C s
51 -2.576126 2 C s 129 -2.552505 6 C s
128 1.918367 6 C pz 49 1.907669 2 C py
72 -1.568388 3 C s 22 -1.446332 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.517214D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.856771 1 Cl s 125 -3.874673 6 C s
47 -3.853007 2 C s 150 3.869065 7 Cl s
128 -2.439021 6 C pz 50 2.073164 2 C pz
121 1.427202 6 C s 43 1.416255 2 C s
61 1.375493 2 C dxx 78 1.324277 3 C py
Vector 112 Occ=0.000000D+00 E= 9.701308D-01
MO Center= -2.8D-01, 3.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.754678 6 C py 47 3.733527 2 C s
125 -3.696282 6 C s 48 3.087181 2 C px
51 2.989020 2 C s 129 -2.998181 6 C s
6 -2.755741 1 Cl s 150 2.729171 7 Cl s
77 -2.285890 3 C px 50 -2.147619 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.913844D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.340956 6 C s 51 3.315145 2 C s
128 2.419743 6 C pz 77 2.293475 3 C px
22 -2.034137 1 Cl s 166 2.032373 7 Cl s
78 1.979817 3 C py 183 -1.735560 8 H s
213 1.733213 11 H s 50 1.713671 2 C pz
Vector 114 Occ=0.000000D+00 E= 9.998636D-01
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.582321 6 C s 51 7.543942 2 C s
79 -5.986687 3 C pz 128 3.977834 6 C pz
78 3.546841 3 C py 50 2.602432 2 C pz
49 -2.588737 2 C py 98 -2.550899 4 H s
47 2.522676 2 C s 81 2.526681 3 C px
Vector 115 Occ=0.000000D+00 E= 1.007589D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.809516 3 C s 125 4.271390 6 C s
47 4.229936 2 C s 6 -3.436602 1 Cl s
150 -3.448883 7 Cl s 51 -1.889115 2 C s
129 -1.785205 6 C s 61 -1.730329 2 C dxx
121 -1.722918 6 C s 43 -1.704826 2 C s
Vector 116 Occ=0.000000D+00 E= 1.019647D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -6.177631 3 C s 51 6.087800 2 C s
129 6.085175 6 C s 47 5.394580 2 C s
125 5.384963 6 C s 80 -5.297311 3 C s
78 2.495957 3 C py 22 -2.262539 1 Cl s
48 2.258386 2 C px 166 -2.263257 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.077998D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.364795 6 C s 47 6.269309 2 C s
80 -3.913678 3 C s 76 -3.740447 3 C s
126 -3.016843 6 C px 50 2.884932 2 C pz
22 2.282557 1 Cl s 166 2.259063 7 Cl s
72 -1.955933 3 C s 61 -1.819374 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.082580D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.523207 2 C s 125 -6.446003 6 C s
77 2.630760 3 C px 51 2.426644 2 C s
129 -2.421176 6 C s 126 2.292629 6 C px
65 2.231617 2 C dyz 131 2.036578 6 C py
48 2.002829 2 C px 52 1.933556 2 C px
Vector 119 Occ=0.000000D+00 E= 1.104020D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.763604 2 C s 125 -7.760952 6 C s
43 -3.091929 2 C s 121 3.093191 6 C s
131 2.671099 6 C py 48 2.644317 2 C px
52 2.534493 2 C px 64 -2.539650 2 C dyy
126 2.257623 6 C px 194 2.150395 9 H s
Vector 120 Occ=0.000000D+00 E= 1.117758D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.660117 3 C s 126 3.216539 6 C px
95 2.941531 3 C dzz 49 -2.578244 2 C py
22 -2.491338 1 Cl s 166 -2.499234 7 Cl s
93 2.173334 3 C dyy 90 2.029997 3 C dxx
97 -1.858548 4 H s 107 -1.857993 5 H s
Vector 121 Occ=0.000000D+00 E= 1.122423D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.018170 3 C s 78 -3.141423 3 C py
76 2.754519 3 C s 63 -2.420782 2 C dxz
77 2.286779 3 C px 79 -2.027572 3 C pz
139 -2.017505 6 C dxx 150 -2.004921 7 Cl s
6 -1.990880 1 Cl s 43 -1.860175 2 C s
Vector 122 Occ=0.000000D+00 E= 1.143678D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.946874 2 C s 129 -7.919511 6 C s
6 -3.488764 1 Cl s 150 3.481626 7 Cl s
126 -3.321186 6 C px 50 -2.885341 2 C pz
49 -1.980849 2 C py 130 1.946434 6 C px
83 1.856327 3 C pz 52 1.776556 2 C px
Vector 123 Occ=0.000000D+00 E= 1.197291D+00
MO Center= -6.2D-01, 8.3D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.873782 2 C s 129 -5.772728 6 C s
79 -2.301196 3 C pz 125 -2.140818 6 C s
47 1.932920 2 C s 48 1.568335 2 C px
81 1.476902 3 C px 126 1.456451 6 C px
77 -1.418351 3 C px 203 -1.384726 10 H s
Vector 124 Occ=0.000000D+00 E= 1.205052D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.582926 3 C s 47 5.411702 2 C s
125 5.321854 6 C s 129 -3.949423 6 C s
51 -3.762399 2 C s 61 -3.559217 2 C dxx
43 -3.374250 2 C s 121 -3.323642 6 C s
139 -3.215400 6 C dxx 94 2.882868 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.215130D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.846716 6 C s 51 4.816302 2 C s
77 3.601233 3 C px 48 2.300648 2 C px
6 -2.191463 1 Cl s 150 2.190698 7 Cl s
63 2.165905 2 C dxz 126 2.156425 6 C px
47 1.881722 2 C s 125 -1.834718 6 C s
Vector 126 Occ=0.000000D+00 E= 1.277435D+00
MO Center= -4.5D-01, 1.1D+00, 5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.730881 6 C s 98 3.590786 4 H s
80 -3.063769 3 C s 81 -2.244005 3 C px
121 -2.245822 6 C s 51 -2.066978 2 C s
82 -1.944195 3 C py 139 -1.818374 6 C dxx
140 -1.806738 6 C dxy 79 1.753959 3 C pz
Vector 127 Occ=0.000000D+00 E= 1.277554D+00
MO Center= -7.2D-01, 5.3D-01, 5.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.411704 3 C s 47 -3.623898 2 C s
108 -3.359969 5 H s 76 3.089077 3 C s
126 2.277573 6 C px 22 -2.183808 1 Cl s
43 2.125703 2 C s 90 1.959602 3 C dxx
61 1.885852 2 C dxx 62 1.887440 2 C dxy
Vector 128 Occ=0.000000D+00 E= 1.282920D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.040081 6 C s 51 4.994188 2 C s
184 -2.964082 8 H s 214 -2.976228 11 H s
183 -2.384133 8 H s 213 -2.393366 11 H s
76 -2.342557 3 C s 166 -2.093730 7 Cl s
22 -2.067436 1 Cl s 48 1.940175 2 C px
Vector 129 Occ=0.000000D+00 E= 1.318849D+00
MO Center= -4.0D-01, 5.0D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.249009 6 C s 51 -10.642665 2 C s
125 -9.513076 6 C s 47 9.454046 2 C s
80 -5.223850 3 C s 121 4.004885 6 C s
130 -3.949398 6 C px 166 -3.926466 7 Cl s
52 -3.759077 2 C px 144 3.719937 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.319158D+00
MO Center= -4.6D-01, 6.8D-01, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.310929 3 C s 51 -16.897724 2 C s
129 -10.038777 6 C s 43 -3.309447 2 C s
72 3.232963 3 C s 22 2.834532 1 Cl s
47 2.389186 2 C s 76 -2.385159 3 C s
125 -2.245225 6 C s 82 -2.214055 3 C py
Vector 131 Occ=0.000000D+00 E= 1.351032D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.117766 2 C s 129 -8.144267 6 C s
47 6.657191 2 C s 125 -6.669397 6 C s
22 -3.075288 1 Cl s 166 3.088030 7 Cl s
97 2.942910 4 H s 107 -2.937394 5 H s
79 2.190095 3 C pz 204 2.059427 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377397D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.917148 3 C s 47 -12.524271 2 C s
125 -12.522655 6 C s 80 8.580232 3 C s
72 -8.080654 3 C s 95 -6.249448 3 C dzz
93 -6.130711 3 C dyy 90 -5.766891 3 C dxx
43 3.711341 2 C s 51 -3.724124 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411218D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.894294 3 C s 47 3.351982 2 C s
125 3.236952 6 C s 64 -2.697816 2 C dyy
92 2.284903 3 C dxz 141 2.292622 6 C dxz
93 -2.262412 3 C dyy 94 -2.076176 3 C dyz
6 -1.993308 1 Cl s 150 -1.976755 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.413598D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.546808 2 C s 129 -14.591076 6 C s
22 -4.027202 1 Cl s 166 4.031145 7 Cl s
97 -3.304259 4 H s 107 3.319261 5 H s
125 -3.316823 6 C s 47 3.244366 2 C s
214 3.018204 11 H s 184 -2.991059 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459700D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.341757 3 C s 76 8.196977 3 C s
51 6.451003 2 C s 129 6.408518 6 C s
72 -3.106152 3 C s 95 -3.101228 3 C dzz
64 2.787914 2 C dyy 43 2.732205 2 C s
121 2.704488 6 C s 141 -2.686501 6 C dxz
Vector 136 Occ=0.000000D+00 E= 1.479011D+00
MO Center= -8.9D-02, 1.2D-01, 8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.413595 2 C s 125 -8.345280 6 C s
61 -4.244845 2 C dxx 193 3.437682 9 H s
203 -3.443180 10 H s 43 -3.395606 2 C s
121 3.398851 6 C s 150 -3.159598 7 Cl s
6 3.143062 1 Cl s 142 3.054377 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.504240D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.461407 3 C s 80 -8.876421 3 C s
72 -6.433106 3 C s 125 -5.912093 6 C s
47 -5.825349 2 C s 93 -4.038415 3 C dyy
95 -3.862620 3 C dzz 78 -3.731117 3 C py
97 3.575419 4 H s 107 3.586705 5 H s
Vector 138 Occ=0.000000D+00 E= 1.628814D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.188714 1 Cl s 150 12.202216 7 Cl s
22 -7.773432 1 Cl s 166 -7.782710 7 Cl s
80 4.473273 3 C s 51 4.234662 2 C s
129 4.246200 6 C s 37 -3.824055 1 Cl dzz
179 -3.785913 7 Cl dyy 181 -3.763400 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.659436D+00
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.777214 1 Cl s 150 -11.764695 7 Cl s
47 -5.461638 2 C s 125 5.467981 6 C s
22 -5.164936 1 Cl s 166 5.159895 7 Cl s
51 4.519692 2 C s 129 -4.504326 6 C s
37 -3.575964 1 Cl dzz 179 3.541554 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126513D+00
MO Center= 2.1D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.521389 1 Cl py 14 -1.346976 1 Cl py
125 -1.316310 6 C s 47 1.302794 2 C s
215 -1.192632 11 H s 185 1.181215 8 H s
160 1.141510 7 Cl px 162 -1.042251 7 Cl pz
157 -0.998510 7 Cl px 20 -0.979188 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134000D+00
MO Center= 1.8D-01, -2.6D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.510420 3 C s 17 1.460243 1 Cl py
14 -1.285150 1 Cl py 162 1.227339 7 Cl pz
159 -1.068651 7 Cl pz 20 -0.866538 1 Cl py
91 -0.829798 3 C dxy 160 -0.811727 7 Cl px
165 -0.757360 7 Cl pz 72 0.744740 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161656D+00
MO Center= 2.1D-01, -2.8D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.226687 3 C s 22 -2.679866 1 Cl s
166 -2.682070 7 Cl s 76 -1.409550 3 C s
54 -1.301238 2 C pz 160 -1.084948 7 Cl px
82 -1.073974 3 C py 16 1.066034 1 Cl px
157 0.938842 7 Cl px 13 -0.931684 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.166892D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.805553 6 C s 51 2.787690 2 C s
16 -1.529649 1 Cl px 13 1.323145 1 Cl px
161 -1.185609 7 Cl py 215 1.182366 11 H s
166 1.172771 7 Cl s 185 -1.175529 8 H s
22 -1.148705 1 Cl s 158 1.024907 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.194551D+00
MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.229886 3 C s 129 -2.073096 6 C s
51 -2.057750 2 C s 125 -1.123201 6 C s
47 -1.101023 2 C s 22 -0.967545 1 Cl s
166 -0.969805 7 Cl s 16 0.950342 1 Cl px
172 0.819830 7 Cl dxz 195 0.808744 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213737D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.216040 2 C s 129 -2.182594 6 C s
83 -1.328748 3 C pz 82 1.209175 3 C py
125 1.148471 6 C s 47 -1.123390 2 C s
99 -0.917746 4 H s 109 0.920677 5 H s
108 0.878528 5 H s 98 -0.873343 4 H s
Vector 146 Occ=0.000000D+00 E= 2.240893D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.588593 3 C s 80 3.229087 3 C s
47 -2.395986 2 C s 125 -2.360763 6 C s
72 -1.428482 3 C s 18 -1.364720 1 Cl pz
161 -1.231208 7 Cl py 93 -1.022108 3 C dyy
15 0.996689 1 Cl pz 90 -0.975017 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.243223D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.704253 6 C s 47 2.647378 2 C s
6 -1.103399 1 Cl s 150 1.103822 7 Cl s
121 0.989539 6 C s 43 -0.978580 2 C s
171 0.899189 7 Cl dxy 27 -0.870985 1 Cl dxy
172 0.827684 7 Cl dxz 61 -0.807177 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.259142D+00
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.448781 3 C s 76 7.203211 3 C s
51 -3.916410 2 C s 129 -3.925602 6 C s
47 -3.645695 2 C s 125 -3.611376 6 C s
72 -1.941519 3 C s 126 1.275214 6 C px
27 1.249189 1 Cl dxy 93 -1.061762 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.294346D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.767621 2 C s 129 -2.767065 6 C s
22 -1.651164 1 Cl s 166 1.648536 7 Cl s
18 1.353784 1 Cl pz 131 1.277317 6 C py
52 1.022376 2 C px 15 -0.989093 1 Cl pz
174 0.878450 7 Cl dyz 161 -0.818630 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323857D+00
MO Center= 1.1D-01, -1.4D-01, -8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.533721 2 C s 129 -2.534907 6 C s
125 1.196988 6 C s 47 -1.186505 2 C s
83 -1.152120 3 C pz 82 1.126211 3 C py
99 -0.940686 4 H s 109 0.942829 5 H s
30 0.900579 1 Cl dyz 183 0.869470 8 H s
Vector 151 Occ=0.000000D+00 E= 2.363984D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.141593 6 C s 51 3.079748 2 C s
52 2.000486 2 C px 132 1.419693 6 C pz
131 1.262723 6 C py 185 -1.096068 8 H s
215 1.100576 11 H s 214 1.047282 11 H s
184 -1.038191 8 H s 28 0.993235 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371195D+00
MO Center= 1.2D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.544554 3 C s 80 3.839984 3 C s
51 -3.142511 2 C s 129 -3.101944 6 C s
72 -2.282563 3 C s 47 -1.951023 2 C s
125 -1.942207 6 C s 78 -1.638760 3 C py
95 -1.425830 3 C dzz 93 -1.295338 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.415169D+00
MO Center= 5.5D-02, -7.4D-02, -5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.584744 3 C s 51 -3.279828 2 C s
129 -3.271674 6 C s 76 -2.306860 3 C s
125 1.723859 6 C s 47 1.707801 2 C s
6 -1.208359 1 Cl s 150 -1.208720 7 Cl s
34 -1.071167 1 Cl dxz 28 1.053480 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.532931D+00
MO Center= 3.5D-02, -5.7D-02, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.274709 1 Cl s 150 -4.244292 7 Cl s
51 -3.021142 2 C s 47 -2.979263 2 C s
129 2.992055 6 C s 125 2.956018 6 C s
50 1.817965 2 C pz 127 -1.418653 6 C py
185 1.405840 8 H s 215 -1.403969 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547986D+00
MO Center= 1.2D-01, -1.6D-01, -9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.673268 7 Cl s 6 4.641490 1 Cl s
76 -3.469691 3 C s 129 -2.751712 6 C s
51 -2.727939 2 C s 50 1.768416 2 C pz
22 1.438674 1 Cl s 166 1.441639 7 Cl s
127 1.381635 6 C py 35 -1.262350 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.596733D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.308645 2 C s 125 -4.314943 6 C s
6 -2.689544 1 Cl s 150 2.687660 7 Cl s
213 2.375477 11 H s 183 -2.362357 8 H s
78 1.438679 3 C py 79 -1.360995 3 C pz
193 -1.275701 9 H s 203 1.221932 10 H s
Vector 157 Occ=0.000000D+00 E= 2.610821D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.889867 3 C s 203 3.113781 10 H s
193 3.092948 9 H s 80 -2.305750 3 C s
48 1.381770 2 C px 72 -1.166635 3 C s
125 -1.166762 6 C s 199 1.125349 9 H px
47 -1.109178 2 C s 52 -1.055851 2 C px
Vector 158 Occ=0.000000D+00 E= 2.665914D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.398824 3 C s 51 -5.734618 2 C s
129 -5.727512 6 C s 76 -4.643767 3 C s
97 3.079681 4 H s 107 3.080943 5 H s
47 2.934054 2 C s 125 2.936066 6 C s
183 -2.542959 8 H s 213 -2.540223 11 H s
Vector 159 Occ=0.000000D+00 E= 2.718768D+00
MO Center= -4.5D-01, 6.0D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.581308 2 C s 129 -6.571935 6 C s
125 -2.714190 6 C s 47 2.683383 2 C s
193 2.662070 9 H s 203 -2.644913 10 H s
97 -2.355912 4 H s 107 2.363877 5 H s
48 2.295923 2 C px 22 -2.008379 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773896D+00
MO Center= -4.3D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.553684 6 C s 51 2.346086 2 C s
47 -2.122704 2 C s 183 1.986051 8 H s
125 -1.960178 6 C s 213 1.907914 11 H s
80 1.379253 3 C s 97 1.363842 4 H s
107 1.330124 5 H s 203 1.299905 10 H s
Vector 161 Occ=0.000000D+00 E= 2.776084D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.896867 2 C s 129 -2.767660 6 C s
125 -2.345666 6 C s 47 2.225497 2 C s
6 -2.027258 1 Cl s 150 2.025334 7 Cl s
79 -1.373088 3 C pz 48 1.325844 2 C px
213 1.249253 11 H s 183 -1.149567 8 H s
Vector 162 Occ=0.000000D+00 E= 2.799776D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.426088 2 C s 129 -3.406808 6 C s
193 3.207682 9 H s 203 -3.206196 10 H s
48 3.067676 2 C px 97 2.579302 4 H s
47 2.549006 2 C s 107 -2.561117 5 H s
125 -2.556913 6 C s 127 2.537905 6 C py
Vector 163 Occ=0.000000D+00 E= 2.905439D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.334577 3 C s 193 -2.059578 9 H s
203 -2.061270 10 H s 47 2.041261 2 C s
125 2.042373 6 C s 51 -1.637483 2 C s
129 -1.639247 6 C s 213 -0.791242 11 H s
183 -0.784140 8 H s 98 -0.666506 4 H s
Vector 164 Occ=0.000000D+00 E= 3.067879D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.233836 8 H s 213 2.237181 11 H s
76 -1.743975 3 C s 128 1.230895 6 C pz
51 1.096566 2 C s 129 1.096313 6 C s
141 1.070135 6 C dxz 49 0.950477 2 C py
62 0.899840 2 C dxy 64 -0.828272 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.072669D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.101800 4 H s 107 -2.105573 5 H s
193 -2.089027 9 H s 203 2.092354 10 H s
79 1.999714 3 C pz 48 -1.518474 2 C px
125 1.472323 6 C s 47 -1.454387 2 C s
128 -1.455170 6 C pz 78 -1.309486 3 C py
Vector 166 Occ=0.000000D+00 E= 3.134853D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.034452 3 C s 47 -3.587274 2 C s
125 -3.604706 6 C s 80 3.391677 3 C s
51 -2.088352 2 C s 129 -2.061805 6 C s
78 -1.531921 3 C py 107 1.499854 5 H s
97 1.492039 4 H s 126 1.327353 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150118D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.598175 2 C pz 47 1.376724 2 C s
125 -1.335354 6 C s 77 1.312550 3 C px
126 1.205454 6 C px 82 -1.065722 3 C py
81 -1.000913 3 C px 128 0.925818 6 C pz
78 0.919415 3 C py 131 0.904004 6 C py
Vector 168 Occ=0.000000D+00 E= 3.177171D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.855204 6 C py 18 -1.405783 1 Cl pz
77 -1.390785 3 C px 50 -1.328136 2 C pz
79 -1.290882 3 C pz 6 -1.274641 1 Cl s
48 1.270982 2 C px 97 -1.276046 4 H s
107 1.267171 5 H s 150 1.265413 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.197190D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.970913 3 C s 51 -2.053793 2 C s
129 -2.057276 6 C s 50 -1.747550 2 C pz
80 1.548180 3 C s 46 -1.540042 2 C pz
18 -1.413196 1 Cl pz 124 1.220031 6 C pz
121 -1.211290 6 C s 43 -1.203647 2 C s
Vector 170 Occ=0.000000D+00 E= 3.255963D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.124882 2 C s 125 -4.126456 6 C s
43 -2.539321 2 C s 121 2.537273 6 C s
193 2.523677 9 H s 203 -2.527482 10 H s
61 -2.124199 2 C dxx 183 2.023439 8 H s
213 -2.017326 11 H s 126 1.901857 6 C px
Vector 171 Occ=0.000000D+00 E= 3.281082D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.887765 3 C s 125 -2.363980 6 C s
47 -2.345250 2 C s 129 2.231711 6 C s
51 2.203325 2 C s 80 -2.075311 3 C s
78 -1.467000 3 C py 193 1.315045 9 H s
203 1.307540 10 H s 62 -1.218162 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309249D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.666930 3 C s 51 -2.959398 2 C s
129 -2.905578 6 C s 126 -1.348026 6 C px
72 -1.099057 3 C s 62 1.068465 2 C dxy
94 -1.034126 3 C dyz 48 0.965632 2 C px
76 -0.941059 3 C s 90 -0.878203 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.313990D+00
MO Center= -2.6D-01, 3.8D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.314472 6 C s 51 2.223804 2 C s
47 -1.663442 2 C s 125 1.655316 6 C s
43 0.966165 2 C s 121 -0.957264 6 C s
65 -0.927444 2 C dyz 137 -0.925429 6 C dyz
144 -0.828575 6 C dzz 140 -0.813408 6 C dxy
Vector 174 Occ=0.000000D+00 E= 3.351592D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.873523 2 C s 129 -3.858573 6 C s
79 -2.209817 3 C pz 49 -1.633100 2 C py
62 -1.597671 2 C dxy 183 -1.464334 8 H s
213 1.461446 11 H s 78 1.254621 3 C py
193 -1.238911 9 H s 203 1.240409 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391313D+00
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.786086 3 C px 125 -3.219019 6 C s
47 3.181592 2 C s 51 -2.928408 2 C s
129 2.925126 6 C s 81 -1.852466 3 C px
78 1.841037 3 C py 94 -1.616317 3 C dyz
126 1.577560 6 C px 73 1.563196 3 C px
Vector 176 Occ=0.000000D+00 E= 3.397977D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.958082 2 C s 129 -3.959118 6 C s
183 -2.451334 8 H s 213 2.419194 11 H s
97 -1.945790 4 H s 128 1.949318 6 C pz
107 1.925424 5 H s 124 1.833186 6 C pz
48 1.799811 2 C px 193 1.794490 9 H s
Vector 177 Occ=0.000000D+00 E= 3.400542D+00
MO Center= -4.0D-01, 5.7D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.187102 11 H s 183 2.158836 8 H s
80 2.146712 3 C s 72 -1.623531 3 C s
129 -1.620036 6 C s 92 -1.594206 3 C dxz
49 1.577031 2 C py 128 1.560236 6 C pz
107 1.551061 5 H s 51 -1.520702 2 C s
Vector 178 Occ=0.000000D+00 E= 3.413192D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.198802 3 C s 80 1.845392 3 C s
47 -1.823860 2 C s 125 -1.768077 6 C s
126 1.574347 6 C px 94 1.509156 3 C dyz
92 1.488222 3 C dxz 50 -1.163871 2 C pz
65 -1.150805 2 C dyz 143 -1.062858 6 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489044D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.639173 3 C s 72 2.504606 3 C s
97 -2.503905 4 H s 107 -2.484315 5 H s
47 -2.113058 2 C s 125 -2.116316 6 C s
126 1.898444 6 C px 92 -1.843139 3 C dxz
93 1.775354 3 C dyy 43 1.637733 2 C s
Vector 180 Occ=0.000000D+00 E= 3.502575D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.779854 3 C dxy 85 -1.407511 3 C dxy
63 1.210757 2 C dxz 80 1.200061 3 C s
140 1.062533 6 C dxy 94 -0.881222 3 C dyz
92 0.873412 3 C dxz 97 0.828658 4 H s
107 0.815811 5 H s 88 0.802299 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.559726D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.633307 4 H s 107 -3.638909 5 H s
51 3.091748 2 C s 129 -3.094548 6 C s
75 2.488115 3 C pz 92 -2.173371 3 C dxz
47 -2.151049 2 C s 125 2.156881 6 C s
93 -1.943583 3 C dyy 79 1.813737 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.584049D+00
MO Center= -2.2D-01, 3.7D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.173313 2 C s 129 -3.045387 6 C s
47 -2.400141 2 C s 125 2.065273 6 C s
203 -1.877708 10 H s 141 1.598951 6 C dxz
143 1.599525 6 C dyz 63 -1.569573 2 C dxz
140 1.460160 6 C dxy 193 1.203756 9 H s
Vector 183 Occ=0.000000D+00 E= 3.586819D+00
MO Center= -4.0D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.894347 9 H s 203 2.520281 10 H s
95 -2.410634 3 C dzz 61 -2.166827 2 C dxx
76 2.048077 3 C s 94 2.001564 3 C dyz
72 -1.899627 3 C s 213 -1.847283 11 H s
125 1.651773 6 C s 183 -1.659725 8 H s
Vector 184 Occ=0.000000D+00 E= 3.680457D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.504293 3 C s 51 -4.736850 2 C s
129 -4.720701 6 C s 98 -1.147857 4 H s
108 -1.145933 5 H s 122 -1.106970 6 C px
130 1.006835 6 C px 91 -0.973762 3 C dxy
74 0.921528 3 C py 126 -0.878887 6 C px
Vector 185 Occ=0.000000D+00 E= 3.725242D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.282921 6 C s 51 2.270227 2 C s
52 1.272274 2 C px 48 1.258514 2 C px
125 -1.137713 6 C s 47 1.129949 2 C s
128 1.118269 6 C pz 6 -0.987205 1 Cl s
150 0.986236 7 Cl s 79 -0.956973 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.778822D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.284963 3 C s 129 -1.977090 6 C s
51 -1.962064 2 C s 76 1.665675 3 C s
125 -0.958194 6 C s 47 -0.942157 2 C s
22 0.600705 1 Cl s 166 0.603014 7 Cl s
57 -0.581688 2 C dxz 48 -0.575191 2 C px
Vector 187 Occ=0.000000D+00 E= 3.786569D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.936599 2 C s 125 -0.919298 6 C s
141 -0.680390 6 C dxz 62 0.655815 2 C dxy
79 -0.593597 3 C pz 140 -0.505697 6 C dxy
213 -0.504885 11 H s 183 0.502267 8 H s
64 -0.484338 2 C dyy 6 -0.475470 1 Cl s
Vector 188 Occ=0.000000D+00 E= 3.829833D+00
MO Center= -6.3D-01, 8.8D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.275842 3 C s 51 -2.538238 2 C s
129 -2.537490 6 C s 76 -1.778019 3 C s
78 1.150425 3 C py 97 -1.123620 4 H s
107 -1.122938 5 H s 72 1.063833 3 C s
108 -0.933074 5 H s 95 0.918281 3 C dzz
Vector 189 Occ=0.000000D+00 E= 3.847474D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.390995 3 C pz 193 -1.218886 9 H s
203 1.218137 10 H s 79 1.094734 3 C pz
98 1.095631 4 H s 108 -1.081754 5 H s
78 -1.060500 3 C py 61 0.976138 2 C dxx
43 0.907364 2 C s 121 -0.908712 6 C s
Vector 190 Occ=0.000000D+00 E= 3.882039D+00
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.523156 3 C s 129 -2.127935 6 C s
51 -2.113613 2 C s 97 -0.707640 4 H s
82 -0.702764 3 C py 107 -0.702127 5 H s
72 0.642876 3 C s 6 -0.598581 1 Cl s
150 -0.600471 7 Cl s 128 0.593379 6 C pz
Vector 191 Occ=0.000000D+00 E= 3.924579D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.971572 2 C s 129 -2.956391 6 C s
79 -1.582252 3 C pz 49 -1.122328 2 C py
6 1.005888 1 Cl s 150 -1.003432 7 Cl s
47 -0.917223 2 C s 125 0.897395 6 C s
81 0.835690 3 C px 126 -0.838079 6 C px
Vector 192 Occ=0.000000D+00 E= 3.950249D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.479138 2 C s 129 -2.444965 6 C s
50 -1.149085 2 C pz 127 0.950660 6 C py
81 0.841327 3 C px 82 0.818305 3 C py
77 -0.787383 3 C px 191 0.658315 8 H pz
130 0.644729 6 C px 98 -0.624730 4 H s
Vector 193 Occ=0.000000D+00 E= 3.955006D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.420135 3 C s 50 -1.431087 2 C pz
72 -1.268659 3 C s 80 1.231837 3 C s
47 -1.056898 2 C s 125 -1.057511 6 C s
127 -1.022939 6 C py 6 -0.974750 1 Cl s
150 -0.979481 7 Cl s 93 -0.921569 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.031834D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.315903 2 C s 129 -3.323396 6 C s
193 -1.196140 9 H s 203 1.198113 10 H s
22 -1.161241 1 Cl s 166 1.165022 7 Cl s
77 -1.148045 3 C px 122 -1.043786 6 C px
209 -0.752752 10 H px 125 -0.736776 6 C s
Vector 195 Occ=0.000000D+00 E= 4.055225D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.623220 3 C s 47 -2.914285 2 C s
125 -2.893937 6 C s 80 2.749405 3 C s
78 -1.415091 3 C py 72 -1.302649 3 C s
51 -1.184450 2 C s 48 -1.173012 2 C px
129 -1.144341 6 C s 126 1.107571 6 C px
Vector 196 Occ=0.000000D+00 E= 4.088452D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.422646 2 C s 129 -4.423302 6 C s
22 -2.079051 1 Cl s 166 2.079063 7 Cl s
47 1.660822 2 C s 125 -1.667361 6 C s
6 1.142881 1 Cl s 150 -1.145712 7 Cl s
73 -1.101246 3 C px 184 -1.036359 8 H s
Vector 197 Occ=0.000000D+00 E= 4.140052D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.755052 3 C s 76 2.476991 3 C s
72 -1.389130 3 C s 78 -1.314426 3 C py
95 -1.145656 3 C dzz 47 0.959216 2 C s
77 0.960044 3 C px 125 0.958666 6 C s
126 -0.945439 6 C px 61 -0.929519 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.322287D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.716222 1 Cl s 150 5.737882 7 Cl s
51 4.137505 2 C s 129 4.140392 6 C s
22 -3.980081 1 Cl s 166 -3.987066 7 Cl s
5 2.755868 1 Cl s 149 2.766677 7 Cl s
37 -2.207831 1 Cl dzz 179 -2.161187 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400135D+00
MO Center= 1.9D-01, -2.8D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.669668 1 Cl s 150 -8.563867 7 Cl s
5 4.722409 1 Cl s 149 -4.665667 7 Cl s
32 -3.248791 1 Cl dxx 35 -3.231459 1 Cl dyy
176 3.205209 7 Cl dxx 37 -3.157624 1 Cl dzz
179 3.150114 7 Cl dyy 181 3.164968 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.409213D+00
MO Center= 6.3D-03, 7.4D-03, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.805298 7 Cl s 6 6.686146 1 Cl s
149 3.597486 7 Cl s 5 3.532892 1 Cl s
176 -2.543537 7 Cl dxx 32 -2.517797 1 Cl dxx
35 -2.513132 1 Cl dyy 181 -2.500658 7 Cl dzz
179 -2.476029 7 Cl dyy 37 -2.358205 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.642122D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.554756 6 C s 51 5.526182 2 C s
22 -1.974192 1 Cl s 166 1.977046 7 Cl s
73 1.401185 3 C px 122 1.136181 6 C px
184 -1.003380 8 H s 214 1.006872 11 H s
45 0.978087 2 C py 77 0.977287 3 C px
Vector 202 Occ=0.000000D+00 E= 4.734801D+00
MO Center= -4.9D-01, 6.6D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.710240 3 C s 51 -3.694541 2 C s
129 -3.664912 6 C s 76 -1.916697 3 C s
72 1.483322 3 C s 47 1.412317 2 C s
125 1.415127 6 C s 90 1.176520 3 C dxx
93 1.014283 3 C dyy 95 0.950948 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.865420D+00
MO Center= -9.2D-01, -1.0D-01, 2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.398156 6 C s 51 -1.688780 2 C s
52 -1.547022 2 C px 80 -1.083274 3 C s
184 1.049407 8 H s 44 0.962726 2 C px
183 -0.912987 8 H s 196 0.847895 9 H px
131 -0.824393 6 C py 194 -0.803443 9 H s
Vector 204 Occ=0.000000D+00 E= 4.865662D+00
MO Center= 3.6D-01, 8.7D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.476621 3 C s 51 -1.787845 2 C s
76 -1.147547 3 C s 72 1.064143 3 C s
203 -0.978114 10 H s 95 0.933345 3 C dzz
124 0.929338 6 C pz 131 -0.865675 6 C py
44 -0.838061 2 C px 193 -0.840803 9 H s
Vector 205 Occ=0.000000D+00 E= 4.925737D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.345025 2 C s 129 -2.353613 6 C s
75 1.228641 3 C pz 82 1.228490 3 C py
97 1.114816 4 H s 107 -1.115162 5 H s
83 -1.083179 3 C pz 98 -1.040665 4 H s
108 1.039619 5 H s 74 -0.889716 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592098D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.397498 2 C s 125 -6.389635 6 C s
43 4.212001 2 C s 121 -4.196740 6 C s
55 -2.263517 2 C dxx 58 -2.270438 2 C dyy
60 -2.274529 2 C dzz 136 2.267417 6 C dyy
138 2.267366 6 C dzz 133 2.253403 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.600764D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.161401 6 C s 47 4.129207 2 C s
121 4.060930 6 C s 43 4.039802 2 C s
76 3.602710 3 C s 72 3.327413 3 C s
133 -2.016330 6 C dxx 55 -1.982540 2 C dxx
58 -1.992116 2 C dyy 60 -1.982935 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.676783D+00
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.720690 3 C s 72 5.018799 3 C s
47 -4.188745 2 C s 125 -4.168233 6 C s
87 -2.773106 3 C dyy 89 -2.778816 3 C dzz
84 -2.742226 3 C dxx 95 -2.639828 3 C dzz
93 -2.578434 3 C dyy 90 -2.502720 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416457D+01
MO Center= 2.5D-01, -3.2D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.817597 7 Cl s 6 3.761817 1 Cl s
149 3.430405 7 Cl s 5 3.379748 1 Cl s
147 -2.238947 7 Cl s 3 -2.206350 1 Cl s
170 -1.870290 7 Cl dxx 173 -1.870385 7 Cl dyy
175 -1.871259 7 Cl dzz 26 -1.841511 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417577D+01
MO Center= 2.1D-01, -3.1D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.813408 1 Cl s 150 -3.758018 7 Cl s
5 3.481705 1 Cl s 149 -3.431726 7 Cl s
3 -2.239050 1 Cl s 147 2.206453 7 Cl s
26 -1.877916 1 Cl dxx 29 -1.879766 1 Cl dyy
31 -1.883209 1 Cl dzz 170 1.851723 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582981D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.127898 1 Cl py 8 2.111137 1 Cl py
156 2.071150 7 Cl pz 153 2.054934 7 Cl pz
14 -1.517533 1 Cl py 159 -1.478201 7 Cl pz
10 -1.170983 1 Cl px 7 -1.161801 1 Cl px
154 -1.012986 7 Cl px 151 -1.004927 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585867D+01
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.372778 1 Cl py 8 2.354593 1 Cl py
156 -1.837127 7 Cl pz 153 -1.823115 7 Cl pz
14 -1.694307 1 Cl py 154 1.498482 7 Cl px
151 1.486940 7 Cl px 159 1.312235 7 Cl pz
157 -1.069633 7 Cl px 17 0.929316 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598289D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.359306 1 Cl px 7 2.343968 1 Cl px
13 -1.701911 1 Cl px 154 1.643254 7 Cl px
151 1.632443 7 Cl px 155 1.625077 7 Cl py
152 1.614631 7 Cl py 157 -1.184400 7 Cl px
158 -1.173493 7 Cl py 129 1.167539 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601292D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.177743 3 C s 10 2.115710 1 Cl px
7 2.102452 1 Cl px 154 -2.036957 7 Cl px
151 -2.024064 7 Cl px 13 -1.528548 1 Cl px
157 1.470164 7 Cl px 155 -1.278084 7 Cl py
152 -1.270167 7 Cl py 11 1.188014 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695785D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.486664 1 Cl pz 12 2.479919 1 Cl pz
152 1.968364 7 Cl py 155 1.962924 7 Cl py
15 -1.944329 1 Cl pz 158 -1.540517 7 Cl py
18 1.461341 1 Cl pz 153 -1.268050 7 Cl pz
156 -1.264507 7 Cl pz 76 -1.225769 3 C s
Vector 216 Occ=0.000000D+00 E= 2.726140D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538166 1 Cl pz 12 2.525454 1 Cl pz
47 -2.218100 2 C s 125 2.217684 6 C s
15 -2.011257 1 Cl pz 152 -1.823288 7 Cl py
155 -1.813851 7 Cl py 18 1.549129 1 Cl pz
158 1.448698 7 Cl py 153 1.424762 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477397D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.966301 3 C s 47 3.922183 2 C s
125 3.933899 6 C s 72 3.802704 3 C s
43 3.307907 2 C s 121 3.312735 6 C s
68 -2.897809 3 C s 39 -2.434318 2 C s
117 -2.439041 6 C s 80 -2.097845 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495011D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.534844 2 C s 125 -7.534340 6 C s
43 3.527160 2 C s 121 -3.523508 6 C s
39 -3.191407 2 C s 117 3.189622 6 C s
61 -2.459298 2 C dxx 142 2.404190 6 C dyy
66 -2.272294 2 C dzz 144 2.243863 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549182D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.678339 3 C s 47 -5.925484 2 C s
125 -5.917270 6 C s 72 3.558840 3 C s
68 -3.496070 3 C s 95 -2.707016 3 C dzz
80 2.665184 3 C s 93 -2.629852 3 C dyy
90 -2.559204 3 C dxx 87 -2.142899 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211409D+02
MO Center= 2.5D-01, -3.2D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.413949 7 Cl s 2 1.384623 1 Cl s
147 -1.261610 7 Cl s 3 -1.235437 1 Cl s
145 -1.111207 7 Cl s 1 -1.088161 1 Cl s
150 0.861962 7 Cl s 6 0.844103 1 Cl s
149 0.769662 7 Cl s 5 0.753470 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211501D+02
MO Center= 2.1D-01, -3.1D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.414021 1 Cl s 146 -1.384697 7 Cl s
3 -1.261964 1 Cl s 147 1.235799 7 Cl s
1 -1.111222 1 Cl s 145 1.088176 7 Cl s
6 0.858960 1 Cl s 150 -0.841118 7 Cl s
5 0.781007 1 Cl s 149 -0.765037 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.980 0.977 0.980
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.978 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.983 0.991 0.978 0.880 0.873 0.994 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.998 1.000 0.998 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.991 0.867 0.866 0.988 0.994 0.993
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.980 0.981 0.904 0.908 0.999 0.996 0.995 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.988 0.988 0.998 1.000 0.992 0.989 0.990 0.955 0.846 0.865
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 70 73 74 75 76 77 78 79 81
overlap 0.821 0.842 0.988 0.991 0.987 0.992 0.979 0.988 0.990 0.981
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.995 0.999 0.984 0.996 0.993 0.998 0.994 0.999 0.999 0.990
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.991 0.999 0.999 0.999 0.999 0.999 0.997 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.997 0.999 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.999 1.000 1.000 1.000 1.000 0.907 0.907 0.999 0.978 0.978
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.980 0.981 0.979 0.994 0.996 0.998 0.969 0.969 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.998 0.998 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 0.999 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.967 0.967 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01316790 y = 0.01966217 z = 0.01280615
moments of inertia (a.u.)
------------------
959.519294327791 84.523078432349 -488.975518879816
84.523078432349 1302.287023534626 53.718071581304
-488.975518879816 53.718071581304 637.102326779569
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386880 1.551208 1.784388 -3.722476
1 0 1 0 0.529795 -2.169522 -2.486577 5.185894
1 0 0 1 0.340244 -1.400285 -1.605011 3.345541
2 2 0 0 -24.108902 -145.827333 -139.849571 261.568002
2 1 1 0 0.416802 19.395336 18.444856 -37.423390
2 1 0 1 2.672856 -119.814322 -114.359827 236.847006
2 0 2 0 -27.074580 -59.228541 -56.895935 89.049896
2 0 1 1 0.517386 10.415609 9.532472 -19.430695
2 0 0 2 -24.815857 -218.761215 -208.741046 402.686403
Line search:
step= 1.00 grad=-7.7D-05 hess= 2.8D-05 energy= -1037.576361 mode=downhill
new step= 1.39 predicted energy= -1037.576365
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.89583467 -0.01400965 -1.93738512
2 C 6.0000 -1.29787446 -0.16279526 -0.22461425
3 C 6.0000 -0.68490574 0.93789128 0.60416718
4 H 1.0000 -0.94018783 1.91572617 0.18737473
5 H 1.0000 -1.10125091 0.88101333 1.61336529
6 C 6.0000 0.81803454 0.82008958 0.64811313
7 Cl 17.0000 1.35245671 -0.60870975 1.53646203
8 H 1.0000 -0.89277371 -1.14882121 0.07306023
9 H 1.0000 -2.38642867 -0.25149106 -0.17139285
10 H 1.0000 1.35185793 1.66952772 1.08249924
11 H 1.0000 1.22892214 0.68563660 -0.37099306
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.9418176815
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.7147483556 5.1711884708 3.3338875019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1138.9
Time prior to 1st pass: 1138.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763523855 -1.32D+03 4.98D-05 1.60D-05 1150.9
5.27D-05 1.54D-05
d= 0,ls=0.0,diis 2 -1037.5763655812 -1.32D-05 1.66D-05 1.26D-06 1161.8
3.03D-05 1.33D-06
d= 0,ls=0.0,diis 3 -1037.5763602108 5.37D-06 1.09D-05 8.85D-06 1174.1
2.62D-05 9.81D-06
d= 0,ls=0.0,diis 4 -1037.5763666941 -6.48D-06 3.29D-06 6.48D-07 1185.1
6.99D-06 7.22D-07
d= 0,ls=0.0,diis 5 -1037.5763672585 -5.64D-07 2.82D-06 4.09D-08 1196.8
8.00D-06 5.08D-08
Total DFT energy = -1037.576367258471
One electron energy = -1968.399479403370
Coulomb energy = 727.100248083832
Exchange-Corr. energy = -74.218953620480
Nuclear repulsion energy = 277.941817681548
Numeric. integr. density = 56.999974225600
Total iterative time = 57.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019739D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019738D+02
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050197D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565097 6 C s 117 0.455292 6 C s
125 0.058652 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050187D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565097 2 C s 39 0.455292 2 C s
47 0.058569 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044533D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565117 3 C s 68 0.455101 3 C s
76 0.064881 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781036D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503599 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780939D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503599 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515751D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.884646 7 Cl pz 152 0.848881 7 Cl py
156 0.237492 7 Cl pz 155 0.227900 7 Cl py
151 -0.114771 7 Cl px 159 0.038212 7 Cl pz
158 0.036846 7 Cl py 154 -0.030814 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515652D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.017153 1 Cl px 8 -0.683751 1 Cl py
10 0.273071 1 Cl px 11 -0.183562 1 Cl py
9 -0.119368 1 Cl pz 13 0.044051 1 Cl px
12 -0.032053 1 Cl pz 14 -0.029571 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515295D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.839919 7 Cl pz 152 0.827074 7 Cl py
151 -0.355099 7 Cl px 156 -0.225503 7 Cl pz
155 0.222063 7 Cl py 154 -0.095341 7 Cl px
159 -0.036626 7 Cl pz 158 0.036257 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515197D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.199650 1 Cl pz 12 0.322091 1 Cl pz
8 -0.273194 1 Cl py 11 -0.073345 1 Cl py
15 0.052461 1 Cl pz 7 -0.042668 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505702D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173739 7 Cl px 152 0.333546 7 Cl py
154 0.315042 7 Cl px 153 -0.167789 7 Cl pz
155 0.089527 7 Cl py 157 0.050247 7 Cl px
156 -0.045036 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505607D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.987261 1 Cl py 7 0.692928 1 Cl px
11 0.264989 1 Cl py 9 0.249469 1 Cl pz
10 0.185988 1 Cl px 12 0.066960 1 Cl pz
14 0.042263 1 Cl py 13 0.029667 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138926D+00
MO Center= -7.1D-03, 1.8D-02, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.397579 7 Cl s 5 0.395071 1 Cl s
148 -0.215906 7 Cl s 4 -0.214545 1 Cl s
121 0.192948 6 C s 43 0.191978 2 C s
72 0.142748 3 C s 150 0.118430 7 Cl s
6 0.117639 1 Cl s 147 -0.116291 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.116067D+00
MO Center= 9.9D-02, -1.4D-01, -9.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468618 1 Cl s 149 -0.466651 7 Cl s
4 -0.254866 1 Cl s 148 0.253796 7 Cl s
43 0.160402 2 C s 121 -0.159273 6 C s
6 0.149535 1 Cl s 150 -0.148947 7 Cl s
3 -0.137321 1 Cl s 147 0.136741 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005014D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329602 1 Cl s 149 0.329429 7 Cl s
72 -0.327570 3 C s 4 -0.177417 1 Cl s
148 -0.177318 7 Cl s 43 -0.169506 2 C s
121 -0.169755 6 C s 6 0.119689 1 Cl s
150 0.119610 7 Cl s 68 0.118641 3 C s
Vector 17 Occ=1.000000D+00 E=-9.114101D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315787 2 C s 121 -0.315753 6 C s
5 -0.248125 1 Cl s 149 0.248174 7 Cl s
4 0.133661 1 Cl s 148 -0.133679 7 Cl s
6 -0.108218 1 Cl s 150 0.108211 7 Cl s
39 -0.104523 2 C s 117 0.104505 6 C s
Vector 18 Occ=1.000000D+00 E=-8.266132D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267924 3 C s 43 -0.207710 2 C s
121 -0.207493 6 C s 5 0.160652 1 Cl s
149 0.160563 7 Cl s 76 0.136925 3 C s
122 -0.098755 6 C px 18 -0.094756 1 Cl pz
68 -0.094562 3 C s 45 0.093618 2 C py
Vector 19 Occ=1.000000D+00 E=-7.254757D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183207 2 C px 80 -0.178960 3 C s
193 -0.146605 9 H s 203 -0.146698 10 H s
16 0.131150 1 Cl px 40 0.126075 2 C px
124 -0.117288 6 C pz 123 -0.114075 6 C py
48 0.104546 2 C px 192 -0.096800 9 H s
Vector 20 Occ=1.000000D+00 E=-7.146426D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159375 3 C pz 124 0.143572 6 C pz
45 -0.139210 2 C py 18 -0.137165 1 Cl pz
51 0.135646 2 C s 129 -0.135304 6 C s
160 -0.123425 7 Cl px 161 0.120195 7 Cl py
183 0.120000 8 H s 213 -0.119838 11 H s
Vector 21 Occ=1.000000D+00 E=-6.763103D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.207617 1 Cl pz 162 0.197308 7 Cl pz
123 0.159504 6 C py 9 -0.131212 1 Cl pz
161 -0.125192 7 Cl py 46 -0.124396 2 C pz
73 0.124919 3 C px 153 -0.122533 7 Cl pz
6 -0.115892 1 Cl s 127 0.116247 6 C py
Vector 22 Occ=1.000000D+00 E=-6.575647D-01
MO Center= 3.8D-02, -5.4D-02, -3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.249489 1 Cl pz 161 0.247811 7 Cl py
9 -0.156304 1 Cl pz 152 -0.154033 7 Cl py
124 0.139711 6 C pz 160 -0.135582 7 Cl px
46 -0.129006 2 C pz 45 0.125303 2 C py
15 0.114240 1 Cl pz 158 0.112462 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.343894D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214901 1 Cl px 122 0.170313 6 C px
44 0.169353 2 C px 73 -0.153557 3 C px
161 0.147319 7 Cl py 48 0.131635 2 C px
7 -0.130666 1 Cl px 160 0.130220 7 Cl px
40 0.112246 2 C px 118 0.111123 6 C px
Vector 24 Occ=1.000000D+00 E=-6.164350D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250073 7 Cl pz 17 0.204052 1 Cl py
18 -0.167906 1 Cl pz 153 -0.152497 7 Cl pz
74 -0.144817 3 C py 8 -0.123464 1 Cl py
97 -0.120758 4 H s 107 -0.120813 5 H s
159 0.112656 7 Cl pz 165 0.110646 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.851503D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198958 7 Cl py 18 0.191000 1 Cl pz
75 0.186591 3 C pz 97 -0.175425 4 H s
107 0.175226 5 H s 51 -0.152148 2 C s
129 0.151963 6 C s 74 -0.145347 3 C py
79 0.140741 3 C pz 71 0.129167 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.590406D-01
MO Center= 1.1D-01, -1.4D-01, -9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.330045 7 Cl pz 16 0.275210 1 Cl px
17 -0.248596 1 Cl py 153 -0.196526 7 Cl pz
165 0.188150 7 Cl pz 161 0.174763 7 Cl py
7 -0.162718 1 Cl px 19 0.160908 1 Cl px
8 0.147270 1 Cl py 159 0.147596 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.467548D-01
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.510544 3 C s 16 -0.355616 1 Cl px
160 0.334803 7 Cl px 7 0.211922 1 Cl px
19 -0.212254 1 Cl px 151 -0.199732 7 Cl px
163 0.198616 7 Cl px 161 0.189078 7 Cl py
13 -0.159258 1 Cl px 17 -0.159360 1 Cl py
Vector 28 Occ=1.000000D+00 E=-5.403634D-01
MO Center= 2.2D-02, -3.3D-02, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.320489 1 Cl py 162 0.268323 7 Cl pz
8 -0.188771 1 Cl py 20 0.187308 1 Cl py
160 -0.187927 7 Cl px 153 -0.157381 7 Cl pz
165 0.154834 7 Cl pz 16 -0.142917 1 Cl px
14 0.141594 1 Cl py 183 0.126697 8 H s
Vector 29 Occ=1.000000D+00 E=-5.321599D-01
MO Center= 7.0D-02, -9.9D-02, -7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362038 7 Cl px 17 0.313886 1 Cl py
163 0.218504 7 Cl px 151 -0.215468 7 Cl px
16 0.211656 1 Cl px 20 0.188633 1 Cl py
8 -0.186237 1 Cl py 157 0.162086 7 Cl px
14 0.139894 1 Cl py 19 0.130708 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.768207D-01
MO Center= -6.3D-03, 1.0D-03, -4.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.597658 2 C s 129 1.593294 6 C s
22 -1.120257 1 Cl s 166 -1.116336 7 Cl s
80 -1.019079 3 C s 47 0.738557 2 C s
125 0.736651 6 C s 54 -0.490124 2 C pz
131 -0.435543 6 C py 21 -0.409388 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.700521D-01
MO Center= 1.9D-03, 6.7D-03, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.053177 6 C s 51 -1.043005 2 C s
166 -1.012197 7 Cl s 22 1.004434 1 Cl s
54 0.494227 2 C pz 25 0.381729 1 Cl pz
21 0.371795 1 Cl pz 125 0.363792 6 C s
131 -0.362653 6 C py 47 -0.359077 2 C s
Vector 32 Occ=0.000000D+00 E=-1.453227D-01
MO Center= -8.2D-02, 1.1D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.332011 3 C s 76 0.871259 3 C s
185 -0.760253 8 H s 215 -0.761201 11 H s
53 -0.533490 2 C py 195 -0.492815 9 H s
205 -0.494224 10 H s 130 0.438593 6 C px
166 0.437240 7 Cl s 22 0.434851 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.192567D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.201831 3 C s 215 1.168246 11 H s
129 -1.151331 6 C s 185 1.127674 8 H s
51 -1.110652 2 C s 109 -0.737674 5 H s
99 -0.686984 4 H s 195 -0.657933 9 H s
76 0.618379 3 C s 205 -0.619817 10 H s
Vector 34 Occ=0.000000D+00 E=-1.187462D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.033571 4 H s 109 -0.998525 5 H s
51 0.841007 2 C s 185 -0.806682 8 H s
129 -0.778180 6 C s 205 0.756756 10 H s
215 0.747182 11 H s 195 -0.724594 9 H s
83 0.698527 3 C pz 98 0.419909 4 H s
Vector 35 Occ=0.000000D+00 E=-1.063181D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.464253 6 C py 195 1.452961 9 H s
205 -1.451662 10 H s 99 1.308676 4 H s
109 -1.311541 5 H s 82 -1.143650 3 C py
54 -1.057687 2 C pz 52 1.014373 2 C px
81 -1.014219 3 C px 22 -0.781810 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.778378D-02
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.884077 3 C s 195 1.940908 9 H s
205 1.944564 10 H s 99 -1.465676 4 H s
109 -1.464987 5 H s 129 -0.983301 6 C s
51 -0.969944 2 C s 52 0.865322 2 C px
131 -0.856964 6 C py 215 -0.824085 11 H s
Vector 37 Occ=0.000000D+00 E=-8.524210D-02
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.925820 3 C s 51 -10.704076 2 C s
129 -10.715839 6 C s 82 -2.984153 3 C py
130 2.949337 6 C px 76 2.282335 3 C s
52 -2.213081 2 C px 53 -2.196277 2 C py
81 2.178389 3 C px 83 -1.915455 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.705585D-02
MO Center= -1.2D-01, 1.6D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.317247 8 H s 215 -2.317267 11 H s
99 1.287015 4 H s 109 -1.286624 5 H s
195 -1.216210 9 H s 205 1.213765 10 H s
132 -1.037427 6 C pz 54 -0.979967 2 C pz
22 -0.797410 1 Cl s 166 0.787883 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.229914D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.248162 2 C s 129 -5.223969 6 C s
130 2.780952 6 C px 53 2.263738 2 C py
52 1.925028 2 C px 83 1.864754 3 C pz
99 1.529764 4 H s 109 -1.527185 5 H s
22 -1.376321 1 Cl s 166 1.373497 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.294874D-02
MO Center= -3.9D-01, 5.3D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.559527 3 C s 22 2.482712 1 Cl s
166 2.489882 7 Cl s 129 -1.968114 6 C s
51 -1.957265 2 C s 54 1.529112 2 C pz
82 1.371508 3 C py 131 1.339808 6 C py
25 1.130551 1 Cl pz 81 -1.005914 3 C px
Vector 41 Occ=0.000000D+00 E=-4.194484D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.021924 2 C s 129 -5.018830 6 C s
22 -2.605738 1 Cl s 166 2.582673 7 Cl s
99 -2.385312 4 H s 109 2.386664 5 H s
131 2.010352 6 C py 185 -2.010336 8 H s
215 2.012186 11 H s 52 1.885948 2 C px
Vector 42 Occ=0.000000D+00 E=-3.449311D-02
MO Center= 5.7D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.660730 3 C s 166 -1.710012 7 Cl s
22 -1.688580 1 Cl s 25 -1.416873 1 Cl pz
51 -1.309238 2 C s 167 1.308693 7 Cl px
129 -1.221182 6 C s 195 0.981818 9 H s
205 0.978992 10 H s 52 0.865233 2 C px
Vector 43 Occ=0.000000D+00 E=-2.874294D-02
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.808634 3 C s 51 -8.776246 2 C s
129 -8.763945 6 C s 130 3.527079 6 C px
82 -2.581432 3 C py 54 -2.292428 2 C pz
52 -2.146651 2 C px 53 -1.936822 2 C py
81 1.883876 3 C px 76 1.724135 3 C s
Vector 44 Occ=0.000000D+00 E=-2.770643D-02
MO Center= 3.4D-01, -4.7D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.510268 2 C s 129 -10.509408 6 C s
81 4.765164 3 C px 53 3.423474 2 C py
130 3.393420 6 C px 83 2.438778 3 C pz
82 1.909420 3 C py 54 1.600875 2 C pz
25 -1.322867 1 Cl pz 132 -1.283278 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.601321D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.269485 3 C s 129 -1.701590 6 C s
51 -1.689574 2 C s 76 -1.691748 3 C s
166 1.543851 7 Cl s 22 1.527119 1 Cl s
82 -1.305141 3 C py 131 1.227889 6 C py
195 -1.144483 9 H s 205 -1.148106 10 H s
Vector 46 Occ=0.000000D+00 E=-1.235050D-02
MO Center= -2.0D-02, 3.2D-02, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.477860 6 C py 52 1.399563 2 C px
81 -1.326684 3 C px 169 -1.302677 7 Cl pz
82 -1.214454 3 C py 23 -1.154025 1 Cl px
24 0.881128 1 Cl py 132 0.703762 6 C pz
168 -0.690385 7 Cl py 47 -0.686045 2 C s
Vector 47 Occ=0.000000D+00 E=-1.106678D-02
MO Center= -1.8D-01, 2.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.222210 2 C s 129 -3.948440 6 C s
53 2.892535 2 C py 132 -2.613992 6 C pz
22 -2.077448 1 Cl s 166 2.047728 7 Cl s
83 1.627514 3 C pz 81 1.542940 3 C px
130 1.432515 6 C px 54 -1.424772 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.046884D-02
MO Center= 1.5D-02, 3.5D-03, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.255176 3 C s 129 -9.702340 6 C s
51 -9.109674 2 C s 82 -2.029341 3 C py
81 1.624642 3 C px 205 1.621227 10 H s
99 -1.556795 4 H s 195 1.551950 9 H s
109 -1.401692 5 H s 83 -1.214412 3 C pz
Vector 49 Occ=0.000000D+00 E= 6.552238D-03
MO Center= -2.5D-01, 3.7D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.576814 6 C s 51 14.375816 2 C s
83 4.037737 3 C pz 81 3.789473 3 C px
22 -3.637194 1 Cl s 166 3.652526 7 Cl s
215 2.947140 11 H s 185 -2.887018 8 H s
99 2.536238 4 H s 109 -2.544818 5 H s
Vector 50 Occ=0.000000D+00 E= 7.438703D-03
MO Center= -3.3D-01, 4.3D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.473546 2 C s 129 10.228284 6 C s
80 -8.038053 3 C s 82 3.215885 3 C py
132 -2.707231 6 C pz 185 -2.409840 8 H s
215 -2.368736 11 H s 81 -2.315095 3 C px
83 2.109366 3 C pz 52 1.996753 2 C px
Vector 51 Occ=0.000000D+00 E= 1.171640D-02
MO Center= -7.7D-01, 1.1D+00, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.122652 2 C s 129 -18.162424 6 C s
52 8.527792 2 C px 195 7.523372 9 H s
205 -7.528465 10 H s 22 -7.062384 1 Cl s
166 7.060283 7 Cl s 131 6.957316 6 C py
130 4.643285 6 C px 185 -4.480369 8 H s
Vector 52 Occ=0.000000D+00 E= 1.350180D-02
MO Center= -6.4D-01, 8.6D-01, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.772782 3 C s 185 3.777239 8 H s
215 3.750877 11 H s 99 -3.445058 4 H s
109 -3.454723 5 H s 51 -2.961270 2 C s
129 -2.880511 6 C s 195 -2.633898 9 H s
52 -2.617006 2 C px 205 -2.613295 10 H s
Vector 53 Occ=0.000000D+00 E= 2.545600D-02
MO Center= 3.7D-01, -6.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.090211 6 C s 51 6.027103 2 C s
185 -4.756733 8 H s 215 -4.013186 11 H s
76 2.946525 3 C s 168 -2.128475 7 Cl py
130 2.060311 6 C px 47 -1.842527 2 C s
125 -1.824377 6 C s 23 1.769297 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.574784D-02
MO Center= -9.8D-01, 1.4D+00, 7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.589463 2 C s 129 -10.149891 6 C s
81 6.623040 3 C px 109 5.332436 5 H s
99 -5.304741 4 H s 82 4.972850 3 C py
195 -4.152070 9 H s 215 -4.097896 11 H s
205 3.917901 10 H s 53 3.432193 2 C py
Vector 55 Occ=0.000000D+00 E= 3.688262D-02
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.604328 3 C pz 185 7.319366 8 H s
215 -7.322287 11 H s 99 7.072930 4 H s
109 -7.061512 5 H s 53 5.336383 2 C py
132 -5.333718 6 C pz 81 4.040397 3 C px
82 -3.854784 3 C py 22 2.934863 1 Cl s
Vector 56 Occ=0.000000D+00 E= 3.748065D-02
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.435249 2 C px 51 3.778858 2 C s
129 -3.797645 6 C s 130 2.937678 6 C px
195 2.860200 9 H s 205 -2.850674 10 H s
131 2.731533 6 C py 132 2.179579 6 C pz
83 -1.876341 3 C pz 194 1.831626 9 H s
Vector 57 Occ=0.000000D+00 E= 4.506036D-02
MO Center= -6.8D-01, 9.3D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.534554 3 C s 51 -14.553840 2 C s
129 -14.506350 6 C s 195 6.024415 9 H s
205 6.048324 10 H s 99 -4.634400 4 H s
109 -4.653564 5 H s 53 -4.386223 2 C py
215 -3.370388 11 H s 185 -3.326167 8 H s
Vector 58 Occ=0.000000D+00 E= 4.955512D-02
MO Center= 6.8D-02, -9.5D-02, -6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.395563 1 Cl s 166 -10.382352 7 Cl s
54 8.311509 2 C pz 82 5.903446 3 C py
131 -5.226356 6 C py 81 5.149771 3 C px
132 4.855974 6 C pz 130 4.284488 6 C px
185 -3.791319 8 H s 215 3.775700 11 H s
Vector 59 Occ=0.000000D+00 E= 7.721809D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.993026 3 C s 129 -22.332099 6 C s
51 -22.100587 2 C s 130 9.693480 6 C px
82 -8.847718 3 C py 54 -7.870325 2 C pz
22 -6.614906 1 Cl s 166 -6.594242 7 Cl s
81 6.523029 3 C px 53 -5.736965 2 C py
Vector 60 Occ=0.000000D+00 E= 8.173681D-02
MO Center= -8.8D-02, 1.3D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.211476 6 C s 51 17.953160 2 C s
80 -16.945025 3 C s 22 -14.262415 1 Cl s
166 -14.307887 7 Cl s 131 -5.673172 6 C py
52 4.938577 2 C px 25 -4.420479 1 Cl pz
54 -3.036410 2 C pz 169 2.894842 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.013401D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.942777 2 C s 129 -32.846584 6 C s
81 13.030539 3 C px 130 10.569729 6 C px
53 8.304523 2 C py 82 6.713207 3 C py
52 6.588639 2 C px 22 -6.193566 1 Cl s
166 6.218311 7 Cl s 83 4.437892 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.001769D-01
MO Center= 3.3D-02, -3.9D-02, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.481428 6 C s 51 9.937532 2 C s
52 8.950560 2 C px 131 6.976067 6 C py
215 5.127848 11 H s 195 5.072484 9 H s
185 -5.041964 8 H s 205 -5.040124 10 H s
132 4.522596 6 C pz 83 4.218525 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.064524D-01
MO Center= -5.4D-02, 7.7D-02, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.864233 2 C s 129 32.690834 6 C s
80 -27.969077 3 C s 22 -11.898892 1 Cl s
166 -11.917981 7 Cl s 76 -7.337641 3 C s
185 -4.250180 8 H s 215 -4.193162 11 H s
184 -3.688322 8 H s 214 -3.658478 11 H s
Vector 64 Occ=0.000000D+00 E= 1.465559D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.233902 2 C s 129 -56.061694 6 C s
22 -20.219885 1 Cl s 166 20.262323 7 Cl s
81 9.922291 3 C px 52 8.372966 2 C px
131 8.371210 6 C py 130 6.512082 6 C px
53 5.835339 2 C py 25 -4.967988 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.605979D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.601614 3 C s 129 -9.954551 6 C s
22 -9.735985 1 Cl s 51 -9.580859 2 C s
166 -9.606817 7 Cl s 82 -5.502697 3 C py
54 -4.967292 2 C pz 98 -4.939724 4 H s
108 -4.922053 5 H s 76 4.668742 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912558D-01
MO Center= -6.0D-02, 8.3D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.996793 3 C s 80 -9.456470 3 C s
51 6.500692 2 C s 129 6.498617 6 C s
72 -3.052763 3 C s 82 2.878934 3 C py
81 -2.099210 3 C px 83 1.850012 3 C pz
93 -1.628918 3 C dyy 95 -1.632020 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.974911D-01
MO Center= -4.6D-03, 9.5D-03, 4.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.114363 3 C s 166 -4.433109 7 Cl s
22 -4.372609 1 Cl s 82 -2.290459 3 C py
54 -2.221231 2 C pz 76 -1.687994 3 C s
81 1.650628 3 C px 83 -1.490389 3 C pz
130 1.391202 6 C px 131 -1.272074 6 C py
Vector 68 Occ=0.000000D+00 E= 2.221170D-01
MO Center= -4.6D-03, 1.4D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.064409 2 C s 125 -5.061926 6 C s
52 -4.636166 2 C px 131 -3.587093 6 C py
195 -2.703542 9 H s 205 2.712912 10 H s
129 2.484786 6 C s 132 -2.285278 6 C pz
51 -2.246949 2 C s 150 2.113224 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.258479D-01
MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.669291 2 C s 129 -5.564123 6 C s
52 4.163070 2 C px 130 3.541019 6 C px
205 -2.398168 10 H s 195 2.380639 9 H s
131 2.355248 6 C py 150 2.101779 7 Cl s
6 -2.086995 1 Cl s 81 1.859683 3 C px
Vector 70 Occ=0.000000D+00 E= 2.286164D-01
MO Center= -2.7D-02, 3.8D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.958139 3 C s 22 -7.742622 1 Cl s
166 -7.732814 7 Cl s 51 6.454492 2 C s
129 6.382620 6 C s 131 -5.101336 6 C py
52 4.903629 2 C px 76 4.121243 3 C s
184 -3.466963 8 H s 214 -3.482805 11 H s
Vector 71 Occ=0.000000D+00 E= 2.338680D-01
MO Center= -1.9D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.156353 3 C pz 82 4.769522 3 C py
131 -4.143623 6 C py 109 3.719209 5 H s
99 -3.689202 4 H s 51 3.620984 2 C s
52 -3.581196 2 C px 195 -3.247871 9 H s
205 2.852868 10 H s 54 2.317955 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.343093D-01
MO Center= -1.3D-01, 2.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.678122 6 C s 51 17.339020 2 C s
22 -7.542851 1 Cl s 166 -7.467192 7 Cl s
47 4.713919 2 C s 125 4.515556 6 C s
80 -4.044867 3 C s 204 -3.947436 10 H s
194 -3.825287 9 H s 205 -3.082319 10 H s
Vector 73 Occ=0.000000D+00 E= 2.533483D-01
MO Center= -9.2D-02, 1.3D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.350231 6 C pz 83 -5.160197 3 C pz
51 4.967299 2 C s 129 -4.949089 6 C s
52 4.896267 2 C px 185 -4.833137 8 H s
215 4.842586 11 H s 53 -3.679233 2 C py
125 -3.575619 6 C s 47 3.541644 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627776D-01
MO Center= 9.6D-03, -1.1D-02, 2.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.898860 3 C s 51 -15.133606 2 C s
129 -15.116862 6 C s 76 -6.528700 3 C s
47 5.160766 2 C s 125 5.157092 6 C s
130 3.711634 6 C px 82 -2.724865 3 C py
53 -2.514478 2 C py 52 -2.231291 2 C px
Vector 75 Occ=0.000000D+00 E= 2.726897D-01
MO Center= -4.6D-04, 3.0D-04, -6.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.632233 6 C s 51 12.515790 2 C s
83 -6.195533 3 C pz 99 -5.309590 4 H s
109 5.305044 5 H s 82 5.262183 3 C py
52 4.952522 2 C px 185 -3.888329 8 H s
215 3.884206 11 H s 22 -3.813212 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.824492D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.801486 3 C s 129 -5.685803 6 C s
51 -5.540590 2 C s 76 -3.428891 3 C s
82 -2.347813 3 C py 6 -1.733086 1 Cl s
81 1.732814 3 C px 150 -1.723336 7 Cl s
83 -1.528379 3 C pz 72 1.381231 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939117D-01
MO Center= -5.1D-02, 7.1D-02, 4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.158676 2 C s 129 -20.185086 6 C s
52 4.911765 2 C px 81 4.850222 3 C px
166 4.273409 7 Cl s 22 -4.247931 1 Cl s
130 4.014288 6 C px 82 3.190683 3 C py
131 2.644359 6 C py 184 -2.642806 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080207D-01
MO Center= 8.8D-03, -1.0D-02, -6.3D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.769643 3 C s 51 -8.635622 2 C s
129 -8.563108 6 C s 47 -5.493944 2 C s
125 -5.502810 6 C s 130 2.113381 6 C px
82 -2.029053 3 C py 76 -1.863977 3 C s
195 1.846634 9 H s 205 1.852248 10 H s
Vector 79 Occ=0.000000D+00 E= 3.157554D-01
MO Center= -1.0D-01, 1.4D-01, 8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.473985 2 C s 129 -2.479137 6 C s
52 2.404174 2 C px 205 -1.869206 10 H s
195 1.852423 9 H s 185 -1.787905 8 H s
215 1.789007 11 H s 131 1.506163 6 C py
130 1.392672 6 C px 132 1.380224 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.277204D-01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.974583 2 C s 129 -5.936751 6 C s
82 3.055777 3 C py 81 2.405223 3 C px
109 2.305656 5 H s 99 -2.289439 4 H s
131 -2.079799 6 C py 195 -2.048598 9 H s
83 -1.992935 3 C pz 205 1.993605 10 H s
Vector 81 Occ=0.000000D+00 E= 3.282084D-01
MO Center= 5.8D-03, -1.2D-02, -9.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.770332 1 Cl s 166 8.752148 7 Cl s
80 -5.788511 3 C s 51 -4.627634 2 C s
129 -4.504919 6 C s 131 4.492446 6 C py
52 -4.184706 2 C px 125 -3.120155 6 C s
47 -3.102255 2 C s 205 -2.824507 10 H s
Vector 82 Occ=0.000000D+00 E= 3.404151D-01
MO Center= -2.0D-01, 3.0D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.517567 3 C s 129 -13.455674 6 C s
51 -13.340963 2 C s 166 5.090927 7 Cl s
22 4.778252 1 Cl s 130 2.683994 6 C px
53 -2.039328 2 C py 52 -2.003628 2 C px
109 -1.702874 5 H s 167 -1.696877 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.422984D-01
MO Center= -1.7D-01, 2.0D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.516223 6 C s 47 -6.461160 2 C s
22 5.900221 1 Cl s 166 -5.621819 7 Cl s
82 3.911460 3 C py 81 3.480075 3 C px
131 -3.378538 6 C py 54 2.844578 2 C pz
99 -2.722633 4 H s 109 2.634213 5 H s
Vector 84 Occ=0.000000D+00 E= 3.857589D-01
MO Center= -4.1D-01, 5.4D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.962931 3 C s 129 -7.369989 6 C s
51 -7.306022 2 C s 76 4.284258 3 C s
22 -3.918393 1 Cl s 166 -3.913101 7 Cl s
205 2.799688 10 H s 195 2.774132 9 H s
82 -2.634851 3 C py 54 -2.522123 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902723D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.227223 2 C s 125 -7.257964 6 C s
51 4.343400 2 C s 129 -4.216816 6 C s
194 -3.995833 9 H s 204 4.015098 10 H s
6 -2.680781 1 Cl s 150 2.665808 7 Cl s
132 -2.462898 6 C pz 52 -2.294982 2 C px
Vector 86 Occ=0.000000D+00 E= 3.946947D-01
MO Center= 2.4D-02, -2.4D-02, -1.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.126094 3 C s 129 -9.421377 6 C s
51 -9.346939 2 C s 125 -6.848137 6 C s
47 -6.803505 2 C s 76 4.597526 3 C s
130 3.395917 6 C px 166 3.049673 7 Cl s
22 3.014020 1 Cl s 53 -2.972644 2 C py
Vector 87 Occ=0.000000D+00 E= 4.007278D-01
MO Center= -7.6D-02, 8.7D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.193206 1 Cl s 166 -5.178122 7 Cl s
47 -4.401317 2 C s 125 4.364684 6 C s
131 -3.890583 6 C py 6 -3.066406 1 Cl s
150 3.043469 7 Cl s 52 -2.799358 2 C px
54 2.740237 2 C pz 194 -2.253782 9 H s
Vector 88 Occ=0.000000D+00 E= 4.073537D-01
MO Center= -8.6D-01, 1.2D+00, 7.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.355133 3 C s 47 -3.230460 2 C s
125 -3.223814 6 C s 76 -3.129488 3 C s
78 -2.639943 3 C py 99 -2.631062 4 H s
109 -2.623920 5 H s 77 1.927456 3 C px
79 -1.695736 3 C pz 214 1.663107 11 H s
Vector 89 Occ=0.000000D+00 E= 4.275300D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.598103 6 C s 51 6.531091 2 C s
52 5.076419 2 C px 131 5.053968 6 C py
82 -4.190805 3 C py 98 3.939506 4 H s
108 -3.953634 5 H s 83 3.170390 3 C pz
79 3.018917 3 C pz 81 -2.939061 3 C px
Vector 90 Occ=0.000000D+00 E= 4.289607D-01
MO Center= -3.0D-01, 4.0D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.278679 1 Cl s 166 8.310239 7 Cl s
47 6.790001 2 C s 125 6.765983 6 C s
80 -5.890791 3 C s 6 -4.377602 1 Cl s
150 -4.360334 7 Cl s 54 2.879789 2 C pz
82 2.851910 3 C py 194 -2.715892 9 H s
Vector 91 Occ=0.000000D+00 E= 4.330870D-01
MO Center= 8.0D-02, -1.1D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.209176 3 C s 51 16.018534 2 C s
129 16.033042 6 C s 47 6.090031 2 C s
125 6.074608 6 C s 76 -5.434877 3 C s
6 -5.003689 1 Cl s 150 -5.016440 7 Cl s
184 -3.366318 8 H s 214 -3.360274 11 H s
Vector 92 Occ=0.000000D+00 E= 4.669042D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.642375 2 C s 125 -6.674703 6 C s
6 5.233042 1 Cl s 150 -5.232407 7 Cl s
77 5.103727 3 C px 130 -4.593570 6 C px
22 -4.408121 1 Cl s 83 -4.410363 3 C pz
166 4.405210 7 Cl s 51 -4.168012 2 C s
Vector 93 Occ=0.000000D+00 E= 4.777112D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.500695 3 C s 76 19.620154 3 C s
51 -15.694210 2 C s 129 -14.938758 6 C s
47 -8.137054 2 C s 125 -7.884179 6 C s
108 -6.739546 5 H s 98 -6.682870 4 H s
72 -4.143224 3 C s 82 -4.054659 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832896D-01
MO Center= -1.6D-01, 2.2D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.656973 6 C s 51 35.351742 2 C s
22 -10.112749 1 Cl s 166 10.008886 7 Cl s
125 -9.597927 6 C s 47 9.426819 2 C s
52 8.145036 2 C px 184 -6.635686 8 H s
214 6.613266 11 H s 82 5.683468 3 C py
Vector 95 Occ=0.000000D+00 E= 5.124346D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.052600 6 C s 51 -11.893471 2 C s
22 11.472686 1 Cl s 166 11.529300 7 Cl s
80 -8.606354 3 C s 54 3.817537 2 C pz
131 3.728897 6 C py 184 3.507719 8 H s
214 3.522503 11 H s 6 -2.974564 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240870D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.193745 2 C s 129 -20.048000 6 C s
47 -10.423688 2 C s 125 10.434940 6 C s
22 -5.636201 1 Cl s 166 5.612338 7 Cl s
81 5.064840 3 C px 77 -4.189306 3 C px
130 3.773187 6 C px 53 3.257300 2 C py
Vector 97 Occ=0.000000D+00 E= 5.473969D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.038124 3 C s 125 -2.725556 6 C s
126 2.735740 6 C px 47 -2.710299 2 C s
6 -2.186646 1 Cl s 150 -2.191374 7 Cl s
129 2.150881 6 C s 51 2.056061 2 C s
72 -1.983676 3 C s 50 -1.962886 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.549517D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.214962 6 C s 51 17.005902 2 C s
22 -7.814703 1 Cl s 166 7.804752 7 Cl s
81 3.068700 3 C px 79 -2.562569 3 C pz
6 2.411246 1 Cl s 83 2.415053 3 C pz
150 -2.420202 7 Cl s 53 2.288379 2 C py
Vector 99 Occ=0.000000D+00 E= 5.679522D-01
MO Center= -1.2D-01, 1.9D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.365272 3 C s 51 -18.173113 2 C s
129 -18.072753 6 C s 76 -10.732340 3 C s
82 -3.609622 3 C py 130 3.509882 6 C px
125 3.226474 6 C s 47 3.170872 2 C s
81 2.627316 3 C px 72 2.449987 3 C s
Vector 100 Occ=0.000000D+00 E= 5.919192D-01
MO Center= -5.4D-02, 6.8D-02, 4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.841711 2 C s 129 -4.717773 6 C s
47 -3.433364 2 C s 125 3.418084 6 C s
79 -2.248137 3 C pz 52 1.876275 2 C px
131 1.532084 6 C py 22 -1.405088 1 Cl s
166 1.398544 7 Cl s 43 1.286456 2 C s
Vector 101 Occ=0.000000D+00 E= 6.230981D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.175953 2 C s 129 -5.126426 6 C s
47 -2.425085 2 C s 125 2.354446 6 C s
48 -2.050805 2 C px 150 1.468462 7 Cl s
6 -1.442664 1 Cl s 43 1.414104 2 C s
127 -1.408741 6 C py 121 -1.399026 6 C s
Vector 102 Occ=0.000000D+00 E= 6.393417D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.399172 3 C s 47 -9.468240 2 C s
125 -9.484838 6 C s 51 8.046921 2 C s
129 8.058902 6 C s 80 -7.424780 3 C s
6 3.887523 1 Cl s 150 3.883804 7 Cl s
72 -3.588618 3 C s 22 -3.349367 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.802546D-01
MO Center= 5.0D-02, -7.1D-02, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.668767 2 C s 129 -11.652514 6 C s
47 -10.305184 2 C s 125 10.301673 6 C s
6 6.614295 1 Cl s 150 -6.588686 7 Cl s
22 -4.307740 1 Cl s 166 4.302657 7 Cl s
43 2.628464 2 C s 121 -2.625822 6 C s
Vector 104 Occ=0.000000D+00 E= 6.993480D-01
MO Center= 3.7D-02, -4.7D-02, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.094657 3 C s 6 -6.749552 1 Cl s
150 -6.774440 7 Cl s 72 -4.772051 3 C s
129 -4.526919 6 C s 51 -4.494088 2 C s
47 -3.900107 2 C s 125 -3.871712 6 C s
22 3.668317 1 Cl s 166 3.682722 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.856054D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.588134 2 C s 125 -5.611605 6 C s
6 -4.676942 1 Cl s 150 4.677531 7 Cl s
83 -3.111382 3 C pz 126 2.202049 6 C px
82 2.188357 3 C py 48 2.113498 2 C px
49 2.093113 2 C py 127 1.975016 6 C py
Vector 106 Occ=0.000000D+00 E= 8.083292D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.310690 3 C s 47 -6.129906 2 C s
125 -6.055337 6 C s 78 -2.496387 3 C py
126 2.162481 6 C px 77 1.822836 3 C px
52 1.626622 2 C px 79 -1.611738 3 C pz
6 1.596364 1 Cl s 80 -1.556800 3 C s
Vector 107 Occ=0.000000D+00 E= 8.368211D-01
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.855251 6 C s 51 5.824034 2 C s
125 -5.702814 6 C s 47 5.672267 2 C s
6 -3.444942 1 Cl s 150 3.431594 7 Cl s
52 2.704089 2 C px 184 -1.873177 8 H s
214 1.877344 11 H s 131 1.716405 6 C py
Vector 108 Occ=0.000000D+00 E= 8.429775D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.275242 3 C s 125 -5.474400 6 C s
47 -5.410418 2 C s 150 2.694834 7 Cl s
6 2.647696 1 Cl s 51 2.354350 2 C s
72 -2.357976 3 C s 78 -2.313759 3 C py
129 2.270720 6 C s 48 -2.245408 2 C px
Vector 109 Occ=0.000000D+00 E= 8.678384D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.791031 2 C px 127 3.593135 6 C py
47 3.149875 2 C s 125 -3.149548 6 C s
51 3.001754 2 C s 129 -2.997197 6 C s
77 -2.278748 3 C px 193 2.254017 9 H s
203 -2.256143 10 H s 78 -2.158797 3 C py
Vector 110 Occ=0.000000D+00 E= 8.892774D-01
MO Center= -4.1D-01, 5.7D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.405649 3 C s 125 -3.554718 6 C s
47 -3.532198 2 C s 76 3.292712 3 C s
51 -2.641061 2 C s 129 -2.618635 6 C s
128 1.973071 6 C pz 49 1.939325 2 C py
72 -1.620221 3 C s 22 -1.398693 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.484572D-01
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.872935 6 C s 47 -3.849509 2 C s
6 3.775911 1 Cl s 150 3.787508 7 Cl s
128 -2.395344 6 C pz 50 2.033656 2 C pz
121 1.414027 6 C s 43 1.404254 2 C s
61 1.365053 2 C dxx 78 1.352305 3 C py
Vector 112 Occ=0.000000D+00 E= 9.661166D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.766309 2 C s 125 -3.728254 6 C s
127 3.727345 6 C py 48 3.092279 2 C px
51 3.062259 2 C s 129 -3.069311 6 C s
6 -2.806509 1 Cl s 150 2.780831 7 Cl s
77 -2.210508 3 C px 50 -2.100973 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.875338D-01
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.740359 6 C s 51 3.719586 2 C s
128 2.730019 6 C pz 77 2.296320 3 C px
78 2.300436 3 C py 22 -2.193489 1 Cl s
166 2.189442 7 Cl s 50 1.971244 2 C pz
183 -1.787761 8 H s 213 1.788717 11 H s
Vector 114 Occ=0.000000D+00 E= 9.967029D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.312106 2 C s 129 -7.338662 6 C s
79 -5.939295 3 C pz 128 3.751313 6 C pz
78 3.379728 3 C py 81 2.601437 3 C px
49 -2.513360 2 C py 50 2.461344 2 C pz
98 -2.470367 4 H s 108 2.454743 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004238D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.311854 3 C s 125 4.622754 6 C s
47 4.581847 2 C s 6 -3.510370 1 Cl s
150 -3.521262 7 Cl s 76 -2.110790 3 C s
121 -1.814156 6 C s 43 -1.794062 2 C s
61 -1.779914 2 C dxx 127 -1.604960 6 C py
Vector 116 Occ=0.000000D+00 E= 1.015015D+00
MO Center= -3.2D-01, 4.4D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.230930 2 C s 129 6.240394 6 C s
76 -5.861911 3 C s 80 -5.763898 3 C s
47 5.098437 2 C s 125 5.093956 6 C s
78 2.420782 3 C py 22 -2.201415 1 Cl s
166 -2.206011 7 Cl s 48 2.162226 2 C px
Vector 117 Occ=0.000000D+00 E= 1.076678D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.363809 6 C s 47 6.233449 2 C s
80 -3.928643 3 C s 76 -3.781156 3 C s
126 -3.005527 6 C px 50 2.879121 2 C pz
22 2.196623 1 Cl s 166 2.165764 7 Cl s
72 -1.922429 3 C s 61 -1.806007 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.079962D+00
MO Center= -2.4D-01, 3.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.586490 2 C s 125 -6.478674 6 C s
77 2.626805 3 C px 51 2.397103 2 C s
129 -2.389964 6 C s 126 2.259730 6 C px
65 2.235122 2 C dyz 131 2.067651 6 C py
48 1.967425 2 C px 52 1.953570 2 C px
Vector 119 Occ=0.000000D+00 E= 1.100434D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.615541 2 C s 125 -7.613125 6 C s
43 -3.055074 2 C s 121 3.057064 6 C s
131 2.630099 6 C py 48 2.594417 2 C px
64 -2.519169 2 C dyy 52 2.486870 2 C px
126 2.199402 6 C px 194 2.140284 9 H s
Vector 120 Occ=0.000000D+00 E= 1.114530D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.675783 3 C s 126 3.199601 6 C px
95 2.926367 3 C dzz 49 -2.577116 2 C py
22 -2.482499 1 Cl s 166 -2.493195 7 Cl s
93 2.185042 3 C dyy 90 2.053592 3 C dxx
97 -1.837283 4 H s 107 -1.838777 5 H s
Vector 121 Occ=0.000000D+00 E= 1.120114D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.945872 3 C s 78 -3.139230 3 C py
76 2.689344 3 C s 63 -2.420097 2 C dxz
77 2.282945 3 C px 79 -2.027013 3 C pz
150 -1.986408 7 Cl s 6 -1.974322 1 Cl s
139 -1.977644 6 C dxx 43 -1.810077 2 C s
Vector 122 Occ=0.000000D+00 E= 1.142325D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.930433 2 C s 129 -7.905716 6 C s
6 -3.446557 1 Cl s 150 3.441765 7 Cl s
126 -3.330186 6 C px 50 -2.888183 2 C pz
49 -1.987987 2 C py 130 1.939783 6 C px
83 1.861622 3 C pz 52 1.732354 2 C px
Vector 123 Occ=0.000000D+00 E= 1.197028D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.829659 2 C s 129 -5.736297 6 C s
79 -2.275579 3 C pz 125 -2.161250 6 C s
47 1.962719 2 C s 48 1.574392 2 C px
126 1.475063 6 C px 81 1.450861 3 C px
77 -1.411753 3 C px 203 -1.387787 10 H s
Vector 124 Occ=0.000000D+00 E= 1.204681D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.697319 3 C s 47 5.368087 2 C s
125 5.281019 6 C s 129 -3.900459 6 C s
51 -3.725380 2 C s 61 -3.573079 2 C dxx
43 -3.373977 2 C s 121 -3.326224 6 C s
139 -3.217558 6 C dxx 94 2.912612 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213486D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.975483 6 C s 51 4.946676 2 C s
77 3.617163 3 C px 48 2.320310 2 C px
6 -2.167668 1 Cl s 63 2.165232 2 C dxz
126 2.161995 6 C px 150 2.166061 7 Cl s
139 -1.864794 6 C dxx 47 1.803790 2 C s
Vector 126 Occ=0.000000D+00 E= 1.275583D+00
MO Center= -4.7D-01, 7.0D-01, 4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.857481 3 C s 76 3.289494 3 C s
125 -2.958659 6 C s 47 -2.645961 2 C s
98 -2.587854 4 H s 108 -2.296344 5 H s
126 2.303596 6 C px 166 -2.303763 7 Cl s
22 -2.247404 1 Cl s 49 -1.948941 2 C py
Vector 127 Occ=0.000000D+00 E= 1.276318D+00
MO Center= -6.9D-01, 8.9D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.195824 2 C s 108 3.004005 5 H s
125 -2.910982 6 C s 98 -2.745441 4 H s
82 2.529108 3 C py 81 2.125693 3 C px
79 -2.114764 3 C pz 43 -1.918710 2 C s
62 -1.923062 2 C dxy 121 1.758360 6 C s
Vector 128 Occ=0.000000D+00 E= 1.278719D+00
MO Center= -2.3D-01, 3.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.101178 6 C s 51 5.066806 2 C s
214 -2.948668 11 H s 184 -2.929273 8 H s
183 -2.382646 8 H s 213 -2.394424 11 H s
76 -2.149143 3 C s 166 -2.027598 7 Cl s
22 -1.990569 1 Cl s 48 1.929462 2 C px
Vector 129 Occ=0.000000D+00 E= 1.315171D+00
MO Center= -3.5D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.925669 6 C s 51 13.990995 2 C s
47 -9.556243 2 C s 125 9.569077 6 C s
52 4.072257 2 C px 166 3.658053 7 Cl s
130 3.613211 6 C px 22 -3.518299 1 Cl s
121 -3.525280 6 C s 49 -3.490665 2 C py
Vector 130 Occ=0.000000D+00 E= 1.317490D+00
MO Center= -5.1D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.010019 3 C s 51 -14.326402 2 C s
129 -13.313753 6 C s 72 3.235418 3 C s
43 -2.639639 2 C s 121 -2.406126 6 C s
76 -2.270784 3 C s 93 2.181080 3 C dyy
22 2.142208 1 Cl s 82 -2.080102 3 C py
Vector 131 Occ=0.000000D+00 E= 1.348696D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.367266 6 C s 51 8.317826 2 C s
47 6.824203 2 C s 125 -6.836885 6 C s
22 -3.148546 1 Cl s 166 3.164127 7 Cl s
97 2.893323 4 H s 107 -2.890901 5 H s
79 2.167666 3 C pz 204 2.093032 10 H s
Vector 132 Occ=0.000000D+00 E= 1.376533D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.718690 3 C s 47 -12.533087 2 C s
125 -12.531655 6 C s 80 8.272261 3 C s
72 -8.071887 3 C s 95 -6.243981 3 C dzz
93 -6.120418 3 C dyy 90 -5.759266 3 C dxx
43 3.735559 2 C s 121 3.739318 6 C s
Vector 133 Occ=0.000000D+00 E= 1.409519D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.276079 3 C s 47 3.190546 2 C s
125 3.064773 6 C s 64 -2.643448 2 C dyy
93 -2.334604 3 C dyy 92 2.271384 3 C dxz
141 2.269271 6 C dxz 94 -2.087328 3 C dyz
6 -2.027405 1 Cl s 150 -2.003850 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.411377D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.420187 2 C s 129 -14.474625 6 C s
22 -3.910431 1 Cl s 166 3.923322 7 Cl s
107 3.344587 5 H s 97 -3.323805 4 H s
125 -3.128959 6 C s 47 3.029575 2 C s
214 2.952767 11 H s 184 -2.916784 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458224D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.320977 3 C s 76 8.111025 3 C s
51 6.441219 2 C s 129 6.407746 6 C s
95 -3.091249 3 C dzz 72 -3.060739 3 C s
64 2.824052 2 C dyy 43 2.748478 2 C s
141 -2.727847 6 C dxz 121 2.712389 6 C s
Vector 136 Occ=0.000000D+00 E= 1.474778D+00
MO Center= -9.3D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.563153 2 C s 125 -8.503878 6 C s
61 -4.221767 2 C dxx 43 -3.387504 2 C s
121 3.399483 6 C s 193 3.369205 9 H s
203 -3.380166 10 H s 6 3.152895 1 Cl s
150 -3.167298 7 Cl s 142 3.056312 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.501380D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.395869 3 C s 80 -9.078420 3 C s
72 -6.406476 3 C s 125 -5.930484 6 C s
47 -5.843902 2 C s 93 -4.026693 3 C dyy
95 -3.853073 3 C dzz 78 -3.727045 3 C py
97 3.573157 4 H s 107 3.585054 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623196D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.229072 1 Cl s 150 12.229743 7 Cl s
22 -7.815258 1 Cl s 166 -7.819246 7 Cl s
80 4.535464 3 C s 51 4.274562 2 C s
129 4.281573 6 C s 37 -3.826782 1 Cl dzz
179 -3.786989 7 Cl dyy 181 -3.770615 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.652786D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.799644 1 Cl s 150 -11.801405 7 Cl s
47 -5.503575 2 C s 125 5.512213 6 C s
22 -5.151923 1 Cl s 166 5.155682 7 Cl s
51 4.483638 2 C s 129 -4.473505 6 C s
37 -3.570252 1 Cl dzz 179 3.544112 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113441D+00
MO Center= 2.8D-01, -2.9D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.435647 1 Cl py 125 -1.350140 6 C s
47 1.290946 2 C s 14 -1.271553 1 Cl py
162 -1.215198 7 Cl pz 159 1.082094 7 Cl pz
160 0.979855 7 Cl px 215 -0.948059 11 H s
20 -0.930243 1 Cl py 185 0.882904 8 H s
Vector 141 Occ=0.000000D+00 E= 2.115851D+00
MO Center= 1.2D-01, -2.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.951081 3 C s 17 -1.386639 1 Cl py
162 -1.290582 7 Cl pz 76 1.250427 3 C s
14 1.220672 1 Cl py 159 1.121612 7 Cl pz
16 0.848380 1 Cl px 185 -0.834819 8 H s
20 0.828012 1 Cl py 165 0.823945 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152652D+00
MO Center= 1.9D-01, -2.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.646305 3 C s 166 -2.516945 7 Cl s
22 -2.469181 1 Cl s 76 -1.591729 3 C s
54 -1.209825 2 C pz 160 -1.134732 7 Cl px
157 0.986577 7 Cl px 82 -0.978760 3 C py
16 0.904879 1 Cl px 72 0.876652 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154109D+00
MO Center= 2.3D-01, -2.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.991853 2 C s 129 -2.979081 6 C s
16 -1.459334 1 Cl px 185 -1.415867 8 H s
215 1.404345 11 H s 13 1.259933 1 Cl px
22 -1.188424 1 Cl s 161 -1.123475 7 Cl py
166 1.112508 7 Cl s 19 0.971963 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.182175D+00
MO Center= 1.5D-01, -2.0D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.288508 3 C s 129 -1.945996 6 C s
51 -1.929046 2 C s 22 -1.160821 1 Cl s
166 -1.161237 7 Cl s 16 0.952253 1 Cl px
125 -0.940382 6 C s 47 -0.922250 2 C s
76 -0.911455 3 C s 195 0.810032 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202173D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.207997 2 C s 129 -2.182583 6 C s
83 -1.262356 3 C pz 82 1.192619 3 C py
125 0.958243 6 C s 47 -0.941196 2 C s
99 -0.905227 4 H s 109 0.907379 5 H s
98 -0.863371 4 H s 108 0.866733 5 H s
Vector 146 Occ=0.000000D+00 E= 2.230022D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.745132 2 C s 125 -2.748567 6 C s
6 -1.108903 1 Cl s 150 1.103084 7 Cl s
43 -1.004832 2 C s 121 1.003306 6 C s
27 -0.911166 1 Cl dxy 171 0.872334 7 Cl dxy
61 -0.815118 2 C dxx 172 0.817497 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235495D+00
MO Center= 1.9D-01, -2.6D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.495291 3 C s 125 1.392753 6 C s
18 1.372519 1 Cl pz 47 1.346531 2 C s
161 1.206429 7 Cl py 15 -1.002938 1 Cl pz
80 -0.952560 3 C s 158 -0.891912 7 Cl py
72 0.836080 3 C s 66 -0.698353 2 C dzz
Vector 148 Occ=0.000000D+00 E= 2.246050D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.249672 3 C s 76 8.004786 3 C s
47 -4.170806 2 C s 125 -4.143863 6 C s
51 -3.936231 2 C s 129 -3.944370 6 C s
72 -2.283643 3 C s 93 -1.312249 3 C dyy
126 1.303616 6 C px 95 -1.235094 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.286185D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.809662 2 C s 129 -2.809758 6 C s
22 -1.676187 1 Cl s 166 1.674644 7 Cl s
18 1.340756 1 Cl pz 131 1.332118 6 C py
52 1.081855 2 C px 15 -0.983795 1 Cl pz
174 0.863157 7 Cl dyz 161 -0.844097 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321138D+00
MO Center= 1.1D-01, -1.5D-01, -9.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.504267 2 C s 129 -2.504867 6 C s
125 1.161178 6 C s 47 -1.145180 2 C s
82 1.141894 3 C py 83 -1.147246 3 C pz
99 -0.950490 4 H s 109 0.952685 5 H s
30 0.910992 1 Cl dyz 183 0.859414 8 H s
Vector 151 Occ=0.000000D+00 E= 2.352587D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.171750 6 C s 51 3.123871 2 C s
52 1.985172 2 C px 132 1.459432 6 C pz
131 1.224889 6 C py 185 -1.130402 8 H s
215 1.133344 11 H s 214 1.061148 11 H s
184 -1.054750 8 H s 28 1.007061 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361951D+00
MO Center= 1.3D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.719456 3 C s 80 2.961033 3 C s
51 -2.657790 2 C s 129 -2.635719 6 C s
72 -2.266419 3 C s 47 -2.121948 2 C s
125 -2.115739 6 C s 78 -1.634107 3 C py
95 -1.413110 3 C dzz 93 -1.320966 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408850D+00
MO Center= 4.5D-02, -5.8D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.932770 3 C s 51 -3.561969 2 C s
129 -3.547324 6 C s 76 -1.729284 3 C s
125 1.541018 6 C s 47 1.527948 2 C s
6 -1.258714 1 Cl s 150 -1.258585 7 Cl s
34 -1.015165 1 Cl dxz 28 0.994217 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529489D+00
MO Center= 3.3D-02, -5.9D-02, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.238138 1 Cl s 150 -4.187463 7 Cl s
47 -2.970991 2 C s 51 -2.963559 2 C s
125 2.945047 6 C s 129 2.924273 6 C s
50 1.835391 2 C pz 127 -1.419497 6 C py
185 1.407538 8 H s 215 -1.404308 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542817D+00
MO Center= 1.2D-01, -1.5D-01, -8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.610439 7 Cl s 6 4.562690 1 Cl s
76 -3.495340 3 C s 129 -2.952356 6 C s
51 -2.916310 2 C s 50 1.764817 2 C pz
22 1.464987 1 Cl s 166 1.469094 7 Cl s
127 1.390151 6 C py 35 -1.240941 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.591591D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.410550 2 C s 125 -4.425121 6 C s
6 -2.736272 1 Cl s 150 2.739007 7 Cl s
213 2.399013 11 H s 183 -2.384756 8 H s
78 1.434330 3 C py 79 -1.340740 3 C pz
193 -1.269783 9 H s 203 1.226524 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603608D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.639788 3 C s 203 3.081765 10 H s
193 3.065214 9 H s 80 -1.954393 3 C s
48 1.408637 2 C px 72 -1.195804 3 C s
199 1.117382 9 H px 52 -1.091607 2 C px
127 -1.055478 6 C py 125 -1.040472 6 C s
Vector 158 Occ=0.000000D+00 E= 2.659228D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.469716 3 C s 51 -5.835058 2 C s
129 -5.824975 6 C s 76 -4.860195 3 C s
47 3.064347 2 C s 97 3.067104 4 H s
107 3.068953 5 H s 125 3.065516 6 C s
183 -2.589181 8 H s 213 -2.585226 11 H s
Vector 159 Occ=0.000000D+00 E= 2.713441D+00
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.606257 2 C s 129 -6.601823 6 C s
125 -2.735728 6 C s 47 2.707789 2 C s
193 2.710844 9 H s 203 -2.695965 10 H s
48 2.338646 2 C px 97 -2.303876 4 H s
107 2.311651 5 H s 22 -2.007734 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770219D+00
MO Center= -4.6D-01, 6.4D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.352310 6 C s 51 2.227952 2 C s
47 -2.002115 2 C s 125 -1.905430 6 C s
183 1.894648 8 H s 213 1.848044 11 H s
80 1.561177 3 C s 97 1.453376 4 H s
107 1.447919 5 H s 203 1.323681 10 H s
Vector 161 Occ=0.000000D+00 E= 2.773204D+00
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.882903 2 C s 129 -2.823827 6 C s
125 -2.281565 6 C s 47 2.220149 2 C s
6 -1.974093 1 Cl s 150 1.974394 7 Cl s
48 1.336066 2 C px 79 -1.339244 3 C pz
213 1.214427 11 H s 183 -1.169265 8 H s
Vector 162 Occ=0.000000D+00 E= 2.794889D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.316029 2 C s 129 -3.298166 6 C s
193 3.161873 9 H s 203 -3.160702 10 H s
48 3.006967 2 C px 97 2.621202 4 H s
107 -2.602662 5 H s 127 2.505136 6 C py
47 2.448445 2 C s 125 -2.456214 6 C s
Vector 163 Occ=0.000000D+00 E= 2.901501D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.256427 3 C s 193 -2.067140 9 H s
203 -2.069612 10 H s 47 1.988778 2 C s
125 1.987790 6 C s 51 -1.520576 2 C s
129 -1.524212 6 C s 213 -0.717559 11 H s
183 -0.711278 8 H s 98 -0.664918 4 H s
Vector 164 Occ=0.000000D+00 E= 3.062881D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.230465 8 H s 213 2.229274 11 H s
76 -1.780042 3 C s 128 1.216610 6 C pz
51 1.086546 2 C s 129 1.081322 6 C s
141 1.066210 6 C dxz 49 0.943525 2 C py
62 0.879318 2 C dxy 64 -0.830761 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066875D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.090969 4 H s 107 -2.095553 5 H s
193 -2.068957 9 H s 203 2.074509 10 H s
79 1.983010 3 C pz 48 -1.479900 2 C px
128 -1.428810 6 C pz 125 1.414366 6 C s
47 -1.400214 2 C s 78 -1.298753 3 C py
Vector 166 Occ=0.000000D+00 E= 3.132135D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.043436 3 C s 125 -3.594584 6 C s
47 -3.568825 2 C s 80 3.406174 3 C s
51 -2.109627 2 C s 129 -2.082902 6 C s
78 -1.536762 3 C py 107 1.497583 5 H s
97 1.483875 4 H s 126 1.344355 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147756D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.593296 2 C pz 47 1.403576 2 C s
125 -1.352904 6 C s 77 1.298389 3 C px
126 1.196849 6 C px 82 -1.084146 3 C py
81 -1.008063 3 C px 128 0.955460 6 C pz
78 0.936809 3 C py 131 0.901674 6 C py
Vector 168 Occ=0.000000D+00 E= 3.174336D+00
MO Center= -3.0D-01, 4.0D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.857611 6 C py 18 -1.415458 1 Cl pz
77 -1.413983 3 C px 50 -1.341736 2 C pz
79 -1.319884 3 C pz 97 -1.283035 4 H s
6 -1.274218 1 Cl s 49 -1.279214 2 C py
107 1.273827 5 H s 48 1.262117 2 C px
Vector 169 Occ=0.000000D+00 E= 3.194322D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.803594 3 C s 51 -2.063187 2 C s
129 -2.065605 6 C s 50 -1.729903 2 C pz
46 -1.546282 2 C pz 80 1.537100 3 C s
18 -1.419438 1 Cl pz 124 1.237840 6 C pz
43 -1.208019 2 C s 121 -1.213870 6 C s
Vector 170 Occ=0.000000D+00 E= 3.253999D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.104078 2 C s 125 -4.106488 6 C s
43 -2.541227 2 C s 121 2.540394 6 C s
193 2.543955 9 H s 203 -2.547179 10 H s
61 -2.128104 2 C dxx 183 2.035749 8 H s
213 -2.031228 11 H s 126 1.900288 6 C px
Vector 171 Occ=0.000000D+00 E= 3.276116D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.938291 3 C s 125 -2.337938 6 C s
47 -2.323427 2 C s 129 2.127845 6 C s
51 2.099667 2 C s 80 -1.970307 3 C s
78 -1.458844 3 C py 193 1.329924 9 H s
203 1.325024 10 H s 72 -1.216326 3 C s
Vector 172 Occ=0.000000D+00 E= 3.307505D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.744179 3 C s 51 -3.050687 2 C s
129 -2.950659 6 C s 126 -1.349439 6 C px
62 1.079319 2 C dxy 72 -1.080069 3 C s
94 -1.031487 3 C dyz 48 0.970860 2 C px
76 -0.966372 3 C s 90 -0.876122 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310067D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.297319 6 C s 51 2.134413 2 C s
47 -1.783635 2 C s 125 1.780595 6 C s
65 -0.979234 2 C dyz 43 0.973659 2 C s
121 -0.959803 6 C s 137 -0.932832 6 C dyz
140 -0.870163 6 C dxy 144 -0.839384 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348504D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.937934 2 C s 129 -3.922595 6 C s
79 -2.216925 3 C pz 49 -1.617566 2 C py
62 -1.571824 2 C dxy 183 -1.422954 8 H s
213 1.421799 11 H s 78 1.249156 3 C py
193 -1.246474 9 H s 203 1.247582 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391631D+00
MO Center= -6.3D-01, 8.6D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.915242 2 C s 129 -3.906465 6 C s
77 -3.561405 3 C px 125 2.906557 6 C s
47 -2.866142 2 C s 81 1.991197 3 C px
79 -1.776358 3 C pz 49 -1.574220 2 C py
193 1.562425 9 H s 203 -1.529864 10 H s
Vector 176 Occ=0.000000D+00 E= 3.395119D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.046285 6 C s 51 3.018998 2 C s
213 2.518133 11 H s 183 -2.501938 8 H s
107 1.866902 5 H s 48 1.851513 2 C px
97 -1.854442 4 H s 128 1.822376 6 C pz
124 1.718453 6 C pz 78 1.708041 3 C py
Vector 177 Occ=0.000000D+00 E= 3.397949D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.236995 8 H s 213 2.221687 11 H s
80 2.141166 3 C s 72 -1.679350 3 C s
97 1.589898 4 H s 107 1.587794 5 H s
49 1.566460 2 C py 128 1.563443 6 C pz
129 -1.544821 6 C s 51 -1.478377 2 C s
Vector 178 Occ=0.000000D+00 E= 3.412751D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.257695 3 C s 47 -1.799366 2 C s
125 -1.742438 6 C s 80 1.725951 3 C s
126 1.615032 6 C px 92 1.581327 3 C dxz
94 1.514510 3 C dyz 65 -1.199728 2 C dyz
50 -1.175867 2 C pz 143 -1.092384 6 C dyz
Vector 179 Occ=0.000000D+00 E= 3.488164D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.616401 3 C s 72 2.511501 3 C s
97 -2.513186 4 H s 107 -2.493383 5 H s
47 -2.094539 2 C s 125 -2.097587 6 C s
92 -1.901346 3 C dxz 126 1.892467 6 C px
93 1.793965 3 C dyy 193 -1.691677 9 H s
Vector 180 Occ=0.000000D+00 E= 3.501191D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.812660 3 C dxy 85 -1.436727 3 C dxy
80 1.241043 3 C s 63 1.165458 2 C dxz
140 1.116140 6 C dxy 94 -0.948009 3 C dyz
88 0.822894 3 C dyz 92 0.789961 3 C dxz
47 -0.785878 2 C s 125 -0.787323 6 C s
Vector 181 Occ=0.000000D+00 E= 3.557873D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.597952 4 H s 107 -3.600596 5 H s
51 3.329493 2 C s 129 -3.333989 6 C s
75 2.430862 3 C pz 47 -2.304634 2 C s
125 2.311290 6 C s 92 -2.117015 3 C dxz
93 -1.896542 3 C dyy 79 1.849000 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578391D+00
MO Center= -2.6D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.895272 2 C s 129 -2.850094 6 C s
47 -2.095560 2 C s 125 1.951110 6 C s
63 -1.626833 2 C dxz 203 -1.528216 10 H s
143 1.485007 6 C dyz 141 1.370225 6 C dxz
140 1.286520 6 C dxy 193 1.212362 9 H s
Vector 183 Occ=0.000000D+00 E= 3.584169D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.765702 9 H s 203 2.617640 10 H s
95 -2.396053 3 C dzz 76 2.107178 3 C s
61 -2.067699 2 C dxx 94 2.014591 3 C dyz
72 -1.900501 3 C s 213 -1.808853 11 H s
183 -1.698880 8 H s 141 -1.624048 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.676744D+00
MO Center= -5.2D-01, 7.2D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.517883 3 C s 51 -4.753956 2 C s
129 -4.738231 6 C s 98 -1.145750 4 H s
108 -1.143549 5 H s 122 -1.096458 6 C px
130 1.008053 6 C px 91 -0.971346 3 C dxy
74 0.904089 3 C py 203 0.892601 10 H s
Vector 185 Occ=0.000000D+00 E= 3.717302D+00
MO Center= -1.1D-01, 1.5D-01, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.180988 6 C s 51 2.165889 2 C s
48 1.276718 2 C px 52 1.247166 2 C px
125 -1.188156 6 C s 47 1.179292 2 C s
128 1.124618 6 C pz 6 -1.001183 1 Cl s
150 1.000782 7 Cl s 79 -0.971896 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.771202D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.136229 3 C s 129 -1.877950 6 C s
51 -1.864969 2 C s 76 1.668988 3 C s
125 -0.937442 6 C s 47 -0.921463 2 C s
57 -0.585846 2 C dxz 48 -0.577219 2 C px
22 0.572444 1 Cl s 166 0.574271 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.780415D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.917890 2 C s 125 -0.901992 6 C s
141 -0.699597 6 C dxz 62 0.654015 2 C dxy
129 0.600762 6 C s 51 -0.582752 2 C s
79 -0.537066 3 C pz 140 -0.523980 6 C dxy
183 0.494829 8 H s 213 -0.496507 11 H s
Vector 188 Occ=0.000000D+00 E= 3.826045D+00
MO Center= -6.1D-01, 8.5D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.587727 3 C s 51 -2.721350 2 C s
129 -2.718821 6 C s 76 -1.735938 3 C s
78 1.172706 3 C py 97 -1.166817 4 H s
107 -1.165687 5 H s 72 1.089922 3 C s
108 -0.964936 5 H s 98 -0.956661 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844684D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.377447 3 C pz 193 -1.213551 9 H s
203 1.212976 10 H s 79 1.080540 3 C pz
98 1.081576 4 H s 108 -1.069162 5 H s
78 -1.042621 3 C py 61 0.972650 2 C dxx
43 0.904767 2 C s 121 -0.905370 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879181D+00
MO Center= -6.9D-01, 9.6D-01, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.244722 3 C s 51 -1.966569 2 C s
129 -1.975037 6 C s 82 -0.681683 3 C py
97 -0.642556 4 H s 107 -0.638744 5 H s
128 0.605436 6 C pz 6 -0.601134 1 Cl s
150 -0.602084 7 Cl s 100 -0.579503 4 H px
Vector 191 Occ=0.000000D+00 E= 3.917781D+00
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.980764 2 C s 129 -2.972425 6 C s
79 -1.583903 3 C pz 49 -1.124433 2 C py
6 1.002625 1 Cl s 150 -1.000100 7 Cl s
47 -0.923468 2 C s 125 0.905435 6 C s
126 -0.837934 6 C px 81 0.833757 3 C px
Vector 192 Occ=0.000000D+00 E= 3.944292D+00
MO Center= -3.6D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.465275 2 C s 129 -2.429268 6 C s
50 -1.169174 2 C pz 127 0.948880 6 C py
81 0.850067 3 C px 82 0.831650 3 C py
77 -0.750234 3 C px 191 0.662474 8 H pz
98 -0.645664 4 H s 130 0.646281 6 C px
Vector 193 Occ=0.000000D+00 E= 3.948452D+00
MO Center= -2.6D-01, 4.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.315360 3 C s 50 -1.410682 2 C pz
72 -1.245539 3 C s 80 1.182210 3 C s
47 -1.032258 2 C s 125 -1.027322 6 C s
127 -1.018313 6 C py 150 -0.963418 7 Cl s
6 -0.951695 1 Cl s 93 -0.907953 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.028461D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.499540 2 C s 129 -3.504778 6 C s
193 -1.221739 9 H s 203 1.223340 10 H s
22 -1.215019 1 Cl s 166 1.218600 7 Cl s
77 -1.187868 3 C px 122 -1.053409 6 C px
81 0.765522 3 C px 209 -0.750922 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048012D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.463331 3 C s 47 -2.923366 2 C s
125 -2.903314 6 C s 80 2.542782 3 C s
78 -1.355194 3 C py 72 -1.253860 3 C s
48 -1.196473 2 C px 126 1.143025 6 C px
51 -1.097172 2 C s 129 -1.056447 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086286D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.413980 2 C s 129 -4.415095 6 C s
22 -2.087664 1 Cl s 166 2.088481 7 Cl s
47 1.659510 2 C s 125 -1.665638 6 C s
6 1.170258 1 Cl s 150 -1.172133 7 Cl s
73 -1.092896 3 C px 184 -1.034358 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133288D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.910136 3 C s 76 2.750294 3 C s
72 -1.437444 3 C s 78 -1.378879 3 C py
95 -1.166500 3 C dzz 77 1.006899 3 C px
61 -0.916619 2 C dxx 79 -0.894737 3 C pz
126 -0.878844 6 C px 203 0.823644 10 H s
Vector 198 Occ=0.000000D+00 E= 4.314927D+00
MO Center= -1.7D-01, 2.4D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.787186 1 Cl s 150 5.807336 7 Cl s
51 4.128813 2 C s 129 4.132558 6 C s
22 -4.006147 1 Cl s 166 -4.013023 7 Cl s
5 2.780327 1 Cl s 149 2.790299 7 Cl s
37 -2.229820 1 Cl dzz 179 -2.183378 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391820D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.692007 1 Cl s 150 -8.571244 7 Cl s
5 4.718247 1 Cl s 149 -4.653620 7 Cl s
32 -3.254373 1 Cl dxx 35 -3.236743 1 Cl dyy
176 3.202992 7 Cl dxx 37 -3.156874 1 Cl dzz
179 3.147655 7 Cl dyy 181 3.163152 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.402986D+00
MO Center= 3.7D-03, 1.3D-02, 3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.779589 7 Cl s 6 6.638885 1 Cl s
149 3.573582 7 Cl s 5 3.497644 1 Cl s
176 -2.533501 7 Cl dxx 32 -2.500383 1 Cl dxx
35 -2.495493 1 Cl dyy 181 -2.491755 7 Cl dzz
179 -2.464282 7 Cl dyy 37 -2.338978 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.638304D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.546515 6 C s 51 5.516709 2 C s
22 -1.970428 1 Cl s 166 1.974101 7 Cl s
73 1.413122 3 C px 122 1.145782 6 C px
184 -0.999358 8 H s 214 1.003561 11 H s
45 0.985042 2 C py 77 0.984519 3 C px
Vector 202 Occ=0.000000D+00 E= 4.730619D+00
MO Center= -4.8D-01, 6.6D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.651209 3 C s 51 -3.654544 2 C s
129 -3.623612 6 C s 76 -1.879774 3 C s
72 1.466357 3 C s 47 1.398441 2 C s
125 1.401282 6 C s 90 1.173450 3 C dxx
93 1.001560 3 C dyy 95 0.938703 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.858469D+00
MO Center= -3.5D-01, 2.1D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.153552 6 C s 51 2.017390 2 C s
52 1.472520 2 C px 131 0.994112 6 C py
184 -0.945831 8 H s 214 0.881477 11 H s
183 0.861368 8 H s 132 0.842332 6 C pz
213 -0.816262 11 H s 44 -0.732265 2 C px
Vector 204 Occ=0.000000D+00 E= 4.860899D+00
MO Center= -2.2D-01, 5.8D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.752448 3 C s 51 -1.392950 2 C s
76 -1.237057 3 C s 129 -1.154821 6 C s
72 1.129694 3 C s 44 -1.048871 2 C px
203 -0.959352 10 H s 193 -0.933230 9 H s
95 0.904019 3 C dzz 93 0.865282 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923550D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.347939 2 C s 129 -2.357246 6 C s
82 1.235981 3 C py 75 1.224742 3 C pz
97 1.115573 4 H s 107 -1.116049 5 H s
83 -1.076759 3 C pz 98 -1.043318 4 H s
108 1.042161 5 H s 74 -0.893625 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590133D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.403642 2 C s 125 -6.393115 6 C s
43 4.213561 2 C s 121 -4.195960 6 C s
55 -2.264017 2 C dxx 58 -2.271079 2 C dyy
60 -2.275331 2 C dzz 136 2.266988 6 C dyy
138 2.266902 6 C dzz 133 2.252745 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599193D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.191096 6 C s 47 4.156060 2 C s
121 4.076580 6 C s 43 4.053554 2 C s
76 3.540846 3 C s 72 3.288280 3 C s
133 -2.024673 6 C dxx 55 -1.990527 2 C dxx
58 -1.999468 2 C dyy 60 -1.990618 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.676093D+00
MO Center= -5.9D-01, 8.0D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.739972 3 C s 72 5.044706 3 C s
47 -4.150992 2 C s 125 -4.131940 6 C s
87 -2.785231 3 C dyy 89 -2.790781 3 C dzz
84 -2.754751 3 C dxx 95 -2.648953 3 C dzz
93 -2.588509 3 C dyy 90 -2.511388 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415799D+01
MO Center= 2.4D-01, -3.2D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.807204 7 Cl s 6 3.777717 1 Cl s
149 3.417323 7 Cl s 5 3.390740 1 Cl s
147 -2.231388 7 Cl s 3 -2.214256 1 Cl s
170 -1.863850 7 Cl dxx 173 -1.863767 7 Cl dyy
175 -1.864278 7 Cl dzz 26 -1.847592 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416883D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.799893 1 Cl s 150 -3.770973 7 Cl s
5 3.468656 1 Cl s 149 -3.442356 7 Cl s
3 -2.231488 1 Cl s 147 2.214358 7 Cl s
26 -1.870618 1 Cl dxx 29 -1.872705 1 Cl dyy
31 -1.876407 1 Cl dzz 170 1.857824 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582020D+01
MO Center= 2.4D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.108713 1 Cl py 8 2.092005 1 Cl py
156 2.076812 7 Cl pz 153 2.060480 7 Cl pz
14 -1.503548 1 Cl py 159 -1.482146 7 Cl pz
10 -1.209739 1 Cl px 7 -1.200245 1 Cl px
154 -0.974876 7 Cl px 151 -0.967048 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585108D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.346861 1 Cl py 8 2.328790 1 Cl py
156 -1.868601 7 Cl pz 153 -1.854316 7 Cl pz
14 -1.675548 1 Cl py 154 1.440458 7 Cl px
151 1.429276 7 Cl px 159 1.334834 7 Cl pz
157 -1.027746 7 Cl px 17 0.918871 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597698D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.340684 1 Cl px 7 2.325410 1 Cl px
13 -1.688384 1 Cl px 154 1.688952 7 Cl px
151 1.677755 7 Cl px 155 1.602654 7 Cl py
152 1.592313 7 Cl py 157 -1.216858 7 Cl px
158 -1.157250 7 Cl py 51 -1.116639 2 C s
Vector 214 Occ=0.000000D+00 E= 2.600896D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.209367 3 C s 10 2.088677 1 Cl px
7 2.075560 1 Cl px 154 -2.058104 7 Cl px
151 -2.045009 7 Cl px 13 -1.509005 1 Cl px
157 1.485092 7 Cl px 155 -1.268293 7 Cl py
152 -1.260422 7 Cl py 11 1.224637 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695571D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487759 1 Cl pz 12 2.481040 1 Cl pz
152 1.966440 7 Cl py 155 1.961030 7 Cl py
15 -1.945186 1 Cl pz 158 -1.538996 7 Cl py
18 1.462705 1 Cl pz 153 -1.268707 7 Cl pz
156 -1.265177 7 Cl pz 76 -1.226925 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725816D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537546 1 Cl pz 12 2.524885 1 Cl pz
47 -2.210676 2 C s 125 2.210665 6 C s
15 -2.010669 1 Cl pz 152 -1.822773 7 Cl py
155 -1.813378 7 Cl py 18 1.548943 1 Cl pz
158 1.448194 7 Cl py 153 1.424620 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476971D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.943122 3 C s 47 3.939079 2 C s
125 3.949556 6 C s 72 3.788136 3 C s
43 3.312955 2 C s 121 3.317512 6 C s
68 -2.887275 3 C s 39 -2.440370 2 C s
117 -2.444643 6 C s 80 -2.110660 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495081D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.545105 2 C s 125 -7.545322 6 C s
43 3.527200 2 C s 121 -3.524042 6 C s
39 -3.191374 2 C s 117 3.189916 6 C s
61 -2.456791 2 C dxx 142 2.403937 6 C dyy
66 -2.272182 2 C dzz 144 2.244180 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.548976D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.690890 3 C s 47 -5.907427 2 C s
125 -5.899366 6 C s 72 3.570375 3 C s
68 -3.504678 3 C s 95 -2.711858 3 C dzz
93 -2.635837 3 C dyy 80 2.612603 3 C s
90 -2.563633 3 C dxx 87 -2.148143 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211385D+02
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.406323 7 Cl s 2 1.392366 1 Cl s
147 -1.254810 7 Cl s 3 -1.242353 1 Cl s
145 -1.105217 7 Cl s 1 -1.094248 1 Cl s
150 0.857777 7 Cl s 6 0.849240 1 Cl s
149 0.765402 7 Cl s 5 0.757703 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211474D+02
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.406393 1 Cl s 146 -1.392436 7 Cl s
3 -1.255154 1 Cl s 147 1.242701 7 Cl s
1 -1.105231 1 Cl s 145 1.094263 7 Cl s
6 0.854102 1 Cl s 150 -0.845652 7 Cl s
5 0.776773 1 Cl s 149 -0.769162 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019709D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019708D+02
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050101D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565063 6 C s 117 0.455270 6 C s
125 0.058121 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050091D+01
MO Center= -1.3D+00, -1.6D-01, -2.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565063 2 C s 39 0.455269 2 C s
47 0.057984 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044528D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455103 3 C s
76 0.064815 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778116D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609972 7 Cl s 147 0.503228 7 Cl s
146 -0.328074 7 Cl s 145 -0.121794 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778021D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609972 1 Cl s 3 0.503228 1 Cl s
2 -0.328075 1 Cl s 1 -0.121794 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513556D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.995835 7 Cl py 153 -0.621239 7 Cl pz
151 -0.371533 7 Cl px 155 0.267390 7 Cl py
156 -0.166808 7 Cl pz 154 -0.099760 7 Cl px
158 0.043606 7 Cl py 159 -0.027189 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513461D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.194262 1 Cl pz 12 0.320669 1 Cl pz
7 -0.279646 1 Cl px 8 -0.105824 1 Cl py
10 -0.075087 1 Cl px 15 0.052284 1 Cl pz
11 -0.028414 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505596D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.044398 7 Cl pz 152 0.652304 7 Cl py
156 0.280405 7 Cl pz 155 0.175134 7 Cl py
159 0.045472 7 Cl pz 158 0.028400 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505503D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.999506 1 Cl px 8 -0.698296 1 Cl py
10 0.268351 1 Cl px 11 -0.187484 1 Cl py
9 0.172172 1 Cl pz 12 0.046224 1 Cl pz
13 0.043508 1 Cl px 14 -0.030418 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504005D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174314 7 Cl px 152 0.314240 7 Cl py
154 0.315224 7 Cl px 153 -0.198586 7 Cl pz
155 0.084352 7 Cl py 156 -0.053308 7 Cl pz
157 0.050269 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503911D+00
MO Center= -9.0D-01, -1.4D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.008987 1 Cl py 7 0.662805 1 Cl px
11 0.270846 1 Cl py 9 0.244605 1 Cl pz
10 0.177917 1 Cl px 12 0.065660 1 Cl pz
14 0.043207 1 Cl py 13 0.028352 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.127153D+00
MO Center= -4.4D-02, 6.7D-02, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.365438 1 Cl s 149 0.367231 7 Cl s
43 0.204506 2 C s 121 0.205237 6 C s
4 -0.200105 1 Cl s 148 -0.201081 7 Cl s
72 0.161794 3 C s 6 0.113310 1 Cl s
150 0.113865 7 Cl s 3 -0.108923 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.100143D+00
MO Center= 8.6D-02, -1.2D-01, -8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449895 1 Cl s 149 -0.448657 7 Cl s
4 -0.246351 1 Cl s 148 0.245672 7 Cl s
43 0.171311 2 C s 121 -0.170390 6 C s
6 0.148390 1 Cl s 150 -0.148006 7 Cl s
3 -0.134150 1 Cl s 147 0.133778 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.947581D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341287 1 Cl s 149 0.340966 7 Cl s
72 -0.326739 3 C s 4 -0.184940 1 Cl s
148 -0.184760 7 Cl s 43 -0.150284 2 C s
121 -0.150460 6 C s 6 0.127430 1 Cl s
150 0.127300 7 Cl s 68 0.118653 3 C s
Vector 17 Occ=1.000000D+00 E=-9.005647D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313453 2 C s 121 -0.313426 6 C s
5 -0.258883 1 Cl s 149 0.258981 7 Cl s
4 0.140505 1 Cl s 148 -0.140546 7 Cl s
6 -0.116866 1 Cl s 150 0.116872 7 Cl s
39 -0.102521 2 C s 117 0.102508 6 C s
Vector 18 Occ=1.000000D+00 E=-8.187515D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260153 3 C s 43 -0.215135 2 C s
121 -0.215030 6 C s 5 0.174860 1 Cl s
149 0.174840 7 Cl s 76 0.137915 3 C s
6 0.098165 1 Cl s 150 0.098193 7 Cl s
122 -0.096323 6 C px 4 -0.095148 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.169005D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184690 2 C px 80 -0.177518 3 C s
193 -0.144726 9 H s 203 -0.144905 10 H s
40 0.126935 2 C px 123 -0.116427 6 C py
48 0.108465 2 C px 124 -0.108250 6 C pz
16 0.107474 1 Cl px 74 -0.106800 3 C py
Vector 20 Occ=1.000000D+00 E=-7.070809D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.168301 3 C pz 18 -0.151684 1 Cl pz
51 0.131649 2 C s 124 0.132133 6 C pz
129 -0.131369 6 C s 45 -0.127554 2 C py
160 -0.126107 7 Cl px 71 0.115756 3 C pz
97 -0.116198 4 H s 107 0.116223 5 H s
Vector 21 Occ=1.000000D+00 E=-6.665087D-01
MO Center= -1.6D-01, 2.2D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.187110 1 Cl pz 162 0.167953 7 Cl pz
73 0.150888 3 C px 123 0.146988 6 C py
161 -0.141233 7 Cl py 45 -0.131584 2 C py
46 -0.128986 2 C pz 122 -0.125966 6 C px
9 -0.118920 1 Cl pz 150 0.115915 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.478756D-01
MO Center= 5.9D-02, -8.2D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.262529 1 Cl pz 161 0.245509 7 Cl py
9 -0.165705 1 Cl pz 152 -0.154343 7 Cl py
124 0.149750 6 C pz 46 -0.144918 2 C pz
160 -0.125891 7 Cl px 15 0.121750 1 Cl pz
6 -0.121046 1 Cl s 150 -0.120453 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.249522D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197047 2 C px 16 0.160895 1 Cl px
122 0.157833 6 C px 48 0.156369 2 C px
73 -0.135656 3 C px 193 -0.131423 9 H s
40 0.130705 2 C px 203 0.131168 10 H s
160 0.129186 7 Cl px 118 0.103460 6 C px
Vector 24 Occ=1.000000D+00 E=-6.039740D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.202907 7 Cl pz 17 0.184521 1 Cl py
74 -0.146554 3 C py 18 -0.131925 1 Cl pz
153 -0.125366 7 Cl pz 97 -0.122842 4 H s
107 -0.122844 5 H s 78 -0.115913 3 C py
45 0.114674 2 C py 8 -0.112785 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.798859D-01
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.193015 1 Cl pz 75 0.186261 3 C pz
161 -0.183952 7 Cl py 97 -0.171881 4 H s
107 0.171804 5 H s 51 -0.153847 2 C s
129 0.153917 6 C s 79 0.140337 3 C pz
74 -0.139054 3 C py 71 0.128615 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384070D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.429575 3 C s 160 0.380208 7 Cl px
17 -0.287808 1 Cl py 16 -0.244894 1 Cl px
163 0.229492 7 Cl px 151 -0.226983 7 Cl px
8 0.171898 1 Cl py 20 -0.171168 1 Cl py
157 0.170062 7 Cl px 19 -0.152373 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.259648D-01
MO Center= 7.3D-02, -1.0D-01, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357004 7 Cl px 17 0.287862 1 Cl py
16 0.241654 1 Cl px 163 0.219739 7 Cl px
151 -0.213166 7 Cl px 20 0.175921 1 Cl py
8 -0.171243 1 Cl py 157 0.160512 7 Cl px
19 0.150931 1 Cl px 7 -0.144302 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.033447D-01
MO Center= 1.6D-01, -2.3D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.335996 7 Cl pz 16 0.277172 1 Cl px
17 -0.273537 1 Cl py 165 0.212250 7 Cl pz
153 -0.201938 7 Cl pz 161 0.189570 7 Cl py
19 0.178090 1 Cl px 7 -0.165954 1 Cl px
20 -0.166481 1 Cl py 8 0.162949 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.518571D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.319250 7 Cl pz 80 -0.307025 3 C s
16 0.296371 1 Cl px 17 -0.225243 1 Cl py
165 -0.205351 7 Cl pz 161 -0.196806 7 Cl py
19 0.192834 1 Cl px 153 0.189037 7 Cl pz
7 -0.176413 1 Cl px 20 -0.144211 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.721291D-01
MO Center= -1.5D-02, 1.1D-02, -1.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.859921 2 C s 129 1.854606 6 C s
80 -1.381486 3 C s 22 -1.187500 1 Cl s
166 -1.182354 7 Cl s 47 0.801422 2 C s
125 0.798921 6 C s 54 -0.495440 2 C pz
131 -0.469459 6 C py 21 -0.410776 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.646511D-01
MO Center= 4.3D-03, 6.0D-03, 1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.213272 6 C s 51 1.198453 2 C s
166 1.065890 7 Cl s 22 -1.055933 1 Cl s
54 -0.511116 2 C pz 25 -0.402733 1 Cl pz
125 -0.394477 6 C s 47 0.388179 2 C s
131 0.381818 6 C py 21 -0.371671 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436421D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.107652 3 C s 76 0.852494 3 C s
185 -0.759600 8 H s 215 -0.760289 11 H s
53 -0.513241 2 C py 195 -0.510391 9 H s
205 -0.511485 10 H s 166 0.490044 7 Cl s
22 0.487512 1 Cl s 131 0.432059 6 C py
Vector 33 Occ=0.000000D+00 E=-1.176522D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.073578 5 H s 99 1.003188 4 H s
129 -0.885409 6 C s 215 0.820418 11 H s
195 -0.782795 9 H s 51 0.750663 2 C s
205 0.724769 10 H s 185 -0.708354 8 H s
83 0.697003 3 C pz 108 -0.428047 5 H s
Vector 34 Occ=0.000000D+00 E=-1.174739D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.776267 3 C s 51 -1.499350 2 C s
129 -1.422653 6 C s 185 1.225521 8 H s
215 1.153984 11 H s 99 -0.777340 4 H s
76 0.686304 3 C s 109 -0.677788 5 H s
205 -0.645956 10 H s 195 -0.574636 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046922D-01
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.496102 6 C py 195 1.466634 9 H s
205 -1.465766 10 H s 99 1.332305 4 H s
109 -1.334735 5 H s 82 -1.172688 3 C py
54 -1.104624 2 C pz 81 -1.057204 3 C px
52 1.014150 2 C px 22 -0.857356 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.603965D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.275228 3 C s 195 1.972722 9 H s
205 1.975743 10 H s 129 -1.790431 6 C s
51 -1.779621 2 C s 99 -1.438041 4 H s
109 -1.437178 5 H s 215 -0.854368 11 H s
185 -0.849936 8 H s 131 -0.783250 6 C py
Vector 37 Occ=0.000000D+00 E=-8.230115D-02
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.277437 3 C s 51 -10.404395 2 C s
129 -10.409371 6 C s 82 -2.965182 3 C py
130 2.895651 6 C px 52 -2.208645 2 C px
53 -2.166078 2 C py 81 2.163951 3 C px
76 2.112123 3 C s 83 -1.904341 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.489786D-02
MO Center= -9.0D-02, 1.2D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.427036 8 H s 215 -2.427450 11 H s
195 -1.327570 9 H s 205 1.325885 10 H s
99 1.265199 4 H s 109 -1.265445 5 H s
132 -1.062404 6 C pz 54 -1.022787 2 C pz
22 -0.678886 1 Cl s 166 0.671834 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.086052D-02
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.056427 2 C s 129 -5.030950 6 C s
130 2.757467 6 C px 53 2.268789 2 C py
52 1.915520 2 C px 83 1.872720 3 C pz
99 1.626618 4 H s 109 -1.624651 5 H s
22 -1.365064 1 Cl s 166 1.361707 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.047007D-02
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.339470 3 C s 22 -2.601424 1 Cl s
166 -2.609208 7 Cl s 129 1.701783 6 C s
51 1.689359 2 C s 54 -1.610576 2 C pz
82 -1.527290 3 C py 131 -1.378902 6 C py
25 -1.193429 1 Cl pz 81 1.119900 3 C px
Vector 41 Occ=0.000000D+00 E=-4.048541D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.618635 2 C s 129 -4.623368 6 C s
22 -2.641441 1 Cl s 166 2.617526 7 Cl s
99 -2.405371 4 H s 109 2.407269 5 H s
131 2.070898 6 C py 81 -2.022604 3 C px
185 -2.008068 8 H s 215 2.010307 11 H s
Vector 42 Occ=0.000000D+00 E=-3.308074D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.449506 3 C s 51 -1.802999 2 C s
129 -1.715324 6 C s 166 -1.675792 7 Cl s
22 -1.652020 1 Cl s 25 -1.386832 1 Cl pz
167 1.323736 7 Cl px 195 1.024189 9 H s
205 1.021041 10 H s 52 0.797039 2 C px
Vector 43 Occ=0.000000D+00 E=-2.761139D-02
MO Center= -1.9D-01, 2.5D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.820369 3 C s 51 -8.790193 2 C s
129 -8.763451 6 C s 130 3.592900 6 C px
82 -2.563167 3 C py 54 -2.297448 2 C pz
52 -2.149846 2 C px 53 -2.022814 2 C py
81 1.867168 3 C px 76 1.727379 3 C s
Vector 44 Occ=0.000000D+00 E=-2.633437D-02
MO Center= 3.6D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.325163 2 C s 129 -10.349787 6 C s
81 4.607783 3 C px 130 3.363851 6 C px
53 3.319255 2 C py 83 2.256960 3 C pz
82 1.904541 3 C py 54 1.646285 2 C pz
25 -1.345522 1 Cl pz 167 -1.211354 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.443585D-02
MO Center= -7.8D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.644601 3 C s 51 -2.912449 2 C s
129 -2.916999 6 C s 76 -1.719448 3 C s
166 1.597962 7 Cl s 22 1.585697 1 Cl s
82 -1.506060 3 C py 131 1.274913 6 C py
99 -1.254228 4 H s 109 -1.243476 5 H s
Vector 46 Occ=0.000000D+00 E=-9.939361D-03
MO Center= -2.6D-01, 3.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.453844 2 C s 129 -3.297947 6 C s
53 2.161360 2 C py 132 -1.860760 6 C pz
22 -1.825656 1 Cl s 166 1.820828 7 Cl s
131 1.667941 6 C py 54 -1.546820 2 C pz
83 1.443252 3 C pz 130 1.278493 6 C px
Vector 47 Occ=0.000000D+00 E=-8.933367D-03
MO Center= 7.1D-02, -9.3D-02, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.183879 2 C s 129 -2.950844 6 C s
53 1.914103 2 C py 81 1.920447 3 C px
132 -1.826349 6 C pz 169 1.397976 7 Cl pz
24 -1.317451 1 Cl py 82 1.292939 3 C py
22 -1.093238 1 Cl s 166 1.085252 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.531840D-03
MO Center= 7.7D-02, -1.0D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.200420 3 C s 129 -9.398772 6 C s
51 -9.319524 2 C s 82 -1.932773 3 C py
205 1.791649 10 H s 195 1.772646 9 H s
81 1.450617 3 C px 99 -1.257284 4 H s
83 -1.231782 3 C pz 109 -1.234578 5 H s
Vector 49 Occ=0.000000D+00 E= 7.810918D-03
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.361965 6 C s 51 13.287743 2 C s
83 3.929509 3 C pz 81 3.445898 3 C px
22 -3.194501 1 Cl s 166 3.195063 7 Cl s
205 2.790190 10 H s 195 -2.775342 9 H s
99 2.745034 4 H s 109 -2.752998 5 H s
Vector 50 Occ=0.000000D+00 E= 9.711695D-03
MO Center= -3.6D-01, 4.8D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.064338 2 C s 129 10.973855 6 C s
80 -7.915259 3 C s 82 3.481820 3 C py
81 -2.530174 3 C px 132 -2.444055 6 C pz
185 -2.272961 8 H s 83 2.258640 3 C pz
215 -2.265364 11 H s 195 -2.044987 9 H s
Vector 51 Occ=0.000000D+00 E= 1.355069D-02
MO Center= -6.5D-01, 9.1D-01, 5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.228991 2 C s 129 -20.314680 6 C s
52 8.719633 2 C px 22 -7.756089 1 Cl s
166 7.752769 7 Cl s 195 7.432900 9 H s
205 -7.442728 10 H s 131 7.216593 6 C py
130 4.819469 6 C px 215 4.831702 11 H s
Vector 52 Occ=0.000000D+00 E= 1.472209D-02
MO Center= -5.9D-01, 7.9D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.871613 3 C s 51 -4.872974 2 C s
129 -4.704866 6 C s 185 4.092575 8 H s
215 4.044606 11 H s 99 -3.481413 4 H s
109 -3.494953 5 H s 52 -2.761869 2 C px
132 2.654601 6 C pz 195 -2.276478 9 H s
Vector 53 Occ=0.000000D+00 E= 2.706542D-02
MO Center= -1.1D+00, 1.4D+00, 9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.474751 6 C s 51 12.077137 2 C s
81 6.721347 3 C px 99 -5.684584 4 H s
109 5.693436 5 H s 82 5.137044 3 C py
205 3.908336 10 H s 195 -3.828048 9 H s
53 3.543085 2 C py 185 3.355089 8 H s
Vector 54 Occ=0.000000D+00 E= 2.789340D-02
MO Center= 3.8D-01, -4.9D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.852978 2 C s 129 4.799682 6 C s
215 -4.357990 11 H s 185 -4.130295 8 H s
80 3.873018 3 C s 76 2.962249 3 C s
130 2.634388 6 C px 168 -2.062888 7 Cl py
52 -2.038565 2 C px 23 1.949872 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.925338D-02
MO Center= 8.0D-03, -9.3D-03, -7.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.077986 3 C pz 185 7.047644 8 H s
215 -7.053335 11 H s 99 5.706587 4 H s
109 -5.692816 5 H s 53 5.468742 2 C py
132 -4.500869 6 C pz 81 4.132446 3 C px
130 3.315597 6 C px 51 2.901627 2 C s
Vector 56 Occ=0.000000D+00 E= 4.008782D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.688414 3 C pz 52 -4.889935 2 C px
132 -4.584490 6 C pz 99 4.076012 4 H s
109 -4.068433 5 H s 185 3.407236 8 H s
215 -3.406906 11 H s 82 -3.259822 3 C py
195 -3.033659 9 H s 205 3.014982 10 H s
Vector 57 Occ=0.000000D+00 E= 4.631210D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.017914 3 C s 51 -14.715228 2 C s
129 -14.655680 6 C s 195 6.134544 9 H s
205 6.159894 10 H s 109 -4.587969 5 H s
99 -4.561774 4 H s 53 -4.371397 2 C py
132 -3.387633 6 C pz 166 3.388665 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.158769D-02
MO Center= 3.5D-02, -5.0D-02, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.368665 1 Cl s 166 -10.353913 7 Cl s
54 8.231461 2 C pz 81 5.984245 3 C px
82 5.823672 3 C py 131 -5.190207 6 C py
130 4.829057 6 C px 132 4.301185 6 C pz
129 -3.466749 6 C s 51 3.405830 2 C s
Vector 59 Occ=0.000000D+00 E= 7.894775D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.503750 3 C s 129 -23.357208 6 C s
51 -23.183460 2 C s 130 9.827232 6 C px
82 -8.836567 3 C py 54 -7.497864 2 C pz
81 6.503709 3 C px 53 -5.926223 2 C py
83 -5.702495 3 C pz 22 -5.259772 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.348725D-02
MO Center= -8.6D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.225393 6 C s 51 16.963798 2 C s
22 -15.263054 1 Cl s 166 -15.312223 7 Cl s
80 -12.916305 3 C s 131 -6.023084 6 C py
25 -4.696735 1 Cl pz 52 4.674024 2 C px
54 -3.840910 2 C pz 168 -3.030312 7 Cl py
Vector 61 Occ=0.000000D+00 E= 9.211536D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.158996 2 C s 129 -30.046276 6 C s
81 12.715207 3 C px 130 9.729823 6 C px
53 8.073585 2 C py 82 7.061940 3 C py
22 -6.027721 1 Cl s 166 6.011780 7 Cl s
52 5.168794 2 C px 83 3.512296 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.044633D-01
MO Center= 3.1D-02, -3.6D-02, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.136196 6 C s 51 14.466963 2 C s
52 10.213136 2 C px 131 7.594550 6 C py
195 5.806756 9 H s 205 -5.762523 10 H s
130 5.163411 6 C px 215 4.946451 11 H s
185 -4.843785 8 H s 83 4.750718 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.094599D-01
MO Center= -4.5D-02, 6.5D-02, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.118164 2 C s 129 32.880736 6 C s
80 -29.202528 3 C s 22 -11.302429 1 Cl s
166 -11.315877 7 Cl s 76 -7.346913 3 C s
185 -4.266685 8 H s 215 -4.194448 11 H s
184 -3.772955 8 H s 214 -3.733863 11 H s
Vector 64 Occ=0.000000D+00 E= 1.484141D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.413891 2 C s 129 -56.242831 6 C s
22 -20.295143 1 Cl s 166 20.330612 7 Cl s
81 9.911659 3 C px 52 8.458216 2 C px
131 8.419991 6 C py 130 6.528517 6 C px
53 5.792417 2 C py 25 -4.990391 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.661438D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 47.899333 3 C s 22 -10.833010 1 Cl s
166 -10.729151 7 Cl s 129 -10.131142 6 C s
51 -9.830765 2 C s 82 -6.015074 3 C py
54 -5.438955 2 C pz 98 -5.117218 4 H s
108 -5.098470 5 H s 81 4.447910 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964952D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.619827 3 C s 51 4.715235 2 C s
129 4.670615 6 C s 72 -3.083463 3 C s
80 -2.984766 3 C s 82 2.373664 3 C py
98 -1.960274 4 H s 108 -1.955165 5 H s
47 -1.738090 2 C s 125 -1.733081 6 C s
Vector 67 Occ=0.000000D+00 E= 2.075004D-01
MO Center= 2.0D-02, -2.5D-02, -1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.930282 3 C s 166 -2.950260 7 Cl s
22 -2.891740 1 Cl s 54 -1.771267 2 C pz
82 -1.728474 3 C py 125 -1.421749 6 C s
47 -1.389939 2 C s 81 1.242441 3 C px
130 1.137300 6 C px 83 -1.125973 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.271359D-01
MO Center= -2.6D-02, 4.1D-02, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.608765 2 C s 125 -5.572400 6 C s
150 2.567970 7 Cl s 6 -2.547896 1 Cl s
52 -2.281364 2 C px 43 -1.851304 2 C s
121 1.840711 6 C s 81 1.742269 3 C px
131 -1.607109 6 C py 21 -1.455369 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.364237D-01
MO Center= -7.7D-02, 1.2D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.294158 2 C s 129 17.800815 6 C s
22 -10.411987 1 Cl s 166 -10.415508 7 Cl s
214 -4.150863 11 H s 184 -4.120067 8 H s
25 -3.541928 1 Cl pz 131 -3.501680 6 C py
98 -3.007489 4 H s 108 -2.813149 5 H s
Vector 70 Occ=0.000000D+00 E= 2.379817D-01
MO Center= 4.2D-02, 6.3D-02, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -10.804217 3 C s 51 10.097287 2 C s
129 5.609298 6 C s 125 4.726305 6 C s
76 -4.623598 3 C s 47 4.494069 2 C s
52 -4.059031 2 C px 195 -3.655380 9 H s
205 -3.252923 10 H s 132 3.227378 6 C pz
Vector 71 Occ=0.000000D+00 E= 2.380702D-01
MO Center= -2.7D-01, 2.6D-01, -4.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.325823 6 C s 82 -5.306810 3 C py
83 4.425229 3 C pz 51 -4.209443 2 C s
99 4.033340 4 H s 109 -3.388276 5 H s
80 -3.194288 3 C s 81 -3.024626 3 C px
98 2.850557 4 H s 54 -2.672359 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.398433D-01
MO Center= 6.3D-02, -1.2D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.458651 2 C px 131 5.093623 6 C py
195 4.291396 9 H s 205 -4.195653 10 H s
129 -3.551655 6 C s 51 3.449876 2 C s
130 3.001129 6 C px 83 2.910695 3 C pz
132 2.366688 6 C pz 82 -2.105391 3 C py
Vector 73 Occ=0.000000D+00 E= 2.619257D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.331616 2 C s 129 -7.351531 6 C s
132 5.573047 6 C pz 52 5.336044 2 C px
83 -5.188548 3 C pz 185 -5.045506 8 H s
215 5.055976 11 H s 125 -3.545859 6 C s
47 3.507675 2 C s 53 -3.428622 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710357D-01
MO Center= 2.6D-02, -3.3D-02, -1.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.005322 3 C s 51 -13.048683 2 C s
129 -13.073915 6 C s 76 -7.998404 3 C s
47 6.453404 2 C s 125 6.448505 6 C s
130 3.372635 6 C px 82 -2.389253 3 C py
53 -2.267767 2 C py 52 -2.194049 2 C px
Vector 75 Occ=0.000000D+00 E= 2.816128D-01
MO Center= 4.1D-02, -5.5D-02, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.914313 6 C s 51 10.852093 2 C s
83 -5.723907 3 C pz 99 -4.817421 4 H s
109 4.813043 5 H s 52 4.586983 2 C px
82 4.429297 3 C py 22 -3.914921 1 Cl s
166 3.910889 7 Cl s 185 -3.711169 8 H s
Vector 76 Occ=0.000000D+00 E= 2.880350D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.918793 3 C s 129 -4.798245 6 C s
51 -4.708171 2 C s 76 -3.325584 3 C s
82 -2.428297 3 C py 81 1.785545 3 C px
6 -1.739272 1 Cl s 150 -1.733091 7 Cl s
83 -1.578567 3 C pz 22 -1.476301 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024898D-01
MO Center= 4.5D-03, -3.8D-03, -1.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.874256 2 C s 129 -19.886545 6 C s
81 5.005119 3 C px 166 4.469039 7 Cl s
22 -4.438766 1 Cl s 52 4.064600 2 C px
130 3.798391 6 C px 82 3.090045 3 C py
184 -2.313527 8 H s 214 2.321719 11 H s
Vector 78 Occ=0.000000D+00 E= 3.140582D-01
MO Center= 3.6D-02, -4.5D-02, -2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.803124 3 C s 51 -8.916035 2 C s
129 -8.895301 6 C s 47 -4.790894 2 C s
125 -4.805674 6 C s 76 -3.010320 3 C s
130 2.276862 6 C px 53 -1.826231 2 C py
82 -1.786189 3 C py 164 1.703454 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.191977D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.221921 2 C s 129 -4.161951 6 C s
52 3.010855 2 C px 205 -2.272582 10 H s
195 2.249004 9 H s 131 2.011751 6 C py
185 -1.986213 8 H s 215 1.995985 11 H s
130 1.759111 6 C px 132 1.495489 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.337767D-01
MO Center= 1.4D-02, -2.1D-02, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.032477 1 Cl s 166 9.028094 7 Cl s
80 -6.284725 3 C s 131 4.629666 6 C py
51 -4.417438 2 C s 129 -4.367142 6 C s
52 -4.283981 2 C px 195 -2.928723 9 H s
205 -2.927190 10 H s 184 2.529460 8 H s
Vector 81 Occ=0.000000D+00 E= 3.360687D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.661161 2 C s 129 -3.599980 6 C s
166 2.067085 7 Cl s 22 -2.034647 1 Cl s
52 -1.963854 2 C px 195 -1.939304 9 H s
205 1.913133 10 H s 82 1.877684 3 C py
131 -1.749739 6 C py 109 1.545440 5 H s
Vector 82 Occ=0.000000D+00 E= 3.427965D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.921954 3 C s 51 -13.266812 2 C s
129 -13.271386 6 C s 166 4.462903 7 Cl s
22 4.360109 1 Cl s 130 2.732556 6 C px
53 -2.011794 2 C py 52 -1.922857 2 C px
167 -1.647359 7 Cl px 109 -1.597040 5 H s
Vector 83 Occ=0.000000D+00 E= 3.465793D-01
MO Center= -2.1D-01, 2.8D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.859740 2 C s 125 -6.877970 6 C s
22 -5.235232 1 Cl s 166 5.136130 7 Cl s
82 -4.363127 3 C py 81 -3.995666 3 C px
131 3.403524 6 C py 54 -3.008729 2 C pz
99 2.931416 4 H s 109 -2.899453 5 H s
Vector 84 Occ=0.000000D+00 E= 3.894353D-01
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.869149 3 C s 129 -6.439263 6 C s
51 -6.368223 2 C s 76 3.791045 3 C s
22 -3.637069 1 Cl s 166 -3.629119 7 Cl s
47 2.855551 2 C s 125 2.776874 6 C s
205 2.741871 10 H s 195 2.715855 9 H s
Vector 85 Occ=0.000000D+00 E= 3.931420D-01
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.305105 6 C s 47 7.258692 2 C s
51 4.406498 2 C s 129 -4.291363 6 C s
204 3.768914 10 H s 194 -3.744985 9 H s
132 -2.618513 6 C pz 6 -2.352645 1 Cl s
150 2.338520 7 Cl s 81 2.163703 3 C px
Vector 86 Occ=0.000000D+00 E= 3.969557D-01
MO Center= 5.3D-03, -1.6D-03, -2.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.528189 3 C s 129 -9.856476 6 C s
51 -9.790679 2 C s 47 -6.709641 2 C s
125 -6.740125 6 C s 76 4.837862 3 C s
130 3.550635 6 C px 53 -3.048942 2 C py
185 -2.942792 8 H s 215 -2.957325 11 H s
Vector 87 Occ=0.000000D+00 E= 4.039894D-01
MO Center= -8.8D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.029983 1 Cl s 166 -5.023950 7 Cl s
131 -3.914727 6 C py 47 -3.681242 2 C s
125 3.642204 6 C s 6 -3.353846 1 Cl s
150 3.338336 7 Cl s 52 -2.854053 2 C px
54 2.705381 2 C pz 194 -2.632157 9 H s
Vector 88 Occ=0.000000D+00 E= 4.087795D-01
MO Center= -8.4D-01, 1.2D+00, 7.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.604150 3 C s 47 -3.190671 2 C s
125 -3.188391 6 C s 76 -2.974524 3 C s
78 -2.626084 3 C py 99 -2.637011 4 H s
109 -2.630102 5 H s 77 1.917187 3 C px
214 1.737291 11 H s 184 1.722935 8 H s
Vector 89 Occ=0.000000D+00 E= 4.293353D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.138011 2 C s 129 -6.148428 6 C s
131 4.921538 6 C py 52 4.889561 2 C px
82 -4.224804 3 C py 98 4.006173 4 H s
108 -4.019047 5 H s 83 3.270599 3 C pz
79 3.031384 3 C pz 81 -2.910350 3 C px
Vector 90 Occ=0.000000D+00 E= 4.335059D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.110599 1 Cl s 166 8.136440 7 Cl s
80 -7.511304 3 C s 47 7.458514 2 C s
125 7.433311 6 C s 6 -5.244516 1 Cl s
150 -5.226708 7 Cl s 82 3.026983 3 C py
194 -2.971958 9 H s 204 -2.956553 10 H s
Vector 91 Occ=0.000000D+00 E= 4.410268D-01
MO Center= 4.3D-02, -5.7D-02, -3.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.164062 2 C s 129 16.211475 6 C s
80 -15.153333 3 C s 47 4.546754 2 C s
125 4.530250 6 C s 150 -4.413094 7 Cl s
6 -4.386555 1 Cl s 76 -3.996985 3 C s
184 -3.264516 8 H s 214 -3.268842 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693850D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.118450 2 C s 125 -7.138259 6 C s
77 5.170642 3 C px 6 5.016204 1 Cl s
150 -5.011273 7 Cl s 22 -4.879110 1 Cl s
166 4.886147 7 Cl s 83 -4.467568 3 C pz
130 -4.299909 6 C px 126 3.569268 6 C px
Vector 93 Occ=0.000000D+00 E= 4.807903D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.666388 3 C s 76 19.350532 3 C s
51 -16.749518 2 C s 129 -16.062243 6 C s
47 -8.203397 2 C s 125 -7.982733 6 C s
108 -6.730096 5 H s 98 -6.686290 4 H s
82 -4.192490 3 C py 72 -4.072047 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865955D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.701912 6 C s 51 35.411816 2 C s
22 -9.919849 1 Cl s 166 9.819588 7 Cl s
125 -9.469646 6 C s 47 9.308799 2 C s
52 8.266010 2 C px 184 -6.710178 8 H s
214 6.692228 11 H s 130 5.744877 6 C px
Vector 95 Occ=0.000000D+00 E= 5.165112D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.490570 7 Cl s 22 11.427184 1 Cl s
129 -10.937741 6 C s 51 -10.759896 2 C s
80 -10.555639 3 C s 54 3.941712 2 C pz
131 3.766486 6 C py 214 3.461616 11 H s
184 3.443050 8 H s 6 -3.091469 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276810D-01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.343729 2 C s 129 -19.212881 6 C s
47 -10.422219 2 C s 125 10.435557 6 C s
22 -5.319691 1 Cl s 166 5.296595 7 Cl s
81 4.863237 3 C px 77 -4.214117 3 C px
130 3.693064 6 C px 52 3.146296 2 C px
Vector 97 Occ=0.000000D+00 E= 5.515787D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.122273 3 C s 129 3.620130 6 C s
51 3.504693 2 C s 126 2.816065 6 C px
125 -2.702669 6 C s 47 -2.681854 2 C s
80 -2.683787 3 C s 6 -2.089490 1 Cl s
150 -2.093097 7 Cl s 72 -1.974738 3 C s
Vector 98 Occ=0.000000D+00 E= 5.591352D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.907946 6 C s 51 17.780228 2 C s
22 -8.004833 1 Cl s 166 7.990867 7 Cl s
81 3.254631 3 C px 79 -2.723996 3 C pz
6 2.601013 1 Cl s 150 -2.612597 7 Cl s
83 2.519321 3 C pz 53 2.405067 2 C py
Vector 99 Occ=0.000000D+00 E= 5.759427D-01
MO Center= -8.8D-02, 1.3D-01, 8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.663633 3 C s 51 -17.664150 2 C s
129 -17.594521 6 C s 76 -10.681350 3 C s
125 3.545482 6 C s 47 3.510757 2 C s
82 -3.423834 3 C py 130 3.271410 6 C px
81 2.493495 3 C px 72 2.469110 3 C s
Vector 100 Occ=0.000000D+00 E= 5.990439D-01
MO Center= -3.3D-02, 3.9D-02, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.265455 2 C s 129 -4.153385 6 C s
47 -3.439126 2 C s 125 3.420209 6 C s
79 -2.070901 3 C pz 52 1.870250 2 C px
131 1.471413 6 C py 43 1.294952 2 C s
121 -1.295009 6 C s 48 -1.253196 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287075D-01
MO Center= -2.2D-01, 3.0D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.411769 2 C s 129 -5.376573 6 C s
47 -2.617357 2 C s 125 2.558087 6 C s
48 -2.040503 2 C px 43 1.447904 2 C s
121 -1.435460 6 C s 127 -1.385168 6 C py
52 1.350293 2 C px 150 1.318975 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.432840D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.981963 3 C s 47 -9.277867 2 C s
125 -9.289196 6 C s 51 7.711660 2 C s
129 7.718229 6 C s 80 -6.611726 3 C s
6 3.887530 1 Cl s 150 3.882762 7 Cl s
72 -3.477939 3 C s 22 -3.382400 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.854554D-01
MO Center= 4.8D-02, -6.8D-02, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.593684 2 C s 129 -11.585713 6 C s
47 -10.078888 2 C s 125 10.074874 6 C s
6 6.570935 1 Cl s 150 -6.551267 7 Cl s
22 -4.286068 1 Cl s 166 4.285818 7 Cl s
43 2.559056 2 C s 121 -2.556480 6 C s
Vector 104 Occ=0.000000D+00 E= 7.064640D-01
MO Center= 3.4D-02, -4.4D-02, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.451990 3 C s 6 -6.680153 1 Cl s
150 -6.701514 7 Cl s 72 -4.844820 3 C s
129 -4.611135 6 C s 51 -4.586471 2 C s
47 -4.164098 2 C s 125 -4.143919 6 C s
22 3.552471 1 Cl s 166 3.564497 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.879727D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.541161 6 C s 47 5.512944 2 C s
6 -4.685245 1 Cl s 150 4.686742 7 Cl s
83 -3.116986 3 C pz 82 2.198530 3 C py
126 2.189675 6 C px 48 2.096313 2 C px
49 2.085348 2 C py 127 1.962427 6 C py
Vector 106 Occ=0.000000D+00 E= 8.109010D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.355918 3 C s 47 -6.168594 2 C s
125 -6.086422 6 C s 78 -2.512679 3 C py
126 2.180342 6 C px 77 1.834206 3 C px
6 1.658525 1 Cl s 52 1.635355 2 C px
79 -1.622867 3 C pz 150 1.590982 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.391570D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.794540 6 C s 129 -5.792156 6 C s
47 5.752319 2 C s 51 5.766847 2 C s
6 -3.535203 1 Cl s 150 3.527149 7 Cl s
52 2.686610 2 C px 184 -1.866182 8 H s
214 1.868920 11 H s 43 -1.720942 2 C s
Vector 108 Occ=0.000000D+00 E= 8.450245D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.209861 3 C s 125 -5.409767 6 C s
47 -5.353098 2 C s 150 2.708470 7 Cl s
6 2.665284 1 Cl s 72 -2.362707 3 C s
51 2.322353 2 C s 78 -2.286418 3 C py
129 2.246867 6 C s 48 -2.212470 2 C px
Vector 109 Occ=0.000000D+00 E= 8.706820D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.735702 2 C px 127 3.558022 6 C py
47 3.114210 2 C s 125 -3.112645 6 C s
51 2.838979 2 C s 129 -2.834511 6 C s
77 -2.268568 3 C px 193 2.239384 9 H s
203 -2.241125 10 H s 78 -2.179495 3 C py
Vector 110 Occ=0.000000D+00 E= 8.915118D-01
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.344129 3 C s 125 -3.530980 6 C s
47 -3.509815 2 C s 76 3.125586 3 C s
51 -2.553015 2 C s 129 -2.529204 6 C s
49 1.931012 2 C py 128 1.929127 6 C pz
72 -1.569657 3 C s 22 -1.439414 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.519327D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.895677 6 C s 47 -3.872485 2 C s
6 3.848889 1 Cl s 150 3.861260 7 Cl s
128 -2.435519 6 C pz 50 2.068827 2 C pz
121 1.434446 6 C s 43 1.424219 2 C s
61 1.379582 2 C dxx 78 1.340167 3 C py
Vector 112 Occ=0.000000D+00 E= 9.690775D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.733655 6 C py 47 3.659363 2 C s
125 -3.620694 6 C s 48 3.045633 2 C px
51 2.894227 2 C s 129 -2.901868 6 C s
6 -2.742662 1 Cl s 150 2.715674 7 Cl s
77 -2.307942 3 C px 50 -2.164896 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.909766D-01
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.387203 6 C s 51 3.366787 2 C s
128 2.483053 6 C pz 77 2.241915 3 C px
22 -2.040449 1 Cl s 166 2.037643 7 Cl s
78 1.976521 3 C py 183 -1.750712 8 H s
213 1.750869 11 H s 50 1.707997 2 C pz
Vector 114 Occ=0.000000D+00 E= 9.991379D-01
MO Center= -6.1D-01, 8.3D-01, 5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.536074 2 C s 129 -7.569788 6 C s
79 -5.975381 3 C pz 128 3.952957 6 C pz
78 3.509935 3 C py 49 -2.590755 2 C py
50 2.573196 2 C pz 81 2.568723 3 C px
98 -2.527541 4 H s 108 2.511368 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006888D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.543729 3 C s 125 4.459476 6 C s
47 4.414995 2 C s 6 -3.456568 1 Cl s
150 -3.469490 7 Cl s 76 -1.899723 3 C s
121 -1.769775 6 C s 61 -1.760540 2 C dxx
43 -1.749007 2 C s 51 -1.680063 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018473D+00
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.111005 2 C s 129 6.118110 6 C s
76 -5.970586 3 C s 80 -5.478993 3 C s
47 5.197150 2 C s 125 5.190070 6 C s
78 2.464374 3 C py 22 -2.227192 1 Cl s
166 -2.230959 7 Cl s 48 2.205665 2 C px
Vector 117 Occ=0.000000D+00 E= 1.078390D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.361223 6 C s 47 6.275680 2 C s
80 -3.978873 3 C s 76 -3.821857 3 C s
126 -3.026704 6 C px 50 2.896427 2 C pz
22 2.244087 1 Cl s 166 2.223275 7 Cl s
72 -1.935019 3 C s 61 -1.798401 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083366D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.547272 2 C s 125 -6.481704 6 C s
77 2.657290 3 C px 51 2.437862 2 C s
129 -2.432790 6 C s 126 2.291328 6 C px
65 2.232326 2 C dyz 131 2.043632 6 C py
48 2.008756 2 C px 52 1.934692 2 C px
Vector 119 Occ=0.000000D+00 E= 1.103431D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.744792 2 C s 125 -7.743997 6 C s
43 -3.094203 2 C s 121 3.096608 6 C s
48 2.628910 2 C px 131 2.632606 6 C py
64 -2.540814 2 C dyy 52 2.477330 2 C px
126 2.249048 6 C px 194 2.141236 9 H s
Vector 120 Occ=0.000000D+00 E= 1.117088D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.679055 3 C s 126 3.255441 6 C px
95 2.936886 3 C dzz 49 -2.565857 2 C py
22 -2.513799 1 Cl s 166 -2.523596 7 Cl s
93 2.198777 3 C dyy 90 2.076933 3 C dxx
50 -1.813550 2 C pz 97 -1.813522 4 H s
Vector 121 Occ=0.000000D+00 E= 1.122004D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.978331 3 C s 78 -3.155985 3 C py
76 2.784629 3 C s 63 -2.382627 2 C dxz
77 2.295836 3 C px 79 -2.037854 3 C pz
150 -1.999350 7 Cl s 6 -1.987149 1 Cl s
139 -1.985016 6 C dxx 43 -1.875517 2 C s
Vector 122 Occ=0.000000D+00 E= 1.144074D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.921523 2 C s 129 -7.898429 6 C s
6 -3.495722 1 Cl s 150 3.491174 7 Cl s
126 -3.327377 6 C px 50 -2.894807 2 C pz
49 -1.987550 2 C py 130 1.945184 6 C px
83 1.869754 3 C pz 52 1.756287 2 C px
Vector 123 Occ=0.000000D+00 E= 1.198639D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.747054 2 C s 129 -5.645858 6 C s
79 -2.283792 3 C pz 125 -2.173536 6 C s
47 1.966032 2 C s 48 1.565616 2 C px
126 1.478515 6 C px 81 1.449673 3 C px
77 -1.420178 3 C px 203 -1.394128 10 H s
Vector 124 Occ=0.000000D+00 E= 1.205927D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.630323 3 C s 47 5.401920 2 C s
125 5.311050 6 C s 129 -3.972921 6 C s
51 -3.791818 2 C s 61 -3.565160 2 C dxx
43 -3.377775 2 C s 121 -3.327520 6 C s
139 -3.213049 6 C dxx 94 2.893796 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214985D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.916515 6 C s 51 4.886421 2 C s
77 3.584007 3 C px 48 2.301314 2 C px
6 -2.186693 1 Cl s 150 2.185366 7 Cl s
63 2.163674 2 C dxz 126 2.134288 6 C px
139 -1.844717 6 C dxx 47 1.803189 2 C s
Vector 126 Occ=0.000000D+00 E= 1.277775D+00
MO Center= -6.2D-01, 9.6D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.239708 6 C s 98 3.079960 4 H s
47 -2.743664 2 C s 108 -2.649012 5 H s
82 -2.399167 3 C py 81 -2.207166 3 C px
79 2.039268 3 C pz 121 -1.957724 6 C s
51 -1.776446 2 C s 62 1.763296 2 C dxy
Vector 127 Occ=0.000000D+00 E= 1.278169D+00
MO Center= -5.5D-01, 6.3D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.965845 3 C s 76 3.191867 3 C s
47 -2.981804 2 C s 108 -2.691603 5 H s
125 -2.438046 6 C s 126 2.317852 6 C px
22 -2.237416 1 Cl s 98 -2.172216 4 H s
166 -2.147827 7 Cl s 90 1.876041 3 C dxx
Vector 128 Occ=0.000000D+00 E= 1.282949D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.012645 6 C s 51 4.967629 2 C s
184 -2.955103 8 H s 214 -2.967414 11 H s
183 -2.389566 8 H s 213 -2.398378 11 H s
76 -2.230413 3 C s 166 -2.048171 7 Cl s
22 -2.021798 1 Cl s 48 1.928178 2 C px
Vector 129 Occ=0.000000D+00 E= 1.318976D+00
MO Center= -3.9D-01, 5.0D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.863307 6 C s 51 -11.019576 2 C s
125 -9.466397 6 C s 47 9.415154 2 C s
80 -4.638521 3 C s 121 3.905783 6 C s
130 -3.883879 6 C px 166 -3.870669 7 Cl s
52 -3.785605 2 C px 144 3.663133 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.319343D+00
MO Center= -4.7D-01, 6.8D-01, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.429639 3 C s 51 -16.525162 2 C s
129 -10.456820 6 C s 72 3.238715 3 C s
43 -3.218819 2 C s 22 2.728698 1 Cl s
76 -2.408966 3 C s 82 -2.191934 3 C py
93 2.172055 3 C dyy 204 2.162115 10 H s
Vector 131 Occ=0.000000D+00 E= 1.351004D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.242075 6 C s 51 8.195234 2 C s
47 6.676486 2 C s 125 -6.689207 6 C s
22 -3.106824 1 Cl s 166 3.122140 7 Cl s
97 2.952604 4 H s 107 -2.950063 5 H s
79 2.198391 3 C pz 204 2.053022 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377265D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.859907 3 C s 47 -12.486521 2 C s
125 -12.484174 6 C s 80 8.467771 3 C s
72 -8.053770 3 C s 95 -6.232369 3 C dzz
93 -6.119413 3 C dyy 90 -5.759677 3 C dxx
43 3.714443 2 C s 121 3.717640 6 C s
Vector 133 Occ=0.000000D+00 E= 1.410911D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.949415 3 C s 47 3.326391 2 C s
125 3.216916 6 C s 64 -2.689959 2 C dyy
92 2.282433 3 C dxz 141 2.289044 6 C dxz
93 -2.268594 3 C dyy 94 -2.072770 3 C dyz
6 -2.001780 1 Cl s 150 -1.985065 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.413605D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.657105 2 C s 129 -14.705118 6 C s
22 -4.026240 1 Cl s 166 4.033516 7 Cl s
97 -3.280413 4 H s 107 3.296726 5 H s
125 -3.230649 6 C s 47 3.150518 2 C s
214 3.012760 11 H s 184 -2.985676 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459752D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.438485 3 C s 76 8.129852 3 C s
51 6.490803 2 C s 129 6.455419 6 C s
72 -3.085454 3 C s 95 -3.092153 3 C dzz
64 2.799469 2 C dyy 43 2.736881 2 C s
121 2.702973 6 C s 141 -2.704426 6 C dxz
Vector 136 Occ=0.000000D+00 E= 1.476866D+00
MO Center= -9.3D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.557722 2 C s 125 -8.497290 6 C s
61 -4.246610 2 C dxx 43 -3.414140 2 C s
121 3.424719 6 C s 193 3.406598 9 H s
203 -3.416603 10 H s 142 3.074941 6 C dyy
6 3.052601 1 Cl s 150 -3.067036 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.503443D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.460892 3 C s 80 -8.907100 3 C s
72 -6.415010 3 C s 125 -5.958835 6 C s
47 -5.871656 2 C s 93 -4.036746 3 C dyy
95 -3.856103 3 C dzz 78 -3.732413 3 C py
97 3.574162 4 H s 107 3.585842 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629212D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.204917 1 Cl s 150 12.202504 7 Cl s
22 -7.789200 1 Cl s 166 -7.791842 7 Cl s
80 4.493186 3 C s 51 4.245415 2 C s
129 4.251334 6 C s 37 -3.828596 1 Cl dzz
179 -3.784984 7 Cl dyy 181 -3.762541 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.658462D+00
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.789371 1 Cl s 150 -11.794233 7 Cl s
47 -5.439152 2 C s 125 5.448661 6 C s
22 -5.173474 1 Cl s 166 5.179230 7 Cl s
51 4.512313 2 C s 129 -4.502791 6 C s
37 -3.580016 1 Cl dzz 179 3.551377 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126640D+00
MO Center= 2.0D-01, -2.6D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.526623 1 Cl py 14 -1.351456 1 Cl py
125 -1.304130 6 C s 47 1.293719 2 C s
215 -1.189200 11 H s 185 1.181856 8 H s
160 1.141005 7 Cl px 162 -1.036440 7 Cl pz
157 -0.997836 7 Cl px 20 -0.982371 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134325D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.482150 3 C s 17 1.453398 1 Cl py
14 -1.278930 1 Cl py 162 1.234678 7 Cl pz
159 -1.074961 7 Cl pz 20 -0.862384 1 Cl py
91 -0.827682 3 C dxy 160 -0.809358 7 Cl px
165 -0.762590 7 Cl pz 72 0.728626 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161492D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.222945 3 C s 22 -2.642031 1 Cl s
166 -2.651774 7 Cl s 76 -1.447442 3 C s
54 -1.294078 2 C pz 160 -1.083478 7 Cl px
82 -1.074268 3 C py 16 1.062701 1 Cl px
157 0.937690 7 Cl px 13 -0.928842 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167151D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.745197 2 C s 129 -2.758721 6 C s
16 -1.527505 1 Cl px 13 1.321078 1 Cl px
161 -1.188650 7 Cl py 185 -1.161492 8 H s
215 1.164358 11 H s 166 1.144446 7 Cl s
22 -1.137455 1 Cl s 158 1.027287 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193853D+00
MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.316350 3 C s 129 -2.062153 6 C s
51 -2.048148 2 C s 125 -1.110646 6 C s
47 -1.091727 2 C s 22 -1.007817 1 Cl s
166 -1.009732 7 Cl s 16 0.955093 1 Cl px
172 0.815951 7 Cl dxz 195 0.814269 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213940D+00
MO Center= 1.5D-01, -2.1D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.213130 2 C s 129 -2.189197 6 C s
83 -1.327885 3 C pz 82 1.217101 3 C py
125 1.111342 6 C s 47 -1.094853 2 C s
99 -0.919285 4 H s 109 0.921380 5 H s
98 -0.876578 4 H s 108 0.879876 5 H s
Vector 146 Occ=0.000000D+00 E= 2.241287D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.582700 3 C s 80 3.223333 3 C s
47 -2.405922 2 C s 125 -2.368976 6 C s
72 -1.425753 3 C s 18 -1.365756 1 Cl pz
161 -1.229488 7 Cl py 93 -1.020465 3 C dyy
15 0.996761 1 Cl pz 90 -0.976743 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242785D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.727524 6 C s 47 2.675093 2 C s
6 -1.118807 1 Cl s 150 1.120024 7 Cl s
121 0.996694 6 C s 43 -0.986415 2 C s
171 0.894184 7 Cl dxy 27 -0.881503 1 Cl dxy
172 0.827428 7 Cl dxz 61 -0.808696 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.259054D+00
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.435724 3 C s 76 7.187138 3 C s
51 -3.903529 2 C s 129 -3.909286 6 C s
47 -3.634066 2 C s 125 -3.607556 6 C s
72 -1.936371 3 C s 126 1.274006 6 C px
27 1.248185 1 Cl dxy 93 -1.058952 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.293838D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.836156 2 C s 129 -2.834197 6 C s
22 -1.675939 1 Cl s 166 1.673757 7 Cl s
18 1.355655 1 Cl pz 131 1.284861 6 C py
52 1.032291 2 C px 15 -0.991038 1 Cl pz
174 0.875948 7 Cl dyz 161 -0.821563 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323607D+00
MO Center= 1.1D-01, -1.4D-01, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.548988 2 C s 129 -2.554206 6 C s
83 -1.170116 3 C pz 125 1.161539 6 C s
47 -1.151613 2 C s 82 1.148909 3 C py
99 -0.951279 4 H s 109 0.952967 5 H s
30 0.905993 1 Cl dyz 183 0.864059 8 H s
Vector 151 Occ=0.000000D+00 E= 2.364703D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.102108 6 C s 51 3.056930 2 C s
52 1.985530 2 C px 132 1.418995 6 C pz
131 1.251222 6 C py 185 -1.093432 8 H s
215 1.096212 11 H s 214 1.047325 11 H s
184 -1.041302 8 H s 28 0.993907 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371615D+00
MO Center= 1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.528693 3 C s 80 3.706980 3 C s
51 -3.058553 2 C s 129 -3.035304 6 C s
72 -2.272601 3 C s 47 -1.949022 2 C s
125 -1.942566 6 C s 78 -1.636608 3 C py
95 -1.422062 3 C dzz 93 -1.294085 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414872D+00
MO Center= 5.4D-02, -7.2D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.660361 3 C s 51 -3.323951 2 C s
129 -3.313721 6 C s 76 -2.208665 3 C s
125 1.700496 6 C s 47 1.686889 2 C s
6 -1.224558 1 Cl s 150 -1.224914 7 Cl s
34 -1.064372 1 Cl dxz 28 1.046806 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533708D+00
MO Center= 3.1D-02, -5.7D-02, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.288512 1 Cl s 150 -4.238076 7 Cl s
51 -3.010432 2 C s 47 -2.978827 2 C s
129 2.973045 6 C s 125 2.954414 6 C s
50 1.826727 2 C pz 127 -1.416835 6 C py
185 1.402243 8 H s 215 -1.399180 11 H s
Vector 155 Occ=0.000000D+00 E= 2.548442D+00
MO Center= 1.3D-01, -1.6D-01, -8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.668373 7 Cl s 6 4.620061 1 Cl s
76 -3.538358 3 C s 129 -2.780159 6 C s
51 -2.743756 2 C s 50 1.771020 2 C pz
22 1.428519 1 Cl s 166 1.432922 7 Cl s
127 1.381312 6 C py 35 -1.256204 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.596937D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.356880 2 C s 125 -4.370362 6 C s
6 -2.707231 1 Cl s 150 2.706669 7 Cl s
183 -2.353882 8 H s 213 2.364196 11 H s
78 1.453186 3 C py 79 -1.372213 3 C pz
193 -1.234817 9 H s 203 1.196863 10 H s
Vector 157 Occ=0.000000D+00 E= 2.608685D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.843535 3 C s 193 3.079297 9 H s
203 3.094488 10 H s 80 -2.279959 3 C s
48 1.373587 2 C px 72 -1.164527 3 C s
125 -1.152657 6 C s 47 -1.115745 2 C s
199 1.120527 9 H px 52 -1.052489 2 C px
Vector 158 Occ=0.000000D+00 E= 2.664234D+00
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.400737 3 C s 51 -5.787492 2 C s
129 -5.777941 6 C s 76 -4.675561 3 C s
97 3.064175 4 H s 107 3.064724 5 H s
47 2.963229 2 C s 125 2.966458 6 C s
183 -2.567533 8 H s 213 -2.564070 11 H s
Vector 159 Occ=0.000000D+00 E= 2.717355D+00
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.586678 2 C s 129 -6.582081 6 C s
193 2.701998 9 H s 203 -2.686355 10 H s
125 -2.658146 6 C s 47 2.630492 2 C s
48 2.309073 2 C px 97 -2.312228 4 H s
107 2.319900 5 H s 22 -2.004356 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773765D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.449836 6 C s 51 2.343094 2 C s
47 -2.026424 2 C s 125 -1.943643 6 C s
183 1.931096 8 H s 213 1.892342 11 H s
80 1.432765 3 C s 97 1.385251 4 H s
107 1.385528 5 H s 203 1.297890 10 H s
Vector 161 Occ=0.000000D+00 E= 2.776868D+00
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.783167 2 C s 129 -2.737089 6 C s
125 -2.242191 6 C s 47 2.193297 2 C s
6 -1.996755 1 Cl s 150 1.997270 7 Cl s
79 -1.410317 3 C pz 48 1.247141 2 C px
213 1.172267 11 H s 183 -1.138737 8 H s
Vector 162 Occ=0.000000D+00 E= 2.799620D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.446405 2 C s 129 -3.426143 6 C s
193 3.160346 9 H s 203 -3.158526 10 H s
48 3.055117 2 C px 97 2.580768 4 H s
107 -2.562516 5 H s 47 2.540521 2 C s
125 -2.550253 6 C s 127 2.534663 6 C py
Vector 163 Occ=0.000000D+00 E= 2.905471D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.314173 3 C s 193 -2.074210 9 H s
203 -2.075698 10 H s 47 2.015788 2 C s
125 2.016260 6 C s 51 -1.604967 2 C s
129 -1.606804 6 C s 213 -0.771468 11 H s
183 -0.764423 8 H s 98 -0.668363 4 H s
Vector 164 Occ=0.000000D+00 E= 3.067962D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.243640 8 H s 213 2.237352 11 H s
76 -1.761462 3 C s 128 1.225599 6 C pz
51 1.073610 2 C s 141 1.071141 6 C dxz
129 1.065031 6 C s 49 0.955937 2 C py
62 0.891332 2 C dxy 64 -0.836982 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.072489D+00
MO Center= -3.7D-01, 5.3D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.089387 4 H s 107 -2.096430 5 H s
193 -2.089395 9 H s 203 2.096789 10 H s
79 1.980712 3 C pz 48 -1.509886 2 C px
125 1.462443 6 C s 128 -1.464211 6 C pz
47 -1.446246 2 C s 78 -1.310832 3 C py
Vector 166 Occ=0.000000D+00 E= 3.135054D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.012376 3 C s 125 -3.599898 6 C s
47 -3.576805 2 C s 80 3.402458 3 C s
51 -2.092977 2 C s 129 -2.066921 6 C s
78 -1.531263 3 C py 107 1.508272 5 H s
97 1.496684 4 H s 126 1.324880 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150330D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.579688 2 C pz 47 1.402870 2 C s
125 -1.355035 6 C s 77 1.299899 3 C px
126 1.194100 6 C px 82 -1.077878 3 C py
81 -1.013152 3 C px 128 0.934096 6 C pz
78 0.912283 3 C py 131 0.911916 6 C py
Vector 168 Occ=0.000000D+00 E= 3.177630D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.856572 6 C py 77 -1.427926 3 C px
18 -1.419193 1 Cl pz 50 -1.356879 2 C pz
79 -1.300206 3 C pz 6 -1.283213 1 Cl s
49 -1.274346 2 C py 150 1.273684 7 Cl s
97 -1.260886 4 H s 48 1.247628 2 C px
Vector 169 Occ=0.000000D+00 E= 3.197470D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.950008 3 C s 51 -2.059274 2 C s
129 -2.061217 6 C s 50 -1.744442 2 C pz
46 -1.542930 2 C pz 80 1.550270 3 C s
18 -1.414325 1 Cl pz 124 1.219461 6 C pz
43 -1.204531 2 C s 121 -1.210102 6 C s
Vector 170 Occ=0.000000D+00 E= 3.255346D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.139948 2 C s 125 -4.143486 6 C s
43 -2.546371 2 C s 121 2.545709 6 C s
193 2.542346 9 H s 203 -2.545380 10 H s
61 -2.129050 2 C dxx 183 2.015981 8 H s
213 -2.011405 11 H s 126 1.896555 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280424D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.938840 3 C s 125 -2.355953 6 C s
47 -2.342961 2 C s 129 2.206331 6 C s
51 2.178386 2 C s 80 -2.053001 3 C s
78 -1.472857 3 C py 193 1.311064 9 H s
203 1.307010 10 H s 62 -1.217027 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309748D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.669885 3 C s 51 -2.951030 2 C s
129 -2.901501 6 C s 126 -1.325917 6 C px
72 -1.090856 3 C s 62 1.064322 2 C dxy
94 -1.031437 3 C dyz 48 0.968189 2 C px
76 -0.873737 3 C s 90 -0.868101 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.314547D+00
MO Center= -2.6D-01, 3.8D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.319658 6 C s 51 2.233313 2 C s
47 -1.703275 2 C s 125 1.693235 6 C s
43 0.949275 2 C s 65 -0.947799 2 C dyz
121 -0.940995 6 C s 137 -0.928268 6 C dyz
140 -0.829998 6 C dxy 144 -0.817347 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.350836D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.860694 2 C s 129 -3.846993 6 C s
79 -2.206041 3 C pz 49 -1.621856 2 C py
62 -1.589678 2 C dxy 183 -1.452224 8 H s
213 1.451013 11 H s 78 1.250723 3 C py
193 -1.254624 9 H s 203 1.255163 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392703D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.721442 3 C px 51 3.410667 2 C s
129 -3.407450 6 C s 125 3.107343 6 C s
47 -3.070935 2 C s 81 1.936302 3 C px
78 -1.663901 3 C py 79 -1.590646 3 C pz
94 1.531814 3 C dyz 90 -1.509918 3 C dxx
Vector 176 Occ=0.000000D+00 E= 3.397930D+00
MO Center= -4.5D-01, 6.0D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.564609 2 C s 129 -3.576234 6 C s
183 -2.508964 8 H s 213 2.497002 11 H s
97 -1.935945 4 H s 107 1.928667 5 H s
128 1.907458 6 C pz 48 1.834888 2 C px
124 1.798545 6 C pz 193 1.618326 9 H s
Vector 177 Occ=0.000000D+00 E= 3.401302D+00
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.188441 8 H s 213 2.197825 11 H s
80 2.123119 3 C s 72 -1.666337 3 C s
49 1.573844 2 C py 107 1.575338 5 H s
97 1.560729 4 H s 128 1.557977 6 C pz
129 -1.554064 6 C s 92 -1.532369 3 C dxz
Vector 178 Occ=0.000000D+00 E= 3.414004D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.197578 3 C s 47 -1.786696 2 C s
80 1.734337 3 C s 125 -1.732560 6 C s
126 1.603434 6 C px 92 1.534176 3 C dxz
94 1.509910 3 C dyz 65 -1.180640 2 C dyz
50 -1.166407 2 C pz 143 -1.076561 6 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489011D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.590243 3 C s 72 2.524216 3 C s
97 -2.521160 4 H s 107 -2.501821 5 H s
47 -2.084036 2 C s 125 -2.087430 6 C s
92 -1.888630 3 C dxz 126 1.890399 6 C px
93 1.796784 3 C dyy 193 -1.674075 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503155D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.807328 3 C dxy 85 -1.426362 3 C dxy
80 1.221856 3 C s 63 1.176804 2 C dxz
140 1.117723 6 C dxy 94 -0.920900 3 C dyz
92 0.830271 3 C dxz 88 0.815893 3 C dyz
65 -0.788863 2 C dyz 47 -0.774062 2 C s
Vector 181 Occ=0.000000D+00 E= 3.559570D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.610652 4 H s 107 -3.613217 5 H s
51 3.224777 2 C s 129 -3.229640 6 C s
75 2.451516 3 C pz 47 -2.227284 2 C s
125 2.234706 6 C s 92 -2.147470 3 C dxz
93 -1.922224 3 C dyy 79 1.820282 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581672D+00
MO Center= -2.4D-01, 3.7D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.022531 2 C s 129 -2.962608 6 C s
47 -2.222604 2 C s 125 2.049752 6 C s
203 -1.635144 10 H s 63 -1.600063 2 C dxz
143 1.501514 6 C dyz 141 1.443471 6 C dxz
140 1.354554 6 C dxy 193 1.263655 9 H s
Vector 183 Occ=0.000000D+00 E= 3.586514D+00
MO Center= -3.8D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.799907 9 H s 203 2.615069 10 H s
95 -2.384603 3 C dzz 76 2.104606 3 C s
61 -2.089063 2 C dxx 94 2.017683 3 C dyz
72 -1.888276 3 C s 213 -1.831402 11 H s
183 -1.711760 8 H s 48 1.621911 2 C px
Vector 184 Occ=0.000000D+00 E= 3.679707D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.575356 3 C s 51 -4.762224 2 C s
129 -4.745965 6 C s 98 -1.157724 4 H s
108 -1.155728 5 H s 122 -1.110122 6 C px
130 1.012270 6 C px 91 -0.967965 3 C dxy
74 0.921438 3 C py 126 -0.883157 6 C px
Vector 185 Occ=0.000000D+00 E= 3.725545D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.226686 6 C s 51 2.212308 2 C s
48 1.266097 2 C px 52 1.253218 2 C px
125 -1.163455 6 C s 47 1.155019 2 C s
128 1.130031 6 C pz 6 -0.986504 1 Cl s
150 0.985966 7 Cl s 79 -0.969040 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.778076D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.276528 3 C s 129 -1.949223 6 C s
51 -1.935679 2 C s 76 1.663135 3 C s
125 -0.942207 6 C s 47 -0.924819 2 C s
22 0.578160 1 Cl s 57 -0.580921 2 C dxz
166 0.580016 7 Cl s 48 -0.566523 2 C px
Vector 187 Occ=0.000000D+00 E= 3.786556D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.939489 2 C s 125 -0.922317 6 C s
141 -0.682522 6 C dxz 62 0.650564 2 C dxy
79 -0.587211 3 C pz 129 0.538069 6 C s
51 -0.515925 2 C s 183 0.511077 8 H s
213 -0.513276 11 H s 140 -0.503594 6 C dxy
Vector 188 Occ=0.000000D+00 E= 3.829123D+00
MO Center= -6.3D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.341708 3 C s 51 -2.599618 2 C s
129 -2.596527 6 C s 76 -1.768246 3 C s
78 1.154364 3 C py 97 -1.142659 4 H s
107 -1.141600 5 H s 72 1.076691 3 C s
108 -0.935921 5 H s 95 0.927515 3 C dzz
Vector 189 Occ=0.000000D+00 E= 3.847382D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.381014 3 C pz 193 -1.218083 9 H s
203 1.217871 10 H s 79 1.083112 3 C pz
98 1.084194 4 H s 108 -1.071846 5 H s
78 -1.046012 3 C py 61 0.973819 2 C dxx
43 0.894347 2 C s 121 -0.895346 6 C s
Vector 190 Occ=0.000000D+00 E= 3.882815D+00
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.370239 3 C s 129 -2.026981 6 C s
51 -2.016483 2 C s 82 -0.691869 3 C py
97 -0.673777 4 H s 107 -0.668906 5 H s
6 -0.605842 1 Cl s 128 0.606185 6 C pz
150 -0.607157 7 Cl s 72 0.595771 3 C s
Vector 191 Occ=0.000000D+00 E= 3.924117D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.060904 2 C s 129 -3.049636 6 C s
79 -1.581124 3 C pz 49 -1.126404 2 C py
6 1.004878 1 Cl s 150 -1.002377 7 Cl s
47 -0.925188 2 C s 125 0.906388 6 C s
81 0.859282 3 C px 126 -0.851604 6 C px
Vector 192 Occ=0.000000D+00 E= 3.950658D+00
MO Center= -3.6D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.487221 2 C s 129 -2.452122 6 C s
50 -1.161924 2 C pz 127 0.954947 6 C py
81 0.847679 3 C px 82 0.817308 3 C py
77 -0.782013 3 C px 191 0.660893 8 H pz
130 0.645901 6 C px 98 -0.622624 4 H s
Vector 193 Occ=0.000000D+00 E= 3.955028D+00
MO Center= -2.6D-01, 4.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.392817 3 C s 50 -1.416316 2 C pz
72 -1.261218 3 C s 80 1.202924 3 C s
47 -1.059838 2 C s 125 -1.054719 6 C s
127 -1.014826 6 C py 150 -0.976685 7 Cl s
6 -0.965887 1 Cl s 93 -0.917166 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.032344D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.342190 2 C s 129 -3.347954 6 C s
193 -1.199844 9 H s 203 1.202010 10 H s
22 -1.175047 1 Cl s 166 1.178683 7 Cl s
77 -1.161511 3 C px 122 -1.045441 6 C px
209 -0.753920 10 H px 103 0.733026 4 H px
Vector 195 Occ=0.000000D+00 E= 4.053555D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.532930 3 C s 47 -2.874990 2 C s
125 -2.855667 6 C s 80 2.651701 3 C s
78 -1.399821 3 C py 72 -1.287532 3 C s
48 -1.171621 2 C px 51 -1.121171 2 C s
126 1.100803 6 C px 129 -1.082998 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089153D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.435534 2 C s 129 -4.436455 6 C s
22 -2.081535 1 Cl s 166 2.082143 7 Cl s
47 1.655919 2 C s 125 -1.662141 6 C s
6 1.142257 1 Cl s 150 -1.144154 7 Cl s
73 -1.103632 3 C px 184 -1.035442 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138589D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.806212 3 C s 76 2.517824 3 C s
72 -1.387120 3 C s 78 -1.321482 3 C py
95 -1.143660 3 C dzz 77 0.965027 3 C px
61 -0.928082 2 C dxx 126 -0.929594 6 C px
47 0.922616 2 C s 125 0.921176 6 C s
Vector 198 Occ=0.000000D+00 E= 4.321649D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.685752 1 Cl s 150 5.705127 7 Cl s
51 4.126353 2 C s 129 4.129884 6 C s
22 -3.980337 1 Cl s 166 -3.986956 7 Cl s
5 2.736398 1 Cl s 149 2.746005 7 Cl s
37 -2.197889 1 Cl dzz 179 -2.148977 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.400068D+00
MO Center= 1.9D-01, -2.7D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.685137 1 Cl s 150 -8.553608 7 Cl s
5 4.726763 1 Cl s 149 -4.656337 7 Cl s
32 -3.252914 1 Cl dxx 35 -3.235536 1 Cl dyy
176 3.198942 7 Cl dxx 37 -3.159127 1 Cl dzz
179 3.144475 7 Cl dyy 181 3.158030 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.410214D+00
MO Center= 1.1D-02, 5.4D-03, 2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.853040 7 Cl s 6 6.699271 1 Cl s
149 3.618784 7 Cl s 5 3.535586 1 Cl s
176 -2.561619 7 Cl dxx 32 -2.521997 1 Cl dxx
35 -2.517730 1 Cl dyy 181 -2.518491 7 Cl dzz
179 -2.493350 7 Cl dyy 37 -2.364423 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.643239D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.560577 6 C s 51 5.531561 2 C s
22 -1.975252 1 Cl s 166 1.978761 7 Cl s
73 1.405279 3 C px 122 1.138324 6 C px
184 -0.998442 8 H s 214 1.002492 11 H s
77 0.981855 3 C px 45 0.975751 2 C py
Vector 202 Occ=0.000000D+00 E= 4.734490D+00
MO Center= -4.9D-01, 6.6D-01, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.725328 3 C s 51 -3.709487 2 C s
129 -3.680240 6 C s 76 -1.902511 3 C s
72 1.485995 3 C s 47 1.397858 2 C s
125 1.400557 6 C s 90 1.178418 3 C dxx
93 1.014672 3 C dyy 95 0.952693 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.865238D+00
MO Center= -5.1D-01, 1.1D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.267930 6 C s 51 -1.980520 2 C s
52 -1.502891 2 C px 184 0.987318 8 H s
131 -0.956398 6 C py 183 -0.879564 8 H s
214 -0.848060 11 H s 132 -0.820897 6 C pz
44 0.796046 2 C px 213 0.782944 11 H s
Vector 204 Occ=0.000000D+00 E= 4.866330D+00
MO Center= -5.1D-02, 6.5D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.602730 3 C s 51 -1.454967 2 C s
76 -1.190722 3 C s 72 1.091809 3 C s
44 -0.994374 2 C px 203 -0.975132 10 H s
129 -0.926863 6 C s 193 -0.916727 9 H s
95 0.899686 3 C dzz 124 0.829835 6 C pz
Vector 205 Occ=0.000000D+00 E= 4.924521D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.350682 2 C s 129 -2.360032 6 C s
82 1.236260 3 C py 75 1.224366 3 C pz
97 1.115163 4 H s 107 -1.115637 5 H s
83 -1.076552 3 C pz 98 -1.043474 4 H s
108 1.042299 5 H s 74 -0.893063 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592047D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.408890 2 C s 125 -6.387498 6 C s
43 4.218706 2 C s 121 -4.190542 6 C s
55 -2.266583 2 C dxx 58 -2.273708 2 C dyy
60 -2.277782 2 C dzz 136 2.264315 6 C dyy
138 2.264326 6 C dzz 133 2.250044 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.600632D+00
MO Center= -3.4D-01, 4.9D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.158484 6 C s 47 4.106668 2 C s
121 4.063877 6 C s 43 4.029829 2 C s
76 3.627369 3 C s 72 3.338110 3 C s
133 -2.017268 6 C dxx 136 -1.990904 6 C dyy
55 -1.976545 2 C dxx 58 -1.985876 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.676770D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.704364 3 C s 72 5.011667 3 C s
47 -4.191732 2 C s 125 -4.173243 6 C s
87 -2.769035 3 C dyy 89 -2.774668 3 C dzz
84 -2.738236 3 C dxx 95 -2.635979 3 C dzz
93 -2.575243 3 C dyy 90 -2.498481 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416482D+01
MO Center= 2.4D-01, -3.1D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.805814 7 Cl s 6 3.777823 1 Cl s
149 3.417601 7 Cl s 5 3.392376 1 Cl s
147 -2.230824 7 Cl s 3 -2.214571 1 Cl s
170 -1.863608 7 Cl dxx 173 -1.863723 7 Cl dyy
175 -1.864558 7 Cl dzz 26 -1.848544 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417568D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.798572 1 Cl s 150 -3.771151 7 Cl s
5 3.468955 1 Cl s 149 -3.443993 7 Cl s
3 -2.230923 1 Cl s 147 2.214671 7 Cl s
26 -1.870849 1 Cl dxx 29 -1.872737 1 Cl dyy
31 -1.876174 1 Cl dzz 170 1.858329 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583000D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.132851 1 Cl py 8 2.116056 1 Cl py
156 2.067065 7 Cl pz 153 2.050883 7 Cl pz
14 -1.521098 1 Cl py 159 -1.475300 7 Cl pz
10 -1.171346 1 Cl px 7 -1.162163 1 Cl px
154 -1.011771 7 Cl px 151 -1.003725 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585892D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.369570 1 Cl py 8 2.351415 1 Cl py
156 -1.840625 7 Cl pz 153 -1.826590 7 Cl pz
14 -1.692062 1 Cl py 154 1.501183 7 Cl px
151 1.489623 7 Cl px 159 1.314774 7 Cl pz
157 -1.071582 7 Cl px 17 0.928200 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598233D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.363586 1 Cl px 7 2.348205 1 Cl px
13 -1.704909 1 Cl px 154 1.637205 7 Cl px
151 1.626422 7 Cl px 155 1.625277 7 Cl py
152 1.614819 7 Cl py 157 -1.179955 7 Cl px
158 -1.173593 7 Cl py 129 1.149191 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601241D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.205653 3 C s 10 2.112664 1 Cl px
7 2.099410 1 Cl px 154 -2.038666 7 Cl px
151 -2.025747 7 Cl px 13 -1.526231 1 Cl px
157 1.471299 7 Cl px 155 -1.282892 7 Cl py
152 -1.274935 7 Cl py 11 1.185448 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695762D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487789 1 Cl pz 12 2.481042 1 Cl pz
152 1.966509 7 Cl py 155 1.961076 7 Cl py
15 -1.945269 1 Cl pz 158 -1.539095 7 Cl py
18 1.462726 1 Cl pz 153 -1.268666 7 Cl pz
156 -1.265122 7 Cl pz 76 -1.227276 3 C s
Vector 216 Occ=0.000000D+00 E= 2.726011D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537639 1 Cl pz 12 2.524950 1 Cl pz
47 -2.210846 2 C s 125 2.210835 6 C s
15 -2.010794 1 Cl pz 152 -1.822026 7 Cl py
155 -1.812610 7 Cl py 18 1.548976 1 Cl pz
158 1.447692 7 Cl py 153 1.425662 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.477030D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.949441 3 C s 47 3.935586 2 C s
125 3.945659 6 C s 72 3.790517 3 C s
43 3.311784 2 C s 121 3.316152 6 C s
68 -2.889591 3 C s 39 -2.439109 2 C s
117 -2.443210 6 C s 80 -2.109038 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495189D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.545208 2 C s 125 -7.545577 6 C s
43 3.527205 2 C s 121 -3.524206 6 C s
39 -3.191354 2 C s 117 3.190005 6 C s
61 -2.456849 2 C dxx 142 2.404026 6 C dyy
66 -2.272192 2 C dzz 144 2.244289 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549033D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.687086 3 C s 47 -5.910095 2 C s
125 -5.902123 6 C s 72 3.567850 3 C s
68 -3.502780 3 C s 95 -2.710799 3 C dzz
93 -2.634714 3 C dyy 80 2.614052 3 C s
90 -2.562424 3 C dxx 87 -2.146986 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211412D+02
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.406202 7 Cl s 2 1.392493 1 Cl s
147 -1.254700 7 Cl s 3 -1.242465 1 Cl s
145 -1.105118 7 Cl s 1 -1.094345 1 Cl s
150 0.857699 7 Cl s 6 0.849313 1 Cl s
149 0.765345 7 Cl s 5 0.757784 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211501D+02
MO Center= 2.2D-01, -3.1D-01, -2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.406271 1 Cl s 146 -1.392564 7 Cl s
3 -1.255044 1 Cl s 147 1.242813 7 Cl s
1 -1.105132 1 Cl s 145 1.094360 7 Cl s
6 0.854024 1 Cl s 150 -0.845726 7 Cl s
5 0.776717 1 Cl s 149 -0.769243 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.974 0.972 0.975
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.972 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.983 0.991 0.979 0.877 0.869 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.996 0.997 1.000 0.998 0.997 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.861 0.860 0.987 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.986 0.988 0.895 0.899 0.999 0.996 0.995 0.994
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.987 0.987 0.998 1.000 0.992 0.989 0.989 0.957 0.783 0.699
alpha 71 72 73 74 75 76 77 78 79 80
beta 71 69 73 74 75 76 77 78 79 81
overlap 0.732 0.705 0.989 0.991 0.987 0.992 0.979 0.988 0.990 0.980
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.994 0.998 0.983 0.995 0.994 0.997 0.994 0.999 0.999 0.987
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.987 0.999 0.999 0.999 0.999 0.999 0.997 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.997 0.999 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.999 1.000 1.000 1.000 1.000 0.989 0.990 0.999 0.984 0.984
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.998 0.966 0.967 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.988 0.988 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01300547 y = 0.01936211 z = 0.01257137
moments of inertia (a.u.)
------------------
960.239332032294 83.901386931782 -491.556833180125
83.901386931782 1306.131442479023 52.953976800438
-491.556833180125 52.953976800438 639.105442790415
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.385464 1.547951 1.781333 -3.714748
1 0 1 0 0.529321 -2.162883 -2.478985 5.171188
1 0 0 1 0.341910 -1.394741 -1.597236 3.333888
2 2 0 0 -24.097617 -146.467631 -140.464931 262.834945
2 1 1 0 0.415179 19.233138 18.282755 -37.100715
2 1 0 1 2.680172 -120.448310 -114.977797 238.106280
2 0 2 0 -27.072290 -59.094611 -56.758232 88.780552
2 0 1 1 0.521533 10.227261 9.353944 -19.059672
2 0 0 2 -24.809583 -219.071909 -209.040590 403.302916
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.692882 -0.026474 -3.661127 -0.000006 -0.000112 0.000498
2 C -2.452627 -0.307638 -0.424459 -0.000436 -0.000763 -0.000039
3 C -1.294284 1.772358 1.141710 -0.000521 0.000750 0.000500
4 H -1.776697 3.620198 0.354087 0.000119 -0.000031 -0.000614
5 H -2.081062 1.664874 3.048818 0.000258 -0.000465 0.000293
6 C 1.545861 1.549745 1.224756 0.000768 0.000322 -0.000239
7 Cl 2.555773 -1.150295 2.903492 -0.000176 0.000336 -0.000367
8 H -1.687098 -2.170957 0.138064 0.000304 0.000094 -0.000283
9 H -4.509696 -0.475249 -0.323886 0.000004 0.000442 -0.000219
10 H 2.554641 3.154950 2.045627 -0.000254 -0.000199 0.000385
11 H 2.322326 1.295665 -0.701075 -0.000060 -0.000373 0.000085
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 17.02 |
----------------------------------------
| WALL | 0.04 | 21.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -1037.57636726 -5.6D-05 0.00051 0.00016 0.01567 0.03104 1295.8
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76560 -0.00049
2 Stretch 2 3 1.50802 0.00033
3 Stretch 2 8 1.10678 -0.00005
4 Stretch 2 9 1.09346 -0.00005
5 Stretch 3 4 1.09318 0.00018
6 Stretch 3 5 1.09319 0.00020
7 Stretch 3 6 1.50819 0.00027
8 Stretch 6 7 1.76529 -0.00051
9 Stretch 6 10 1.09325 -0.00013
10 Stretch 6 11 1.10702 -0.00006
11 Bend 1 2 3 112.27633 -0.00003
12 Bend 1 2 8 104.63364 -0.00009
13 Bend 1 2 9 106.30420 0.00003
14 Bend 2 3 4 110.39057 -0.00009
15 Bend 2 3 5 108.33521 -0.00003
16 Bend 2 3 6 111.34985 0.00008
17 Bend 3 2 8 110.71169 0.00004
18 Bend 3 2 9 115.91934 -0.00011
19 Bend 3 6 7 112.30696 -0.00006
20 Bend 3 6 10 115.94308 -0.00010
21 Bend 3 6 11 110.64258 0.00004
22 Bend 4 3 5 108.03360 0.00018
23 Bend 4 3 6 108.28145 -0.00004
24 Bend 5 3 6 110.39957 -0.00010
25 Bend 7 6 10 106.32606 0.00004
26 Bend 7 6 11 104.63133 -0.00008
27 Bend 8 2 9 106.20173 0.00018
28 Bend 10 6 11 106.19531 0.00016
29 Torsion 1 2 3 4 52.82346 -0.00003
30 Torsion 1 2 3 5 170.93034 0.00011
31 Torsion 1 2 3 6 -67.48192 0.00003
32 Torsion 2 3 6 7 -67.53043 0.00003
33 Torsion 2 3 6 10 169.95664 0.00010
34 Torsion 2 3 6 11 48.97753 -0.00008
35 Torsion 4 3 2 8 169.35979 -0.00014
36 Torsion 4 3 2 9 -69.61506 0.00005
37 Torsion 4 3 6 7 170.92863 0.00012
38 Torsion 4 3 6 10 48.41570 0.00019
39 Torsion 4 3 6 11 -72.56341 0.00001
40 Torsion 5 3 2 8 -72.53332 0.00000
41 Torsion 5 3 2 9 48.49182 0.00019
42 Torsion 5 3 6 7 52.84874 -0.00002
43 Torsion 5 3 6 10 -69.66419 0.00005
44 Torsion 5 3 6 11 169.35670 -0.00013
45 Torsion 6 3 2 8 49.05442 -0.00009
46 Torsion 6 3 2 9 170.07956 0.00010
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1238.8
Time prior to 1st pass: 1238.8
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763718879 -1.32D+03 2.44D-05 6.04D-06 1249.1
2.69D-05 5.87D-06
d= 0,ls=0.0,diis 2 -1037.5763772179 -5.33D-06 3.24D-06 1.55D-07 1260.7
6.17D-06 1.64D-07
d= 0,ls=0.0,diis 3 -1037.5763773665 -1.49D-07 1.73D-06 1.19D-07 1272.2
2.27D-06 1.17D-07
Total DFT energy = -1037.576377366491
One electron energy = -1968.208701550870
Coulomb energy = 727.005611545537
Exchange-Corr. energy = -74.218836300891
Nuclear repulsion energy = 277.845548939733
Numeric. integr. density = 56.999974714958
Total iterative time = 33.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019738D+02
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050200D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565101 6 C s 117 0.455295 6 C s
125 0.058695 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050189D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565101 2 C s 39 0.455294 2 C s
47 0.058617 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044538D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455099 3 C s
76 0.064928 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780979D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780919D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515690D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.883605 7 Cl pz 152 0.849431 7 Cl py
156 0.237213 7 Cl pz 155 0.228047 7 Cl py
151 -0.118655 7 Cl px 159 0.038166 7 Cl pz
158 0.036869 7 Cl py 154 -0.031857 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515630D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.015521 1 Cl px 8 -0.685569 1 Cl py
10 0.272633 1 Cl px 11 -0.184050 1 Cl py
9 -0.122794 1 Cl pz 13 0.043980 1 Cl px
12 -0.032973 1 Cl pz 14 -0.029649 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515242D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.841528 7 Cl pz 152 0.825617 7 Cl py
151 -0.354681 7 Cl px 156 -0.225935 7 Cl pz
155 0.221671 7 Cl py 154 -0.095229 7 Cl px
159 -0.036697 7 Cl pz 158 0.036193 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515181D+00
MO Center= -9.0D-01, -1.1D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.199275 1 Cl pz 12 0.321990 1 Cl pz
8 -0.275158 1 Cl py 11 -0.073872 1 Cl py
15 0.052445 1 Cl pz 7 -0.040548 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505646D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173479 7 Cl px 152 0.335751 7 Cl py
154 0.314972 7 Cl px 153 -0.165190 7 Cl pz
155 0.090119 7 Cl py 157 0.050235 7 Cl px
156 -0.044338 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505588D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.985453 1 Cl py 7 0.695447 1 Cl px
11 0.264504 1 Cl py 9 0.249609 1 Cl pz
10 0.186665 1 Cl px 12 0.066997 1 Cl pz
14 0.042185 1 Cl py 13 0.029774 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138801D+00
MO Center= -9.2D-03, 2.0D-02, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.397098 7 Cl s 5 0.395115 1 Cl s
148 -0.215632 7 Cl s 4 -0.214556 1 Cl s
43 0.192196 2 C s 121 0.192987 6 C s
72 0.143131 3 C s 150 0.118223 7 Cl s
6 0.117596 1 Cl s 3 -0.115571 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115927D+00
MO Center= 1.0D-01, -1.4D-01, -9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468429 1 Cl s 149 -0.466911 7 Cl s
4 -0.254767 1 Cl s 148 0.253942 7 Cl s
43 0.160291 2 C s 121 -0.159380 6 C s
6 0.149527 1 Cl s 150 -0.149074 7 Cl s
3 -0.137269 1 Cl s 147 0.136821 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005247D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329953 1 Cl s 149 0.329689 7 Cl s
72 -0.327454 3 C s 4 -0.177605 1 Cl s
148 -0.177459 7 Cl s 43 -0.169348 2 C s
121 -0.169511 6 C s 6 0.119750 1 Cl s
150 0.119638 7 Cl s 68 0.118608 3 C s
Vector 17 Occ=1.000000D+00 E=-9.114701D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315808 2 C s 121 -0.315793 6 C s
5 -0.247985 1 Cl s 149 0.248111 7 Cl s
4 0.133569 1 Cl s 148 -0.133628 7 Cl s
6 -0.108048 1 Cl s 150 0.108071 7 Cl s
39 -0.104528 2 C s 117 0.104515 6 C s
Vector 18 Occ=1.000000D+00 E=-8.266913D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267858 3 C s 43 -0.207652 2 C s
121 -0.207479 6 C s 5 0.160486 1 Cl s
149 0.160442 7 Cl s 76 0.136821 3 C s
122 -0.098656 6 C px 18 -0.094604 1 Cl pz
68 -0.094537 3 C s 45 0.093680 2 C py
Vector 19 Occ=1.000000D+00 E=-7.254169D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183315 2 C px 80 -0.179478 3 C s
193 -0.146624 9 H s 203 -0.146691 10 H s
16 0.130909 1 Cl px 40 0.126142 2 C px
124 -0.116937 6 C pz 123 -0.114176 6 C py
48 0.104526 2 C px 192 -0.096794 9 H s
Vector 20 Occ=1.000000D+00 E=-7.145654D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159434 3 C pz 124 0.143322 6 C pz
45 -0.139092 2 C py 18 -0.138209 1 Cl pz
51 0.137081 2 C s 129 -0.136731 6 C s
160 -0.123630 7 Cl px 161 0.120551 7 Cl py
183 0.119748 8 H s 213 -0.119517 11 H s
Vector 21 Occ=1.000000D+00 E=-6.762862D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206834 1 Cl pz 162 0.197371 7 Cl pz
123 0.159076 6 C py 9 -0.130702 1 Cl pz
73 0.125767 3 C px 46 -0.124554 2 C pz
161 -0.124314 7 Cl py 153 -0.122549 7 Cl pz
6 -0.115733 1 Cl s 127 0.115926 6 C py
Vector 22 Occ=1.000000D+00 E=-6.575564D-01
MO Center= 3.9D-02, -5.3D-02, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.249803 1 Cl pz 161 0.247858 7 Cl py
9 -0.156492 1 Cl pz 152 -0.154056 7 Cl py
124 0.139978 6 C pz 160 -0.135708 7 Cl px
46 -0.128977 2 C pz 45 0.125381 2 C py
15 0.114373 1 Cl pz 158 0.112474 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.343776D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214796 1 Cl px 44 0.169762 2 C px
122 0.169992 6 C px 73 -0.153177 3 C px
161 0.147161 7 Cl py 48 0.131837 2 C px
7 -0.130602 1 Cl px 160 0.129776 7 Cl px
40 0.112533 2 C px 193 -0.112010 9 H s
Vector 24 Occ=1.000000D+00 E=-6.165275D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250440 7 Cl pz 17 0.203964 1 Cl py
18 -0.167731 1 Cl pz 153 -0.152726 7 Cl pz
74 -0.144757 3 C py 8 -0.123411 1 Cl py
97 -0.120585 4 H s 107 -0.120671 5 H s
159 0.112821 7 Cl pz 165 0.110825 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.850634D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198990 7 Cl py 18 0.191307 1 Cl pz
75 0.186597 3 C pz 97 -0.175425 4 H s
107 0.175207 5 H s 51 -0.152826 2 C s
129 0.152634 6 C s 74 -0.145365 3 C py
79 0.140769 3 C pz 71 0.129156 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.589953D-01
MO Center= 1.0D-01, -1.4D-01, -9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329542 7 Cl pz 16 0.275147 1 Cl px
17 -0.249373 1 Cl py 153 -0.196216 7 Cl pz
165 0.187827 7 Cl pz 161 0.175123 7 Cl py
7 -0.162687 1 Cl px 19 0.160820 1 Cl px
8 0.147721 1 Cl py 159 0.147360 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.467140D-01
MO Center= 1.6D-01, -2.0D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.509982 3 C s 16 -0.353811 1 Cl px
160 0.336850 7 Cl px 7 0.210880 1 Cl px
19 -0.211220 1 Cl px 151 -0.200950 7 Cl px
163 0.199807 7 Cl px 161 0.188200 7 Cl py
17 -0.164224 1 Cl py 13 -0.158470 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.403727D-01
MO Center= 2.1D-02, -3.2D-02, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.318602 1 Cl py 162 0.269888 7 Cl pz
8 -0.187637 1 Cl py 20 0.186144 1 Cl py
160 -0.183540 7 Cl px 153 -0.158302 7 Cl pz
165 0.155752 7 Cl pz 16 -0.147291 1 Cl px
14 0.140749 1 Cl py 161 0.128618 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321836D-01
MO Center= 7.1D-02, -9.9D-02, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362536 7 Cl px 17 0.312979 1 Cl py
163 0.218714 7 Cl px 151 -0.215762 7 Cl px
16 0.212285 1 Cl px 20 0.188028 1 Cl py
8 -0.185698 1 Cl py 157 0.162301 7 Cl px
14 0.139487 1 Cl py 19 0.131063 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769800D-01
MO Center= -8.8D-03, 1.7D-03, -6.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.595098 2 C s 129 1.588643 6 C s
22 -1.120917 1 Cl s 166 -1.115125 7 Cl s
80 -1.010955 3 C s 47 0.739818 2 C s
125 0.737120 6 C s 54 -0.491268 2 C pz
131 -0.434957 6 C py 21 -0.409904 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.701482D-01
MO Center= 3.4D-03, 7.7D-03, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.054317 6 C s 51 -1.040680 2 C s
166 -1.013236 7 Cl s 22 1.003139 1 Cl s
54 0.493872 2 C pz 25 0.381357 1 Cl pz
21 0.371233 1 Cl pz 125 0.362786 6 C s
131 -0.363394 6 C py 47 -0.356551 2 C s
Vector 32 Occ=0.000000D+00 E=-1.453135D-01
MO Center= -8.2D-02, 1.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.325196 3 C s 76 0.871972 3 C s
185 -0.760681 8 H s 215 -0.761711 11 H s
53 -0.534042 2 C py 195 -0.493004 9 H s
205 -0.494486 10 H s 130 0.438098 6 C px
166 0.436572 7 Cl s 22 0.434152 1 Cl s
Vector 33 Occ=0.000000D+00 E=-1.192999D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.176663 3 C s 215 1.167914 11 H s
129 -1.134569 6 C s 185 1.126321 8 H s
51 -1.093275 2 C s 109 -0.738913 5 H s
99 -0.687155 4 H s 195 -0.655896 9 H s
76 0.613750 3 C s 205 -0.616288 10 H s
Vector 34 Occ=0.000000D+00 E=-1.188397D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.030584 4 H s 109 -0.994695 5 H s
51 0.840032 2 C s 185 -0.804425 8 H s
129 -0.775049 6 C s 205 0.759628 10 H s
215 0.743148 11 H s 195 -0.726693 9 H s
83 0.696358 3 C pz 98 0.419529 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062906D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.468844 6 C py 195 1.453852 9 H s
205 -1.452573 10 H s 99 1.312377 4 H s
109 -1.315400 5 H s 82 -1.148561 3 C py
54 -1.063223 2 C pz 81 -1.020577 3 C px
52 1.015415 2 C px 22 -0.785401 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.775232D-02
MO Center= -5.7D-01, 7.9D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.272677 3 C s 195 1.935503 9 H s
205 1.939388 10 H s 99 -1.457853 4 H s
109 -1.457243 5 H s 129 -1.220239 6 C s
51 -1.208767 2 C s 131 -0.830053 6 C py
52 0.815717 2 C px 215 -0.815496 11 H s
Vector 37 Occ=0.000000D+00 E=-8.524637D-02
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.875248 3 C s 51 -10.675359 2 C s
129 -10.686376 6 C s 82 -2.998488 3 C py
130 2.946316 6 C px 76 2.268545 3 C s
52 -2.229361 2 C px 53 -2.182831 2 C py
81 2.188658 3 C px 83 -1.924296 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.710521D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.318055 8 H s 215 -2.318272 11 H s
99 1.284531 4 H s 109 -1.284171 5 H s
195 -1.214161 9 H s 205 1.211390 10 H s
132 -1.037654 6 C pz 54 -0.978189 2 C pz
22 -0.800060 1 Cl s 166 0.790130 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.225549D-02
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.264639 2 C s 129 -5.238341 6 C s
130 2.780478 6 C px 53 2.262583 2 C py
52 1.932261 2 C px 83 1.865052 3 C pz
99 1.529449 4 H s 109 -1.527272 5 H s
22 -1.386460 1 Cl s 166 1.383183 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.290989D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.569889 3 C s 22 2.481399 1 Cl s
166 2.489296 7 Cl s 129 -1.957283 6 C s
51 -1.946867 2 C s 54 1.532295 2 C pz
82 1.369717 3 C py 131 1.340297 6 C py
25 1.133150 1 Cl pz 81 -1.005678 3 C px
Vector 41 Occ=0.000000D+00 E=-4.198098D-02
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.039792 2 C s 129 -5.036843 6 C s
22 -2.607446 1 Cl s 166 2.581518 7 Cl s
99 -2.389147 4 H s 109 2.389814 5 H s
215 2.008721 11 H s 131 1.997991 6 C py
185 -2.007268 8 H s 52 1.869976 2 C px
Vector 42 Occ=0.000000D+00 E=-3.438594D-02
MO Center= 5.7D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.847241 3 C s 166 -1.693790 7 Cl s
22 -1.670981 1 Cl s 51 -1.427356 2 C s
25 -1.404252 1 Cl pz 129 -1.330820 6 C s
167 1.308421 7 Cl px 195 0.961537 9 H s
205 0.957780 10 H s 52 0.833886 2 C px
Vector 43 Occ=0.000000D+00 E=-2.874270D-02
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.757176 3 C s 51 -8.770699 2 C s
129 -8.734404 6 C s 130 3.534381 6 C px
82 -2.571395 3 C py 54 -2.302046 2 C pz
52 -2.153780 2 C px 53 -1.946398 2 C py
81 1.869076 3 C px 76 1.731946 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772011D-02
MO Center= 3.4D-01, -4.7D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.517549 2 C s 129 -10.540812 6 C s
81 4.774466 3 C px 53 3.418446 2 C py
130 3.406979 6 C px 83 2.440174 3 C pz
82 1.908047 3 C py 54 1.607808 2 C pz
25 -1.321186 1 Cl pz 132 -1.267786 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.603053D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.420321 3 C s 51 -1.734384 2 C s
129 -1.741412 6 C s 76 -1.682141 3 C s
166 1.523728 7 Cl s 22 1.507436 1 Cl s
82 -1.321022 3 C py 131 1.214535 6 C py
195 -1.149231 9 H s 205 -1.153949 10 H s
Vector 46 Occ=0.000000D+00 E=-1.234271D-02
MO Center= -1.4D-02, 2.5D-02, 7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.448199 6 C py 52 1.388039 2 C px
81 -1.369843 3 C px 169 -1.316542 7 Cl pz
82 -1.220888 3 C py 23 -1.148711 1 Cl px
24 0.903362 1 Cl py 51 -0.792470 2 C s
132 0.766171 6 C pz 168 -0.683156 7 Cl py
Vector 47 Occ=0.000000D+00 E=-1.106933D-02
MO Center= -1.7D-01, 2.1D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.289827 2 C s 129 -3.696054 6 C s
53 2.895191 2 C py 132 -2.601437 6 C pz
22 -2.049972 1 Cl s 166 2.013489 7 Cl s
83 1.667924 3 C pz 80 -1.548414 3 C s
81 1.479777 3 C px 54 -1.422831 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.055896D-02
MO Center= 1.0D-02, 1.6D-02, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.264408 3 C s 129 -9.793144 6 C s
51 -9.065360 2 C s 82 -2.026419 3 C py
81 1.650075 3 C px 205 1.635805 10 H s
99 -1.564286 4 H s 195 1.547325 9 H s
109 -1.373289 5 H s 130 1.203730 6 C px
Vector 49 Occ=0.000000D+00 E= 6.528929D-03
MO Center= -2.6D-01, 3.7D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.451050 6 C s 51 14.262244 2 C s
83 4.033196 3 C pz 81 3.764339 3 C px
22 -3.591058 1 Cl s 166 3.604651 7 Cl s
215 2.919450 11 H s 185 -2.860501 8 H s
99 2.550695 4 H s 109 -2.559319 5 H s
Vector 50 Occ=0.000000D+00 E= 7.511738D-03
MO Center= -3.2D-01, 4.2D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.515611 2 C s 129 10.275130 6 C s
80 -8.149118 3 C s 82 3.215010 3 C py
132 -2.728513 6 C pz 185 -2.435225 8 H s
215 -2.397034 11 H s 81 -2.315031 3 C px
83 2.109428 3 C pz 52 2.016914 2 C px
Vector 51 Occ=0.000000D+00 E= 1.167183D-02
MO Center= -7.7D-01, 1.1D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.254386 2 C s 129 -18.290220 6 C s
52 8.492571 2 C px 195 7.479670 9 H s
205 -7.478827 10 H s 22 -7.126089 1 Cl s
166 7.123631 7 Cl s 131 6.957024 6 C py
130 4.625115 6 C px 185 -4.485703 8 H s
Vector 52 Occ=0.000000D+00 E= 1.348245D-02
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.701792 3 C s 185 3.736123 8 H s
215 3.716123 11 H s 99 -3.466267 4 H s
109 -3.472662 5 H s 51 -2.863048 2 C s
129 -2.810621 6 C s 195 -2.628218 9 H s
205 -2.619189 10 H s 52 -2.595815 2 C px
Vector 53 Occ=0.000000D+00 E= 2.539973D-02
MO Center= 3.9D-01, -6.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.789661 6 C s 51 6.422372 2 C s
185 -4.659347 8 H s 215 -4.145967 11 H s
76 2.945063 3 C s 130 2.114757 6 C px
168 -2.106195 7 Cl py 47 -1.834806 2 C s
125 -1.819535 6 C s 23 1.790966 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.586013D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.356041 2 C s 129 -10.354196 6 C s
81 6.665741 3 C px 99 -5.313188 4 H s
109 5.335166 5 H s 82 4.966064 3 C py
195 -4.170760 9 H s 205 4.010915 10 H s
215 -3.993046 11 H s 53 3.476669 2 C py
Vector 55 Occ=0.000000D+00 E= 3.687641D-02
MO Center= -9.8D-02, 1.4D-01, 8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.374386 3 C pz 185 7.283533 8 H s
215 -7.282280 11 H s 99 6.948412 4 H s
109 -6.932805 5 H s 53 5.368910 2 C py
132 -5.088659 6 C pz 81 4.047366 3 C px
82 -3.701235 3 C py 166 -2.854653 7 Cl s
Vector 56 Occ=0.000000D+00 E= 3.756234D-02
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.711938 2 C px 129 -4.198878 6 C s
51 4.164134 2 C s 195 2.974324 9 H s
205 -2.957719 10 H s 83 -2.850453 3 C pz
131 2.863641 6 C py 130 2.799612 6 C px
132 2.670588 6 C pz 82 2.112892 3 C py
Vector 57 Occ=0.000000D+00 E= 4.506088D-02
MO Center= -6.7D-01, 9.3D-01, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.514040 3 C s 51 -14.512620 2 C s
129 -14.454939 6 C s 195 6.027935 9 H s
205 6.056933 10 H s 109 -4.659754 5 H s
99 -4.628235 4 H s 53 -4.382562 2 C py
215 -3.401953 11 H s 185 -3.343340 8 H s
Vector 58 Occ=0.000000D+00 E= 4.952576D-02
MO Center= 6.6D-02, -9.3D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.397881 1 Cl s 166 -10.377645 7 Cl s
54 8.316563 2 C pz 82 5.898535 3 C py
81 5.183111 3 C px 131 -5.208052 6 C py
132 4.859904 6 C pz 130 4.318539 6 C px
185 -3.785250 8 H s 215 3.763741 11 H s
Vector 59 Occ=0.000000D+00 E= 7.724553D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.872882 3 C s 129 -22.212352 6 C s
51 -21.940120 2 C s 130 9.676910 6 C px
82 -8.834080 3 C py 54 -7.909664 2 C pz
22 -6.752798 1 Cl s 166 -6.726189 7 Cl s
81 6.524076 3 C px 53 -5.694570 2 C py
Vector 60 Occ=0.000000D+00 E= 8.187115D-02
MO Center= -8.8D-02, 1.3D-01, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.358885 6 C s 51 18.039940 2 C s
80 -17.193476 3 C s 22 -14.197548 1 Cl s
166 -14.253079 7 Cl s 131 -5.634046 6 C py
52 4.906594 2 C px 25 -4.404603 1 Cl pz
54 -3.006977 2 C pz 169 2.891804 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.011059D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.224946 2 C s 129 -33.056640 6 C s
81 13.060266 3 C px 130 10.601794 6 C px
53 8.347626 2 C py 82 6.691722 3 C py
52 6.650673 2 C px 22 -6.286516 1 Cl s
166 6.291451 7 Cl s 83 4.524608 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.998419D-02
MO Center= 3.4D-02, -4.0D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.460352 6 C s 51 9.980354 2 C s
52 8.956291 2 C px 131 7.020188 6 C py
215 5.140991 11 H s 185 -5.061318 8 H s
195 5.056723 9 H s 205 -5.028733 10 H s
132 4.495699 6 C pz 83 4.213154 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.066247D-01
MO Center= -5.5D-02, 7.8D-02, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.719044 2 C s 129 32.570134 6 C s
80 -27.745611 3 C s 22 -11.860895 1 Cl s
166 -11.883017 7 Cl s 76 -7.333255 3 C s
185 -4.239778 8 H s 215 -4.192875 11 H s
184 -3.691489 8 H s 214 -3.664632 11 H s
Vector 64 Occ=0.000000D+00 E= 1.467332D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.283030 2 C s 129 -56.109868 6 C s
22 -20.224175 1 Cl s 166 20.263893 7 Cl s
81 9.950116 3 C px 52 8.336036 2 C px
131 8.339284 6 C py 130 6.501036 6 C px
53 5.839684 2 C py 25 -4.976560 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.606691D-01
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.713742 3 C s 129 -10.049630 6 C s
22 -9.674547 1 Cl s 51 -9.686583 2 C s
166 -9.548921 7 Cl s 82 -5.485478 3 C py
54 -4.960293 2 C pz 98 -4.953267 4 H s
108 -4.933977 5 H s 76 4.718080 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912287D-01
MO Center= -6.1D-02, 8.4D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.014679 3 C s 80 -9.684279 3 C s
51 6.568804 2 C s 129 6.547790 6 C s
72 -3.062431 3 C s 82 2.927516 3 C py
81 -2.132591 3 C px 83 1.883829 3 C pz
93 -1.634865 3 C dyy 95 -1.637245 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.976885D-01
MO Center= -5.8D-03, 1.2D-02, 5.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.141607 3 C s 166 -4.404162 7 Cl s
22 -4.339188 1 Cl s 82 -2.286823 3 C py
54 -2.228593 2 C pz 81 1.646186 3 C px
76 -1.603301 3 C s 83 -1.490209 3 C pz
130 1.410010 6 C px 132 1.278648 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221359D-01
MO Center= -4.4D-03, 1.4D-02, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.092343 2 C s 125 -5.088787 6 C s
52 -4.602664 2 C px 131 -3.565225 6 C py
195 -2.675791 9 H s 205 2.684591 10 H s
129 2.512437 6 C s 51 -2.259113 2 C s
132 -2.259430 6 C pz 150 2.129360 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.258009D-01
MO Center= 1.3D-01, -1.7D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.953309 2 C s 129 -5.844606 6 C s
52 4.183381 2 C px 130 3.594735 6 C px
195 2.368229 9 H s 205 -2.375753 10 H s
131 2.351179 6 C py 150 2.087273 7 Cl s
6 -2.071755 1 Cl s 81 1.934285 3 C px
Vector 70 Occ=0.000000D+00 E= 2.285753D-01
MO Center= -2.6D-02, 3.8D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.996402 3 C s 22 -7.766194 1 Cl s
166 -7.755075 7 Cl s 51 6.536540 2 C s
129 6.475211 6 C s 131 -5.097220 6 C py
52 4.866768 2 C px 76 4.059091 3 C s
214 -3.509013 11 H s 184 -3.489138 8 H s
Vector 71 Occ=0.000000D+00 E= 2.338173D-01
MO Center= -1.9D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.145377 3 C pz 82 4.775935 3 C py
131 -4.206680 6 C py 109 3.719997 5 H s
52 -3.687073 2 C px 99 -3.681443 4 H s
51 3.523956 2 C s 195 -3.306362 9 H s
205 2.901048 10 H s 54 2.327397 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.342597D-01
MO Center= -1.3D-01, 2.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.676837 6 C s 51 17.356650 2 C s
22 -7.462331 1 Cl s 166 -7.382584 7 Cl s
47 4.735465 2 C s 125 4.537571 6 C s
80 -4.323449 3 C s 204 -3.953489 10 H s
194 -3.826833 9 H s 205 -3.105592 10 H s
Vector 73 Occ=0.000000D+00 E= 2.533905D-01
MO Center= -9.1D-02, 1.3D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.333134 6 C pz 83 -5.143298 3 C pz
51 4.939018 2 C s 129 -4.934991 6 C s
52 4.883999 2 C px 185 -4.821102 8 H s
215 4.833126 11 H s 53 -3.666707 2 C py
125 -3.549762 6 C s 47 3.514537 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627840D-01
MO Center= 9.7D-03, -1.0D-02, 2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.851552 3 C s 51 -15.105356 2 C s
129 -15.096304 6 C s 76 -6.528409 3 C s
47 5.154190 2 C s 125 5.150352 6 C s
130 3.706847 6 C px 82 -2.717505 3 C py
53 -2.505944 2 C py 52 -2.229674 2 C px
Vector 75 Occ=0.000000D+00 E= 2.727731D-01
MO Center= -5.8D-04, 9.1D-04, -4.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.843733 6 C s 51 12.742518 2 C s
83 -6.167298 3 C pz 82 5.283330 3 C py
99 -5.305429 4 H s 109 5.300957 5 H s
52 5.007769 2 C px 185 -3.914290 8 H s
215 3.908123 11 H s 22 -3.872483 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.824898D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.756336 3 C s 129 -5.630425 6 C s
51 -5.475498 2 C s 76 -3.408290 3 C s
82 -2.342945 3 C py 6 -1.731430 1 Cl s
81 1.731634 3 C px 150 -1.719636 7 Cl s
83 -1.532806 3 C pz 72 1.375333 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939006D-01
MO Center= -5.2D-02, 7.2D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.169369 2 C s 129 -20.201458 6 C s
52 4.927872 2 C px 81 4.854851 3 C px
166 4.271230 7 Cl s 22 -4.245416 1 Cl s
130 4.029696 6 C px 82 3.172856 3 C py
131 2.656941 6 C py 184 -2.632834 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080337D-01
MO Center= 5.8D-03, -6.0D-03, 2.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.794671 3 C s 51 -8.588718 2 C s
129 -8.522562 6 C s 47 -5.498652 2 C s
125 -5.507955 6 C s 130 2.109680 6 C px
82 -2.032266 3 C py 76 -1.881789 3 C s
54 -1.849458 2 C pz 195 1.852073 9 H s
Vector 79 Occ=0.000000D+00 E= 3.156727D-01
MO Center= -1.0D-01, 1.4D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.454161 2 C s 129 -2.458608 6 C s
52 2.383420 2 C px 205 -1.850988 10 H s
195 1.832960 9 H s 185 -1.768527 8 H s
215 1.768920 11 H s 131 1.497785 6 C py
130 1.389452 6 C px 132 1.357785 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.275705D-01
MO Center= 2.3D-01, -3.2D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.925609 2 C s 129 -5.830931 6 C s
82 3.038289 3 C py 81 2.393329 3 C px
109 2.292520 5 H s 99 -2.277069 4 H s
131 -2.116479 6 C py 195 -2.032062 9 H s
205 2.009522 10 H s 83 -1.995433 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.278544D-01
MO Center= 1.0D-02, -1.4D-02, -9.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.706649 1 Cl s 166 8.710531 7 Cl s
80 -5.693144 3 C s 51 -4.577436 2 C s
129 -4.534694 6 C s 131 4.433555 6 C py
52 -4.145852 2 C px 47 -3.139809 2 C s
125 -3.149134 6 C s 195 -2.777270 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403345D-01
MO Center= -2.0D-01, 3.0D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.581928 3 C s 129 -13.439546 6 C s
51 -13.331044 2 C s 166 5.046844 7 Cl s
22 4.717070 1 Cl s 130 2.670466 6 C px
53 -2.048616 2 C py 52 -1.957970 2 C px
109 -1.726820 5 H s 167 -1.693220 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.422620D-01
MO Center= -1.7D-01, 2.1D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.522161 6 C s 47 -6.458815 2 C s
22 5.876997 1 Cl s 166 -5.590014 7 Cl s
82 3.937455 3 C py 81 3.501832 3 C px
131 -3.387980 6 C py 54 2.849977 2 C pz
99 -2.748714 4 H s 109 2.652570 5 H s
Vector 84 Occ=0.000000D+00 E= 3.859656D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.076297 3 C s 129 -7.432704 6 C s
51 -7.367307 2 C s 76 4.302394 3 C s
22 -3.893188 1 Cl s 166 -3.887033 7 Cl s
205 2.815779 10 H s 195 2.788999 9 H s
82 -2.639347 3 C py 54 -2.528239 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902384D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.238247 6 C s 47 7.199065 2 C s
51 4.285819 2 C s 129 -4.161372 6 C s
204 4.001731 10 H s 194 -3.979649 9 H s
6 -2.672286 1 Cl s 150 2.659198 7 Cl s
132 -2.453056 6 C pz 52 -2.305556 2 C px
Vector 86 Occ=0.000000D+00 E= 3.948578D-01
MO Center= 2.0D-02, -1.7D-02, -1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.909478 3 C s 129 -9.369437 6 C s
51 -9.298272 2 C s 125 -6.805502 6 C s
47 -6.763056 2 C s 76 4.588135 3 C s
130 3.370623 6 C px 166 3.083248 7 Cl s
22 3.048469 1 Cl s 53 -2.965715 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005952D-01
MO Center= -7.6D-02, 8.7D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.222670 1 Cl s 166 -5.207182 7 Cl s
47 -4.403151 2 C s 125 4.365782 6 C s
131 -3.910979 6 C py 6 -3.071873 1 Cl s
150 3.049340 7 Cl s 52 -2.815374 2 C px
54 2.752950 2 C pz 194 -2.261552 9 H s
Vector 88 Occ=0.000000D+00 E= 4.075493D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.425266 3 C s 47 -3.249339 2 C s
125 -3.242931 6 C s 76 -3.080780 3 C s
78 -2.640506 3 C py 99 -2.628498 4 H s
109 -2.620997 5 H s 77 1.928872 3 C px
79 -1.695857 3 C pz 214 1.687430 11 H s
Vector 89 Occ=0.000000D+00 E= 4.274818D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.568039 6 C s 51 6.517047 2 C s
52 5.082789 2 C px 131 5.067478 6 C py
82 -4.204318 3 C py 98 3.945023 4 H s
108 -3.960557 5 H s 83 3.182466 3 C pz
79 3.015276 3 C pz 81 -2.952874 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291163D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.262245 1 Cl s 166 8.291048 7 Cl s
47 6.633719 2 C s 125 6.606480 6 C s
80 -5.879393 3 C s 6 -4.255675 1 Cl s
150 -4.235943 7 Cl s 54 2.889421 2 C pz
82 2.847084 3 C py 194 -2.627961 9 H s
Vector 91 Occ=0.000000D+00 E= 4.327887D-01
MO Center= 8.7D-02, -1.2D-01, -7.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.041690 3 C s 51 15.756613 2 C s
129 15.774547 6 C s 47 6.254645 2 C s
125 6.232738 6 C s 76 -5.417958 3 C s
6 -5.121657 1 Cl s 150 -5.137572 7 Cl s
184 -3.373776 8 H s 214 -3.370370 11 H s
Vector 92 Occ=0.000000D+00 E= 4.669003D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.619313 6 C s 47 6.578814 2 C s
6 5.256414 1 Cl s 150 -5.258453 7 Cl s
77 5.094847 3 C px 130 -4.642101 6 C px
51 -4.463318 2 C s 83 -4.383210 3 C pz
129 4.370027 6 C s 22 -4.316403 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.777853D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.653196 3 C s 76 19.639619 3 C s
51 -15.870979 2 C s 129 -15.135063 6 C s
47 -8.186096 2 C s 125 -7.919702 6 C s
108 -6.735975 5 H s 98 -6.680270 4 H s
72 -4.149280 3 C s 82 -4.047117 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832714D-01
MO Center= -1.6D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.704484 6 C s 51 35.399067 2 C s
22 -10.153724 1 Cl s 166 10.046721 7 Cl s
125 -9.665743 6 C s 47 9.493401 2 C s
52 8.127832 2 C px 184 -6.624268 8 H s
214 6.603300 11 H s 82 5.674581 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123843D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.982168 6 C s 51 -11.802915 2 C s
166 11.507699 7 Cl s 22 11.442720 1 Cl s
80 -8.760829 3 C s 54 3.820760 2 C pz
131 3.716498 6 C py 214 3.526460 11 H s
184 3.508532 8 H s 6 -2.966229 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240607D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.367691 2 C s 129 -20.210593 6 C s
47 -10.413426 2 C s 125 10.427731 6 C s
22 -5.690458 1 Cl s 166 5.670759 7 Cl s
81 5.097119 3 C px 77 -4.192062 3 C px
130 3.795713 6 C px 53 3.281162 2 C py
Vector 97 Occ=0.000000D+00 E= 5.472387D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.968184 3 C s 126 2.725206 6 C px
125 -2.695380 6 C s 47 -2.676740 2 C s
150 -2.212998 7 Cl s 6 -2.195131 1 Cl s
50 -1.956257 2 C pz 72 -1.960901 3 C s
129 1.876444 6 C s 51 1.836959 2 C s
Vector 98 Occ=0.000000D+00 E= 5.550835D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.357740 6 C s 51 17.083152 2 C s
22 -7.825827 1 Cl s 166 7.817904 7 Cl s
81 3.097149 3 C px 79 -2.563562 3 C pz
83 2.408355 3 C pz 6 2.394272 1 Cl s
150 -2.394941 7 Cl s 53 2.287239 2 C py
Vector 99 Occ=0.000000D+00 E= 5.675518D-01
MO Center= -1.2D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.390066 3 C s 51 -18.294469 2 C s
129 -18.145749 6 C s 76 -10.715568 3 C s
82 -3.600917 3 C py 130 3.511500 6 C px
125 3.211645 6 C s 47 3.146337 2 C s
81 2.615264 3 C px 72 2.433112 3 C s
Vector 100 Occ=0.000000D+00 E= 5.916662D-01
MO Center= -5.4D-02, 6.8D-02, 4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.811837 2 C s 129 -4.676550 6 C s
47 -3.418298 2 C s 125 3.400836 6 C s
79 -2.239354 3 C pz 52 1.870193 2 C px
131 1.530030 6 C py 22 -1.402686 1 Cl s
166 1.395196 7 Cl s 127 -1.294591 6 C py
Vector 101 Occ=0.000000D+00 E= 6.232163D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.160072 2 C s 129 -5.108224 6 C s
47 -2.418053 2 C s 125 2.344602 6 C s
48 -2.048401 2 C px 150 1.498424 7 Cl s
6 -1.470876 1 Cl s 43 1.413489 2 C s
121 -1.397644 6 C s 127 -1.404440 6 C py
Vector 102 Occ=0.000000D+00 E= 6.391469D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.469439 3 C s 47 -9.495308 2 C s
125 -9.514709 6 C s 51 8.061485 2 C s
129 8.076977 6 C s 80 -7.434486 3 C s
6 3.882998 1 Cl s 150 3.879256 7 Cl s
72 -3.606132 3 C s 22 -3.356854 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803727D-01
MO Center= 4.8D-02, -7.0D-02, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.631979 2 C s 129 -11.611594 6 C s
47 -10.352764 2 C s 125 10.349137 6 C s
6 6.626328 1 Cl s 150 -6.594649 7 Cl s
22 -4.289437 1 Cl s 166 4.282776 7 Cl s
43 2.643781 2 C s 121 -2.640965 6 C s
Vector 104 Occ=0.000000D+00 E= 6.991060D-01
MO Center= 3.7D-02, -4.6D-02, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.164374 3 C s 6 -6.734539 1 Cl s
150 -6.766181 7 Cl s 72 -4.787115 3 C s
129 -4.523778 6 C s 51 -4.481107 2 C s
47 -3.947111 2 C s 125 -3.906890 6 C s
166 3.684438 7 Cl s 22 3.665535 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.854617D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.615657 2 C s 125 -5.643079 6 C s
6 -4.689350 1 Cl s 150 4.687898 7 Cl s
83 -3.106044 3 C pz 126 2.211972 6 C px
82 2.193278 3 C py 48 2.128645 2 C px
49 2.096517 2 C py 127 1.986065 6 C py
Vector 106 Occ=0.000000D+00 E= 8.084029D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.329340 3 C s 47 -6.115595 2 C s
125 -6.037410 6 C s 78 -2.506061 3 C py
126 2.173122 6 C px 77 1.830715 3 C px
52 1.621222 2 C px 79 -1.617837 3 C pz
6 1.568538 1 Cl s 150 1.504568 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.367761D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.930035 6 C s 51 5.897841 2 C s
125 -5.709483 6 C s 47 5.673201 2 C s
6 -3.436244 1 Cl s 150 3.423701 7 Cl s
52 2.721289 2 C px 184 -1.882275 8 H s
214 1.886197 11 H s 131 1.733519 6 C py
Vector 108 Occ=0.000000D+00 E= 8.433150D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.274871 3 C s 125 -5.468819 6 C s
47 -5.409578 2 C s 150 2.701701 7 Cl s
6 2.656629 1 Cl s 51 2.358698 2 C s
72 -2.366976 3 C s 78 -2.304676 3 C py
129 2.273521 6 C s 48 -2.234606 2 C px
Vector 109 Occ=0.000000D+00 E= 8.678939D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.802648 2 C px 127 3.607870 6 C py
47 3.172894 2 C s 125 -3.178121 6 C s
51 2.985251 2 C s 129 -2.985251 6 C s
77 -2.284192 3 C px 193 2.255912 9 H s
203 -2.258553 10 H s 78 -2.166001 3 C py
Vector 110 Occ=0.000000D+00 E= 8.892803D-01
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.519886 3 C s 125 -3.581532 6 C s
47 -3.558573 2 C s 76 3.323817 3 C s
51 -2.717090 2 C s 129 -2.687801 6 C s
128 1.969690 6 C pz 49 1.932266 2 C py
72 -1.619920 3 C s 22 -1.388345 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.488952D-01
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.860679 6 C s 47 -3.838962 2 C s
6 3.778621 1 Cl s 150 3.789390 7 Cl s
128 -2.405177 6 C pz 50 2.042107 2 C pz
121 1.409954 6 C s 43 1.401048 2 C s
61 1.360886 2 C dxx 78 1.358534 3 C py
Vector 112 Occ=0.000000D+00 E= 9.660048D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.728046 6 C py 47 3.701104 2 C s
125 -3.663218 6 C s 48 3.082040 2 C px
51 2.993741 2 C s 129 -3.001484 6 C s
6 -2.795364 1 Cl s 150 2.772342 7 Cl s
77 -2.167755 3 C px 50 -2.113706 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.872752D-01
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.447312 6 C s 51 3.425211 2 C s
128 2.557354 6 C pz 77 2.389942 3 C px
78 2.215260 3 C py 22 -2.149374 1 Cl s
166 2.146989 7 Cl s 50 1.919308 2 C pz
183 -1.728556 8 H s 213 1.728102 11 H s
Vector 114 Occ=0.000000D+00 E= 9.971497D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.515030 2 C s 129 -7.551433 6 C s
79 -5.946295 3 C pz 128 3.875457 6 C pz
78 3.429675 3 C py 81 2.620746 3 C px
49 -2.586542 2 C py 50 2.499840 2 C pz
98 -2.502949 4 H s 108 2.486536 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004185D+00
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.261547 3 C s 125 4.686999 6 C s
47 4.646635 2 C s 6 -3.531573 1 Cl s
150 -3.542358 7 Cl s 76 -2.146407 3 C s
121 -1.833192 6 C s 43 -1.813174 2 C s
61 -1.798221 2 C dxx 127 -1.623360 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014993D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.200492 2 C s 129 6.202783 6 C s
76 -5.863752 3 C s 80 -5.811926 3 C s
47 5.058307 2 C s 125 5.049434 6 C s
78 2.424385 3 C py 22 -2.171885 1 Cl s
166 -2.174638 7 Cl s 48 2.148311 2 C px
Vector 117 Occ=0.000000D+00 E= 1.076556D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.324092 6 C s 47 6.209587 2 C s
80 -3.952662 3 C s 76 -3.787806 3 C s
126 -2.978978 6 C px 50 2.883281 2 C pz
22 2.189046 1 Cl s 166 2.160284 7 Cl s
72 -1.909270 3 C s 61 -1.790530 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080125D+00
MO Center= -2.4D-01, 3.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.613866 2 C s 125 -6.526492 6 C s
77 2.611707 3 C px 51 2.383303 2 C s
129 -2.375426 6 C s 126 2.279097 6 C px
65 2.234704 2 C dyz 131 2.089956 6 C py
48 1.965369 2 C px 52 1.972300 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099956D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.533674 2 C s 125 -7.523868 6 C s
43 -3.036641 2 C s 121 3.035921 6 C s
131 2.609679 6 C py 48 2.560639 2 C px
64 -2.516038 2 C dyy 52 2.450548 2 C px
126 2.166416 6 C px 194 2.125401 9 H s
Vector 120 Occ=0.000000D+00 E= 1.114443D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.698896 3 C s 126 3.268889 6 C px
95 2.936804 3 C dzz 49 -2.591378 2 C py
22 -2.521161 1 Cl s 166 -2.530789 7 Cl s
93 2.210984 3 C dyy 90 2.088940 3 C dxx
50 -1.813676 2 C pz 97 -1.820533 4 H s
Vector 121 Occ=0.000000D+00 E= 1.120067D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.914398 3 C s 78 -3.167847 3 C py
76 2.692029 3 C s 63 -2.391176 2 C dxz
77 2.305102 3 C px 79 -2.045548 3 C pz
139 -1.971483 6 C dxx 150 -1.951014 7 Cl s
6 -1.935559 1 Cl s 43 -1.827991 2 C s
Vector 122 Occ=0.000000D+00 E= 1.142115D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.901518 2 C s 129 -7.872435 6 C s
6 -3.440137 1 Cl s 150 3.433530 7 Cl s
126 -3.342966 6 C px 50 -2.891936 2 C pz
49 -1.988336 2 C py 130 1.939481 6 C px
83 1.860234 3 C pz 52 1.724754 2 C px
Vector 123 Occ=0.000000D+00 E= 1.197550D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.832577 2 C s 129 -5.739147 6 C s
79 -2.325803 3 C pz 125 -2.072958 6 C s
47 1.870538 2 C s 48 1.523191 2 C px
77 -1.482440 3 C px 81 1.481381 3 C px
126 1.413930 6 C px 203 -1.370552 10 H s
Vector 124 Occ=0.000000D+00 E= 1.204893D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.730579 3 C s 47 5.345707 2 C s
125 5.265696 6 C s 129 -3.871107 6 C s
51 -3.704813 2 C s 61 -3.572637 2 C dxx
43 -3.371784 2 C s 121 -3.321218 6 C s
139 -3.215866 6 C dxx 94 2.909806 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213229D+00
MO Center= -4.9D-01, 6.8D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.067903 6 C s 51 5.029890 2 C s
77 3.597682 3 C px 48 2.340284 2 C px
6 -2.187929 1 Cl s 126 2.186029 6 C px
150 2.184793 7 Cl s 63 2.169606 2 C dxz
139 -1.861531 6 C dxx 47 1.844220 2 C s
Vector 126 Occ=0.000000D+00 E= 1.275537D+00
MO Center= -4.6D-01, 7.1D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.847370 3 C s 76 3.331820 3 C s
125 -2.926117 6 C s 98 -2.613654 4 H s
47 -2.515207 2 C s 126 2.283378 6 C px
108 -2.227579 5 H s 166 -2.197312 7 Cl s
22 -2.119768 1 Cl s 140 2.042724 6 C dxy
Vector 127 Occ=0.000000D+00 E= 1.276186D+00
MO Center= -7.0D-01, 8.8D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.237545 2 C s 108 3.036508 5 H s
125 -2.868844 6 C s 98 -2.695972 4 H s
82 2.536309 3 C py 79 -2.104507 3 C pz
81 2.111205 3 C px 43 -1.942562 2 C s
62 -1.932354 2 C dxy 121 1.731321 6 C s
Vector 128 Occ=0.000000D+00 E= 1.278692D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.218720 6 C s 51 5.179082 2 C s
214 -2.998634 11 H s 184 -2.976931 8 H s
213 -2.420720 11 H s 183 -2.407773 8 H s
166 -2.123269 7 Cl s 22 -2.082066 1 Cl s
76 -1.943247 3 C s 128 -1.890349 6 C pz
Vector 129 Occ=0.000000D+00 E= 1.315402D+00
MO Center= -3.5D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.897403 6 C s 51 14.262174 2 C s
47 -9.563766 2 C s 125 9.578768 6 C s
52 4.098675 2 C px 166 3.668027 7 Cl s
130 3.614042 6 C px 22 -3.570975 1 Cl s
49 -3.501068 2 C py 121 -3.501980 6 C s
Vector 130 Occ=0.000000D+00 E= 1.317963D+00
MO Center= -5.1D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.015781 3 C s 51 -14.142754 2 C s
129 -13.449658 6 C s 72 3.229857 3 C s
43 -2.584747 2 C s 121 -2.425615 6 C s
76 -2.227896 3 C s 93 2.180151 3 C dyy
22 2.088176 1 Cl s 82 -2.059282 3 C py
Vector 131 Occ=0.000000D+00 E= 1.348261D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.393491 2 C s 129 -8.430616 6 C s
47 6.749467 2 C s 125 -6.761796 6 C s
22 -3.156975 1 Cl s 166 3.171746 7 Cl s
97 2.899075 4 H s 107 -2.894619 5 H s
79 2.156967 3 C pz 204 2.100640 10 H s
Vector 132 Occ=0.000000D+00 E= 1.376748D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.805806 3 C s 47 -12.534569 2 C s
125 -12.532843 6 C s 80 8.328193 3 C s
72 -8.086007 3 C s 95 -6.247752 3 C dzz
93 -6.141531 3 C dyy 90 -5.772071 3 C dxx
43 3.741542 2 C s 121 3.744980 6 C s
Vector 133 Occ=0.000000D+00 E= 1.409686D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.111380 3 C s 47 3.265410 2 C s
125 3.128054 6 C s 64 -2.650100 2 C dyy
93 -2.287381 3 C dyy 92 2.254712 3 C dxz
141 2.261185 6 C dxz 94 -2.104743 3 C dyz
6 -2.024353 1 Cl s 150 -1.999058 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.411688D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.388749 2 C s 129 -14.447351 6 C s
22 -3.891371 1 Cl s 166 3.904285 7 Cl s
107 3.355016 5 H s 97 -3.331860 4 H s
125 -3.151665 6 C s 47 3.046819 2 C s
214 2.943099 11 H s 184 -2.903432 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458260D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.368822 3 C s 76 8.037447 3 C s
51 6.465833 2 C s 129 6.421107 6 C s
95 -3.080238 3 C dzz 72 -3.033521 3 C s
64 2.830085 2 C dyy 43 2.746117 2 C s
141 -2.738316 6 C dxz 121 2.708841 6 C s
Vector 136 Occ=0.000000D+00 E= 1.474553D+00
MO Center= -9.4D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.610122 2 C s 125 -8.548440 6 C s
61 -4.223793 2 C dxx 43 -3.386781 2 C s
121 3.397220 6 C s 193 3.364820 9 H s
203 -3.374273 10 H s 6 3.131475 1 Cl s
150 -3.143507 7 Cl s 142 3.062877 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.500969D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.412300 3 C s 80 -9.031740 3 C s
72 -6.411866 3 C s 125 -5.909328 6 C s
47 -5.822571 2 C s 93 -4.036088 3 C dyy
95 -3.853376 3 C dzz 78 -3.733587 3 C py
97 3.578001 4 H s 107 3.589935 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623375D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.236432 1 Cl s 150 12.234609 7 Cl s
22 -7.814562 1 Cl s 166 -7.817507 7 Cl s
80 4.575486 3 C s 51 4.247796 2 C s
129 4.254200 6 C s 37 -3.830298 1 Cl dzz
179 -3.788978 7 Cl dyy 181 -3.772385 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.652421D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.798762 1 Cl s 150 -11.803116 7 Cl s
47 -5.518405 2 C s 125 5.529326 6 C s
22 -5.132223 1 Cl s 166 5.137499 7 Cl s
51 4.448503 2 C s 129 -4.437097 6 C s
37 -3.569413 1 Cl dzz 179 3.544290 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113267D+00
MO Center= 2.6D-01, -2.8D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.445231 1 Cl py 125 -1.343381 6 C s
47 1.294252 2 C s 14 -1.280194 1 Cl py
162 -1.205833 7 Cl pz 159 1.074249 7 Cl pz
160 0.973263 7 Cl px 20 -0.935622 1 Cl py
215 -0.935725 11 H s 185 0.883142 8 H s
Vector 141 Occ=0.000000D+00 E= 2.115905D+00
MO Center= 1.3D-01, -2.5D-01, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.937023 3 C s 17 -1.374881 1 Cl py
162 -1.298074 7 Cl pz 76 1.244166 3 C s
14 1.210290 1 Cl py 159 1.128173 7 Cl pz
16 0.846009 1 Cl px 165 0.828351 7 Cl pz
185 -0.825451 8 H s 20 0.820911 1 Cl py
Vector 142 Occ=0.000000D+00 E= 2.152662D+00
MO Center= 1.8D-01, -2.8D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.690990 3 C s 166 -2.519934 7 Cl s
22 -2.450870 1 Cl s 76 -1.592139 3 C s
54 -1.213983 2 C pz 160 -1.127630 7 Cl px
82 -0.989088 3 C py 157 0.980487 7 Cl px
16 0.919088 1 Cl px 72 0.876865 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154121D+00
MO Center= 2.4D-01, -3.0D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.980250 2 C s 129 -2.959735 6 C s
16 -1.449910 1 Cl px 185 -1.418423 8 H s
215 1.399759 11 H s 13 1.251901 1 Cl px
22 -1.203074 1 Cl s 161 -1.124724 7 Cl py
166 1.083787 7 Cl s 158 0.975755 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181980D+00
MO Center= 1.5D-01, -2.0D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.294074 3 C s 129 -1.972981 6 C s
51 -1.959814 2 C s 22 -1.139013 1 Cl s
166 -1.141065 7 Cl s 16 0.952042 1 Cl px
125 -0.951920 6 C s 47 -0.932883 2 C s
76 -0.879711 3 C s 195 0.808815 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202192D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.190180 2 C s 129 -2.164176 6 C s
83 -1.264005 3 C pz 82 1.192553 3 C py
125 0.969362 6 C s 47 -0.952779 2 C s
99 -0.903574 4 H s 109 0.905694 5 H s
98 -0.863039 4 H s 108 0.866158 5 H s
Vector 146 Occ=0.000000D+00 E= 2.229726D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.742531 2 C s 125 -2.747707 6 C s
6 -1.110096 1 Cl s 150 1.104317 7 Cl s
43 -1.003189 2 C s 121 1.001682 6 C s
27 -0.912664 1 Cl dxy 171 0.872161 7 Cl dxy
61 -0.813493 2 C dxx 172 0.816607 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235572D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.410282 3 C s 18 1.371107 1 Cl pz
125 1.356180 6 C s 47 1.313041 2 C s
161 1.198822 7 Cl py 15 -1.001607 1 Cl pz
158 -0.885859 7 Cl py 72 0.813085 3 C s
80 -0.806946 3 C s 162 -0.701316 7 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245958D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.309793 3 C s 76 8.029692 3 C s
47 -4.192861 2 C s 125 -4.164879 6 C s
51 -3.948149 2 C s 129 -3.955181 6 C s
72 -2.296388 3 C s 93 -1.323023 3 C dyy
126 1.301963 6 C px 95 -1.241553 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285768D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.881082 2 C s 129 -2.877575 6 C s
22 -1.699614 1 Cl s 166 1.697163 7 Cl s
18 1.342721 1 Cl pz 131 1.343140 6 C py
52 1.097400 2 C px 15 -0.985551 1 Cl pz
174 0.861217 7 Cl dyz 161 -0.846670 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321172D+00
MO Center= 1.1D-01, -1.4D-01, -8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.479513 2 C s 129 -2.483617 6 C s
125 1.156211 6 C s 47 -1.141129 2 C s
82 1.142777 3 C py 83 -1.144985 3 C pz
99 -0.949583 4 H s 109 0.951683 5 H s
30 0.918240 1 Cl dyz 183 0.853676 8 H s
Vector 151 Occ=0.000000D+00 E= 2.352969D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.209360 6 C s 51 3.158449 2 C s
52 1.994058 2 C px 132 1.457687 6 C pz
131 1.233220 6 C py 185 -1.131291 8 H s
215 1.134364 11 H s 214 1.061909 11 H s
184 -1.055352 8 H s 28 1.014057 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361916D+00
MO Center= 1.3D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.723242 3 C s 80 2.882795 3 C s
51 -2.632273 2 C s 129 -2.607552 6 C s
72 -2.265301 3 C s 47 -2.132032 2 C s
125 -2.125145 6 C s 78 -1.634332 3 C py
95 -1.413307 3 C dzz 93 -1.324651 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408641D+00
MO Center= 4.5D-02, -5.8D-02, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.953932 3 C s 51 -3.590674 2 C s
129 -3.572602 6 C s 76 -1.667839 3 C s
125 1.520872 6 C s 47 1.505124 2 C s
6 -1.258794 1 Cl s 150 -1.258616 7 Cl s
34 -1.010772 1 Cl dxz 28 0.990323 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529264D+00
MO Center= 2.8D-02, -5.9D-02, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.226607 1 Cl s 150 -4.158682 7 Cl s
51 -2.983641 2 C s 47 -2.926835 2 C s
129 2.930996 6 C s 125 2.897715 6 C s
50 1.842767 2 C pz 127 -1.415618 6 C py
185 1.418299 8 H s 215 -1.413748 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542404D+00
MO Center= 1.3D-01, -1.5D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.606047 7 Cl s 6 4.540591 1 Cl s
76 -3.563644 3 C s 129 -2.941321 6 C s
51 -2.893166 2 C s 50 1.765465 2 C pz
22 1.445502 1 Cl s 166 1.450885 7 Cl s
127 1.387598 6 C py 35 -1.235559 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.590666D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.459647 2 C s 125 -4.466879 6 C s
6 -2.785061 1 Cl s 150 2.785478 7 Cl s
213 2.400015 11 H s 183 -2.382972 8 H s
78 1.438833 3 C py 79 -1.339907 3 C pz
193 -1.273603 9 H s 203 1.214301 10 H s
Vector 157 Occ=0.000000D+00 E= 2.604103D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.620621 3 C s 203 3.088774 10 H s
193 3.068024 9 H s 80 -1.893004 3 C s
48 1.411404 2 C px 72 -1.191430 3 C s
199 1.118060 9 H px 52 -1.092471 2 C px
125 -1.064447 6 C s 127 -1.057112 6 C py
Vector 158 Occ=0.000000D+00 E= 2.659060D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.454484 3 C s 51 -5.766017 2 C s
129 -5.757509 6 C s 76 -4.889118 3 C s
97 3.087897 4 H s 107 3.091277 5 H s
47 3.047624 2 C s 125 3.050818 6 C s
183 -2.560781 8 H s 213 -2.559142 11 H s
Vector 159 Occ=0.000000D+00 E= 2.713100D+00
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.634798 2 C s 129 -6.629756 6 C s
125 -2.738433 6 C s 47 2.707358 2 C s
193 2.716992 9 H s 203 -2.703052 10 H s
48 2.342452 2 C px 97 -2.292178 4 H s
107 2.299860 5 H s 22 -2.015180 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770624D+00
MO Center= -4.4D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.465529 6 C s 51 2.217852 2 C s
47 -2.077284 2 C s 183 1.954778 8 H s
125 -1.884374 6 C s 213 1.857469 11 H s
80 1.471726 3 C s 97 1.450374 4 H s
107 1.402573 5 H s 203 1.315617 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772811D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.944000 2 C s 129 -2.783287 6 C s
125 -2.331454 6 C s 47 2.181412 2 C s
6 -1.972408 1 Cl s 150 1.970647 7 Cl s
48 1.350356 2 C px 79 -1.326212 3 C pz
213 1.252792 11 H s 183 -1.123765 8 H s
Vector 162 Occ=0.000000D+00 E= 2.794103D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.267778 2 C s 129 -3.255588 6 C s
193 3.145577 9 H s 203 -3.145690 10 H s
48 2.979380 2 C px 97 2.636556 4 H s
107 -2.617534 5 H s 127 2.491473 6 C py
47 2.397641 2 C s 125 -2.402807 6 C s
Vector 163 Occ=0.000000D+00 E= 2.901489D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.267244 3 C s 193 -2.062528 9 H s
203 -2.066506 10 H s 47 1.994017 2 C s
125 1.992326 6 C s 51 -1.534091 2 C s
129 -1.536861 6 C s 213 -0.730939 11 H s
183 -0.723604 8 H s 98 -0.666179 4 H s
Vector 164 Occ=0.000000D+00 E= 3.062237D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.219646 8 H s 213 2.222879 11 H s
76 -1.790153 3 C s 128 1.217502 6 C pz
141 1.059436 6 C dxz 51 1.052674 2 C s
129 1.051813 6 C s 49 0.936764 2 C py
62 0.874002 2 C dxy 64 -0.822894 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066556D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.077908 4 H s 107 -2.080921 5 H s
193 -2.071056 9 H s 203 2.074310 10 H s
79 1.963458 3 C pz 48 -1.474247 2 C px
125 1.421706 6 C s 128 -1.413823 6 C pz
47 -1.406070 2 C s 78 -1.295378 3 C py
Vector 166 Occ=0.000000D+00 E= 3.132690D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.076363 3 C s 125 -3.604794 6 C s
47 -3.581638 2 C s 80 3.357485 3 C s
51 -2.079942 2 C s 129 -2.053307 6 C s
78 -1.547885 3 C py 107 1.498810 5 H s
97 1.486340 4 H s 126 1.350748 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147637D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.585995 2 C pz 47 1.416529 2 C s
125 -1.371236 6 C s 77 1.300079 3 C px
126 1.199687 6 C px 82 -1.095062 3 C py
81 -1.016517 3 C px 128 0.956623 6 C pz
78 0.938384 3 C py 131 0.906580 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173725D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.854679 6 C py 18 -1.416674 1 Cl pz
77 -1.423347 3 C px 50 -1.350032 2 C pz
79 -1.334523 3 C pz 97 -1.296359 4 H s
49 -1.284369 2 C py 107 1.287445 5 H s
6 -1.275908 1 Cl s 150 1.266155 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.194782D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.789946 3 C s 51 -2.085973 2 C s
129 -2.088713 6 C s 50 -1.728786 2 C pz
80 1.560205 3 C s 46 -1.546561 2 C pz
18 -1.419826 1 Cl pz 124 1.239333 6 C pz
121 -1.212788 6 C s 43 -1.203755 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254057D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.107929 2 C s 125 -4.104235 6 C s
203 -2.566826 10 H s 43 -2.551327 2 C s
121 2.549096 6 C s 193 2.561074 9 H s
61 -2.135321 2 C dxx 183 2.026893 8 H s
213 -2.019521 11 H s 126 1.891947 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275943D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.979844 3 C s 125 -2.348155 6 C s
47 -2.321807 2 C s 129 2.108102 6 C s
51 2.078324 2 C s 80 -1.952921 3 C s
78 -1.462727 3 C py 193 1.332856 9 H s
203 1.321895 10 H s 72 -1.214632 3 C s
Vector 172 Occ=0.000000D+00 E= 3.307203D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.773419 3 C s 51 -3.069943 2 C s
129 -2.953232 6 C s 126 -1.340596 6 C px
72 -1.086170 3 C s 62 1.077982 2 C dxy
94 -1.020015 3 C dyz 48 0.971950 2 C px
76 -0.948962 3 C s 90 -0.875242 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310041D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.318463 6 C s 51 2.135662 2 C s
47 -1.796877 2 C s 125 1.793683 6 C s
43 0.986350 2 C s 65 -0.974944 2 C dyz
121 -0.970110 6 C s 137 -0.927462 6 C dyz
140 -0.873333 6 C dxy 144 -0.845915 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348754D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.949932 2 C s 129 -3.933853 6 C s
79 -2.206249 3 C pz 49 -1.611862 2 C py
62 -1.574652 2 C dxy 183 -1.434708 8 H s
213 1.432117 11 H s 78 1.268021 3 C py
193 -1.240850 9 H s 203 1.242276 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391533D+00
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.718509 2 C s 129 -3.701065 6 C s
77 -3.649436 3 C px 125 3.031327 6 C s
47 -2.988429 2 C s 81 1.979016 3 C px
79 -1.712580 3 C pz 49 -1.554721 2 C py
78 -1.525589 3 C py 90 -1.454448 3 C dxx
Vector 176 Occ=0.000000D+00 E= 3.394902D+00
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.329083 6 C s 51 3.293614 2 C s
213 2.521667 11 H s 183 -2.504384 8 H s
107 1.883047 5 H s 97 -1.870477 4 H s
128 1.862262 6 C pz 48 1.842224 2 C px
124 1.765332 6 C pz 78 1.604975 3 C py
Vector 177 Occ=0.000000D+00 E= 3.397476D+00
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.204225 8 H s 213 2.184122 11 H s
80 2.052585 3 C s 72 -1.668255 3 C s
49 1.604515 2 C py 129 -1.580153 6 C s
97 1.568509 4 H s 107 1.564663 5 H s
92 -1.555514 3 C dxz 128 1.546105 6 C pz
Vector 178 Occ=0.000000D+00 E= 3.412654D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.186339 3 C s 47 -1.806063 2 C s
80 1.798102 3 C s 125 -1.745414 6 C s
126 1.568075 6 C px 94 1.537301 3 C dyz
92 1.527136 3 C dxz 50 -1.160430 2 C pz
65 -1.151965 2 C dyz 143 -1.069502 6 C dyz
Vector 179 Occ=0.000000D+00 E= 3.488319D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.637619 3 C s 72 2.516728 3 C s
97 -2.505119 4 H s 107 -2.486345 5 H s
47 -2.128348 2 C s 125 -2.126080 6 C s
126 1.906894 6 C px 92 -1.860492 3 C dxz
93 1.788307 3 C dyy 193 -1.694940 9 H s
Vector 180 Occ=0.000000D+00 E= 3.502213D+00
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.797762 3 C dxy 85 -1.425253 3 C dxy
80 1.240858 3 C s 63 1.192223 2 C dxz
140 1.091472 6 C dxy 94 -0.933683 3 C dyz
92 0.833734 3 C dxz 88 0.816180 3 C dyz
97 0.797482 4 H s 107 0.784390 5 H s
Vector 181 Occ=0.000000D+00 E= 3.557226D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.598187 4 H s 107 -3.602641 5 H s
51 3.387363 2 C s 129 -3.388524 6 C s
75 2.421416 3 C pz 47 -2.317270 2 C s
125 2.322404 6 C s 92 -2.113778 3 C dxz
93 -1.893537 3 C dyy 79 1.848125 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578953D+00
MO Center= -2.5D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.825065 2 C s 129 -2.776967 6 C s
47 -2.098833 2 C s 125 1.936232 6 C s
63 -1.636151 2 C dxz 203 -1.522622 10 H s
143 1.501265 6 C dyz 141 1.376176 6 C dxz
140 1.278761 6 C dxy 193 1.162260 9 H s
Vector 183 Occ=0.000000D+00 E= 3.584384D+00
MO Center= -3.9D-01, 5.0D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.762198 9 H s 203 2.588726 10 H s
95 -2.403695 3 C dzz 76 2.132155 3 C s
61 -2.064939 2 C dxx 94 1.999700 3 C dyz
72 -1.898716 3 C s 213 -1.819030 11 H s
183 -1.694838 8 H s 141 -1.607267 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.676952D+00
MO Center= -5.2D-01, 7.2D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.513173 3 C s 51 -4.752672 2 C s
129 -4.735313 6 C s 98 -1.144619 4 H s
108 -1.143073 5 H s 122 -1.091670 6 C px
130 1.005599 6 C px 91 -0.972642 3 C dxy
203 0.912617 10 H s 74 0.895014 3 C py
Vector 185 Occ=0.000000D+00 E= 3.716584D+00
MO Center= -1.1D-01, 1.5D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.179182 6 C s 51 2.164952 2 C s
48 1.263463 2 C px 52 1.237511 2 C px
125 -1.170148 6 C s 47 1.161102 2 C s
128 1.111489 6 C pz 6 -0.990670 1 Cl s
150 0.990226 7 Cl s 79 -0.965985 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.771087D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.121823 3 C s 129 -1.868749 6 C s
51 -1.855663 2 C s 76 1.686849 3 C s
125 -0.947511 6 C s 47 -0.933273 2 C s
57 -0.584627 2 C dxz 48 -0.579611 2 C px
22 0.570518 1 Cl s 166 0.572344 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.780109D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.895690 2 C s 125 -0.879580 6 C s
141 -0.693135 6 C dxz 62 0.647758 2 C dxy
129 0.633073 6 C s 51 -0.617195 2 C s
79 -0.532114 3 C pz 140 -0.514860 6 C dxy
183 0.498099 8 H s 213 -0.499886 11 H s
Vector 188 Occ=0.000000D+00 E= 3.826274D+00
MO Center= -6.1D-01, 8.5D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.646939 3 C s 51 -2.751406 2 C s
129 -2.753833 6 C s 76 -1.746874 3 C s
78 1.181169 3 C py 97 -1.175703 4 H s
107 -1.174278 5 H s 72 1.093351 3 C s
108 -0.974529 5 H s 98 -0.965973 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844660D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.369217 3 C pz 193 -1.219589 9 H s
203 1.218762 10 H s 79 1.072481 3 C pz
98 1.076145 4 H s 108 -1.063189 5 H s
78 -1.033505 3 C py 61 0.974933 2 C dxx
43 0.904387 2 C s 121 -0.905054 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879649D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.219528 3 C s 129 -1.957761 6 C s
51 -1.943211 2 C s 82 -0.677618 3 C py
97 -0.623665 4 H s 107 -0.618122 5 H s
128 0.606165 6 C pz 6 -0.598233 1 Cl s
150 -0.599629 7 Cl s 100 -0.583033 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918074D+00
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.965380 2 C s 129 -2.953447 6 C s
79 -1.595386 3 C pz 49 -1.126882 2 C py
6 0.988239 1 Cl s 150 -0.985469 7 Cl s
47 -0.906415 2 C s 125 0.888088 6 C s
81 0.831602 3 C px 126 -0.830917 6 C px
Vector 192 Occ=0.000000D+00 E= 3.944578D+00
MO Center= -3.6D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.476452 2 C s 129 -2.440010 6 C s
50 -1.168017 2 C pz 127 0.952381 6 C py
81 0.854091 3 C px 82 0.828144 3 C py
77 -0.763876 3 C px 191 0.661433 8 H pz
130 0.649413 6 C px 98 -0.638528 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948623D+00
MO Center= -2.6D-01, 4.3D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.339044 3 C s 50 -1.417270 2 C pz
72 -1.244052 3 C s 80 1.220423 3 C s
47 -1.042541 2 C s 125 -1.042592 6 C s
127 -1.016369 6 C py 150 -0.962864 7 Cl s
6 -0.954952 1 Cl s 93 -0.907538 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.027421D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.505501 2 C s 129 -3.510908 6 C s
22 -1.213509 1 Cl s 166 1.217046 7 Cl s
193 -1.209592 9 H s 203 1.210379 10 H s
77 -1.192386 3 C px 122 -1.045574 6 C px
81 0.768481 3 C px 209 -0.748700 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048570D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.456515 3 C s 47 -2.917791 2 C s
125 -2.897802 6 C s 80 2.569154 3 C s
78 -1.361019 3 C py 72 -1.250157 3 C s
48 -1.198424 2 C px 126 1.137495 6 C px
51 -1.110376 2 C s 129 -1.066603 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086418D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.451137 2 C s 129 -4.450774 6 C s
22 -2.096248 1 Cl s 166 2.096633 7 Cl s
47 1.671475 2 C s 125 -1.676939 6 C s
6 1.168223 1 Cl s 150 -1.170398 7 Cl s
73 -1.093113 3 C px 184 -1.036804 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133546D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.859230 3 C s 76 2.701182 3 C s
72 -1.428737 3 C s 78 -1.372700 3 C py
95 -1.162806 3 C dzz 77 1.002011 3 C px
61 -0.914935 2 C dxx 79 -0.890876 3 C pz
126 -0.884926 6 C px 47 0.837874 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314674D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.770694 1 Cl s 150 5.789041 7 Cl s
51 4.121194 2 C s 129 4.125219 6 C s
22 -3.997739 1 Cl s 166 -4.004287 7 Cl s
5 2.771230 1 Cl s 149 2.780241 7 Cl s
37 -2.225368 1 Cl dzz 179 -2.176912 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391726D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.689773 1 Cl s 150 -8.569758 7 Cl s
5 4.717370 1 Cl s 149 -4.653179 7 Cl s
32 -3.253174 1 Cl dxx 35 -3.235373 1 Cl dyy
176 3.201764 7 Cl dxx 37 -3.155110 1 Cl dzz
179 3.146960 7 Cl dyy 181 3.161601 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.403372D+00
MO Center= 4.7D-03, 1.2D-02, 3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.795100 7 Cl s 6 6.654602 1 Cl s
149 3.580284 7 Cl s 5 3.504162 1 Cl s
176 -2.539763 7 Cl dxx 32 -2.506239 1 Cl dxx
35 -2.501498 1 Cl dyy 181 -2.497990 7 Cl dzz
179 -2.470588 7 Cl dyy 37 -2.346048 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.639326D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.557049 6 C s 51 5.521202 2 C s
22 -1.969361 1 Cl s 166 1.973217 7 Cl s
73 1.417210 3 C px 122 1.151243 6 C px
184 -0.998505 8 H s 214 1.002875 11 H s
45 0.988230 2 C py 77 0.990410 3 C px
Vector 202 Occ=0.000000D+00 E= 4.731158D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.617987 3 C s 51 -3.645184 2 C s
129 -3.607611 6 C s 76 -1.858552 3 C s
72 1.454552 3 C s 47 1.390186 2 C s
125 1.393586 6 C s 90 1.169753 3 C dxx
93 0.992516 3 C dyy 95 0.928747 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.858072D+00
MO Center= -3.2D-01, 2.3D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.174620 6 C s 51 2.071193 2 C s
52 1.474633 2 C px 131 1.009448 6 C py
184 -0.943275 8 H s 214 0.894315 11 H s
183 0.851572 8 H s 132 0.846260 6 C pz
213 -0.817235 11 H s 44 -0.716266 2 C px
Vector 204 Occ=0.000000D+00 E= 4.860352D+00
MO Center= -2.6D-01, 5.6D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.784003 3 C s 51 -1.396107 2 C s
76 -1.252795 3 C s 129 -1.208769 6 C s
72 1.138286 3 C s 44 -1.059271 2 C px
203 -0.949879 10 H s 193 -0.930894 9 H s
95 0.904812 3 C dzz 93 0.877907 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923360D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.346386 2 C s 129 -2.355160 6 C s
82 1.239910 3 C py 75 1.220668 3 C pz
97 1.113744 4 H s 107 -1.114228 5 H s
83 -1.073436 3 C pz 98 -1.045519 4 H s
108 1.044523 5 H s 74 -0.895091 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590164D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.420414 2 C s 125 -6.387632 6 C s
43 4.224775 2 C s 121 -4.183194 6 C s
55 -2.269769 2 C dxx 58 -2.276827 2 C dyy
60 -2.281052 2 C dzz 136 2.261200 6 C dyy
138 2.261082 6 C dzz 133 2.246860 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598377D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.188907 6 C s 47 4.113362 2 C s
121 4.081480 6 C s 43 4.031783 2 C s
76 3.583472 3 C s 72 3.312388 3 C s
133 -2.026628 6 C dxx 136 -2.000847 6 C dyy
138 -1.996153 6 C dzz 55 -1.977899 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.676699D+00
MO Center= -5.8D-01, 8.0D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.731297 3 C s 72 5.027404 3 C s
47 -4.178431 2 C s 125 -4.152938 6 C s
87 -2.777402 3 C dyy 89 -2.782932 3 C dzz
84 -2.746823 3 C dxx 95 -2.643498 3 C dzz
93 -2.583163 3 C dyy 90 -2.505845 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415811D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.803399 7 Cl s 6 3.782122 1 Cl s
149 3.413819 7 Cl s 5 3.394669 1 Cl s
147 -2.229005 7 Cl s 3 -2.216653 1 Cl s
170 -1.861961 7 Cl dxx 173 -1.861883 7 Cl dyy
175 -1.862381 7 Cl dzz 26 -1.849727 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416873D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.794708 1 Cl s 150 -3.773879 7 Cl s
5 3.464944 1 Cl s 149 -3.445953 7 Cl s
3 -2.229104 1 Cl s 147 2.216753 7 Cl s
26 -1.868478 1 Cl dxx 29 -1.870571 1 Cl dyy
31 -1.874270 1 Cl dzz 170 1.859673 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582024D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.110031 1 Cl py 8 2.093313 1 Cl py
156 2.073107 7 Cl pz 153 2.056804 7 Cl pz
14 -1.504490 1 Cl py 159 -1.479510 7 Cl pz
10 -1.209537 1 Cl px 7 -1.200045 1 Cl px
154 -0.978070 7 Cl px 151 -0.970217 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585020D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.343371 1 Cl py 8 2.325309 1 Cl py
156 -1.870498 7 Cl pz 153 -1.856182 7 Cl pz
14 -1.672945 1 Cl py 154 1.435717 7 Cl px
151 1.424561 7 Cl px 159 1.336081 7 Cl pz
157 -1.024305 7 Cl px 17 0.917222 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597627D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.338058 1 Cl px 7 2.322783 1 Cl px
13 -1.686375 1 Cl px 154 1.693438 7 Cl px
151 1.682199 7 Cl px 155 1.601524 7 Cl py
152 1.591178 7 Cl py 157 -1.220006 7 Cl px
158 -1.156359 7 Cl py 51 -1.113393 2 C s
Vector 214 Occ=0.000000D+00 E= 2.600846D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.224567 3 C s 10 2.089906 1 Cl px
7 2.076770 1 Cl px 154 -2.056017 7 Cl px
151 -2.042925 7 Cl px 13 -1.509818 1 Cl px
157 1.483518 7 Cl px 155 -1.271747 7 Cl py
152 -1.263847 7 Cl py 11 1.223398 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695608D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.488718 1 Cl pz 12 2.481990 1 Cl pz
152 1.962416 7 Cl py 155 1.957012 7 Cl py
15 -1.945967 1 Cl pz 158 -1.535875 7 Cl py
18 1.463339 1 Cl pz 153 -1.274276 7 Cl pz
156 -1.270728 7 Cl pz 76 -1.232772 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725556D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537363 1 Cl pz 12 2.524763 1 Cl pz
47 -2.202752 2 C s 125 2.202586 6 C s
15 -2.010138 1 Cl pz 152 -1.820865 7 Cl py
155 -1.811523 7 Cl py 18 1.547405 1 Cl pz
158 1.446396 7 Cl py 153 1.427156 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476908D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.947920 3 C s 47 3.934033 2 C s
125 3.944046 6 C s 72 3.790324 3 C s
43 3.311838 2 C s 121 3.315872 6 C s
68 -2.889185 3 C s 39 -2.439234 2 C s
117 -2.443253 6 C s 80 -2.126554 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495132D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.552574 2 C s 125 -7.555122 6 C s
43 3.525908 2 C s 121 -3.523495 6 C s
39 -3.190972 2 C s 117 3.190440 6 C s
61 -2.456964 2 C dxx 142 2.404680 6 C dyy
66 -2.272251 2 C dzz 144 2.245588 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549334D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.698455 3 C s 47 -5.916880 2 C s
125 -5.905534 6 C s 72 3.567908 3 C s
68 -3.503320 3 C s 95 -2.711948 3 C dzz
80 2.633746 3 C s 93 -2.635734 3 C dyy
90 -2.563109 3 C dxx 87 -2.147403 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211387D+02
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.403721 7 Cl s 2 1.394991 1 Cl s
147 -1.252489 7 Cl s 3 -1.244698 1 Cl s
145 -1.103172 7 Cl s 1 -1.096311 1 Cl s
150 0.856206 7 Cl s 6 0.850858 1 Cl s
149 0.764019 7 Cl s 5 0.759208 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211473D+02
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.403789 1 Cl s 146 -1.395059 7 Cl s
3 -1.252826 1 Cl s 147 1.245037 7 Cl s
1 -1.103185 1 Cl s 145 1.096325 7 Cl s
6 0.852273 1 Cl s 150 -0.846999 7 Cl s
5 0.775333 1 Cl s 149 -0.770566 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019708D+02
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 3.2D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050104D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565074 6 C s 117 0.455278 6 C s
125 0.058163 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050094D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565074 2 C s 39 0.455277 2 C s
47 0.058034 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044532D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455101 3 C s
76 0.064860 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778061D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609915 7 Cl s 147 0.503182 7 Cl s
146 -0.328044 7 Cl s 145 -0.121783 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.778002D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609915 1 Cl s 3 0.503182 1 Cl s
2 -0.328044 1 Cl s 1 -0.121783 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513503D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.994424 7 Cl py 153 -0.623227 7 Cl pz
151 -0.371984 7 Cl px 155 0.267011 7 Cl py
156 -0.167342 7 Cl pz 154 -0.099881 7 Cl px
158 0.043544 7 Cl py 159 -0.027276 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513444D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.194629 1 Cl pz 12 0.320768 1 Cl pz
7 -0.277630 1 Cl px 8 -0.106995 1 Cl py
10 -0.074545 1 Cl px 15 0.052299 1 Cl pz
11 -0.028729 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505539D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043658 7 Cl pz 152 0.653490 7 Cl py
156 0.280206 7 Cl pz 155 0.175452 7 Cl py
159 0.045439 7 Cl pz 158 0.028451 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505483D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.998579 1 Cl px 8 -0.700310 1 Cl py
10 0.268102 1 Cl px 11 -0.188025 1 Cl py
9 0.169351 1 Cl pz 12 0.045467 1 Cl pz
13 0.043466 1 Cl px 14 -0.030505 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503950D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.174172 7 Cl px 152 0.316243 7 Cl py
154 0.315186 7 Cl px 153 -0.196232 7 Cl pz
155 0.084889 7 Cl py 156 -0.052677 7 Cl pz
157 0.050262 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503892D+00
MO Center= -9.0D-01, -1.2D-02, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.007466 1 Cl py 7 0.665049 1 Cl px
11 0.270438 1 Cl py 9 0.244785 1 Cl pz
10 0.178520 1 Cl px 12 0.065708 1 Cl pz
14 0.043141 1 Cl py 13 0.028448 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.127043D+00
MO Center= -4.6D-02, 6.8D-02, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.365378 1 Cl s 149 0.366753 7 Cl s
43 0.204715 2 C s 121 0.205284 6 C s
4 -0.200060 1 Cl s 148 -0.200807 7 Cl s
72 0.162218 3 C s 6 0.113233 1 Cl s
150 0.113651 7 Cl s 3 -0.108902 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.100005D+00
MO Center= 8.6D-02, -1.2D-01, -8.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449754 1 Cl s 149 -0.448866 7 Cl s
4 -0.246276 1 Cl s 148 0.245791 7 Cl s
43 0.171214 2 C s 121 -0.170486 6 C s
6 0.148388 1 Cl s 150 -0.148115 7 Cl s
3 -0.134110 1 Cl s 147 0.133843 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.949724D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341679 1 Cl s 149 0.341261 7 Cl s
72 -0.326556 3 C s 4 -0.185151 1 Cl s
148 -0.184921 7 Cl s 43 -0.150111 2 C s
121 -0.150203 6 C s 6 0.127508 1 Cl s
150 0.127341 7 Cl s 68 0.118595 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006328D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313477 2 C s 121 -0.313459 6 C s
5 -0.258757 1 Cl s 149 0.258926 7 Cl s
4 0.140418 1 Cl s 148 -0.140498 7 Cl s
6 -0.116690 1 Cl s 150 0.116724 7 Cl s
39 -0.102526 2 C s 117 0.102515 6 C s
Vector 18 Occ=1.000000D+00 E=-8.188236D-01
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260134 3 C s 43 -0.215065 2 C s
121 -0.215011 6 C s 5 0.174679 1 Cl s
149 0.174710 7 Cl s 76 0.137823 3 C s
6 0.098009 1 Cl s 150 0.098066 7 Cl s
122 -0.096225 6 C px 4 -0.095045 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.169029D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184736 2 C px 80 -0.178236 3 C s
193 -0.144703 9 H s 203 -0.144856 10 H s
40 0.126961 2 C px 123 -0.116461 6 C py
48 0.108402 2 C px 124 -0.107924 6 C pz
16 0.107348 1 Cl px 74 -0.107112 3 C py
Vector 20 Occ=1.000000D+00 E=-7.070280D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.168242 3 C pz 18 -0.152578 1 Cl pz
51 0.132972 2 C s 129 -0.132681 6 C s
124 0.131891 6 C pz 45 -0.127390 2 C py
160 -0.126188 7 Cl px 71 0.115698 3 C pz
97 -0.116116 4 H s 107 0.116112 5 H s
Vector 21 Occ=1.000000D+00 E=-6.664767D-01
MO Center= -1.6D-01, 2.2D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.186255 1 Cl pz 162 0.167799 7 Cl pz
73 0.151717 3 C px 123 0.146363 6 C py
161 -0.140465 7 Cl py 45 -0.132206 2 C py
46 -0.129076 2 C pz 122 -0.126879 6 C px
9 -0.118357 1 Cl pz 6 -0.115067 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.478699D-01
MO Center= 6.0D-02, -8.2D-02, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.262955 1 Cl pz 161 0.245519 7 Cl py
9 -0.165967 1 Cl pz 152 -0.154342 7 Cl py
124 0.149895 6 C pz 46 -0.144949 2 C pz
160 -0.125965 7 Cl px 15 0.121936 1 Cl pz
6 -0.121174 1 Cl s 150 -0.120673 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.249215D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197336 2 C px 16 0.160929 1 Cl px
48 0.156509 2 C px 122 0.157238 6 C px
73 -0.135009 3 C px 193 -0.131694 9 H s
40 0.130913 2 C px 203 0.131493 10 H s
160 0.128821 7 Cl px 118 0.103095 6 C px
Vector 24 Occ=1.000000D+00 E=-6.039686D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203016 7 Cl pz 17 0.184230 1 Cl py
74 -0.146524 3 C py 18 -0.131568 1 Cl pz
153 -0.125434 7 Cl pz 97 -0.122678 4 H s
107 -0.122729 5 H s 78 -0.115894 3 C py
45 0.114829 2 C py 8 -0.112611 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.798038D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.193172 1 Cl pz 75 0.186188 3 C pz
161 -0.184136 7 Cl py 97 -0.171836 4 H s
107 0.171720 5 H s 51 -0.154537 2 C s
129 0.154621 6 C s 79 0.140307 3 C pz
74 -0.139126 3 C py 71 0.128548 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384586D-01
MO Center= 1.2D-01, -1.7D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.431325 3 C s 160 0.379928 7 Cl px
17 -0.287953 1 Cl py 16 -0.245859 1 Cl px
163 0.229263 7 Cl px 151 -0.226824 7 Cl px
8 0.171996 1 Cl py 20 -0.171183 1 Cl py
157 0.169940 7 Cl px 19 -0.152889 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.259915D-01
MO Center= 7.5D-02, -1.0D-01, -6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357414 7 Cl px 17 0.287275 1 Cl py
16 0.241818 1 Cl px 163 0.219890 7 Cl px
151 -0.213407 7 Cl px 20 0.175495 1 Cl py
8 -0.170893 1 Cl py 157 0.160687 7 Cl px
19 0.151004 1 Cl px 7 -0.144401 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.032948D-01
MO Center= 1.6D-01, -2.3D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.335479 7 Cl pz 16 0.276870 1 Cl px
17 -0.274041 1 Cl py 165 0.211866 7 Cl pz
153 -0.201621 7 Cl pz 161 0.189975 7 Cl py
19 0.177860 1 Cl px 20 -0.166782 1 Cl py
7 -0.165777 1 Cl px 8 0.163242 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.518189D-01
MO Center= 1.2D-01, -1.5D-01, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318982 7 Cl pz 80 -0.305432 3 C s
16 0.296074 1 Cl px 17 -0.225629 1 Cl py
165 -0.205178 7 Cl pz 161 -0.197213 7 Cl py
19 0.192617 1 Cl px 153 0.188887 7 Cl pz
7 -0.176228 1 Cl px 20 -0.144460 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722918D-01
MO Center= -1.7D-02, 1.1D-02, -1.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.856042 2 C s 129 1.848600 6 C s
80 -1.371565 3 C s 22 -1.187710 1 Cl s
166 -1.180828 7 Cl s 47 0.802505 2 C s
125 0.799214 6 C s 54 -0.496556 2 C pz
131 -0.468574 6 C py 21 -0.411243 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.647437D-01
MO Center= 5.6D-03, 7.0D-03, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.215078 6 C s 51 1.196660 2 C s
166 1.067069 7 Cl s 22 -1.054883 1 Cl s
54 -0.510775 2 C pz 25 -0.402420 1 Cl pz
125 -0.393464 6 C s 47 0.385687 2 C s
131 0.382768 6 C py 21 -0.371212 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436353D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.102232 3 C s 76 0.853386 3 C s
185 -0.759894 8 H s 215 -0.760676 11 H s
53 -0.513935 2 C py 195 -0.510669 9 H s
205 -0.511819 10 H s 166 0.489453 7 Cl s
22 0.486934 1 Cl s 131 0.431323 6 C py
Vector 33 Occ=0.000000D+00 E=-1.177483D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.058896 5 H s 99 1.011865 4 H s
129 -0.859197 6 C s 215 0.798275 11 H s
51 0.774088 2 C s 195 -0.776078 9 H s
205 0.738015 10 H s 185 -0.725017 8 H s
83 0.697912 3 C pz 108 -0.423966 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175141D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.752543 3 C s 51 -1.469690 2 C s
129 -1.419207 6 C s 185 1.213052 8 H s
215 1.166597 11 H s 99 -0.761562 4 H s
109 -0.695767 5 H s 76 0.682135 3 C s
205 -0.631435 10 H s 195 -0.584669 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046639D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.500577 6 C py 195 1.467266 9 H s
205 -1.466376 10 H s 99 1.336230 4 H s
109 -1.338804 5 H s 82 -1.177830 3 C py
54 -1.110400 2 C pz 81 -1.063832 3 C px
52 1.014817 2 C px 22 -0.860908 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.601404D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.525539 3 C s 195 1.967949 9 H s
205 1.971241 10 H s 51 -1.935935 2 C s
129 -1.944485 6 C s 99 -1.431821 4 H s
109 -1.430988 5 H s 215 -0.848558 11 H s
185 -0.843342 8 H s 53 -0.766417 2 C py
Vector 37 Occ=0.000000D+00 E=-8.231175D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.234307 3 C s 51 -10.374254 2 C s
129 -10.378491 6 C s 82 -2.973394 3 C py
130 2.891716 6 C px 52 -2.217147 2 C px
81 2.169815 3 C px 53 -2.154855 2 C py
76 2.100477 3 C s 83 -1.909311 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.494011D-02
MO Center= -8.8D-02, 1.2D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.428448 8 H s 215 -2.429008 11 H s
195 -1.325353 9 H s 205 1.323231 10 H s
99 1.262970 4 H s 109 -1.263187 5 H s
132 -1.062299 6 C pz 54 -1.020630 2 C pz
22 -0.681243 1 Cl s 166 0.673979 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.081725D-02
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.073818 2 C s 129 -5.046385 6 C s
130 2.757188 6 C px 53 2.267325 2 C py
52 1.923629 2 C px 83 1.872173 3 C pz
99 1.625454 4 H s 109 -1.623954 5 H s
22 -1.375832 1 Cl s 166 1.372150 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.043227D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.348307 3 C s 22 -2.601138 1 Cl s
166 -2.609431 7 Cl s 129 1.691938 6 C s
51 1.680371 2 C s 54 -1.613948 2 C pz
82 -1.524811 3 C py 131 -1.379877 6 C py
25 -1.196666 1 Cl pz 81 1.119192 3 C px
Vector 41 Occ=0.000000D+00 E=-4.051672D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.634810 2 C s 129 -4.639918 6 C s
22 -2.643255 1 Cl s 166 2.616480 7 Cl s
99 -2.410470 4 H s 109 2.411627 5 H s
131 2.058765 6 C py 81 -2.004877 3 C px
185 -2.005962 8 H s 215 2.007900 11 H s
Vector 42 Occ=0.000000D+00 E=-3.296792D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.657281 3 C s 51 -1.935103 2 C s
129 -1.838915 6 C s 166 -1.657173 7 Cl s
22 -1.631720 1 Cl s 25 -1.372436 1 Cl pz
167 1.322884 7 Cl px 195 1.003319 9 H s
205 0.999278 10 H s 131 -0.789923 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761017D-02
MO Center= -1.9D-01, 2.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.755201 3 C s 51 -8.775076 2 C s
129 -8.726350 6 C s 130 3.599443 6 C px
82 -2.552893 3 C py 54 -2.306458 2 C pz
52 -2.156873 2 C px 53 -2.031068 2 C py
81 1.852641 3 C px 76 1.733625 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635018D-02
MO Center= 3.6D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.336540 2 C s 129 -10.384760 6 C s
81 4.617012 3 C px 130 3.378017 6 C px
53 3.314469 2 C py 83 2.258702 3 C pz
82 1.903147 3 C py 54 1.652739 2 C pz
25 -1.344243 1 Cl pz 167 -1.209577 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.446047D-02
MO Center= -7.8D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.785358 3 C s 51 -2.954658 2 C s
129 -2.952910 6 C s 76 -1.707958 3 C s
166 1.578117 7 Cl s 22 1.566794 1 Cl s
82 -1.520645 3 C py 131 1.260821 6 C py
99 -1.248408 4 H s 109 -1.237767 5 H s
Vector 46 Occ=0.000000D+00 E=-9.914457D-03
MO Center= -2.6D-01, 3.5D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.450095 2 C s 129 -3.270079 6 C s
53 2.200707 2 C py 132 -1.902993 6 C pz
22 -1.815799 1 Cl s 166 1.811588 7 Cl s
131 1.633992 6 C py 54 -1.541402 2 C pz
83 1.453510 3 C pz 130 1.288124 6 C px
Vector 47 Occ=0.000000D+00 E=-8.962144D-03
MO Center= 6.8D-02, -8.9D-02, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.108914 2 C s 129 -2.859217 6 C s
81 1.915922 3 C px 53 1.882222 2 C py
132 -1.796020 6 C pz 169 1.400680 7 Cl pz
24 -1.305985 1 Cl py 82 1.298696 3 C py
22 -1.049888 1 Cl s 166 1.040579 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.613739D-03
MO Center= 7.7D-02, -1.0D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.220756 3 C s 129 -9.432917 6 C s
51 -9.347457 2 C s 82 -1.933344 3 C py
205 1.799169 10 H s 195 1.776955 9 H s
81 1.454076 3 C px 99 -1.248491 4 H s
83 -1.227899 3 C pz 109 -1.226838 5 H s
Vector 49 Occ=0.000000D+00 E= 7.786084D-03
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.209746 6 C s 51 13.142999 2 C s
83 3.916789 3 C pz 81 3.415912 3 C px
22 -3.135360 1 Cl s 166 3.134689 7 Cl s
195 -2.825347 9 H s 205 2.838955 10 H s
99 2.758561 4 H s 109 -2.766186 5 H s
Vector 50 Occ=0.000000D+00 E= 9.793703D-03
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.124582 2 C s 129 11.032884 6 C s
80 -8.039655 3 C s 82 3.486410 3 C py
81 -2.533338 3 C px 132 -2.466150 6 C pz
185 -2.300574 8 H s 215 -2.294874 11 H s
83 2.263157 3 C pz 195 -2.030275 9 H s
Vector 51 Occ=0.000000D+00 E= 1.351463D-02
MO Center= -6.5D-01, 9.0D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.375789 2 C s 129 -20.448441 6 C s
52 8.682998 2 C px 22 -7.821005 1 Cl s
166 7.817534 7 Cl s 195 7.385143 9 H s
205 -7.387928 10 H s 131 7.213877 6 C py
215 4.829255 11 H s 130 4.801040 6 C px
Vector 52 Occ=0.000000D+00 E= 1.469748D-02
MO Center= -6.0D-01, 8.0D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.824635 3 C s 51 -4.779942 2 C s
129 -4.660649 6 C s 185 4.052687 8 H s
215 4.015737 11 H s 99 -3.505805 4 H s
109 -3.514674 5 H s 52 -2.741747 2 C px
132 2.626981 6 C pz 195 -2.267823 9 H s
Vector 53 Occ=0.000000D+00 E= 2.718060D-02
MO Center= -1.1D+00, 1.4D+00, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.505482 6 C s 51 11.955482 2 C s
81 6.732995 3 C px 99 -5.673697 4 H s
109 5.683128 5 H s 82 5.126867 3 C py
205 3.967454 10 H s 195 -3.857877 9 H s
53 3.556401 2 C py 185 3.434705 8 H s
Vector 54 Occ=0.000000D+00 E= 2.783071D-02
MO Center= 3.9D-01, -4.8D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.053345 2 C s 129 4.646757 6 C s
215 -4.408315 11 H s 185 -4.084587 8 H s
80 3.729217 3 C s 76 2.952860 3 C s
130 2.646670 6 C px 52 -2.082002 2 C px
168 -2.043397 7 Cl py 23 1.955151 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.921591D-02
MO Center= 8.5D-03, -1.0D-02, -7.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.098612 3 C pz 185 7.050489 8 H s
215 -7.052244 11 H s 99 5.701403 4 H s
109 -5.685109 5 H s 53 5.490369 2 C py
132 -4.505858 6 C pz 81 4.141111 3 C px
130 3.333282 6 C px 51 3.001507 2 C s
Vector 56 Occ=0.000000D+00 E= 4.018590D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.632823 3 C pz 52 -4.973804 2 C px
132 -4.560266 6 C pz 99 4.117324 4 H s
109 -4.102637 5 H s 185 3.417552 8 H s
215 -3.414373 11 H s 82 -3.330856 3 C py
195 -3.078543 9 H s 205 3.051684 10 H s
Vector 57 Occ=0.000000D+00 E= 4.631280D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.002616 3 C s 51 -14.669013 2 C s
129 -14.598025 6 C s 205 6.168051 10 H s
195 6.137245 9 H s 109 -4.594561 5 H s
99 -4.555973 4 H s 53 -4.368488 2 C py
132 -3.390837 6 C pz 166 3.375092 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.156311D-02
MO Center= 3.3D-02, -4.7D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.368399 1 Cl s 166 -10.347290 7 Cl s
54 8.235404 2 C pz 81 6.016574 3 C px
82 5.817700 3 C py 131 -5.170175 6 C py
130 4.863500 6 C px 132 4.304572 6 C pz
129 -3.557104 6 C s 51 3.472828 2 C s
Vector 59 Occ=0.000000D+00 E= 7.897937D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.356470 3 C s 129 -23.176872 6 C s
51 -22.967556 2 C s 130 9.806924 6 C px
82 -8.825595 3 C py 54 -7.556146 2 C pz
81 6.506072 3 C px 53 -5.880713 2 C py
83 -5.697942 3 C pz 22 -5.465849 1 Cl s
Vector 60 Occ=0.000000D+00 E= 8.360784D-02
MO Center= -8.5D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.464710 6 C s 51 17.152203 2 C s
22 -15.188350 1 Cl s 166 -15.246221 7 Cl s
80 -13.374717 3 C s 131 -5.976772 6 C py
25 -4.678763 1 Cl pz 52 4.658261 2 C px
54 -3.785274 2 C pz 168 -3.008436 7 Cl py
Vector 61 Occ=0.000000D+00 E= 9.209850D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.391110 2 C s 129 -30.212840 6 C s
81 12.756692 3 C px 130 9.753903 6 C px
53 8.117680 2 C py 82 7.055565 3 C py
22 -6.102020 1 Cl s 166 6.067167 7 Cl s
52 5.197204 2 C px 83 3.586063 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.042801D-01
MO Center= 3.2D-02, -3.8D-02, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.253180 6 C s 51 14.680474 2 C s
52 10.249076 2 C px 131 7.654633 6 C py
195 5.803303 9 H s 205 -5.765377 10 H s
130 5.163722 6 C px 215 4.954461 11 H s
185 -4.861653 8 H s 83 4.775156 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.096363D-01
MO Center= -4.5D-02, 6.6D-02, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.960299 2 C s 129 32.764407 6 C s
80 -28.964543 3 C s 22 -11.266607 1 Cl s
166 -11.285230 7 Cl s 76 -7.344735 3 C s
185 -4.255957 8 H s 215 -4.197464 11 H s
184 -3.774965 8 H s 214 -3.741107 11 H s
Vector 64 Occ=0.000000D+00 E= 1.485835D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.458267 2 C s 129 -56.286304 6 C s
22 -20.297549 1 Cl s 166 20.330121 7 Cl s
81 9.939854 3 C px 52 8.417992 2 C px
131 8.385807 6 C py 130 6.516319 6 C px
53 5.797509 2 C py 25 -4.998399 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.662268D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.031088 3 C s 22 -10.770278 1 Cl s
166 -10.670793 7 Cl s 129 -10.231799 6 C s
51 -9.944690 2 C s 82 -5.998827 3 C py
54 -5.432898 2 C pz 98 -5.132708 4 H s
108 -5.112136 5 H s 81 4.436707 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964201D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.627724 3 C s 51 4.794894 2 C s
129 4.730316 6 C s 80 -3.203754 3 C s
72 -3.089706 3 C s 82 2.419523 3 C py
98 -1.940717 4 H s 108 -1.936141 5 H s
81 -1.755197 3 C px 47 -1.729739 2 C s
Vector 67 Occ=0.000000D+00 E= 2.077028D-01
MO Center= 1.8D-02, -2.2D-02, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.074580 3 C s 166 -2.941528 7 Cl s
22 -2.879701 1 Cl s 54 -1.788519 2 C pz
82 -1.740976 3 C py 125 -1.432555 6 C s
47 -1.401638 2 C s 81 1.249936 3 C px
130 1.164190 6 C px 83 -1.135438 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270881D-01
MO Center= -2.6D-02, 4.2D-02, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.625645 2 C s 125 -5.587321 6 C s
150 2.571119 7 Cl s 6 -2.550053 1 Cl s
52 -2.258482 2 C px 43 -1.858414 2 C s
121 1.847169 6 C s 81 1.726469 3 C px
131 -1.581316 6 C py 21 -1.459407 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.363536D-01
MO Center= -7.6D-02, 1.2D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.353476 2 C s 129 17.808724 6 C s
22 -10.366675 1 Cl s 166 -10.370543 7 Cl s
214 -4.149409 11 H s 184 -4.117247 8 H s
25 -3.532504 1 Cl pz 131 -3.478621 6 C py
98 -2.998678 4 H s 185 -2.830949 8 H s
Vector 70 Occ=0.000000D+00 E= 2.379413D-01
MO Center= 4.5D-02, 1.1D-01, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.676841 2 C s 80 -6.497085 3 C s
82 4.000876 3 C py 83 -3.978561 3 C pz
109 3.853464 5 H s 81 3.018986 3 C px
125 2.974447 6 C s 108 2.941381 5 H s
76 -2.710020 3 C s 195 -2.632940 9 H s
Vector 71 Occ=0.000000D+00 E= 2.379821D-01
MO Center= -2.7D-01, 2.0D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 11.747457 6 C s 80 -9.386575 3 C s
47 4.231103 2 C s 76 -3.964417 3 C s
125 3.797081 6 C s 131 3.758432 6 C py
52 -3.579393 2 C px 82 -3.517276 3 C py
205 -3.482482 10 H s 99 3.173974 4 H s
Vector 72 Occ=0.000000D+00 E= 2.399007D-01
MO Center= 5.7D-02, -1.0D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.493027 2 C px 131 5.195455 6 C py
195 4.321329 9 H s 205 -4.241903 10 H s
51 3.460561 2 C s 129 -3.464863 6 C s
83 3.103745 3 C pz 130 2.968299 6 C px
132 2.327048 6 C pz 82 -2.281094 3 C py
Vector 73 Occ=0.000000D+00 E= 2.619665D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.336597 2 C s 129 -7.373053 6 C s
132 5.563401 6 C pz 52 5.337636 2 C px
83 -5.175494 3 C pz 185 -5.041316 8 H s
215 5.054408 11 H s 125 -3.521768 6 C s
47 3.483519 2 C s 53 -3.414514 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710533D-01
MO Center= 2.6D-02, -3.3D-02, -1.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.962439 3 C s 51 -13.018144 2 C s
129 -13.049632 6 C s 76 -7.998242 3 C s
47 6.448077 2 C s 125 6.443350 6 C s
130 3.367835 6 C px 82 -2.384686 3 C py
53 -2.259851 2 C py 52 -2.191185 2 C px
Vector 75 Occ=0.000000D+00 E= 2.817094D-01
MO Center= 4.2D-02, -5.6D-02, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.045308 2 C s 129 -11.093127 6 C s
83 -5.695775 3 C pz 99 -4.811037 4 H s
109 4.806714 5 H s 52 4.635018 2 C px
82 4.445588 3 C py 22 -3.964860 1 Cl s
166 3.958112 7 Cl s 185 -3.732514 8 H s
Vector 76 Occ=0.000000D+00 E= 2.881115D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.874728 3 C s 129 -4.744593 6 C s
51 -4.637492 2 C s 76 -3.299198 3 C s
82 -2.423763 3 C py 81 1.785784 3 C px
6 -1.739084 1 Cl s 150 -1.730598 7 Cl s
83 -1.584339 3 C pz 22 -1.502743 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024741D-01
MO Center= 3.4D-03, -2.8D-03, -7.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.873910 2 C s 129 -19.886874 6 C s
81 5.007553 3 C px 166 4.461658 7 Cl s
22 -4.432429 1 Cl s 52 4.075076 2 C px
130 3.809402 6 C px 82 3.073837 3 C py
184 -2.303015 8 H s 214 2.311302 11 H s
Vector 78 Occ=0.000000D+00 E= 3.140858D-01
MO Center= 3.3D-02, -4.1D-02, -1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.820945 3 C s 51 -8.859955 2 C s
129 -8.852873 6 C s 47 -4.800901 2 C s
125 -4.815900 6 C s 76 -3.024277 3 C s
130 2.273997 6 C px 53 -1.821094 2 C py
82 -1.786524 3 C py 164 1.695659 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.191192D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.252052 2 C s 129 -4.185043 6 C s
52 2.996754 2 C px 205 -2.256816 10 H s
195 2.231528 9 H s 131 2.005252 6 C py
215 1.979474 11 H s 185 -1.969503 8 H s
130 1.765121 6 C px 132 1.473573 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.334186D-01
MO Center= 1.5D-02, -2.3D-02, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.985108 1 Cl s 166 8.976530 7 Cl s
80 -6.193109 3 C s 131 4.588137 6 C py
51 -4.408506 2 C s 129 -4.361906 6 C s
52 -4.233585 2 C px 195 -2.886930 9 H s
205 -2.889199 10 H s 184 2.520723 8 H s
Vector 81 Occ=0.000000D+00 E= 3.359174D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.560789 2 C s 129 -3.506175 6 C s
166 2.053524 7 Cl s 22 -1.999167 1 Cl s
52 -1.988363 2 C px 195 -1.946093 9 H s
205 1.912094 10 H s 82 1.862674 3 C py
131 -1.757814 6 C py 109 1.530876 5 H s
Vector 82 Occ=0.000000D+00 E= 3.427219D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.992080 3 C s 51 -13.260774 2 C s
129 -13.253477 6 C s 166 4.413315 7 Cl s
22 4.302927 1 Cl s 130 2.720146 6 C px
53 -2.019765 2 C py 52 -1.879141 2 C px
167 -1.643140 7 Cl px 109 -1.619022 5 H s
Vector 83 Occ=0.000000D+00 E= 3.465440D-01
MO Center= -2.1D-01, 2.8D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.856581 2 C s 125 -6.881006 6 C s
22 -5.211482 1 Cl s 166 5.110860 7 Cl s
82 -4.384843 3 C py 81 -4.012593 3 C px
131 3.414383 6 C py 54 -3.013562 2 C pz
99 2.952540 4 H s 109 -2.916336 5 H s
Vector 84 Occ=0.000000D+00 E= 3.896155D-01
MO Center= -4.2D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.026245 3 C s 129 -6.510853 6 C s
51 -6.438318 2 C s 76 3.818333 3 C s
22 -3.619002 1 Cl s 166 -3.609967 7 Cl s
47 2.833278 2 C s 125 2.752759 6 C s
205 2.758963 10 H s 195 2.732001 9 H s
Vector 85 Occ=0.000000D+00 E= 3.931044D-01
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.284914 6 C s 47 7.230972 2 C s
51 4.352029 2 C s 129 -4.239234 6 C s
204 3.753290 10 H s 194 -3.727020 9 H s
132 -2.609476 6 C pz 6 -2.340810 1 Cl s
150 2.328883 7 Cl s 81 2.164242 3 C px
Vector 86 Occ=0.000000D+00 E= 3.971141D-01
MO Center= -2.1D-04, 5.5D-03, 1.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.311762 3 C s 129 -9.808241 6 C s
51 -9.745970 2 C s 47 -6.680367 2 C s
125 -6.707494 6 C s 76 4.832114 3 C s
130 3.525366 6 C px 53 -3.041742 2 C py
215 -2.947417 11 H s 185 -2.932415 8 H s
Vector 87 Occ=0.000000D+00 E= 4.038588D-01
MO Center= -8.7D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.060904 1 Cl s 166 -5.055551 7 Cl s
131 -3.936223 6 C py 47 -3.683981 2 C s
125 3.645733 6 C s 6 -3.359160 1 Cl s
150 3.344910 7 Cl s 52 -2.870855 2 C px
54 2.718463 2 C pz 194 -2.639560 9 H s
Vector 88 Occ=0.000000D+00 E= 4.089822D-01
MO Center= -8.3D-01, 1.2D+00, 7.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.680072 3 C s 47 -3.215671 2 C s
125 -3.212969 6 C s 76 -2.920966 3 C s
78 -2.626437 3 C py 99 -2.633533 4 H s
109 -2.626328 5 H s 77 1.918362 3 C px
214 1.760753 11 H s 184 1.747015 8 H s
Vector 89 Occ=0.000000D+00 E= 4.292885D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.118613 2 C s 129 -6.119882 6 C s
131 4.934291 6 C py 52 4.895459 2 C px
82 -4.239442 3 C py 98 4.011455 4 H s
108 -4.025537 5 H s 83 3.280418 3 C pz
79 3.027584 3 C pz 81 -2.924498 3 C px
Vector 90 Occ=0.000000D+00 E= 4.337143D-01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.091374 1 Cl s 166 8.115295 7 Cl s
80 -7.877936 3 C s 47 7.467469 2 C s
125 7.438185 6 C s 6 -5.261839 1 Cl s
150 -5.240462 7 Cl s 82 3.069778 3 C py
54 2.968465 2 C pz 194 -2.962840 9 H s
Vector 91 Occ=0.000000D+00 E= 4.407114D-01
MO Center= 4.5D-02, -5.9D-02, -3.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.880306 2 C s 129 15.932036 6 C s
80 -14.735730 3 C s 47 4.521321 2 C s
125 4.499381 6 C s 150 -4.412421 7 Cl s
6 -4.382700 1 Cl s 76 -3.960122 3 C s
184 -3.240593 8 H s 214 -3.246355 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693834D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.061435 2 C s 125 -7.088221 6 C s
77 5.164828 3 C px 6 5.039680 1 Cl s
150 -5.036798 7 Cl s 22 -4.791320 1 Cl s
166 4.795377 7 Cl s 83 -4.443263 3 C pz
130 -4.346836 6 C px 126 3.579614 6 C px
Vector 93 Occ=0.000000D+00 E= 4.808815D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.815411 3 C s 76 19.370375 3 C s
51 -16.933346 2 C s 129 -16.255294 6 C s
47 -8.252459 2 C s 125 -8.017194 6 C s
108 -6.726654 5 H s 98 -6.682996 4 H s
82 -4.185212 3 C py 72 -4.078431 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865735D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.771236 6 C s 51 35.477970 2 C s
22 -9.964113 1 Cl s 166 9.859897 7 Cl s
125 -9.535296 6 C s 47 9.371493 2 C s
52 8.253267 2 C px 184 -6.701396 8 H s
214 6.684787 11 H s 130 5.726442 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164617D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.466761 7 Cl s 22 11.394912 1 Cl s
129 -10.865632 6 C s 51 -10.667285 2 C s
80 -10.708725 3 C s 54 3.944289 2 C pz
131 3.753226 6 C py 214 3.465109 11 H s
184 3.443400 8 H s 6 -3.082773 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276663D-01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.505298 2 C s 129 -19.363749 6 C s
47 -10.416242 2 C s 125 10.432486 6 C s
22 -5.373176 1 Cl s 166 5.354068 7 Cl s
81 4.893235 3 C px 77 -4.217915 3 C px
130 3.712666 6 C px 52 3.164037 2 C px
Vector 97 Occ=0.000000D+00 E= 5.514279D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.073030 3 C s 129 3.414695 6 C s
51 3.348618 2 C s 126 2.811395 6 C px
125 -2.672410 6 C s 47 -2.651986 2 C s
80 -2.383659 3 C s 150 -2.118811 7 Cl s
6 -2.102664 1 Cl s 50 -1.960541 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.592321D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.045241 6 C s 51 17.862707 2 C s
22 -8.017168 1 Cl s 166 8.006024 7 Cl s
81 3.281284 3 C px 79 -2.725480 3 C pz
6 2.582404 1 Cl s 150 -2.588185 7 Cl s
83 2.513526 3 C pz 53 2.404679 2 C py
Vector 99 Occ=0.000000D+00 E= 5.754866D-01
MO Center= -8.8D-02, 1.4D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.707500 3 C s 51 -17.789933 2 C s
129 -17.680528 6 C s 76 -10.636870 3 C s
125 3.521368 6 C s 47 3.480646 2 C s
82 -3.418257 3 C py 130 3.272421 6 C px
81 2.484517 3 C px 72 2.447788 3 C s
Vector 100 Occ=0.000000D+00 E= 5.988272D-01
MO Center= -3.2D-02, 3.9D-02, 2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.219886 2 C s 129 -4.097915 6 C s
47 -3.423175 2 C s 125 3.401826 6 C s
79 -2.061138 3 C pz 52 1.861148 2 C px
131 1.467232 6 C py 43 1.289696 2 C s
121 -1.289425 6 C s 48 -1.256694 2 C px
Vector 101 Occ=0.000000D+00 E= 6.288282D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.397210 2 C s 129 -5.359885 6 C s
47 -2.613939 2 C s 125 2.552056 6 C s
48 -2.038785 2 C px 43 1.448466 2 C s
121 -1.435313 6 C s 127 -1.381236 6 C py
52 1.359157 2 C px 150 1.348771 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.430898D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.057997 3 C s 47 -9.306278 2 C s
125 -9.320358 6 C s 51 7.726361 2 C s
129 7.737051 6 C s 80 -6.627318 3 C s
6 3.881844 1 Cl s 150 3.877026 7 Cl s
72 -3.497096 3 C s 22 -3.387659 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855620D-01
MO Center= 4.7D-02, -6.7D-02, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.560300 2 C s 129 -11.549126 6 C s
47 -10.127047 2 C s 125 10.122571 6 C s
6 6.583350 1 Cl s 150 -6.558665 7 Cl s
22 -4.269045 1 Cl s 166 4.267911 7 Cl s
43 2.574580 2 C s 121 -2.571781 6 C s
Vector 104 Occ=0.000000D+00 E= 7.062261D-01
MO Center= 3.4D-02, -4.2D-02, -2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.519499 3 C s 6 -6.666173 1 Cl s
150 -6.693485 7 Cl s 72 -4.859254 3 C s
129 -4.609730 6 C s 51 -4.577114 2 C s
47 -4.208706 2 C s 125 -4.178201 6 C s
22 3.550821 1 Cl s 166 3.566731 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.878262D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.572964 6 C s 47 5.540448 2 C s
6 -4.697809 1 Cl s 150 4.697153 7 Cl s
83 -3.111747 3 C pz 82 2.203639 3 C py
126 2.199669 6 C px 48 2.111673 2 C px
49 2.088648 2 C py 127 1.973672 6 C py
Vector 106 Occ=0.000000D+00 E= 8.109689D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.377420 3 C s 47 -6.155516 2 C s
125 -6.069504 6 C s 78 -2.522587 3 C py
126 2.191181 6 C px 77 1.842226 3 C px
6 1.629880 1 Cl s 52 1.629869 2 C px
79 -1.629130 3 C pz 150 1.559525 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.391219D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.840180 2 C s 129 -5.866660 6 C s
125 -5.800975 6 C s 47 5.753271 2 C s
6 -3.526291 1 Cl s 150 3.518865 7 Cl s
52 2.703588 2 C px 184 -1.875211 8 H s
214 1.877742 11 H s 43 -1.719068 2 C s
Vector 108 Occ=0.000000D+00 E= 8.453570D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.209456 3 C s 125 -5.405071 6 C s
47 -5.352919 2 C s 150 2.716004 7 Cl s
6 2.674744 1 Cl s 72 -2.371898 3 C s
51 2.327072 2 C s 78 -2.277201 3 C py
129 2.249691 6 C s 48 -2.201786 2 C px
Vector 109 Occ=0.000000D+00 E= 8.707497D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.747368 2 C px 127 3.572610 6 C py
47 3.136896 2 C s 125 -3.140841 6 C s
51 2.822503 2 C s 129 -2.822539 6 C s
77 -2.274512 3 C px 193 2.241489 9 H s
203 -2.243722 10 H s 78 -2.186507 3 C py
Vector 110 Occ=0.000000D+00 E= 8.915025D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.460207 3 C s 125 -3.555244 6 C s
47 -3.533782 2 C s 76 3.153828 3 C s
51 -2.630397 2 C s 129 -2.599704 6 C s
49 1.924194 2 C py 128 1.925925 6 C pz
72 -1.568495 3 C s 22 -1.428773 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.523686D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.883857 6 C s 6 3.852160 1 Cl s
47 -3.862428 2 C s 150 3.863717 7 Cl s
128 -2.444917 6 C pz 50 2.077550 2 C pz
121 1.430679 6 C s 43 1.421337 2 C s
61 1.375777 2 C dxx 78 1.346295 3 C py
Vector 112 Occ=0.000000D+00 E= 9.689768D-01
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.736030 6 C py 47 3.591576 2 C s
125 -3.553072 6 C s 48 3.035750 2 C px
51 2.825829 2 C s 129 -2.834060 6 C s
6 -2.732235 1 Cl s 150 2.707951 7 Cl s
77 -2.267258 3 C px 50 -2.179731 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.906535D-01
MO Center= -3.7D-01, 5.1D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.098152 6 C s 51 3.077172 2 C s
77 2.332501 3 C px 128 2.310403 6 C pz
22 -1.997111 1 Cl s 166 1.995832 7 Cl s
78 1.897516 3 C py 183 -1.687227 8 H s
213 1.686075 11 H s 50 1.660312 2 C pz
Vector 114 Occ=0.000000D+00 E= 9.996460D-01
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.760528 6 C s 51 7.716781 2 C s
79 -5.962917 3 C pz 128 4.060256 6 C pz
78 3.544577 3 C py 49 -2.654260 2 C py
50 2.600027 2 C pz 81 2.583622 3 C px
98 -2.550532 4 H s 108 2.533559 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006858D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.502448 3 C s 125 4.517919 6 C s
47 4.473755 2 C s 6 -3.477361 1 Cl s
150 -3.490146 7 Cl s 76 -1.927303 3 C s
121 -1.787606 6 C s 61 -1.778167 2 C dxx
43 -1.766708 2 C s 51 -1.619901 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018451D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.080928 2 C s 129 6.080481 6 C s
76 -5.975733 3 C s 80 -5.520801 3 C s
47 5.166046 2 C s 125 5.154337 6 C s
78 2.468222 3 C py 22 -2.198952 1 Cl s
48 2.193582 2 C px 166 -2.200772 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078272D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.324910 6 C s 47 6.246285 2 C s
80 -4.001677 3 C s 76 -3.824973 3 C s
126 -3.001526 6 C px 50 2.899846 2 C pz
22 2.237969 1 Cl s 166 2.217335 7 Cl s
72 -1.923312 3 C s 61 -1.782599 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083532D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.585068 2 C s 125 -6.531047 6 C s
77 2.642485 3 C px 51 2.422665 2 C s
129 -2.416629 6 C s 126 2.310674 6 C px
65 2.233211 2 C dyz 131 2.068112 6 C py
48 2.009050 2 C px 52 1.954489 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102938D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.658668 2 C s 125 -7.650490 6 C s
43 -3.075389 2 C s 121 3.075114 6 C s
131 2.610977 6 C py 48 2.592956 2 C px
64 -2.538024 2 C dyy 52 2.439707 2 C px
126 2.214097 6 C px 194 2.126123 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116996D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.696523 3 C s 126 3.323262 6 C px
95 2.942782 3 C dzz 49 -2.574591 2 C py
22 -2.552786 1 Cl s 166 -2.561491 7 Cl s
93 2.222169 3 C dyy 90 2.111630 3 C dxx
50 -1.877865 2 C pz 97 -1.789965 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121965D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.934119 3 C s 78 -3.182042 3 C py
76 2.788496 3 C s 63 -2.346693 2 C dxz
77 2.316158 3 C px 79 -2.054605 3 C pz
139 -1.974786 6 C dxx 150 -1.958555 7 Cl s
6 -1.942566 1 Cl s 43 -1.893236 2 C s
Vector 122 Occ=0.000000D+00 E= 1.143865D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.893103 2 C s 129 -7.865685 6 C s
6 -3.489293 1 Cl s 150 3.482881 7 Cl s
126 -3.340531 6 C px 50 -2.898685 2 C pz
49 -1.988073 2 C py 130 1.945066 6 C px
83 1.868634 3 C pz 52 1.748783 2 C px
Vector 123 Occ=0.000000D+00 E= 1.199158D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.747438 2 C s 129 -5.646321 6 C s
79 -2.334574 3 C pz 125 -2.085701 6 C s
47 1.874573 2 C s 48 1.513895 2 C px
77 -1.491952 3 C px 81 1.479999 3 C px
126 1.416947 6 C px 203 -1.376709 10 H s
Vector 124 Occ=0.000000D+00 E= 1.206146D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.663459 3 C s 47 5.379710 2 C s
125 5.296169 6 C s 129 -3.944574 6 C s
51 -3.772391 2 C s 61 -3.564874 2 C dxx
43 -3.375922 2 C s 121 -3.322988 6 C s
139 -3.211712 6 C dxx 94 2.890970 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214719D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.009981 6 C s 51 4.970455 2 C s
77 3.563545 3 C px 48 2.321861 2 C px
6 -2.207456 1 Cl s 150 2.204647 7 Cl s
63 2.168133 2 C dxz 126 2.158702 6 C px
47 1.843791 2 C s 139 -1.841057 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277646D+00
MO Center= -6.2D-01, 9.6D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.229604 6 C s 98 3.069157 4 H s
47 -2.750866 2 C s 108 -2.648663 5 H s
82 -2.392681 3 C py 81 -2.208459 3 C px
79 2.020019 3 C pz 121 -1.951490 6 C s
62 1.745970 2 C dxy 139 -1.754299 6 C dxx
Vector 127 Occ=0.000000D+00 E= 1.278112D+00
MO Center= -5.5D-01, 6.3D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.942393 3 C s 76 3.205001 3 C s
47 -2.909542 2 C s 108 -2.670456 5 H s
125 -2.370457 6 C s 126 2.306216 6 C px
22 -2.159141 1 Cl s 98 -2.159297 4 H s
166 -2.067406 7 Cl s 140 1.877194 6 C dxy
Vector 128 Occ=0.000000D+00 E= 1.282936D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.100089 6 C s 51 5.050896 2 C s
184 -2.985042 8 H s 214 -2.998882 11 H s
183 -2.408279 8 H s 213 -2.417838 11 H s
166 -2.104831 7 Cl s 22 -2.075195 1 Cl s
76 -2.078383 3 C s 128 -1.908788 6 C pz
Vector 129 Occ=0.000000D+00 E= 1.319216D+00
MO Center= -3.7D-01, 4.9D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 15.630787 6 C s 51 -12.995394 2 C s
47 9.609661 2 C s 125 -9.638015 6 C s
52 -3.989887 2 C px 130 -3.723589 6 C px
166 -3.728955 7 Cl s 121 3.674615 6 C s
144 3.582183 6 C dzz 49 3.387057 2 C py
Vector 130 Occ=0.000000D+00 E= 1.319808D+00
MO Center= -4.9D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.826219 3 C s 51 -15.094898 2 C s
129 -12.327595 6 C s 72 3.293135 3 C s
43 -2.847569 2 C s 76 -2.411655 3 C s
22 2.342368 1 Cl s 93 2.217595 3 C dyy
121 -2.188179 6 C s 82 -2.113363 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350568D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.281669 2 C s 129 -8.316514 6 C s
47 6.596025 2 C s 125 -6.608612 6 C s
22 -3.118113 1 Cl s 166 3.132689 7 Cl s
97 2.958449 4 H s 107 -2.953871 5 H s
79 2.186975 3 C pz 204 2.060352 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377472D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.944668 3 C s 47 -12.488321 2 C s
125 -12.485420 6 C s 80 8.525111 3 C s
72 -8.066887 3 C s 95 -6.235734 3 C dzz
93 -6.139672 3 C dyy 90 -5.771873 3 C dxx
43 3.720668 2 C s 51 -3.716174 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411084D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.786178 3 C s 47 3.399879 2 C s
125 3.278850 6 C s 64 -2.696441 2 C dyy
141 2.281083 6 C dxz 92 2.265953 3 C dxz
93 -2.222135 3 C dyy 94 -2.089852 3 C dyz
6 -1.998890 1 Cl s 150 -1.980592 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.413911D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.626574 2 C s 129 -14.678884 6 C s
22 -4.007024 1 Cl s 166 4.014328 7 Cl s
107 3.307578 5 H s 97 -3.288994 4 H s
125 -3.251095 6 C s 47 3.165859 2 C s
214 3.002716 11 H s 184 -2.972040 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459788D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.485724 3 C s 76 8.055830 3 C s
51 6.515893 2 C s 129 6.468939 6 C s
95 -3.080876 3 C dzz 72 -3.057945 3 C s
64 2.805087 2 C dyy 43 2.734136 2 C s
141 -2.714664 6 C dxz 121 2.699242 6 C s
Vector 136 Occ=0.000000D+00 E= 1.476634D+00
MO Center= -9.4D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.605412 2 C s 125 -8.542552 6 C s
61 -4.248598 2 C dxx 43 -3.413261 2 C s
121 3.422172 6 C s 193 3.402182 9 H s
203 -3.410575 10 H s 142 3.081487 6 C dyy
6 3.031033 1 Cl s 150 -3.043244 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.503032D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.477062 3 C s 80 -8.858848 3 C s
72 -6.420135 3 C s 125 -5.938160 6 C s
47 -5.850791 2 C s 93 -4.045989 3 C dyy
95 -3.856156 3 C dzz 78 -3.738930 3 C py
97 3.578913 4 H s 107 3.590633 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629389D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.211561 1 Cl s 150 12.206683 7 Cl s
22 -7.788461 1 Cl s 166 -7.790056 7 Cl s
80 4.534730 3 C s 51 4.218272 2 C s
129 4.223579 6 C s 37 -3.831878 1 Cl dzz
179 -3.786736 7 Cl dyy 181 -3.764135 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.658102D+00
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.788480 1 Cl s 150 -11.795911 7 Cl s
47 -5.453998 2 C s 125 5.465837 6 C s
22 -5.153896 1 Cl s 166 5.161145 7 Cl s
51 4.477468 2 C s 129 -4.466665 6 C s
37 -3.579198 1 Cl dzz 179 3.551551 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126571D+00
MO Center= 2.0D-01, -2.6D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.528833 1 Cl py 14 -1.353616 1 Cl py
125 -1.299632 6 C s 47 1.289729 2 C s
185 1.176346 8 H s 215 -1.181736 11 H s
160 1.137852 7 Cl px 162 -1.036428 7 Cl pz
157 -0.995111 7 Cl px 20 -0.983369 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134411D+00
MO Center= 1.9D-01, -2.6D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.472799 3 C s 17 1.450548 1 Cl py
14 -1.276464 1 Cl py 162 1.234536 7 Cl pz
159 -1.074774 7 Cl pz 20 -0.861117 1 Cl py
91 -0.828071 3 C dxy 160 -0.812042 7 Cl px
165 -0.762279 7 Cl pz 72 0.727607 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161464D+00
MO Center= 2.0D-01, -2.8D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.271307 3 C s 166 -2.643898 7 Cl s
22 -2.627558 1 Cl s 76 -1.446060 3 C s
54 -1.296958 2 C pz 82 -1.080715 3 C py
160 -1.083182 7 Cl px 16 1.068085 1 Cl px
13 -0.933492 1 Cl px 157 0.937451 7 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167057D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.737217 2 C s 129 -2.750712 6 C s
16 -1.524861 1 Cl px 13 1.318964 1 Cl px
161 -1.189550 7 Cl py 185 -1.163785 8 H s
215 1.164143 11 H s 22 -1.137305 1 Cl s
166 1.132404 7 Cl s 158 1.028154 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193661D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.315973 3 C s 51 -2.077718 2 C s
129 -2.088048 6 C s 125 -1.123108 6 C s
47 -1.103614 2 C s 22 -0.983950 1 Cl s
166 -0.987562 7 Cl s 16 0.954459 1 Cl px
172 0.816856 7 Cl dxz 195 0.812658 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213956D+00
MO Center= 1.5D-01, -2.1D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.189267 2 C s 129 -2.164634 6 C s
83 -1.329017 3 C pz 82 1.216206 3 C py
125 1.121071 6 C s 47 -1.104974 2 C s
99 -0.917004 4 H s 109 0.919049 5 H s
98 -0.875922 4 H s 108 0.878994 5 H s
Vector 146 Occ=0.000000D+00 E= 2.241438D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.571179 3 C s 80 3.174468 3 C s
47 -2.416629 2 C s 125 -2.364804 6 C s
72 -1.424266 3 C s 18 -1.367528 1 Cl pz
161 -1.225634 7 Cl py 93 -1.021143 3 C dyy
15 0.997704 1 Cl pz 90 -0.977599 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242494D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.732330 6 C s 47 2.667096 2 C s
6 -1.118689 1 Cl s 150 1.121248 7 Cl s
121 0.996501 6 C s 43 -0.983391 2 C s
171 0.893910 7 Cl dxy 27 -0.883163 1 Cl dxy
172 0.826125 7 Cl dxz 61 -0.806379 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258896D+00
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.501464 3 C s 76 7.203621 3 C s
51 -3.924638 2 C s 129 -3.929910 6 C s
47 -3.643248 2 C s 125 -3.615580 6 C s
72 -1.943074 3 C s 126 1.274936 6 C px
27 1.247480 1 Cl dxy 93 -1.064037 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.293396D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.910634 2 C s 129 -2.904921 6 C s
22 -1.700398 1 Cl s 166 1.697331 7 Cl s
18 1.357413 1 Cl pz 131 1.295967 6 C py
52 1.048589 2 C px 15 -0.992681 1 Cl pz
174 0.874156 7 Cl dyz 161 -0.824370 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323672D+00
MO Center= 1.0D-01, -1.4D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.530168 2 C s 129 -2.539460 6 C s
83 -1.171313 3 C pz 82 1.151720 3 C py
125 1.154338 6 C s 47 -1.145583 2 C s
99 -0.951634 4 H s 109 0.953197 5 H s
30 0.912575 1 Cl dyz 183 0.859518 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365054D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.133696 6 C s 51 3.084790 2 C s
52 1.993286 2 C px 132 1.415729 6 C pz
131 1.259157 6 C py 185 -1.092549 8 H s
215 1.095496 11 H s 214 1.048031 11 H s
184 -1.041739 8 H s 28 0.999926 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371662D+00
MO Center= 1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.534450 3 C s 80 3.628618 3 C s
51 -3.034481 2 C s 129 -3.007444 6 C s
72 -2.271923 3 C s 47 -1.959506 2 C s
125 -1.952111 6 C s 78 -1.637740 3 C py
95 -1.422619 3 C dzz 93 -1.298070 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414563D+00
MO Center= 5.4D-02, -7.1D-02, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.691071 3 C s 51 -3.355900 2 C s
129 -3.342596 6 C s 76 -2.146552 3 C s
125 1.681100 6 C s 47 1.664791 2 C s
6 -1.226277 1 Cl s 150 -1.226607 7 Cl s
34 -1.060616 1 Cl dxz 28 1.043517 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533494D+00
MO Center= 2.7D-02, -5.6D-02, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.277202 1 Cl s 150 -4.211185 7 Cl s
51 -3.030148 2 C s 129 2.981263 6 C s
47 -2.936608 2 C s 125 2.909363 6 C s
50 1.833822 2 C pz 127 -1.413592 6 C py
185 1.412749 8 H s 215 -1.408528 11 H s
Vector 155 Occ=0.000000D+00 E= 2.548046D+00
MO Center= 1.3D-01, -1.5D-01, -8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.663583 7 Cl s 6 4.599116 1 Cl s
76 -3.607984 3 C s 129 -2.769037 6 C s
51 -2.721545 2 C s 50 1.772070 2 C pz
22 1.409014 1 Cl s 166 1.414634 7 Cl s
127 1.378622 6 C py 32 -1.244961 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.596043D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.405428 2 C s 125 -4.410791 6 C s
6 -2.754834 1 Cl s 150 2.752023 7 Cl s
213 2.366081 11 H s 183 -2.353254 8 H s
78 1.458004 3 C py 79 -1.371777 3 C pz
193 -1.239589 9 H s 203 1.184631 10 H s
Vector 157 Occ=0.000000D+00 E= 2.609174D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.826786 3 C s 203 3.101444 10 H s
193 3.081833 9 H s 80 -2.219990 3 C s
48 1.376164 2 C px 125 -1.178293 6 C s
72 -1.160113 3 C s 47 -1.115843 2 C s
199 1.121168 9 H px 52 -1.053745 2 C px
Vector 158 Occ=0.000000D+00 E= 2.664004D+00
MO Center= -4.1D-01, 5.7D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.385805 3 C s 51 -5.717142 2 C s
129 -5.709587 6 C s 76 -4.703875 3 C s
97 3.084476 4 H s 107 3.086649 5 H s
47 2.945897 2 C s 125 2.950881 6 C s
183 -2.538387 8 H s 213 -2.537223 11 H s
Vector 159 Occ=0.000000D+00 E= 2.717023D+00
MO Center= -4.4D-01, 6.0D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.615152 2 C s 129 -6.609692 6 C s
193 2.708331 9 H s 203 -2.693682 10 H s
125 -2.661074 6 C s 47 2.630229 2 C s
48 2.312984 2 C px 97 -2.300341 4 H s
107 2.307767 5 H s 22 -2.011980 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.774231D+00
MO Center= -4.3D-01, 6.2D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.556223 6 C s 51 2.337375 2 C s
47 -2.097592 2 C s 183 1.988527 8 H s
125 -1.925784 6 C s 213 1.903528 11 H s
97 1.382549 4 H s 80 1.343878 3 C s
107 1.339754 5 H s 203 1.286974 10 H s
Vector 161 Occ=0.000000D+00 E= 2.776472D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.844686 2 C s 129 -2.699414 6 C s
125 -2.291470 6 C s 47 2.158302 2 C s
6 -1.995419 1 Cl s 150 1.994017 7 Cl s
79 -1.397925 3 C pz 48 1.261482 2 C px
213 1.208472 11 H s 183 -1.094955 8 H s
Vector 162 Occ=0.000000D+00 E= 2.798813D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.399792 2 C s 129 -3.384844 6 C s
193 3.145084 9 H s 203 -3.144254 10 H s
48 3.028693 2 C px 97 2.596761 4 H s
107 -2.577742 5 H s 127 2.521948 6 C py
47 2.490682 2 C s 125 -2.498293 6 C s
Vector 163 Occ=0.000000D+00 E= 2.905454D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.324876 3 C s 193 -2.069323 9 H s
203 -2.072360 10 H s 47 2.020900 2 C s
125 2.020679 6 C s 51 -1.618452 2 C s
129 -1.619463 6 C s 213 -0.785161 11 H s
183 -0.777052 8 H s 98 -0.669612 4 H s
Vector 164 Occ=0.000000D+00 E= 3.067335D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.232642 8 H s 213 2.230896 11 H s
76 -1.770723 3 C s 128 1.226439 6 C pz
141 1.064247 6 C dxz 51 1.039115 2 C s
129 1.034663 6 C s 49 0.948987 2 C py
62 0.886109 2 C dxy 64 -0.828857 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.072180D+00
MO Center= -3.7D-01, 5.2D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.091514 9 H s 203 2.096614 10 H s
97 2.076191 4 H s 107 -2.081801 5 H s
79 1.961068 3 C pz 48 -1.503769 2 C px
125 1.469250 6 C s 47 -1.451348 2 C s
128 -1.448791 6 C pz 78 -1.307366 3 C py
Vector 166 Occ=0.000000D+00 E= 3.135607D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.045116 3 C s 125 -3.610021 6 C s
47 -3.589731 2 C s 80 3.353691 3 C s
51 -2.063394 2 C s 129 -2.037491 6 C s
78 -1.542379 3 C py 107 1.509577 5 H s
97 1.499212 4 H s 126 1.331125 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150203D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.572102 2 C pz 47 1.415665 2 C s
125 -1.373604 6 C s 77 1.300839 3 C px
126 1.196540 6 C px 82 -1.089139 3 C py
81 -1.021455 3 C px 128 0.935841 6 C pz
78 0.913892 3 C py 131 0.916899 6 C py
Vector 168 Occ=0.000000D+00 E= 3.177011D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.853879 6 C py 77 -1.437797 3 C px
18 -1.420624 1 Cl pz 50 -1.365449 2 C pz
79 -1.315557 3 C pz 6 -1.285141 1 Cl s
49 -1.279891 2 C py 97 -1.274604 4 H s
150 1.275299 7 Cl s 107 1.265672 5 H s
Vector 169 Occ=0.000000D+00 E= 3.197936D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.937857 3 C s 51 -2.082015 2 C s
129 -2.084120 6 C s 50 -1.743495 2 C pz
80 1.573030 3 C s 46 -1.543239 2 C pz
18 -1.414742 1 Cl pz 124 1.220867 6 C pz
121 -1.209049 6 C s 43 -1.200183 2 C s
Vector 170 Occ=0.000000D+00 E= 3.255414D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.143798 2 C s 125 -4.142273 6 C s
43 -2.556843 2 C s 121 2.554640 6 C s
193 2.560282 9 H s 203 -2.565274 10 H s
61 -2.136704 2 C dxx 183 2.007182 8 H s
213 -1.999791 11 H s 126 1.888884 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280250D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.980339 3 C s 125 -2.365548 6 C s
47 -2.342223 2 C s 129 2.186837 6 C s
51 2.156869 2 C s 80 -2.035545 3 C s
78 -1.476829 3 C py 193 1.313599 9 H s
203 1.304540 10 H s 62 -1.214710 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309431D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.700504 3 C s 51 -2.970129 2 C s
129 -2.906448 6 C s 126 -1.317923 6 C px
72 -1.096660 3 C s 62 1.063654 2 C dxy
94 -1.020031 3 C dyz 48 0.968694 2 C px
90 -0.867096 3 C dxx 76 -0.856843 3 C s
Vector 173 Occ=0.000000D+00 E= 3.314493D+00
MO Center= -2.6D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.341469 6 C s 51 2.239505 2 C s
47 -1.716295 2 C s 125 1.705808 6 C s
43 0.961322 2 C s 121 -0.951085 6 C s
65 -0.943511 2 C dyz 137 -0.922824 6 C dyz
140 -0.833087 6 C dxy 144 -0.823701 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351104D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.870147 2 C s 129 -3.855704 6 C s
79 -2.194773 3 C pz 49 -1.615272 2 C py
62 -1.592173 2 C dxy 183 -1.464422 8 H s
213 1.461839 11 H s 78 1.270744 3 C py
193 -1.248902 9 H s 203 1.249654 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392547D+00
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.761310 3 C px 51 -3.249474 2 C s
129 3.239913 6 C s 125 -3.179819 6 C s
47 3.142113 2 C s 81 -1.916407 3 C px
78 1.722601 3 C py 94 -1.562989 3 C dyz
79 1.542938 3 C pz 126 1.544298 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397787D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.742905 2 C s 129 -3.759986 6 C s
183 -2.496759 8 H s 213 2.483405 11 H s
97 -1.935528 4 H s 107 1.926739 5 H s
128 1.920246 6 C pz 48 1.814204 2 C px
124 1.819110 6 C pz 193 1.672438 9 H s
Vector 177 Occ=0.000000D+00 E= 3.400806D+00
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.147035 8 H s 213 2.155072 11 H s
80 2.023303 3 C s 72 -1.654483 3 C s
49 1.615852 2 C py 92 -1.610810 3 C dxz
129 -1.592683 6 C s 107 1.551666 5 H s
97 1.536618 4 H s 128 1.536935 6 C pz
Vector 178 Occ=0.000000D+00 E= 3.413955D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.118400 3 C s 80 1.818446 3 C s
47 -1.794586 2 C s 125 -1.736944 6 C s
126 1.551027 6 C px 94 1.532542 3 C dyz
92 1.467870 3 C dxz 50 -1.150142 2 C pz
65 -1.127375 2 C dyz 78 -1.052287 3 C py
Vector 179 Occ=0.000000D+00 E= 3.489163D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.610908 3 C s 72 2.531263 3 C s
97 -2.515938 4 H s 107 -2.497610 5 H s
47 -2.114637 2 C s 125 -2.112803 6 C s
126 1.904420 6 C px 92 -1.850307 3 C dxz
93 1.792368 3 C dyy 193 -1.678855 9 H s
Vector 180 Occ=0.000000D+00 E= 3.504187D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.795351 3 C dxy 85 -1.417014 3 C dxy
80 1.225495 3 C s 63 1.200063 2 C dxz
140 1.096691 6 C dxy 94 -0.910988 3 C dyz
92 0.866005 3 C dxz 88 0.810485 3 C dyz
97 0.805579 4 H s 107 0.792476 5 H s
Vector 181 Occ=0.000000D+00 E= 3.558940D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.609968 4 H s 107 -3.614386 5 H s
51 3.292688 2 C s 129 -3.294150 6 C s
75 2.440581 3 C pz 47 -2.245451 2 C s
125 2.251240 6 C s 92 -2.143072 3 C dxz
93 -1.918100 3 C dyy 79 1.819740 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.582201D+00
MO Center= -2.4D-01, 3.7D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.947946 2 C s 129 -2.882649 6 C s
47 -2.223101 2 C s 125 2.026351 6 C s
203 -1.631751 10 H s 63 -1.611320 2 C dxz
143 1.521435 6 C dyz 141 1.450242 6 C dxz
140 1.345671 6 C dxy 193 1.203948 9 H s
Vector 183 Occ=0.000000D+00 E= 3.586733D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.798891 9 H s 203 2.582285 10 H s
95 -2.392869 3 C dzz 76 2.129011 3 C s
61 -2.088363 2 C dxx 94 2.001612 3 C dyz
72 -1.885964 3 C s 213 -1.843017 11 H s
183 -1.705827 8 H s 48 1.601160 2 C px
Vector 184 Occ=0.000000D+00 E= 3.679923D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.572372 3 C s 51 -4.761701 2 C s
129 -4.743679 6 C s 98 -1.156821 4 H s
108 -1.155485 5 H s 122 -1.105486 6 C px
130 1.010003 6 C px 91 -0.969143 3 C dxy
74 0.912498 3 C py 203 0.885736 10 H s
Vector 185 Occ=0.000000D+00 E= 3.724839D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.225227 6 C s 51 2.211308 2 C s
48 1.252685 2 C px 52 1.243640 2 C px
125 -1.145206 6 C s 47 1.136603 2 C s
128 1.116911 6 C pz 6 -0.975812 1 Cl s
150 0.975223 7 Cl s 79 -0.962836 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.777956D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.263350 3 C s 129 -1.940604 6 C s
51 -1.927051 2 C s 76 1.681860 3 C s
125 -0.952448 6 C s 47 -0.936842 2 C s
57 -0.579675 2 C dxz 22 0.576221 1 Cl s
166 0.578065 7 Cl s 48 -0.568848 2 C px
Vector 187 Occ=0.000000D+00 E= 3.786254D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.917631 2 C s 125 -0.900254 6 C s
141 -0.676188 6 C dxz 62 0.644213 2 C dxy
79 -0.582276 3 C pz 129 0.569559 6 C s
51 -0.549721 2 C s 183 0.514258 8 H s
213 -0.516570 11 H s 140 -0.494443 6 C dxy
Vector 188 Occ=0.000000D+00 E= 3.829360D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.403416 3 C s 51 -2.631055 2 C s
129 -2.632733 6 C s 76 -1.782008 3 C s
78 1.163725 3 C py 97 -1.152450 4 H s
107 -1.151133 5 H s 72 1.081405 3 C s
108 -0.945863 5 H s 98 -0.937115 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847369D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.372562 3 C pz 193 -1.223641 9 H s
203 1.223179 10 H s 79 1.075390 3 C pz
98 1.078723 4 H s 108 -1.065880 5 H s
78 -1.037088 3 C py 61 0.975832 2 C dxx
43 0.894023 2 C s 121 -0.895066 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883258D+00
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.344197 3 C s 129 -2.009711 6 C s
51 -1.992946 2 C s 82 -0.687611 3 C py
97 -0.655067 4 H s 107 -0.648479 5 H s
128 0.606698 6 C pz 6 -0.602771 1 Cl s
150 -0.604533 7 Cl s 214 0.575346 11 H s
Vector 191 Occ=0.000000D+00 E= 3.924414D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.045489 2 C s 129 -3.030622 6 C s
79 -1.592638 3 C pz 49 -1.129063 2 C py
6 0.990804 1 Cl s 150 -0.988043 7 Cl s
47 -0.908750 2 C s 125 0.889637 6 C s
81 0.857120 3 C px 126 -0.844625 6 C px
Vector 192 Occ=0.000000D+00 E= 3.950938D+00
MO Center= -3.6D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.501934 2 C s 129 -2.466473 6 C s
50 -1.160106 2 C pz 127 0.957688 6 C py
81 0.852521 3 C px 82 0.814493 3 C py
77 -0.796675 3 C px 191 0.659725 8 H pz
130 0.649452 6 C px 98 -0.615811 4 H s
Vector 193 Occ=0.000000D+00 E= 3.955203D+00
MO Center= -2.6D-01, 4.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.416221 3 C s 50 -1.422855 2 C pz
72 -1.259581 3 C s 80 1.242063 3 C s
47 -1.069989 2 C s 125 -1.069844 6 C s
127 -1.012846 6 C py 150 -0.976421 7 Cl s
6 -0.969388 1 Cl s 93 -0.916689 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.031316D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.346287 2 C s 129 -3.352340 6 C s
193 -1.187839 9 H s 203 1.189235 10 H s
22 -1.173475 1 Cl s 166 1.177085 7 Cl s
77 -1.165238 3 C px 122 -1.037577 6 C px
209 -0.751801 10 H px 103 0.734301 4 H px
Vector 195 Occ=0.000000D+00 E= 4.054103D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.524239 3 C s 47 -2.868248 2 C s
125 -2.849147 6 C s 80 2.675840 3 C s
78 -1.405549 3 C py 72 -1.283703 3 C s
48 -1.173241 2 C px 51 -1.133306 2 C s
126 1.094774 6 C px 129 -1.092490 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089298D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.472637 2 C s 129 -4.471895 6 C s
22 -2.090015 1 Cl s 166 2.090245 7 Cl s
47 1.667760 2 C s 125 -1.672986 6 C s
6 1.140338 1 Cl s 150 -1.142417 7 Cl s
73 -1.103795 3 C px 184 -1.037852 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138896D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.753721 3 C s 76 2.468042 3 C s
72 -1.378401 3 C s 78 -1.314861 3 C py
95 -1.139928 3 C dzz 77 0.959832 3 C px
47 0.947722 2 C s 125 0.946969 6 C s
126 -0.935680 6 C px 61 -0.926255 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.321389D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.669838 1 Cl s 150 5.687472 7 Cl s
51 4.118713 2 C s 129 4.122505 6 C s
22 -3.971826 1 Cl s 166 -3.978132 7 Cl s
5 2.727596 1 Cl s 149 2.736271 7 Cl s
37 -2.193622 1 Cl dzz 179 -2.142725 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399972D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.682643 1 Cl s 150 -8.552385 7 Cl s
5 4.725754 1 Cl s 149 -4.656041 7 Cl s
32 -3.251620 1 Cl dxx 35 -3.234064 1 Cl dyy
176 3.197812 7 Cl dxx 37 -3.157275 1 Cl dzz
179 3.143870 7 Cl dyy 181 3.156580 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.410602D+00
MO Center= 1.2D-02, 4.5D-03, 2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.867268 7 Cl s 6 6.714457 1 Cl s
149 3.624855 7 Cl s 5 3.541884 1 Cl s
176 -2.567416 7 Cl dxx 32 -2.527677 1 Cl dxx
35 -2.523551 1 Cl dyy 181 -2.524276 7 Cl dzz
179 -2.499190 7 Cl dyy 37 -2.371313 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.644247D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.570851 6 C s 51 5.535682 2 C s
22 -1.974080 1 Cl s 166 1.977782 7 Cl s
73 1.409408 3 C px 122 1.143842 6 C px
184 -0.997451 8 H s 214 1.001674 11 H s
77 0.987725 3 C px 45 0.978928 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735068D+00
MO Center= -4.9D-01, 6.6D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.693741 3 C s 51 -3.701043 2 C s
129 -3.664976 6 C s 76 -1.881946 3 C s
72 1.474708 3 C s 47 1.389906 2 C s
125 1.393190 6 C s 90 1.174981 3 C dxx
93 1.005988 3 C dyy 95 0.943114 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.864845D+00
MO Center= -4.7D-01, 1.4D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.290978 6 C s 51 -2.041867 2 C s
52 -1.504501 2 C px 184 0.983351 8 H s
131 -0.976089 6 C py 183 -0.868708 8 H s
214 -0.865242 11 H s 132 -0.827506 6 C pz
213 0.787104 11 H s 44 0.775974 2 C px
Vector 204 Occ=0.000000D+00 E= 4.865746D+00
MO Center= -9.9D-02, 6.3D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.638152 3 C s 51 -1.450830 2 C s
76 -1.208002 3 C s 72 1.101730 3 C s
44 -1.009478 2 C px 129 -0.989722 6 C s
203 -0.965873 10 H s 193 -0.917252 9 H s
95 0.900214 3 C dzz 93 0.822498 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.924344D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.347629 2 C s 129 -2.356437 6 C s
82 1.240176 3 C py 75 1.220378 3 C pz
97 1.113577 4 H s 107 -1.114055 5 H s
83 -1.073230 3 C pz 98 -1.045659 4 H s
108 1.044648 5 H s 74 -0.894596 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592077D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.427204 2 C s 125 -6.380389 6 C s
43 4.231534 2 C s 121 -4.176098 6 C s
55 -2.273117 2 C dxx 58 -2.280243 2 C dyy
60 -2.284285 2 C dzz 136 2.257715 6 C dyy
138 2.257695 6 C dzz 61 -2.238275 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599810D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.159528 6 C s 47 4.061685 2 C s
121 4.070692 6 C s 43 4.006363 2 C s
76 3.668340 3 C s 72 3.361135 3 C s
133 -2.020267 6 C dxx 136 -1.993749 6 C dyy
138 -1.989118 6 C dzz 55 -1.963037 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677388D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.695914 3 C s 72 4.994717 3 C s
47 -4.218240 2 C s 125 -4.193283 6 C s
87 -2.761365 3 C dyy 89 -2.766975 3 C dzz
84 -2.730476 3 C dxx 95 -2.630635 3 C dzz
93 -2.570015 3 C dyy 90 -2.493056 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416494D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.802059 7 Cl s 6 3.782172 1 Cl s
149 3.414142 7 Cl s 5 3.396256 1 Cl s
147 -2.228472 7 Cl s 3 -2.216937 1 Cl s
170 -1.861744 7 Cl dxx 173 -1.861865 7 Cl dyy
175 -1.862684 7 Cl dzz 26 -1.850652 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417558D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.793442 1 Cl s 150 -3.774006 7 Cl s
5 3.465287 1 Cl s 149 -3.447543 7 Cl s
3 -2.228569 1 Cl s 147 2.217035 7 Cl s
26 -1.868733 1 Cl dxx 29 -1.870629 1 Cl dyy
31 -1.874062 1 Cl dzz 170 1.860152 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583005D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.134255 1 Cl py 8 2.117449 1 Cl py
156 2.063280 7 Cl pz 153 2.047128 7 Cl pz
14 -1.522101 1 Cl py 159 -1.472606 7 Cl pz
10 -1.171160 1 Cl px 7 -1.161979 1 Cl px
154 -1.014807 7 Cl px 151 -1.006738 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585809D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.366180 1 Cl py 8 2.348033 1 Cl py
156 -1.843042 7 Cl pz 153 -1.828973 7 Cl pz
14 -1.689530 1 Cl py 154 1.496399 7 Cl px
151 1.484866 7 Cl px 159 1.316397 7 Cl pz
157 -1.068106 7 Cl px 17 0.926591 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598156D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.361169 1 Cl px 7 2.345786 1 Cl px
13 -1.703048 1 Cl px 154 1.642133 7 Cl px
151 1.631305 7 Cl px 155 1.624325 7 Cl py
152 1.613859 7 Cl py 157 -1.183421 7 Cl px
158 -1.172826 7 Cl py 129 1.146638 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601189D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.220732 3 C s 10 2.113880 1 Cl px
7 2.100608 1 Cl px 154 -2.036513 7 Cl px
151 -2.023596 7 Cl px 13 -1.527035 1 Cl px
157 1.469677 7 Cl px 155 -1.286396 7 Cl py
152 -1.278409 7 Cl py 11 1.184237 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695800D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.488750 1 Cl pz 12 2.481994 1 Cl pz
152 1.962477 7 Cl py 155 1.957051 7 Cl py
15 -1.946050 1 Cl pz 158 -1.535967 7 Cl py
18 1.463360 1 Cl pz 153 -1.274247 7 Cl pz
156 -1.270685 7 Cl pz 76 -1.233123 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725751D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537455 1 Cl pz 12 2.524826 1 Cl pz
47 -2.202918 2 C s 125 2.202752 6 C s
15 -2.010261 1 Cl pz 152 -1.820127 7 Cl py
155 -1.810763 7 Cl py 18 1.547437 1 Cl pz
158 1.445899 7 Cl py 153 1.428187 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476968D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.954177 3 C s 47 3.930582 2 C s
125 3.940177 6 C s 72 3.792679 3 C s
43 3.310682 2 C s 121 3.314522 6 C s
68 -2.891477 3 C s 39 -2.437989 2 C s
117 -2.441831 6 C s 80 -2.124936 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495240D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.552675 2 C s 125 -7.555382 6 C s
43 3.525909 2 C s 121 -3.523662 6 C s
39 -3.190948 2 C s 117 3.190532 6 C s
61 -2.457020 2 C dxx 142 2.404770 6 C dyy
66 -2.272260 2 C dzz 144 2.245698 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549391D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.694690 3 C s 47 -5.919519 2 C s
125 -5.908261 6 C s 72 3.565408 3 C s
68 -3.501441 3 C s 95 -2.710900 3 C dzz
80 2.635191 3 C s 93 -2.634624 3 C dyy
90 -2.561914 3 C dxx 87 -2.146258 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211413D+02
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.403601 7 Cl s 2 1.395116 1 Cl s
147 -1.252381 7 Cl s 3 -1.244808 1 Cl s
145 -1.103074 7 Cl s 1 -1.096406 1 Cl s
150 0.856129 7 Cl s 6 0.850929 1 Cl s
149 0.763964 7 Cl s 5 0.759288 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211499D+02
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.403669 1 Cl s 146 -1.395184 7 Cl s
3 -1.252718 1 Cl s 147 1.245147 7 Cl s
1 -1.103088 1 Cl s 145 1.096420 7 Cl s
6 0.852196 1 Cl s 150 -0.847071 7 Cl s
5 0.775279 1 Cl s 149 -0.770645 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.974 0.972 0.975
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.972 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.983 0.991 0.979 0.884 0.876 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.997 0.998 1.000 0.998 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.882 0.880 0.986 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.988 0.990 0.933 0.937 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.987 0.986 0.998 1.000 0.992 0.989 0.989 0.957 0.758 0.703
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.646 0.701 0.989 0.991 0.987 0.992 0.979 0.988 0.989 0.981
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.994 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.982
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.983 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.997 0.999 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.999 1.000 1.000 1.000 1.000 0.988 0.988 1.000 0.997 0.997
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.980
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.998 0.964 0.965 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.991 0.991 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01395330 y = 0.02093307 z = 0.01357388
moments of inertia (a.u.)
------------------
962.178259585752 84.102899006068 -493.016016326244
84.102899006068 1308.844028533947 53.656424006190
-493.016016326244 53.656424006190 639.407662746729
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.385223 1.573594 1.806105 -3.764922
1 0 1 0 0.529946 -2.205377 -2.519004 5.254326
1 0 0 1 0.343480 -1.421777 -1.621677 3.386934
2 2 0 0 -24.096517 -146.596361 -140.589503 263.089347
2 1 1 0 0.413894 19.283825 18.328639 -37.198570
2 1 0 1 2.682932 -120.800947 -115.318357 238.802236
2 0 2 0 -27.070605 -59.037503 -56.701151 88.668048
2 0 1 1 0.515755 10.397132 9.516610 -19.397987
2 0 0 2 -24.800176 -219.598758 -209.545443 404.344026
Line search:
step= 1.00 grad=-1.3D-05 hess= 2.5D-06 energy= -1037.576377 mode=downhill
new step= 2.55 predicted energy= -1037.576383
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.90156927 -0.00828697 -1.94163226
2 C 6.0000 -1.29653343 -0.16123009 -0.22644979
3 C 6.0000 -0.68416887 0.93671157 0.60346050
4 H 1.0000 -0.93671456 1.91709705 0.19147569
5 H 1.0000 -1.10602838 0.88093356 1.61017907
6 C 6.0000 0.81720824 0.81778992 0.64949761
7 Cl 17.0000 1.35356400 -0.60681723 1.54554727
8 H 1.0000 -0.88972488 -1.14697521 0.07005186
9 H 1.0000 -2.38463081 -0.25651175 -0.16795803
10 H 1.0000 1.35319315 1.67051587 1.07613969
11 H 1.0000 1.22742015 0.68083104 -0.36965508
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.6976629808
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8428319034 5.3833523865 3.4692315576
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1275.0
Time prior to 1st pass: 1275.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763683001 -1.32D+03 3.88D-05 1.44D-05 1287.5
4.13D-05 1.40D-05
d= 0,ls=0.0,diis 2 -1037.5763806300 -1.23D-05 7.41D-06 5.02D-07 1299.7
1.46D-05 5.24D-07
d= 0,ls=0.0,diis 3 -1037.5763793383 1.29D-06 6.33D-06 2.35D-06 1310.9
1.50D-05 2.59D-06
d= 0,ls=0.0,diis 4 -1037.5763808453 -1.51D-06 2.57D-06 3.80D-07 1322.8
5.07D-06 4.21D-07
d= 0,ls=0.0,diis 5 -1037.5763811769 -3.32D-07 8.83D-07 2.37D-08 1335.1
1.73D-06 2.47D-08
Total DFT energy = -1037.576381176878
One electron energy = -1967.913576747880
Coulomb energy = 726.858154394105
Exchange-Corr. energy = -74.218621803890
Nuclear repulsion energy = 277.697662980788
Numeric. integr. density = 56.999975627765
Total iterative time = 60.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -8.3D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050208D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565123 6 C s 117 0.455311 6 C s
125 0.058750 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050191D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565123 2 C s 39 0.455310 2 C s
47 0.058705 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044530D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455095 3 C s
76 0.065006 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780967D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503601 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780842D+00
MO Center= -9.0D-01, -8.4D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503601 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515677D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.878485 7 Cl pz 152 0.854056 7 Cl py
156 0.235838 7 Cl pz 155 0.229289 7 Cl py
151 -0.123391 7 Cl px 159 0.037942 7 Cl pz
158 0.037069 7 Cl py 154 -0.033128 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515550D+00
MO Center= -9.0D-01, -8.4D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.014889 1 Cl px 8 -0.684282 1 Cl py
10 0.272463 1 Cl px 11 -0.183704 1 Cl py
9 -0.134628 1 Cl pz 13 0.043951 1 Cl px
12 -0.036150 1 Cl pz 14 -0.029592 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515235D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.847193 7 Cl pz 152 0.820035 7 Cl py
151 -0.354148 7 Cl px 156 -0.227456 7 Cl pz
155 0.220173 7 Cl py 154 -0.095085 7 Cl px
159 -0.036942 7 Cl pz 158 0.035949 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515108D+00
MO Center= -9.0D-01, -8.0D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.198039 1 Cl pz 12 0.321658 1 Cl pz
8 -0.281733 1 Cl py 11 -0.075637 1 Cl py
15 0.052390 1 Cl pz 7 -0.030834 1 Cl px
Vector 12 Occ=1.000000D+00 E=-7.505635D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173152 7 Cl px 152 0.337701 7 Cl py
154 0.314884 7 Cl px 153 -0.163536 7 Cl pz
155 0.090642 7 Cl py 157 0.050220 7 Cl px
156 -0.043894 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505512D+00
MO Center= -9.0D-01, -8.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.984489 1 Cl py 7 0.696870 1 Cl px
11 0.264245 1 Cl py 9 0.249447 1 Cl pz
10 0.187046 1 Cl px 12 0.066954 1 Cl pz
14 0.042143 1 Cl py 13 0.029835 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138600D+00
MO Center= -9.2D-03, 2.1D-02, 2.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.397130 7 Cl s 5 0.394505 1 Cl s
148 -0.215627 7 Cl s 4 -0.214205 1 Cl s
121 0.193270 6 C s 43 0.192278 2 C s
72 0.143653 3 C s 150 0.118138 7 Cl s
6 0.117316 1 Cl s 147 -0.116150 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115714D+00
MO Center= 9.8D-02, -1.4D-01, -9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468689 1 Cl s 149 -0.466779 7 Cl s
4 -0.254915 1 Cl s 148 0.253875 7 Cl s
43 0.160429 2 C s 121 -0.159214 6 C s
6 0.149682 1 Cl s 150 -0.149111 7 Cl s
3 -0.137350 1 Cl s 147 0.136785 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005573D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330484 1 Cl s 149 0.330034 7 Cl s
72 -0.327232 3 C s 4 -0.177891 1 Cl s
148 -0.177641 7 Cl s 43 -0.169081 2 C s
121 -0.169290 6 C s 6 0.119848 1 Cl s
150 0.119659 7 Cl s 68 0.118545 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115607D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315835 2 C s 121 -0.315875 6 C s
5 -0.247796 1 Cl s 149 0.247978 7 Cl s
4 0.133442 1 Cl s 148 -0.133530 7 Cl s
6 -0.107796 1 Cl s 150 0.107849 7 Cl s
39 -0.104530 2 C s 117 0.104535 6 C s
Vector 18 Occ=1.000000D+00 E=-8.267908D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267792 3 C s 43 -0.207586 2 C s
121 -0.207361 6 C s 5 0.160240 1 Cl s
149 0.160179 7 Cl s 76 0.136672 3 C s
122 -0.098553 6 C px 18 -0.094362 1 Cl pz
68 -0.094514 3 C s 45 0.093778 2 C py
Vector 19 Occ=1.000000D+00 E=-7.253321D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183422 2 C px 80 -0.180316 3 C s
193 -0.146620 9 H s 203 -0.146695 10 H s
16 0.130513 1 Cl px 40 0.126206 2 C px
124 -0.116483 6 C pz 123 -0.114367 6 C py
48 0.104462 2 C px 74 -0.096474 3 C py
Vector 20 Occ=1.000000D+00 E=-7.144139D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159434 3 C pz 124 0.142967 6 C pz
18 -0.139775 1 Cl pz 45 -0.138869 2 C py
51 0.139452 2 C s 129 -0.138860 6 C s
160 -0.124043 7 Cl px 161 0.121192 7 Cl py
183 0.119342 8 H s 213 -0.119032 11 H s
Vector 21 Occ=1.000000D+00 E=-6.762352D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.205452 1 Cl pz 162 0.197557 7 Cl pz
123 0.158518 6 C py 9 -0.129808 1 Cl pz
73 0.127035 3 C px 46 -0.124665 2 C pz
153 -0.122631 7 Cl pz 161 -0.123084 7 Cl py
6 -0.115408 1 Cl s 127 0.115487 6 C py
Vector 22 Occ=1.000000D+00 E=-6.575355D-01
MO Center= 3.9D-02, -5.3D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250469 1 Cl pz 161 0.247960 7 Cl py
9 -0.156897 1 Cl pz 152 -0.154106 7 Cl py
124 0.140366 6 C pz 160 -0.135821 7 Cl px
46 -0.129037 2 C pz 45 0.125441 2 C py
15 0.114662 1 Cl pz 158 0.112507 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.343643D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214741 1 Cl px 44 0.170343 2 C px
122 0.169472 6 C px 73 -0.152572 3 C px
161 0.147066 7 Cl py 48 0.132098 2 C px
7 -0.130563 1 Cl px 160 0.129206 7 Cl px
40 0.112946 2 C px 193 -0.112574 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166301D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250970 7 Cl pz 17 0.203761 1 Cl py
18 -0.167367 1 Cl pz 153 -0.153055 7 Cl pz
74 -0.144742 3 C py 8 -0.123293 1 Cl py
97 -0.120385 4 H s 107 -0.120462 5 H s
159 0.113061 7 Cl pz 165 0.111105 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848894D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199020 7 Cl py 18 0.191767 1 Cl pz
75 0.186582 3 C pz 97 -0.175431 4 H s
107 0.175184 5 H s 51 -0.153996 2 C s
129 0.153605 6 C s 74 -0.145436 3 C py
79 0.140811 3 C pz 71 0.129122 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.589222D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329179 7 Cl pz 16 0.274705 1 Cl px
17 -0.249772 1 Cl py 153 -0.195979 7 Cl pz
165 0.187562 7 Cl pz 161 0.176174 7 Cl py
7 -0.162433 1 Cl px 19 0.160493 1 Cl px
8 0.147952 1 Cl py 159 0.147182 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.466984D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.509253 3 C s 16 -0.351532 1 Cl px
160 0.339814 7 Cl px 7 0.209559 1 Cl px
19 -0.209870 1 Cl px 151 -0.202716 7 Cl px
163 0.201502 7 Cl px 161 0.187327 7 Cl py
17 -0.169430 1 Cl py 13 -0.157472 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.403465D-01
MO Center= 1.9D-02, -3.1D-02, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316067 1 Cl py 162 0.271242 7 Cl pz
8 -0.186124 1 Cl py 20 0.184586 1 Cl py
160 -0.178922 7 Cl px 153 -0.159101 7 Cl pz
165 0.156545 7 Cl pz 16 -0.153334 1 Cl px
14 0.139621 1 Cl py 161 0.131611 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.322120D-01
MO Center= 6.8D-02, -9.7D-02, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362334 7 Cl px 17 0.312973 1 Cl py
163 0.218439 7 Cl px 151 -0.215637 7 Cl px
16 0.213069 1 Cl px 20 0.187921 1 Cl py
8 -0.185696 1 Cl py 157 0.162203 7 Cl px
14 0.139480 1 Cl py 19 0.131511 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.772253D-01
MO Center= -5.1D-03, 3.0D-03, -1.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.586893 2 C s 129 1.584731 6 C s
22 -1.118394 1 Cl s 166 -1.116788 7 Cl s
80 -0.997355 3 C s 47 0.740377 2 C s
125 0.739016 6 C s 54 -0.491407 2 C pz
131 -0.435237 6 C py 21 -0.409369 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.702928D-01
MO Center= -1.9D-03, 8.9D-03, 9.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.050783 6 C s 51 -1.043973 2 C s
166 -1.011044 7 Cl s 22 1.005397 1 Cl s
54 0.495105 2 C pz 25 0.382143 1 Cl pz
21 0.371818 1 Cl pz 131 -0.363169 6 C py
125 0.358629 6 C s 47 -0.355470 2 C s
Vector 32 Occ=0.000000D+00 E=-1.452953D-01
MO Center= -8.2D-02, 1.2D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.314200 3 C s 76 0.872991 3 C s
185 -0.761206 8 H s 215 -0.762641 11 H s
53 -0.534819 2 C py 195 -0.493258 9 H s
205 -0.495371 10 H s 130 0.437344 6 C px
22 0.433182 1 Cl s 166 0.435249 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193574D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.139305 3 C s 215 1.168363 11 H s
185 1.123518 8 H s 129 -1.110334 6 C s
51 -1.066390 2 C s 109 -0.741781 5 H s
99 -0.686172 4 H s 195 -0.653666 9 H s
205 -0.610878 10 H s 76 0.606662 3 C s
Vector 34 Occ=0.000000D+00 E=-1.189772D-01
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.025843 4 H s 109 -0.987758 5 H s
51 0.838243 2 C s 185 -0.802042 8 H s
129 -0.769477 6 C s 205 0.765634 10 H s
215 0.735458 11 H s 195 -0.730078 9 H s
83 0.692705 3 C pz 98 0.418884 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062463D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.475508 6 C py 195 1.454736 9 H s
205 -1.453346 10 H s 99 1.319040 4 H s
109 -1.321779 5 H s 82 -1.156385 3 C py
54 -1.071881 2 C pz 81 -1.030436 3 C px
52 1.016420 2 C px 22 -0.790864 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.770731D-02
MO Center= -5.7D-01, 7.8D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.920210 3 C s 195 1.924005 9 H s
205 1.927949 10 H s 129 -1.614567 6 C s
51 -1.602958 2 C s 99 -1.442898 4 H s
109 -1.443353 5 H s 215 -0.801054 11 H s
185 -0.792843 8 H s 131 -0.784362 6 C py
Vector 37 Occ=0.000000D+00 E=-8.523842D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.769924 3 C s 51 -10.615641 2 C s
129 -10.628129 6 C s 82 -3.019054 3 C py
130 2.938790 6 C px 52 -2.253925 2 C px
76 2.243419 3 C s 81 2.203584 3 C px
53 -2.157898 2 C py 83 -1.935971 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.717797D-02
MO Center= -1.2D-01, 1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.319807 8 H s 215 -2.319301 11 H s
99 1.281741 4 H s 109 -1.280639 5 H s
195 -1.211520 9 H s 205 1.206891 10 H s
132 -1.037950 6 C pz 54 -0.975716 2 C pz
22 -0.804508 1 Cl s 166 0.793807 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.218777D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.292028 2 C s 129 -5.259748 6 C s
130 2.779584 6 C px 53 2.260592 2 C py
52 1.944364 2 C px 83 1.864827 3 C pz
99 1.528531 4 H s 109 -1.526291 5 H s
22 -1.403396 1 Cl s 166 1.398238 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.284701D-02
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.588147 3 C s 22 2.477598 1 Cl s
166 2.488279 7 Cl s 129 -1.942712 6 C s
51 -1.924175 2 C s 54 1.537308 2 C pz
82 1.367611 3 C py 131 1.341111 6 C py
25 1.136711 1 Cl pz 81 -1.004526 3 C px
Vector 41 Occ=0.000000D+00 E=-4.202881D-02
MO Center= -2.2D-01, 3.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.071168 2 C s 129 -5.067258 6 C s
22 -2.609571 1 Cl s 166 2.579688 7 Cl s
99 -2.395127 4 H s 109 2.395199 5 H s
185 -2.001542 8 H s 215 2.002924 11 H s
131 1.978043 6 C py 52 1.845151 2 C px
Vector 42 Occ=0.000000D+00 E=-3.422145D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.148741 3 C s 166 -1.669329 7 Cl s
22 -1.641951 1 Cl s 51 -1.629454 2 C s
129 -1.495001 6 C s 25 -1.382114 1 Cl pz
167 1.309118 7 Cl px 195 0.928961 9 H s
205 0.923670 10 H s 131 -0.798047 6 C py
Vector 43 Occ=0.000000D+00 E=-2.873452D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.667419 3 C s 51 -8.733279 2 C s
129 -8.710676 6 C s 130 3.553257 6 C px
82 -2.550225 3 C py 54 -2.311582 2 C pz
52 -2.164613 2 C px 53 -1.952847 2 C py
81 1.856969 3 C px 76 1.743920 3 C s
Vector 44 Occ=0.000000D+00 E=-2.773456D-02
MO Center= 3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.550131 2 C s 129 -10.563883 6 C s
81 4.783854 3 C px 53 3.416291 2 C py
130 3.418275 6 C px 83 2.447048 3 C pz
82 1.913106 3 C py 54 1.624672 2 C pz
25 -1.321781 1 Cl pz 132 -1.246437 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.604506D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.651296 3 C s 51 -1.801993 2 C s
129 -1.801283 6 C s 76 -1.666170 3 C s
166 1.493300 7 Cl s 22 1.477986 1 Cl s
82 -1.346593 3 C py 131 1.195808 6 C py
205 -1.166770 10 H s 195 -1.158649 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232976D-02
MO Center= -6.9D-03, 1.7D-02, -1.6D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -1.433816 3 C px 131 1.405205 6 C py
52 1.372106 2 C px 169 -1.334832 7 Cl pz
82 -1.228593 3 C py 23 -1.139435 1 Cl px
51 -0.977014 2 C s 24 0.935062 1 Cl py
132 0.859099 6 C pz 129 0.772975 6 C s
Vector 47 Occ=0.000000D+00 E=-1.107282D-02
MO Center= -1.6D-01, 1.7D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.577919 2 C s 129 -3.092877 6 C s
53 2.905372 2 C py 132 -2.570437 6 C pz
80 -2.401037 3 C s 22 -2.004223 1 Cl s
166 1.947718 7 Cl s 83 1.748018 3 C pz
109 1.420594 5 H s 54 -1.404895 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.068595D-02
MO Center= -7.3D-03, 5.9D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.217391 3 C s 129 -9.990890 6 C s
51 -8.875365 2 C s 82 -2.014366 3 C py
81 1.716683 3 C px 205 1.665059 10 H s
99 -1.596327 4 H s 195 1.523780 9 H s
109 -1.302329 5 H s 130 1.280825 6 C px
Vector 49 Occ=0.000000D+00 E= 6.494777D-03
MO Center= -2.7D-01, 3.9D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.249723 6 C s 51 14.068295 2 C s
83 4.022230 3 C pz 81 3.724013 3 C px
22 -3.513078 1 Cl s 166 3.526861 7 Cl s
215 2.874481 11 H s 185 -2.815077 8 H s
99 2.571984 4 H s 109 -2.580558 5 H s
Vector 50 Occ=0.000000D+00 E= 7.624940D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.590428 2 C s 129 10.343941 6 C s
80 -8.335450 3 C s 82 3.213152 3 C py
132 -2.762566 6 C pz 185 -2.476065 8 H s
215 -2.440312 11 H s 81 -2.312275 3 C px
83 2.111833 3 C pz 52 2.049189 2 C px
Vector 51 Occ=0.000000D+00 E= 1.159943D-02
MO Center= -7.6D-01, 1.0D+00, 6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.449891 2 C s 129 -18.488221 6 C s
52 8.432070 2 C px 195 7.407813 9 H s
205 -7.399961 10 H s 22 -7.221277 1 Cl s
166 7.220532 7 Cl s 131 6.953902 6 C py
130 4.593834 6 C px 185 -4.491620 8 H s
Vector 52 Occ=0.000000D+00 E= 1.345901D-02
MO Center= -6.5D-01, 8.9D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.584652 3 C s 185 3.672758 8 H s
215 3.659177 11 H s 99 -3.494536 4 H s
109 -3.503386 5 H s 51 -2.713181 2 C s
129 -2.685900 6 C s 195 -2.623240 9 H s
205 -2.626471 10 H s 52 -2.564981 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531496D-02
MO Center= 4.0D-01, -6.0D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.649773 6 C s 51 6.663628 2 C s
185 -4.613707 8 H s 215 -4.219955 11 H s
76 2.932582 3 C s 130 2.134342 6 C px
168 -2.086195 7 Cl py 47 -1.818940 2 C s
23 1.800250 1 Cl px 125 -1.803826 6 C s
Vector 54 Occ=0.000000D+00 E= 2.603856D-02
MO Center= -1.0D+00, 1.4D+00, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.185670 2 C s 129 -10.402617 6 C s
81 6.701090 3 C px 99 -5.306152 4 H s
109 5.324696 5 H s 82 4.954861 3 C py
195 -4.224609 9 H s 205 4.102098 10 H s
215 -3.962045 11 H s 53 3.498558 2 C py
Vector 55 Occ=0.000000D+00 E= 3.685660D-02
MO Center= -8.1D-02, 1.1D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.066387 3 C pz 185 7.178225 8 H s
215 -7.171657 11 H s 99 6.759659 4 H s
109 -6.737926 5 H s 53 5.366131 2 C py
132 -4.801471 6 C pz 81 4.024578 3 C px
82 -3.520566 3 C py 130 2.860793 6 C px
Vector 56 Occ=0.000000D+00 E= 3.772233D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.989033 2 C px 129 -4.810869 6 C s
51 4.750500 2 C s 83 -3.750401 3 C pz
132 3.112606 6 C pz 195 3.085776 9 H s
205 -3.053935 10 H s 131 2.998472 6 C py
130 2.698888 6 C px 82 2.568986 3 C py
Vector 57 Occ=0.000000D+00 E= 4.506885D-02
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.482385 3 C s 51 -14.446446 2 C s
129 -14.376572 6 C s 205 6.070308 10 H s
195 6.032120 9 H s 109 -4.669288 5 H s
99 -4.618867 4 H s 53 -4.376622 2 C py
215 -3.450823 11 H s 185 -3.368745 8 H s
Vector 58 Occ=0.000000D+00 E= 4.948478D-02
MO Center= 6.3D-02, -8.9D-02, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.398596 1 Cl s 166 -10.371005 7 Cl s
54 8.322031 2 C pz 82 5.888267 3 C py
81 5.237877 3 C px 131 -5.178550 6 C py
132 4.865042 6 C pz 130 4.376151 6 C px
185 -3.775482 8 H s 215 3.742389 11 H s
Vector 59 Occ=0.000000D+00 E= 7.730020D-02
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.659127 3 C s 129 -21.996809 6 C s
51 -21.672422 2 C s 130 9.646040 6 C px
82 -8.812661 3 C py 54 -7.974796 2 C pz
22 -6.983560 1 Cl s 166 -6.948259 7 Cl s
81 6.521367 3 C px 83 -5.689117 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.209492D-02
MO Center= -8.8D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.632647 6 C s 51 18.177970 2 C s
80 -17.647219 3 C s 166 -14.158342 7 Cl s
22 -14.079530 1 Cl s 131 -5.569595 6 C py
52 4.857599 2 C px 25 -4.375047 1 Cl pz
54 -2.949900 2 C pz 169 2.885470 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.009211D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.660909 2 C s 129 -33.381273 6 C s
81 13.104494 3 C px 130 10.648567 6 C px
53 8.414961 2 C py 52 6.745608 2 C px
82 6.656918 3 C py 22 -6.433739 1 Cl s
166 6.405284 7 Cl s 83 4.660224 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.970343D-02
MO Center= 3.4D-02, -4.1D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.460140 6 C s 51 10.007002 2 C s
52 8.962349 2 C px 131 7.092469 6 C py
215 5.165878 11 H s 185 -5.084816 8 H s
195 5.035132 9 H s 205 -5.007982 10 H s
132 4.451336 6 C pz 83 4.204713 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.068986D-01
MO Center= -5.5D-02, 8.0D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.501622 2 C s 129 32.378527 6 C s
80 -27.401611 3 C s 22 -11.801599 1 Cl s
166 -11.833758 7 Cl s 76 -7.327711 3 C s
185 -4.228373 8 H s 215 -4.186995 11 H s
184 -3.698145 8 H s 214 -3.672845 11 H s
Vector 64 Occ=0.000000D+00 E= 1.470234D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.359818 2 C s 129 -56.164142 6 C s
22 -20.221581 1 Cl s 166 20.268808 7 Cl s
81 9.988738 3 C px 52 8.275062 2 C px
131 8.290059 6 C py 130 6.479544 6 C px
53 5.846067 2 C py 25 -4.987510 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.607919D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.871727 3 C s 129 -10.240023 6 C s
51 -9.796901 2 C s 22 -9.593034 1 Cl s
166 -9.438559 7 Cl s 82 -5.451456 3 C py
54 -4.950163 2 C pz 98 -4.974506 4 H s
108 -4.951775 5 H s 76 4.797967 3 C s
Vector 66 Occ=0.000000D+00 E= 1.911893D-01
MO Center= -6.3D-02, 8.5D-02, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.038063 3 C s 80 -10.066654 3 C s
51 6.685287 2 C s 129 6.614800 6 C s
72 -3.076834 3 C s 82 3.007564 3 C py
81 -2.185538 3 C px 83 1.936500 3 C pz
93 -1.643784 3 C dyy 95 -1.645029 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.980022D-01
MO Center= -7.5D-03, 1.5D-02, 7.7D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.172824 3 C s 166 -4.362807 7 Cl s
22 -4.290182 1 Cl s 82 -2.279057 3 C py
54 -2.241051 2 C pz 81 1.637782 3 C px
83 -1.486544 3 C pz 76 -1.466125 3 C s
130 1.436474 6 C px 132 1.308980 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221509D-01
MO Center= -3.3D-03, 1.5D-02, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.133440 2 C s 125 -5.130079 6 C s
52 -4.546346 2 C px 131 -3.533863 6 C py
195 -2.631290 9 H s 205 2.641240 10 H s
129 2.578787 6 C s 51 -2.268164 2 C s
132 -2.223738 6 C pz 150 2.155257 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257286D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.386931 2 C s 129 -6.291904 6 C s
52 4.189241 2 C px 130 3.677662 6 C px
131 2.356199 6 C py 205 -2.346408 10 H s
195 2.333967 9 H s 150 2.063177 7 Cl s
6 -2.047005 1 Cl s 81 2.055699 3 C px
Vector 70 Occ=0.000000D+00 E= 2.285204D-01
MO Center= -2.6D-02, 3.9D-02, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.051936 3 C s 22 -7.785759 1 Cl s
166 -7.771978 7 Cl s 51 6.659411 2 C s
129 6.559842 6 C s 131 -5.083185 6 C py
52 4.824179 2 C px 76 3.970653 3 C s
214 -3.544045 11 H s 184 -3.518632 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337621D-01
MO Center= -2.0D-01, 2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.132384 3 C pz 82 4.783405 3 C py
131 -4.305331 6 C py 52 -3.864302 2 C px
109 3.722466 5 H s 99 -3.669014 4 H s
51 3.407115 2 C s 195 -3.409752 9 H s
205 2.966490 10 H s 54 2.336753 2 C pz
Vector 72 Occ=0.000000D+00 E= 2.341877D-01
MO Center= -1.2D-01, 2.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.692995 6 C s 51 17.382281 2 C s
22 -7.355992 1 Cl s 166 -7.262266 7 Cl s
47 4.763260 2 C s 80 -4.728801 3 C s
125 4.560710 6 C s 204 -3.962550 10 H s
194 -3.824420 9 H s 205 -3.145047 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534620D-01
MO Center= -9.1D-02, 1.3D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.303702 6 C pz 83 -5.113582 3 C pz
51 4.916467 2 C s 52 4.869041 2 C px
129 -4.889574 6 C s 185 -4.803917 8 H s
215 4.815963 11 H s 53 -3.646833 2 C py
125 -3.513908 6 C s 47 3.470494 2 C s
Vector 74 Occ=0.000000D+00 E= 2.628069D-01
MO Center= 1.0D-02, -1.1D-02, 3.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.783249 3 C s 51 -15.071583 2 C s
129 -15.058090 6 C s 76 -6.527104 3 C s
47 5.144470 2 C s 125 5.137117 6 C s
130 3.696109 6 C px 82 -2.710671 3 C py
53 -2.495117 2 C py 52 -2.231041 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729116D-01
MO Center= -1.8D-03, 2.4D-03, -4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.186473 6 C s 51 13.081871 2 C s
83 -6.124329 3 C pz 82 5.313174 3 C py
99 -5.298783 4 H s 109 5.293742 5 H s
52 5.089414 2 C px 22 -3.962952 1 Cl s
166 3.961276 7 Cl s 185 -3.954635 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825699D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.673321 3 C s 129 -5.556558 6 C s
51 -5.354310 2 C s 76 -3.374916 3 C s
82 -2.332419 3 C py 6 -1.729405 1 Cl s
81 1.731870 3 C px 150 -1.712224 7 Cl s
83 -1.538700 3 C pz 72 1.365707 3 C s
Vector 77 Occ=0.000000D+00 E= 2.938835D-01
MO Center= -5.4D-02, 7.4D-02, 4.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.192905 2 C s 129 -20.222149 6 C s
52 4.951307 2 C px 81 4.860145 3 C px
166 4.272214 7 Cl s 22 -4.239334 1 Cl s
130 4.052112 6 C px 82 3.148648 3 C py
131 2.677745 6 C py 195 2.631266 9 H s
Vector 78 Occ=0.000000D+00 E= 3.080465D-01
MO Center= 2.2D-03, 4.2D-04, 8.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.842988 3 C s 51 -8.516988 2 C s
129 -8.472743 6 C s 47 -5.505555 2 C s
125 -5.519045 6 C s 130 2.105368 6 C px
82 -2.037809 3 C py 76 -1.907549 3 C s
54 -1.873549 2 C pz 195 1.861606 9 H s
Vector 79 Occ=0.000000D+00 E= 3.155502D-01
MO Center= -1.0D-01, 1.4D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.442029 2 C s 129 -2.434552 6 C s
52 2.352121 2 C px 205 -1.822244 10 H s
195 1.801287 9 H s 185 -1.739027 8 H s
215 1.740305 11 H s 131 1.483317 6 C py
130 1.384428 6 C px 132 1.323279 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273126D-01
MO Center= -1.7D-02, -2.9D-02, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.747207 1 Cl s 166 8.448335 7 Cl s
80 -5.534304 3 C s 51 -5.020401 2 C s
131 4.523779 6 C py 129 -4.021574 6 C s
52 -3.895898 2 C px 125 -3.216157 6 C s
47 -3.153445 2 C s 205 -2.865594 10 H s
Vector 81 Occ=0.000000D+00 E= 3.273503D-01
MO Center= 2.6D-01, -3.1D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 6.047062 6 C s 51 -5.416490 2 C s
82 -3.085029 3 C py 166 -2.534073 7 Cl s
81 -2.300302 3 C px 109 -2.273804 5 H s
52 2.255210 2 C px 195 2.252301 9 H s
99 2.236023 4 H s 83 1.934599 3 C pz
Vector 82 Occ=0.000000D+00 E= 3.402322D-01
MO Center= -2.0D-01, 3.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.675013 3 C s 129 -13.422622 6 C s
51 -13.306664 2 C s 166 5.007544 7 Cl s
22 4.597950 1 Cl s 130 2.640264 6 C px
53 -2.069406 2 C py 52 -1.881594 2 C px
109 -1.774771 5 H s 167 -1.689824 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.422177D-01
MO Center= -1.9D-01, 2.2D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.532259 6 C s 47 -6.449097 2 C s
22 5.863787 1 Cl s 166 -5.517334 7 Cl s
82 3.975835 3 C py 81 3.534040 3 C px
131 -3.396778 6 C py 54 2.854278 2 C pz
99 -2.796192 4 H s 109 2.672322 5 H s
Vector 84 Occ=0.000000D+00 E= 3.862775D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.242246 3 C s 129 -7.528575 6 C s
51 -7.455280 2 C s 76 4.329017 3 C s
22 -3.852713 1 Cl s 166 -3.843896 7 Cl s
205 2.838090 10 H s 195 2.811270 9 H s
82 -2.645408 3 C py 54 -2.536483 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.901954D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.205994 6 C s 47 7.153003 2 C s
51 4.195895 2 C s 129 -4.080072 6 C s
204 3.983837 10 H s 194 -3.956091 9 H s
6 -2.658350 1 Cl s 150 2.652274 7 Cl s
132 -2.437219 6 C pz 52 -2.324676 2 C px
Vector 86 Occ=0.000000D+00 E= 3.951239D-01
MO Center= 1.4D-02, -5.2D-03, -8.5D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.567359 3 C s 129 -9.286949 6 C s
51 -9.214964 2 C s 125 -6.745002 6 C s
47 -6.693930 2 C s 76 4.567963 3 C s
130 3.332018 6 C px 166 3.140858 7 Cl s
22 3.093985 1 Cl s 53 -2.952580 2 C py
Vector 87 Occ=0.000000D+00 E= 4.004011D-01
MO Center= -7.7D-02, 8.6D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.272500 1 Cl s 166 -5.250265 7 Cl s
47 -4.420560 2 C s 125 4.362211 6 C s
131 -3.940396 6 C py 6 -3.080659 1 Cl s
150 3.056916 7 Cl s 52 -2.840238 2 C px
54 2.771304 2 C pz 194 -2.268712 9 H s
Vector 88 Occ=0.000000D+00 E= 4.078813D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.508166 3 C s 47 -3.274903 2 C s
125 -3.269568 6 C s 76 -3.010002 3 C s
78 -2.640899 3 C py 99 -2.624148 4 H s
109 -2.616004 5 H s 77 1.930861 3 C px
214 1.721600 11 H s 184 1.709638 8 H s
Vector 89 Occ=0.000000D+00 E= 4.274245D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.531094 6 C s 51 6.495399 2 C s
52 5.093469 2 C px 131 5.092675 6 C py
82 -4.222747 3 C py 98 3.953159 4 H s
108 -3.971670 5 H s 83 3.201866 3 C pz
79 3.010135 3 C pz 81 -2.975833 3 C px
Vector 90 Occ=0.000000D+00 E= 4.293522D-01
MO Center= -3.1D-01, 4.1D-01, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.218266 1 Cl s 166 8.239107 7 Cl s
47 6.277708 2 C s 125 6.245313 6 C s
80 -5.627419 3 C s 6 -3.973478 1 Cl s
150 -3.952956 7 Cl s 54 2.883902 2 C pz
82 2.808026 3 C py 131 2.440076 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323348D-01
MO Center= 9.8D-02, -1.3D-01, -8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -15.914409 3 C s 51 15.338868 2 C s
129 15.360962 6 C s 47 6.605528 2 C s
125 6.572306 6 C s 76 -5.390606 3 C s
6 -5.362228 1 Cl s 150 -5.381383 7 Cl s
184 -3.397322 8 H s 214 -3.398369 11 H s
Vector 92 Occ=0.000000D+00 E= 4.669011D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.529769 6 C s 47 6.461418 2 C s
6 5.295754 1 Cl s 150 -5.303585 7 Cl s
77 5.077184 3 C px 51 -4.968231 2 C s
129 4.805217 6 C s 130 -4.719969 6 C px
83 -4.341257 3 C pz 22 -4.166301 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.779171D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.869477 3 C s 76 19.668724 3 C s
51 -16.200303 2 C s 129 -15.367984 6 C s
47 -8.282733 2 C s 125 -7.949437 6 C s
108 -6.736639 5 H s 98 -6.666673 4 H s
72 -4.158757 3 C s 82 -4.043584 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832712D-01
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.798279 6 C s 51 35.425639 2 C s
22 -10.221719 1 Cl s 166 10.103248 7 Cl s
125 -9.788222 6 C s 47 9.586647 2 C s
52 8.097426 2 C px 184 -6.604736 8 H s
214 6.584778 11 H s 82 5.652264 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123221D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.881533 6 C s 51 -11.641864 2 C s
166 11.478887 7 Cl s 22 11.394310 1 Cl s
80 -9.015100 3 C s 54 3.825880 2 C pz
131 3.699292 6 C py 214 3.532055 11 H s
184 3.510478 8 H s 6 -2.948825 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240290D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.656930 2 C s 129 -20.450379 6 C s
47 -10.399948 2 C s 125 10.414419 6 C s
22 -5.791086 1 Cl s 166 5.745987 7 Cl s
81 5.149323 3 C px 77 -4.197190 3 C px
130 3.833978 6 C px 53 3.317714 2 C py
Vector 97 Occ=0.000000D+00 E= 5.470089D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.862127 3 C s 126 2.707608 6 C px
125 -2.647159 6 C s 47 -2.629687 2 C s
150 -2.245524 7 Cl s 6 -2.207641 1 Cl s
50 -1.946010 2 C pz 72 -1.926501 3 C s
49 -1.795403 2 C py 98 -1.777697 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552909D-01
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.577799 6 C s 51 17.215762 2 C s
22 -7.847658 1 Cl s 166 7.837065 7 Cl s
81 3.141441 3 C px 79 -2.564757 3 C pz
83 2.398540 3 C pz 6 2.367544 1 Cl s
150 -2.354967 7 Cl s 53 2.286154 2 C py
Vector 99 Occ=0.000000D+00 E= 5.669515D-01
MO Center= -1.3D-01, 2.0D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.412220 3 C s 51 -18.466884 2 C s
129 -18.250430 6 C s 76 -10.681051 3 C s
82 -3.586077 3 C py 130 3.512687 6 C px
125 3.185725 6 C s 47 3.103028 2 C s
81 2.595990 3 C px 72 2.404775 3 C s
Vector 100 Occ=0.000000D+00 E= 5.912963D-01
MO Center= -5.5D-02, 6.7D-02, 3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.768641 2 C s 129 -4.601834 6 C s
47 -3.395578 2 C s 125 3.370199 6 C s
79 -2.226503 3 C pz 52 1.860505 2 C px
131 1.526119 6 C py 22 -1.399690 1 Cl s
166 1.387549 7 Cl s 127 -1.304478 6 C py
Vector 101 Occ=0.000000D+00 E= 6.234144D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.135014 2 C s 129 -5.077002 6 C s
47 -2.408129 2 C s 125 2.325132 6 C s
48 -2.044280 2 C px 150 1.548767 7 Cl s
6 -1.514034 1 Cl s 43 1.412777 2 C s
121 -1.394299 6 C s 127 -1.397237 6 C py
Vector 102 Occ=0.000000D+00 E= 6.388619D-01
MO Center= -3.3D-01, 4.5D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.584774 3 C s 47 -9.535924 2 C s
125 -9.566045 6 C s 51 8.088213 2 C s
129 8.107876 6 C s 80 -7.457214 3 C s
6 3.874161 1 Cl s 150 3.871528 7 Cl s
72 -3.634786 3 C s 22 -3.368920 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.805581D-01
MO Center= 4.7D-02, -6.8D-02, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.569897 2 C s 129 -11.552676 6 C s
47 -10.431986 2 C s 125 10.419914 6 C s
6 6.640357 1 Cl s 150 -6.608274 7 Cl s
22 -4.258872 1 Cl s 166 4.253745 7 Cl s
43 2.668936 2 C s 121 -2.664176 6 C s
Vector 104 Occ=0.000000D+00 E= 6.987383D-01
MO Center= 3.5D-02, -4.4D-02, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.268848 3 C s 6 -6.716400 1 Cl s
150 -6.749958 7 Cl s 72 -4.809548 3 C s
129 -4.511234 6 C s 51 -4.468865 2 C s
47 -4.011559 2 C s 125 -3.964606 6 C s
166 3.684986 7 Cl s 22 3.664738 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852704D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.692578 6 C s 47 5.656849 2 C s
6 -4.707915 1 Cl s 150 4.703258 7 Cl s
83 -3.096791 3 C pz 126 2.228007 6 C px
82 2.200592 3 C py 48 2.152516 2 C px
49 2.101386 2 C py 127 2.003794 6 C py
Vector 106 Occ=0.000000D+00 E= 8.085206D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.355751 3 C s 47 -6.092045 2 C s
125 -6.007040 6 C s 78 -2.520185 3 C py
126 2.189230 6 C px 77 1.842289 3 C px
79 -1.626639 3 C pz 52 1.612380 2 C px
6 1.525528 1 Cl s 49 -1.468021 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367208D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.050185 6 C s 51 6.011599 2 C s
125 -5.718029 6 C s 47 5.678228 2 C s
6 -3.424840 1 Cl s 150 3.409864 7 Cl s
52 2.746969 2 C px 184 -1.895993 8 H s
214 1.900407 11 H s 131 1.760816 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438598D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.276903 3 C s 125 -5.466128 6 C s
47 -5.408003 2 C s 150 2.714633 7 Cl s
6 2.668982 1 Cl s 51 2.371597 2 C s
72 -2.381244 3 C s 78 -2.292094 3 C py
129 2.273681 6 C s 48 -2.217788 2 C px
Vector 109 Occ=0.000000D+00 E= 8.679877D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.820664 2 C px 127 3.630201 6 C py
47 3.207251 2 C s 125 -3.222085 6 C s
51 2.960638 2 C s 129 -2.967766 6 C s
77 -2.292889 3 C px 193 2.258623 9 H s
203 -2.261896 10 H s 78 -2.176796 3 C py
Vector 110 Occ=0.000000D+00 E= 8.892999D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.697645 3 C s 125 -3.622457 6 C s
47 -3.600271 2 C s 76 3.373143 3 C s
51 -2.836113 2 C s 129 -2.796298 6 C s
128 1.964307 6 C pz 49 1.921310 2 C py
72 -1.619434 3 C s 22 -1.371999 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.495905D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -3.823542 2 C s 125 -3.840005 6 C s
6 3.783474 1 Cl s 150 3.791499 7 Cl s
128 -2.421482 6 C pz 50 2.055427 2 C pz
43 1.396359 2 C s 121 1.403336 6 C s
78 1.368000 3 C py 61 1.354392 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.657735D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.722510 6 C py 47 3.600305 2 C s
125 -3.564755 6 C s 48 3.066833 2 C px
51 2.903092 2 C s 129 -2.909685 6 C s
6 -2.772169 1 Cl s 150 2.755803 7 Cl s
50 -2.121530 2 C pz 77 -2.091397 3 C px
Vector 113 Occ=0.000000D+00 E= 9.868456D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.085651 6 C s 51 3.064315 2 C s
77 2.527990 3 C px 128 2.339310 6 C pz
78 2.143237 3 C py 22 -2.108129 1 Cl s
166 2.108102 7 Cl s 50 1.885173 2 C pz
183 -1.642481 8 H s 213 1.639067 11 H s
Vector 114 Occ=0.000000D+00 E= 9.979455D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.804817 6 C s 51 7.755717 2 C s
79 -5.929916 3 C pz 128 4.013981 6 C pz
78 3.472380 3 C py 49 -2.669619 2 C py
81 2.645058 3 C px 50 2.532762 2 C pz
98 -2.532420 4 H s 108 2.515604 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004109D+00
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.174153 3 C s 125 4.789230 6 C s
47 4.753566 2 C s 6 -3.563680 1 Cl s
150 -3.572920 7 Cl s 76 -2.210757 3 C s
121 -1.862017 6 C s 43 -1.844214 2 C s
61 -1.826865 2 C dxx 127 -1.652377 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014975D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.153903 2 C s 129 6.142041 6 C s
76 -5.866112 3 C s 80 -5.889009 3 C s
47 4.990466 2 C s 125 4.975000 6 C s
78 2.430218 3 C py 22 -2.126211 1 Cl s
48 2.125419 2 C px 166 -2.125297 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076389D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.265809 6 C s 47 6.165266 2 C s
80 -3.984233 3 C s 76 -3.794495 3 C s
126 -2.940144 6 C px 50 2.889096 2 C pz
22 2.179174 1 Cl s 166 2.151316 7 Cl s
72 -1.890735 3 C s 61 -1.765537 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080400D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.659979 2 C s 125 -6.592923 6 C s
77 2.587073 3 C px 51 2.358949 2 C s
129 -2.350220 6 C s 126 2.306430 6 C px
65 2.234463 2 C dyz 131 2.124841 6 C py
52 1.999908 2 C px 48 1.962708 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099236D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.403370 2 C s 125 -7.382435 6 C s
43 -3.006984 2 C s 121 3.002597 6 C s
131 2.575850 6 C py 48 2.507741 2 C px
64 -2.509986 2 C dyy 52 2.392311 2 C px
126 2.114892 6 C px 194 2.102413 9 H s
Vector 120 Occ=0.000000D+00 E= 1.114326D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.727199 3 C s 126 3.366619 6 C px
95 2.947143 3 C dzz 49 -2.607586 2 C py
22 -2.571125 1 Cl s 166 -2.579348 7 Cl s
93 2.245552 3 C dyy 90 2.138601 3 C dxx
50 -1.901494 2 C pz 97 -1.790223 4 H s
Vector 121 Occ=0.000000D+00 E= 1.120033D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.834148 3 C s 78 -3.204829 3 C py
76 2.683656 3 C s 63 -2.343188 2 C dxz
77 2.334854 3 C px 79 -2.068555 3 C pz
139 -1.960251 6 C dxx 150 -1.894603 7 Cl s
6 -1.872831 1 Cl s 43 -1.854617 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141794D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.856936 2 C s 129 -7.821017 6 C s
6 -3.431562 1 Cl s 150 3.421063 7 Cl s
126 -3.360590 6 C px 50 -2.897753 2 C pz
49 -1.988116 2 C py 130 1.938418 6 C px
83 1.858138 3 C pz 52 1.714329 2 C px
Vector 123 Occ=0.000000D+00 E= 1.198363D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.817736 2 C s 129 -5.723999 6 C s
79 -2.407798 3 C pz 125 -1.929791 6 C s
47 1.721141 2 C s 77 -1.602008 3 C px
81 1.527729 3 C px 48 1.436154 2 C px
203 -1.341486 10 H s 126 1.311752 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205246D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.782122 3 C s 47 5.311034 2 C s
125 5.242844 6 C s 129 -3.824708 6 C s
51 -3.672154 2 C s 61 -3.571751 2 C dxx
43 -3.368129 2 C s 121 -3.313480 6 C s
139 -3.213086 6 C dxx 94 2.905449 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.212858D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.228806 6 C s 51 5.177615 2 C s
77 3.559535 3 C px 48 2.373909 2 C px
6 -2.221352 1 Cl s 126 2.224718 6 C px
150 2.216573 7 Cl s 63 2.175490 2 C dxz
47 1.906974 2 C s 139 -1.853579 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275455D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.789366 3 C s 76 3.367015 3 C s
125 -2.877901 6 C s 98 -2.662437 4 H s
47 -2.264408 2 C s 126 2.235007 6 C px
140 2.178582 6 C dxy 108 -2.082517 5 H s
166 -2.031244 7 Cl s 22 -1.907883 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276011D+00
MO Center= -7.2D-01, 8.6D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.314698 2 C s 108 3.099884 5 H s
125 -2.786976 6 C s 98 -2.596717 4 H s
82 2.553639 3 C py 79 -2.091560 3 C pz
81 2.077314 3 C px 43 -1.986628 2 C s
62 -1.962958 2 C dxy 6 -1.685698 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278698D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.379834 6 C s 51 5.321946 2 C s
214 -3.062105 11 H s 184 -3.035619 8 H s
213 -2.448883 11 H s 183 -2.432361 8 H s
166 -2.259468 7 Cl s 22 -2.210304 1 Cl s
128 -1.905495 6 C pz 190 -1.874829 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315778D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.928481 6 C s 51 14.592392 2 C s
47 -9.571361 2 C s 125 9.592265 6 C s
52 4.132137 2 C px 166 3.693298 7 Cl s
22 -3.638357 1 Cl s 130 3.626697 6 C px
49 -3.509281 2 C py 121 -3.480351 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318723D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.021842 3 C s 51 -13.939232 2 C s
129 -13.574126 6 C s 72 3.218257 3 C s
43 -2.518850 2 C s 121 -2.433029 6 C s
93 2.175733 3 C dyy 76 -2.152183 3 C s
130 2.054967 6 C px 22 2.024178 1 Cl s
Vector 131 Occ=0.000000D+00 E= 1.347600D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.522420 2 C s 129 -8.531758 6 C s
47 6.627940 2 C s 125 -6.646182 6 C s
22 -3.172850 1 Cl s 166 3.184341 7 Cl s
97 2.908462 4 H s 107 -2.898638 5 H s
79 2.139531 3 C pz 204 2.112342 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377108D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.935742 3 C s 47 -12.538424 2 C s
125 -12.532541 6 C s 80 8.408767 3 C s
72 -8.107696 3 C s 95 -6.253593 3 C dzz
93 -6.173506 3 C dyy 90 -5.791449 3 C dxx
43 3.750776 2 C s 121 3.753662 6 C s
Vector 133 Occ=0.000000D+00 E= 1.409961D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.861422 3 C s 47 3.373858 2 C s
125 3.227221 6 C s 64 -2.660620 2 C dyy
141 2.246283 6 C dxz 92 2.224731 3 C dxz
93 -2.218405 3 C dyy 94 -2.127951 3 C dyz
6 -2.017805 1 Cl s 150 -1.992720 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412184D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.338904 2 C s 129 -14.400508 6 C s
22 -3.862612 1 Cl s 166 3.871698 7 Cl s
107 3.370830 5 H s 97 -3.346012 4 H s
125 -3.180492 6 C s 47 3.076874 2 C s
214 2.924988 11 H s 184 -2.884369 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458318D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.444990 3 C s 76 7.927631 3 C s
51 6.509813 2 C s 129 6.438636 6 C s
95 -3.064829 3 C dzz 72 -2.993239 3 C s
64 2.840310 2 C dyy 43 2.743698 2 C s
141 -2.754218 6 C dxz 121 2.703350 6 C s
Vector 136 Occ=0.000000D+00 E= 1.474216D+00
MO Center= -9.4D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.683740 2 C s 125 -8.617114 6 C s
61 -4.226664 2 C dxx 43 -3.385271 2 C s
121 3.393156 6 C s 193 3.357562 9 H s
203 -3.364490 10 H s 6 3.097274 1 Cl s
150 -3.107588 7 Cl s 142 3.072608 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.500343D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.431661 3 C s 80 -8.961217 3 C s
72 -6.418217 3 C s 125 -5.874504 6 C s
47 -5.785843 2 C s 93 -4.049319 3 C dyy
95 -3.852372 3 C dzz 78 -3.742998 3 C py
97 3.585096 4 H s 107 3.597111 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623657D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.237738 1 Cl s 150 12.251786 7 Cl s
22 -7.809629 1 Cl s 166 -7.818626 7 Cl s
80 4.637004 3 C s 51 4.204458 2 C s
129 4.214707 6 C s 37 -3.832669 1 Cl dzz
179 -3.794853 7 Cl dyy 181 -3.777847 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651851D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.807745 1 Cl s 150 -11.795462 7 Cl s
47 -5.542801 2 C s 125 5.553274 6 C s
22 -5.108421 1 Cl s 166 5.103221 7 Cl s
51 4.397669 2 C s 129 -4.377049 6 C s
37 -3.571411 1 Cl dzz 179 3.541405 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113028D+00
MO Center= 2.7D-01, -2.8D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.437986 1 Cl py 125 -1.342757 6 C s
47 1.288247 2 C s 14 -1.274153 1 Cl py
162 -1.211772 7 Cl pz 159 1.079851 7 Cl pz
160 0.971463 7 Cl px 20 -0.930772 1 Cl py
215 -0.928447 11 H s 185 0.870318 8 H s
Vector 141 Occ=0.000000D+00 E= 2.116015D+00
MO Center= 1.2D-01, -2.5D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.917038 3 C s 17 -1.379014 1 Cl py
162 -1.290911 7 Cl pz 76 1.231609 3 C s
14 1.214025 1 Cl py 159 1.121627 7 Cl pz
16 0.848479 1 Cl px 20 0.824403 1 Cl py
165 0.823468 7 Cl pz 185 -0.825869 8 H s
Vector 142 Occ=0.000000D+00 E= 2.152668D+00
MO Center= 1.8D-01, -2.8D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.762964 3 C s 166 -2.505515 7 Cl s
22 -2.443799 1 Cl s 76 -1.593562 3 C s
54 -1.218672 2 C pz 160 -1.133392 7 Cl px
82 -0.995152 3 C py 157 0.985459 7 Cl px
16 0.915668 1 Cl px 72 0.877575 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154098D+00
MO Center= 2.4D-01, -2.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.950915 2 C s 129 -2.941055 6 C s
16 -1.451040 1 Cl px 185 -1.415861 8 H s
215 1.400449 11 H s 13 1.253188 1 Cl px
22 -1.182632 1 Cl s 161 -1.122869 7 Cl py
166 1.082382 7 Cl s 158 0.974149 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181653D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.298632 3 C s 51 -2.006922 2 C s
129 -2.013443 6 C s 166 -1.109035 7 Cl s
22 -1.103292 1 Cl s 125 -0.971980 6 C s
16 0.951640 1 Cl px 47 -0.948189 2 C s
76 -0.829585 3 C s 13 -0.803429 1 Cl px
Vector 145 Occ=0.000000D+00 E= 2.202220D+00
MO Center= 1.7D-01, -2.2D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.166896 2 C s 129 -2.130471 6 C s
83 -1.265647 3 C pz 82 1.193088 3 C py
125 0.991104 6 C s 47 -0.966033 2 C s
99 -0.900437 4 H s 109 0.903402 5 H s
108 0.866102 5 H s 98 -0.861323 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229248D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.736489 2 C s 125 -2.748092 6 C s
6 -1.112676 1 Cl s 150 1.105721 7 Cl s
43 -1.000149 2 C s 121 0.999581 6 C s
27 -0.913110 1 Cl dxy 171 0.872467 7 Cl dxy
61 -0.810741 2 C dxx 172 0.814628 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235700D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.367449 1 Cl pz 125 1.300201 6 C s
76 -1.272737 3 C s 47 1.252846 2 C s
161 1.186904 7 Cl py 15 -0.998482 1 Cl pz
158 -0.876320 7 Cl py 72 0.775580 3 C s
162 -0.704055 7 Cl pz 129 -0.694872 6 C s
Vector 148 Occ=0.000000D+00 E= 2.245812D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.397996 3 C s 76 8.067403 3 C s
47 -4.231203 2 C s 125 -4.193545 6 C s
51 -3.962298 2 C s 129 -3.972142 6 C s
72 -2.316261 3 C s 93 -1.340080 3 C dyy
126 1.297859 6 C px 95 -1.251511 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285118D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.990603 2 C s 129 -2.983986 6 C s
22 -1.736124 1 Cl s 166 1.732058 7 Cl s
131 1.360297 6 C py 18 1.346568 1 Cl pz
52 1.121153 2 C px 15 -0.988874 1 Cl pz
174 0.857702 7 Cl dyz 161 -0.850061 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321231D+00
MO Center= 1.1D-01, -1.4D-01, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.446307 2 C s 129 -2.451556 6 C s
82 1.144777 3 C py 125 1.149342 6 C s
83 -1.142500 3 C pz 47 -1.133431 2 C s
99 -0.948383 4 H s 109 0.950805 5 H s
30 0.928013 1 Cl dyz 213 -0.849111 11 H s
Vector 151 Occ=0.000000D+00 E= 2.353538D+00
MO Center= 1.7D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.271163 6 C s 51 3.202770 2 C s
52 2.006340 2 C px 132 1.453584 6 C pz
131 1.247093 6 C py 185 -1.130709 8 H s
215 1.135542 11 H s 214 1.064352 11 H s
184 -1.054371 8 H s 28 1.022155 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361883D+00
MO Center= 1.2D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.728109 3 C s 80 2.760782 3 C s
51 -2.600235 2 C s 129 -2.554383 6 C s
72 -2.263133 3 C s 47 -2.148104 2 C s
125 -2.139372 6 C s 78 -1.633726 3 C py
95 -1.412996 3 C dzz 93 -1.330464 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408290D+00
MO Center= 4.5D-02, -5.7D-02, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.983008 3 C s 51 -3.631892 2 C s
129 -3.612435 6 C s 76 -1.571386 3 C s
125 1.489577 6 C s 47 1.468588 2 C s
6 -1.258353 1 Cl s 150 -1.258453 7 Cl s
34 -1.004233 1 Cl dxz 28 0.984587 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.528911D+00
MO Center= 2.7D-02, -5.8D-02, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.196021 1 Cl s 150 -4.123941 7 Cl s
51 -3.007656 2 C s 129 2.948510 6 C s
47 -2.854336 2 C s 125 2.824448 6 C s
50 1.849840 2 C pz 185 1.434310 8 H s
215 -1.429317 11 H s 127 -1.412805 6 C py
Vector 155 Occ=0.000000D+00 E= 2.541777D+00
MO Center= 1.3D-01, -1.5D-01, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.590120 7 Cl s 6 4.516238 1 Cl s
76 -3.667479 3 C s 129 -2.917339 6 C s
51 -2.864152 2 C s 50 1.770910 2 C pz
22 1.416458 1 Cl s 166 1.422576 7 Cl s
127 1.380566 6 C py 35 -1.229740 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589258D+00
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.534840 2 C s 125 -4.531466 6 C s
6 -2.862224 1 Cl s 150 2.856825 7 Cl s
213 2.400535 11 H s 183 -2.379231 8 H s
78 1.444828 3 C py 79 -1.337937 3 C pz
193 -1.278154 9 H s 203 1.196324 10 H s
Vector 157 Occ=0.000000D+00 E= 2.604877D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.586778 3 C s 203 3.099994 10 H s
193 3.073158 9 H s 80 -1.792510 3 C s
48 1.415874 2 C px 72 -1.184913 3 C s
199 1.119352 9 H px 52 -1.094206 2 C px
125 -1.097676 6 C s 127 -1.060611 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658795D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.429064 3 C s 51 -5.658859 2 C s
129 -5.653338 6 C s 76 -4.938116 3 C s
97 3.119585 4 H s 107 3.125710 5 H s
47 3.023192 2 C s 125 3.028858 6 C s
183 -2.515764 8 H s 213 -2.517917 11 H s
Vector 159 Occ=0.000000D+00 E= 2.712582D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.679278 2 C s 129 -6.673467 6 C s
125 -2.743144 6 C s 193 2.727431 9 H s
47 2.706988 2 C s 203 -2.714768 10 H s
48 2.349128 2 C px 97 -2.273926 4 H s
107 2.280763 5 H s 22 -2.026840 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.771305D+00
MO Center= -3.7D-01, 6.3D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.831308 6 C s 47 -2.342318 2 C s
183 2.117452 8 H s 51 1.964238 2 C s
213 1.766236 11 H s 125 -1.663444 6 C s
97 1.497208 4 H s 80 1.323427 3 C s
203 1.298889 10 H s 78 -1.288675 3 C py
Vector 161 Occ=0.000000D+00 E= 2.772276D+00
MO Center= -3.8D-01, 4.1D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.196356 2 C s 125 -2.539978 6 C s
129 -2.510447 6 C s 6 -1.952273 1 Cl s
47 1.948181 2 C s 150 1.946219 7 Cl s
213 1.450805 11 H s 48 1.347517 2 C px
79 -1.352847 3 C pz 107 1.090683 5 H s
Vector 162 Occ=0.000000D+00 E= 2.792919D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.188476 2 C s 129 -3.183778 6 C s
193 3.119085 9 H s 203 -3.121275 10 H s
48 2.934588 2 C px 97 2.660627 4 H s
107 -2.640978 5 H s 127 2.468415 6 C py
47 2.316010 2 C s 125 -2.316273 6 C s
Vector 163 Occ=0.000000D+00 E= 2.901502D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.282060 3 C s 193 -2.055081 9 H s
203 -2.061396 10 H s 47 2.001651 2 C s
125 1.998764 6 C s 51 -1.552903 2 C s
129 -1.554631 6 C s 213 -0.750753 11 H s
183 -0.741899 8 H s 98 -0.668031 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061272D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.214282 11 H s 183 2.201338 8 H s
76 -1.804807 3 C s 128 1.220953 6 C pz
141 1.049593 6 C dxz 129 1.008871 6 C s
51 0.999855 2 C s 49 0.925226 2 C py
62 0.864770 2 C dxy 64 -0.810930 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066048D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.074432 9 H s 203 2.072667 10 H s
97 2.057879 4 H s 107 -2.057085 5 H s
79 1.933203 3 C pz 48 -1.465918 2 C px
125 1.432234 6 C s 47 -1.414434 2 C s
128 -1.388016 6 C pz 78 -1.289392 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133557D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.126570 3 C s 125 -3.620062 6 C s
47 -3.601520 2 C s 80 3.280845 3 C s
51 -2.032573 2 C s 129 -2.006484 6 C s
78 -1.565153 3 C py 107 1.500158 5 H s
97 1.490409 4 H s 126 1.360245 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147489D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.575262 2 C pz 47 1.435427 2 C s
125 -1.400033 6 C s 77 1.304057 3 C px
126 1.205595 6 C px 82 -1.111598 3 C py
81 -1.029834 3 C px 128 0.958148 6 C pz
78 0.940749 3 C py 131 0.913285 6 C py
Vector 168 Occ=0.000000D+00 E= 3.172819D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.849937 6 C py 77 -1.436098 3 C px
18 -1.416779 1 Cl pz 50 -1.359950 2 C pz
79 -1.357145 3 C pz 97 -1.317390 4 H s
107 1.309599 5 H s 49 -1.291393 2 C py
6 -1.276877 1 Cl s 150 1.267883 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195490D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.768219 3 C s 51 -2.120127 2 C s
129 -2.125558 6 C s 50 -1.727792 2 C pz
80 1.596171 3 C s 46 -1.547492 2 C pz
18 -1.421171 1 Cl pz 124 1.241310 6 C pz
121 -1.210967 6 C s 43 -1.196979 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254167D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.112163 2 C s 125 -4.098926 6 C s
193 2.586546 9 H s 203 -2.596511 10 H s
43 -2.566143 2 C s 121 2.561735 6 C s
61 -2.145882 2 C dxx 183 2.013825 8 H s
213 -2.001783 11 H s 126 1.879288 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275713D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.043626 3 C s 125 -2.363478 6 C s
47 -2.318881 2 C s 129 2.076144 6 C s
51 2.044766 2 C s 80 -1.924935 3 C s
78 -1.468479 3 C py 193 1.337469 9 H s
203 1.317116 10 H s 72 -1.211457 3 C s
Vector 172 Occ=0.000000D+00 E= 3.306751D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.817942 3 C s 51 -3.091415 2 C s
129 -2.963802 6 C s 126 -1.328426 6 C px
72 -1.095666 3 C s 62 1.076818 2 C dxy
94 -1.002283 3 C dyz 48 0.972459 2 C px
76 -0.922090 3 C s 90 -0.872824 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.309973D+00
MO Center= -2.4D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.341185 6 C s 51 2.142912 2 C s
47 -1.816369 2 C s 125 1.813707 6 C s
43 1.004343 2 C s 121 -0.985175 6 C s
65 -0.969355 2 C dyz 137 -0.919210 6 C dyz
140 -0.880258 6 C dxy 144 -0.853613 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.349151D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.973560 2 C s 129 -3.953251 6 C s
79 -2.189697 3 C pz 49 -1.602880 2 C py
62 -1.578798 2 C dxy 183 -1.453388 8 H s
213 1.448841 11 H s 78 1.297710 3 C py
193 -1.231252 9 H s 203 1.232909 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391414D+00
MO Center= -6.6D-01, 9.0D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.757189 3 C px 51 -3.370528 2 C s
129 3.335727 6 C s 125 -3.195542 6 C s
47 3.148719 2 C s 81 -1.940591 3 C px
78 1.671325 3 C py 79 1.602225 3 C pz
126 1.548117 6 C px 94 -1.537712 3 C dyz
Vector 176 Occ=0.000000D+00 E= 3.394662D+00
MO Center= -4.3D-01, 6.0D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.752971 6 C s 51 3.687073 2 C s
213 2.523754 11 H s 183 -2.479586 8 H s
128 1.919596 6 C pz 107 1.903468 5 H s
97 -1.872668 4 H s 124 1.833674 6 C pz
48 1.803708 2 C px 203 -1.658575 10 H s
Vector 177 Occ=0.000000D+00 E= 3.396648D+00
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.164845 8 H s 213 2.103390 11 H s
80 1.923803 3 C s 49 1.656409 2 C py
72 -1.644815 3 C s 92 -1.652862 3 C dxz
129 -1.603560 6 C s 51 -1.570104 2 C s
97 1.540343 4 H s 107 1.508233 5 H s
Vector 178 Occ=0.000000D+00 E= 3.412641D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.065286 3 C s 80 1.888265 3 C s
47 -1.812512 2 C s 125 -1.743549 6 C s
94 1.563300 3 C dyz 126 1.495372 6 C px
92 1.442960 3 C dxz 50 -1.134848 2 C pz
78 -1.097705 3 C py 65 -1.079298 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.488597D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.663648 3 C s 72 2.523958 3 C s
97 -2.493286 4 H s 107 -2.476540 5 H s
47 -2.174715 2 C s 125 -2.163718 6 C s
126 1.925137 6 C px 92 -1.801301 3 C dxz
93 1.779477 3 C dyy 193 -1.701066 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503876D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.776157 3 C dxy 85 -1.409113 3 C dxy
80 1.244460 3 C s 63 1.227928 2 C dxz
140 1.056591 6 C dxy 94 -0.917286 3 C dyz
92 0.890473 3 C dxz 97 0.874097 4 H s
107 0.858403 5 H s 88 0.806924 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556273D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.599524 4 H s 107 -3.606668 5 H s
51 3.471919 2 C s 129 -3.466922 6 C s
75 2.407730 3 C pz 47 -2.334518 2 C s
125 2.337683 6 C s 92 -2.109292 3 C dxz
93 -1.889469 3 C dyy 79 1.846961 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.579834D+00
MO Center= -2.5D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.717543 2 C s 129 -2.664630 6 C s
47 -2.107231 2 C s 125 1.910923 6 C s
63 -1.649786 2 C dxz 143 1.529659 6 C dyz
203 -1.521353 10 H s 141 1.390166 6 C dxz
140 1.269154 6 C dxy 48 -1.094502 2 C px
Vector 183 Occ=0.000000D+00 E= 3.584735D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.758030 9 H s 203 2.539782 10 H s
95 -2.416518 3 C dzz 76 2.168841 3 C s
61 -2.062062 2 C dxx 94 1.973452 3 C dyz
72 -1.895029 3 C s 213 -1.836209 11 H s
183 -1.684210 8 H s 141 -1.577280 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677314D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.504332 3 C s 51 -4.750302 2 C s
129 -4.730804 6 C s 98 -1.142551 4 H s
108 -1.142008 5 H s 122 -1.083990 6 C px
130 1.001548 6 C px 91 -0.974756 3 C dxy
203 0.942876 10 H s 193 0.927160 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715487D+00
MO Center= -1.1D-01, 1.5D-01, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.175242 6 C s 51 2.161601 2 C s
48 1.242100 2 C px 52 1.222204 2 C px
125 -1.141733 6 C s 47 1.131959 2 C s
128 1.090790 6 C pz 6 -0.973667 1 Cl s
150 0.973159 7 Cl s 79 -0.956960 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770904D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.100735 3 C s 129 -1.855438 6 C s
51 -1.841507 2 C s 76 1.714478 3 C s
125 -0.962124 6 C s 47 -0.952416 2 C s
48 -0.583651 2 C px 57 -0.582262 2 C dxz
22 0.567363 1 Cl s 166 0.569555 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779648D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.860024 2 C s 125 -0.845240 6 C s
129 0.680684 6 C s 141 -0.682822 6 C dxz
51 -0.673038 2 C s 62 0.637767 2 C dxy
79 -0.523912 3 C pz 213 -0.504607 11 H s
140 -0.500992 6 C dxy 183 0.502791 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826665D+00
MO Center= -6.0D-01, 8.4D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.737842 3 C s 51 -2.796783 2 C s
129 -2.807795 6 C s 76 -1.761242 3 C s
78 1.193463 3 C py 97 -1.188843 4 H s
107 -1.187033 5 H s 72 1.097595 3 C s
108 -0.989542 5 H s 98 -0.980044 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844654D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.356172 3 C pz 193 -1.228514 9 H s
203 1.227246 10 H s 98 1.067809 4 H s
79 1.059712 3 C pz 108 -1.053489 5 H s
78 -1.019628 3 C py 61 0.978107 2 C dxx
43 0.903669 2 C s 121 -0.904513 6 C s
Vector 190 Occ=0.000000D+00 E= 3.880417D+00
MO Center= -7.0D-01, 9.7D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.179051 3 C s 129 -1.930487 6 C s
51 -1.906706 2 C s 82 -0.671264 3 C py
128 0.607467 6 C pz 6 -0.593907 1 Cl s
97 -0.593971 4 H s 150 -0.596033 7 Cl s
100 -0.588425 4 H px 107 -0.585720 5 H s
Vector 191 Occ=0.000000D+00 E= 3.918547D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.936970 2 C s 129 -2.918962 6 C s
79 -1.612152 3 C pz 49 -1.130078 2 C py
6 0.966437 1 Cl s 150 -0.963547 7 Cl s
47 -0.880306 2 C s 125 0.861871 6 C s
81 0.826862 3 C px 127 -0.825595 6 C py
Vector 192 Occ=0.000000D+00 E= 3.945046D+00
MO Center= -3.5D-01, 4.2D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.495109 2 C s 129 -2.459121 6 C s
50 -1.161012 2 C pz 127 0.960276 6 C py
81 0.860435 3 C px 82 0.824023 3 C py
77 -0.786988 3 C px 130 0.655146 6 C px
191 0.658147 8 H pz 98 -0.627426 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948904D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.372933 3 C s 50 -1.430783 2 C pz
80 1.278362 3 C s 72 -1.240921 3 C s
125 -1.066005 6 C s 47 -1.055829 2 C s
127 -1.010083 6 C py 6 -0.961521 1 Cl s
150 -0.960590 7 Cl s 126 0.913620 6 C px
Vector 194 Occ=0.000000D+00 E= 4.025822D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.515328 2 C s 129 -3.520968 6 C s
22 -1.211216 1 Cl s 166 1.214864 7 Cl s
77 -1.199471 3 C px 193 -1.190555 9 H s
203 1.189975 10 H s 122 -1.033293 6 C px
81 0.773142 3 C px 209 -0.745041 10 H px
Vector 195 Occ=0.000000D+00 E= 4.049459D+00
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.444897 3 C s 47 -2.908950 2 C s
125 -2.889102 6 C s 80 2.608765 3 C s
78 -1.369684 3 C py 72 -1.244058 3 C s
48 -1.201524 2 C px 51 -1.130218 2 C s
126 1.128937 6 C px 129 -1.081948 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086651D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.509019 2 C s 129 -4.506139 6 C s
22 -2.109444 1 Cl s 166 2.109453 7 Cl s
47 1.689962 2 C s 125 -1.694227 6 C s
6 1.165070 1 Cl s 150 -1.168230 7 Cl s
73 -1.093376 3 C px 184 -1.040653 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133968D+00
MO Center= -4.6D-01, 6.3D-01, 4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.778598 3 C s 76 2.625763 3 C s
72 -1.415570 3 C s 78 -1.363378 3 C py
95 -1.157181 3 C dzz 77 0.994542 3 C px
61 -0.912154 2 C dxx 126 -0.893965 6 C px
79 -0.885022 3 C pz 47 0.876069 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314317D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.744467 1 Cl s 150 5.764843 7 Cl s
51 4.109802 2 C s 129 4.113218 6 C s
22 -3.984343 1 Cl s 166 -3.991473 7 Cl s
5 2.756827 1 Cl s 149 2.766869 7 Cl s
37 -2.218189 1 Cl dzz 179 -2.168376 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391565D+00
MO Center= 1.9D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.671634 1 Cl s 150 -8.582425 7 Cl s
5 4.708200 1 Cl s 149 -4.660349 7 Cl s
32 -3.245778 1 Cl dxx 35 -3.227743 1 Cl dyy
176 3.205481 7 Cl dxx 181 3.164692 7 Cl dzz
37 -3.147251 1 Cl dzz 179 3.151307 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.403991D+00
MO Center= 1.5D-03, 1.2D-02, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.796599 7 Cl s 6 6.698288 1 Cl s
149 3.578545 7 Cl s 5 3.524909 1 Cl s
176 -2.541068 7 Cl dxx 32 -2.522586 1 Cl dxx
35 -2.518008 1 Cl dyy 181 -2.499363 7 Cl dzz
179 -2.472072 7 Cl dyy 37 -2.364023 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640956D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.573690 6 C s 51 5.527790 2 C s
22 -1.967725 1 Cl s 166 1.971806 7 Cl s
73 1.423616 3 C px 122 1.159725 6 C px
77 0.999461 3 C px 214 1.001711 11 H s
45 0.992992 2 C py 184 -0.997097 8 H s
Vector 202 Occ=0.000000D+00 E= 4.732042D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.564836 3 C s 51 -3.630152 2 C s
129 -3.581397 6 C s 76 -1.825091 3 C s
72 1.435746 3 C s 47 1.377131 2 C s
125 1.381491 6 C s 90 1.163702 3 C dxx
93 0.978143 3 C dyy 45 -0.917876 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857436D+00
MO Center= -2.4D-01, 2.7D-01, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.191660 6 C s 51 2.170105 2 C s
52 1.473211 2 C px 131 1.038548 6 C py
184 -0.933644 8 H s 214 0.919466 11 H s
132 0.854433 6 C pz 183 0.832683 8 H s
213 -0.822112 11 H s 124 -0.739464 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.859524D+00
MO Center= -3.4D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.833173 3 C s 51 -1.376504 2 C s
129 -1.316960 6 C s 76 -1.277176 3 C s
72 1.151703 3 C s 44 -1.082048 2 C px
193 -0.929183 9 H s 203 -0.932537 10 H s
93 0.902878 3 C dyy 95 0.902656 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.923128D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.343328 2 C s 129 -2.351133 6 C s
82 1.245854 3 C py 75 1.214258 3 C pz
97 1.110890 4 H s 107 -1.111392 5 H s
83 -1.068232 3 C pz 98 -1.048787 4 H s
108 1.048026 5 H s 74 -0.897328 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590215D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.441162 2 C s 125 -6.384011 6 C s
43 4.237623 2 C s 121 -4.167981 6 C s
55 -2.276387 2 C dxx 58 -2.283437 2 C dyy
60 -2.287624 2 C dzz 136 2.254474 6 C dyy
138 2.254304 6 C dzz 61 -2.240828 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.597134D+00
MO Center= -3.3D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.182417 6 C s 121 4.086073 6 C s
47 4.057386 2 C s 43 4.003874 2 C s
76 3.641568 3 C s 72 3.345075 3 C s
133 -2.028124 6 C dxx 136 -2.002127 6 C dyy
138 -1.997533 6 C dzz 55 -1.961597 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677726D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.720644 3 C s 72 5.003400 3 C s
47 -4.217732 2 C s 125 -4.180862 6 C s
87 -2.766619 3 C dyy 89 -2.772108 3 C dzz
84 -2.735924 3 C dxx 95 -2.636096 3 C dzz
93 -2.575956 3 C dyy 90 -2.498338 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415830D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.817139 7 Cl s 6 3.769130 1 Cl s
149 3.426332 7 Cl s 5 3.382695 1 Cl s
147 -2.236845 7 Cl s 3 -2.208739 1 Cl s
170 -1.868714 7 Cl dxx 173 -1.868656 7 Cl dyy
175 -1.869123 7 Cl dzz 26 -1.843289 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416858D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.806380 1 Cl s 150 -3.758580 7 Cl s
5 3.476832 1 Cl s 149 -3.433705 7 Cl s
3 -2.236941 1 Cl s 147 2.208837 7 Cl s
26 -1.874785 1 Cl dxx 29 -1.876880 1 Cl dyy
31 -1.880618 1 Cl dzz 170 1.852826 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582033D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.107509 1 Cl py 8 2.090811 1 Cl py
156 2.071009 7 Cl pz 153 2.054725 7 Cl pz
14 -1.502692 1 Cl py 159 -1.478029 7 Cl pz
10 -1.207883 1 Cl px 7 -1.198403 1 Cl px
154 -0.985329 7 Cl px 151 -0.977419 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584886D+01
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.341757 1 Cl py 8 2.323678 1 Cl py
156 -1.869498 7 Cl pz 153 -1.855166 7 Cl pz
14 -1.671615 1 Cl py 154 1.426449 7 Cl px
151 1.415349 7 Cl px 159 1.335203 7 Cl pz
157 -1.017606 7 Cl px 17 0.916147 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597512D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.330730 1 Cl px 7 2.315475 1 Cl px
154 1.703741 7 Cl px 151 1.692414 7 Cl px
13 -1.680910 1 Cl px 155 1.601493 7 Cl py
152 1.591128 7 Cl py 157 -1.227299 7 Cl px
158 -1.156224 7 Cl py 129 1.115101 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600764D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.247087 3 C s 10 2.095181 1 Cl px
7 2.081994 1 Cl px 154 -2.050182 7 Cl px
151 -2.037110 7 Cl px 13 -1.513511 1 Cl px
157 1.479205 7 Cl px 155 -1.274597 7 Cl py
152 -1.266668 7 Cl py 11 1.223044 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695673D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.489744 1 Cl pz 12 2.483003 1 Cl pz
15 -1.946819 1 Cl pz 152 1.956435 7 Cl py
155 1.951037 7 Cl py 158 -1.531248 7 Cl py
18 1.464055 1 Cl pz 153 -1.283160 7 Cl pz
156 -1.279583 7 Cl pz 76 -1.241621 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725149D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537498 1 Cl pz 12 2.524989 1 Cl pz
47 -2.190337 2 C s 125 2.189797 6 C s
15 -2.009641 1 Cl pz 152 -1.817632 7 Cl py
155 -1.808373 7 Cl py 18 1.545284 1 Cl pz
158 1.443392 7 Cl py 153 1.430792 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476816D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.954087 3 C s 47 3.926320 2 C s
125 3.936946 6 C s 72 3.793278 3 C s
43 3.310032 2 C s 121 3.313878 6 C s
68 -2.891703 3 C s 39 -2.437450 2 C s
117 -2.441639 6 C s 80 -2.151145 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495213D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.564268 2 C s 125 -7.570054 6 C s
43 3.524205 2 C s 121 -3.522472 6 C s
39 -3.190509 2 C s 117 3.191095 6 C s
61 -2.457251 2 C dxx 142 2.405717 6 C dyy
66 -2.272434 2 C dzz 144 2.247658 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549899D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.710828 3 C s 47 -5.931239 2 C s
125 -5.914405 6 C s 72 3.564601 3 C s
68 -3.501580 3 C s 95 -2.712274 3 C dzz
80 2.665993 3 C s 93 -2.635773 3 C dyy
90 -2.562533 3 C dxx 87 -2.146480 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.410690 7 Cl s 2 1.387944 1 Cl s
147 -1.258712 7 Cl s 3 -1.238413 1 Cl s
145 -1.108648 7 Cl s 1 -1.090773 1 Cl s
150 0.860448 7 Cl s 6 0.846614 1 Cl s
149 0.767957 7 Cl s 5 0.755405 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.410755 1 Cl s 146 -1.388011 7 Cl s
3 -1.259036 1 Cl s 147 1.238742 7 Cl s
1 -1.108661 1 Cl s 145 1.090786 7 Cl s
6 0.856157 1 Cl s 150 -0.842317 7 Cl s
5 0.779087 1 Cl s 149 -0.766689 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -8.3D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050111D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565140 6 C s 117 0.455330 6 C s
125 0.058212 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050096D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565140 2 C s 39 0.455329 2 C s
47 0.058137 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044524D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565122 3 C s 68 0.455098 3 C s
76 0.064936 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778049D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609987 7 Cl s 147 0.503242 7 Cl s
146 -0.328083 7 Cl s 145 -0.121797 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777926D+00
MO Center= -9.0D-01, -8.4D-03, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609987 1 Cl s 3 0.503242 1 Cl s
2 -0.328083 1 Cl s 1 -0.121797 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513496D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992100 7 Cl py 153 -0.626523 7 Cl pz
151 -0.372658 7 Cl px 155 0.266387 7 Cl py
156 -0.168227 7 Cl pz 154 -0.100062 7 Cl px
158 0.043441 7 Cl py 159 -0.027420 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513373D+00
MO Center= -9.0D-01, -8.2D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195215 1 Cl pz 12 0.320925 1 Cl pz
7 -0.274317 1 Cl px 8 -0.108988 1 Cl py
10 -0.073656 1 Cl px 15 0.052324 1 Cl pz
11 -0.029264 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505527D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.041972 7 Cl pz 152 0.656160 7 Cl py
156 0.279753 7 Cl pz 155 0.176169 7 Cl py
159 0.045363 7 Cl pz 158 0.028566 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505406D+00
MO Center= -9.0D-01, -8.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.998737 1 Cl px 8 -0.701053 1 Cl py
10 0.268144 1 Cl px 11 -0.188224 1 Cl py
9 0.165302 1 Cl pz 12 0.044379 1 Cl pz
13 0.043471 1 Cl px 14 -0.030536 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503939D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173950 7 Cl px 152 0.318018 7 Cl py
154 0.315127 7 Cl px 153 -0.194694 7 Cl pz
155 0.085366 7 Cl py 156 -0.052263 7 Cl pz
157 0.050251 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503817D+00
MO Center= -9.0D-01, -8.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.006735 1 Cl py 7 0.666188 1 Cl px
11 0.270242 1 Cl py 9 0.244697 1 Cl pz
10 0.178825 1 Cl px 12 0.065684 1 Cl pz
14 0.043109 1 Cl py 13 0.028496 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126862D+00
MO Center= -4.7D-02, 7.0D-02, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.364812 1 Cl s 149 0.366582 7 Cl s
43 0.204832 2 C s 121 0.205527 6 C s
4 -0.199732 1 Cl s 148 -0.200692 7 Cl s
72 0.162807 3 C s 6 0.112961 1 Cl s
150 0.113498 7 Cl s 3 -0.108728 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099791D+00
MO Center= 8.5D-02, -1.2D-01, -8.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449898 1 Cl s 149 -0.448845 7 Cl s
4 -0.246361 1 Cl s 148 0.245783 7 Cl s
43 0.171315 2 C s 121 -0.170373 6 C s
6 0.148505 1 Cl s 150 -0.148181 7 Cl s
3 -0.134157 1 Cl s 147 0.133840 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.952709D-01
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.342279 1 Cl s 149 0.341661 7 Cl s
72 -0.326240 3 C s 4 -0.185476 1 Cl s
148 -0.185134 7 Cl s 43 -0.149821 2 C s
121 -0.149955 6 C s 6 0.127630 1 Cl s
150 0.127381 7 Cl s 68 0.118498 3 C s
Vector 17 Occ=1.000000D+00 E=-9.007325D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313494 2 C s 121 -0.313526 6 C s
5 -0.258576 1 Cl s 149 0.258811 7 Cl s
4 0.140295 1 Cl s 148 -0.140409 7 Cl s
6 -0.116432 1 Cl s 150 0.116498 7 Cl s
39 -0.102527 2 C s 117 0.102532 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189176D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260129 3 C s 43 -0.214976 2 C s
121 -0.214891 6 C s 5 0.174407 1 Cl s
149 0.174436 7 Cl s 76 0.137697 3 C s
6 0.097763 1 Cl s 150 0.097829 7 Cl s
122 -0.096123 6 C px 4 -0.094891 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.168885D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184766 2 C px 80 -0.179331 3 C s
193 -0.144651 9 H s 203 -0.144802 10 H s
40 0.126976 2 C px 123 -0.116550 6 C py
48 0.108286 2 C px 16 0.107095 1 Cl px
74 -0.107567 3 C py 124 -0.107449 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.069233D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.168084 3 C pz 18 0.153902 1 Cl pz
51 -0.135188 2 C s 129 0.134685 6 C s
124 -0.131587 6 C pz 45 0.127122 2 C py
160 0.126411 7 Cl px 161 -0.116238 7 Cl py
71 -0.115562 3 C pz 97 0.115954 4 H s
Vector 21 Occ=1.000000D+00 E=-6.664140D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.184775 1 Cl pz 162 0.167716 7 Cl pz
73 0.152963 3 C px 123 0.145496 6 C py
161 -0.139426 7 Cl py 45 -0.133174 2 C py
46 -0.129096 2 C pz 122 -0.128251 6 C px
9 -0.117387 1 Cl pz 150 0.115213 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.478619D-01
MO Center= 6.0D-02, -8.1D-02, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263739 1 Cl pz 161 0.245434 7 Cl py
9 -0.166453 1 Cl pz 152 -0.154279 7 Cl py
124 0.150134 6 C pz 46 -0.145090 2 C pz
160 -0.126100 7 Cl px 15 0.122282 1 Cl pz
6 -0.121459 1 Cl s 150 -0.120926 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.248473D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197800 2 C px 16 0.160896 1 Cl px
48 0.156729 2 C px 122 0.156316 6 C px
73 -0.134009 3 C px 193 -0.132146 9 H s
203 0.131963 10 H s 40 0.131248 2 C px
160 0.128250 7 Cl px 124 0.103370 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039464D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203262 7 Cl pz 17 0.183936 1 Cl py
74 -0.146483 3 C py 18 -0.130995 1 Cl pz
153 -0.125584 7 Cl pz 97 -0.122437 4 H s
107 -0.122524 5 H s 78 -0.115877 3 C py
45 0.115069 2 C py 8 -0.112435 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.796406D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.193447 1 Cl pz 75 0.186102 3 C pz
161 -0.184298 7 Cl py 97 -0.171783 4 H s
107 0.171629 5 H s 51 -0.155684 2 C s
129 0.155587 6 C s 79 0.140288 3 C pz
74 -0.139248 3 C py 71 0.128462 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.385267D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433514 3 C s 160 0.380342 7 Cl px
17 -0.287796 1 Cl py 16 -0.246276 1 Cl px
163 0.229424 7 Cl px 151 -0.227084 7 Cl px
8 0.171919 1 Cl py 20 -0.170980 1 Cl py
157 0.170134 7 Cl px 19 -0.153035 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260189D-01
MO Center= 7.2D-02, -1.0D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357292 7 Cl px 17 0.287906 1 Cl py
16 0.241832 1 Cl px 163 0.219641 7 Cl px
151 -0.213324 7 Cl px 20 0.175759 1 Cl py
8 -0.171271 1 Cl py 157 0.160620 7 Cl px
19 0.150982 1 Cl px 7 -0.144414 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.032318D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334684 7 Cl pz 16 0.277038 1 Cl px
17 -0.273872 1 Cl py 165 0.211271 7 Cl pz
153 -0.201133 7 Cl pz 161 0.191085 7 Cl py
19 0.177910 1 Cl px 7 -0.165885 1 Cl px
20 -0.166648 1 Cl py 8 0.163133 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517604D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318360 7 Cl pz 80 -0.303456 3 C s
16 0.296136 1 Cl px 17 -0.225791 1 Cl py
165 -0.204778 7 Cl pz 161 -0.197960 7 Cl py
19 0.192631 1 Cl px 153 0.188529 7 Cl pz
7 -0.176256 1 Cl px 20 -0.144571 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.725399D-01
MO Center= -1.4D-02, 1.2D-02, 2.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.846331 2 C s 129 1.842991 6 C s
80 -1.356079 3 C s 22 -1.184938 1 Cl s
166 -1.181700 7 Cl s 47 0.802977 2 C s
125 0.800840 6 C s 54 -0.496820 2 C pz
131 -0.468368 6 C py 21 -0.410831 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.648845D-01
MO Center= 1.1D-03, 8.1D-03, 1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.212247 6 C s 51 1.200282 2 C s
166 1.065413 7 Cl s 22 -1.056988 1 Cl s
54 -0.511782 2 C pz 25 -0.403132 1 Cl pz
125 -0.389493 6 C s 47 0.384404 2 C s
131 0.382913 6 C py 21 -0.371724 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436229D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.093355 3 C s 76 0.854591 3 C s
185 -0.760288 8 H s 215 -0.761525 11 H s
53 -0.514918 2 C py 195 -0.510958 9 H s
205 -0.512772 10 H s 22 0.486061 1 Cl s
166 0.488266 7 Cl s 131 0.430333 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178917D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.043350 5 H s 99 1.015982 4 H s
129 -0.834966 6 C s 51 0.791647 2 C s
215 0.776491 11 H s 195 -0.772424 9 H s
205 0.751801 10 H s 185 -0.737352 8 H s
83 0.696642 3 C pz 108 -0.419929 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175676D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.716406 3 C s 51 -1.432911 2 C s
129 -1.405433 6 C s 185 1.201591 8 H s
215 1.176994 11 H s 99 -0.748040 4 H s
109 -0.711717 5 H s 76 0.675427 3 C s
205 -0.617533 10 H s 195 -0.591702 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046207D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.507310 6 C py 195 1.467968 9 H s
205 -1.466966 10 H s 99 1.343115 4 H s
109 -1.345379 5 H s 82 -1.185991 3 C py
54 -1.119467 2 C pz 81 -1.073890 3 C px
52 1.015471 2 C px 22 -0.866452 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.597769D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.929855 3 C s 51 -2.185728 2 C s
129 -2.193035 6 C s 195 1.959275 9 H s
205 1.962506 10 H s 99 -1.420858 4 H s
109 -1.420830 5 H s 215 -0.839463 11 H s
185 -0.831635 8 H s 53 -0.811885 2 C py
Vector 37 Occ=0.000000D+00 E=-8.231516D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.155337 3 C s 51 -10.320121 2 C s
129 -10.325948 6 C s 82 -2.985091 3 C py
130 2.884656 6 C px 52 -2.229542 2 C px
81 2.178471 3 C px 53 -2.135448 2 C py
76 2.080807 3 C s 83 -1.915410 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.500099D-02
MO Center= -8.6D-02, 1.1D-01, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.431106 8 H s 215 -2.430966 11 H s
195 -1.322607 9 H s 205 1.318720 10 H s
99 1.260211 4 H s 109 -1.259772 5 H s
132 -1.062050 6 C pz 54 -1.017600 2 C pz
22 -0.684910 1 Cl s 166 0.677174 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.075013D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.102210 2 C s 129 -5.069609 6 C s
130 2.756606 6 C px 53 2.265086 2 C py
52 1.936667 2 C px 83 1.871215 3 C pz
99 1.623665 4 H s 109 -1.622354 5 H s
22 -1.393597 1 Cl s 166 1.388408 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.037459D-02
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.362280 3 C s 22 -2.598619 1 Cl s
166 -2.609616 7 Cl s 129 1.679976 6 C s
51 1.660134 2 C s 54 -1.619094 2 C pz
82 -1.521395 3 C py 131 -1.381330 6 C py
25 -1.200989 1 Cl pz 81 1.116872 3 C px
Vector 41 Occ=0.000000D+00 E=-4.055796D-02
MO Center= -2.6D-01, 3.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.664044 2 C s 129 -4.668623 6 C s
22 -2.645677 1 Cl s 166 2.614972 7 Cl s
99 -2.418546 4 H s 109 2.419122 5 H s
131 2.039482 6 C py 185 -2.001892 8 H s
215 2.004034 11 H s 81 -1.975384 3 C px
Vector 42 Occ=0.000000D+00 E=-3.279665D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.001468 3 C s 51 -2.163150 2 C s
129 -2.029442 6 C s 166 -1.628904 7 Cl s
22 -1.598472 1 Cl s 25 -1.347175 1 Cl pz
167 1.322615 7 Cl px 195 0.968573 9 H s
205 0.963001 10 H s 131 -0.774091 6 C py
Vector 43 Occ=0.000000D+00 E=-2.760173D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.640050 3 C s 51 -8.723040 2 C s
129 -8.685170 6 C s 130 3.616265 6 C px
82 -2.531860 3 C py 54 -2.315108 2 C pz
52 -2.167920 2 C px 53 -2.036480 2 C py
81 1.839514 3 C px 76 1.742327 3 C s
Vector 44 Occ=0.000000D+00 E=-2.636997D-02
MO Center= 3.5D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.372416 2 C s 129 -10.417589 6 C s
81 4.627657 3 C px 130 3.391329 6 C px
53 3.312620 2 C py 83 2.265930 3 C pz
82 1.907344 3 C py 54 1.668179 2 C pz
25 -1.345223 1 Cl pz 167 -1.205522 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.448911D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.003929 3 C s 51 -3.018593 2 C s
129 -3.010044 6 C s 76 -1.689574 3 C s
166 1.548729 7 Cl s 22 1.538433 1 Cl s
82 -1.544310 3 C py 99 -1.237229 4 H s
131 1.240791 6 C py 109 -1.229193 5 H s
Vector 46 Occ=0.000000D+00 E=-9.880322D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.469474 2 C s 129 -3.229268 6 C s
53 2.270866 2 C py 132 -1.975841 6 C pz
22 -1.805452 1 Cl s 166 1.800419 7 Cl s
131 1.575904 6 C py 54 -1.532460 2 C pz
83 1.470583 3 C pz 130 1.306752 6 C px
Vector 47 Occ=0.000000D+00 E=-9.002001D-03
MO Center= 6.4D-02, -8.1D-02, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.978242 2 C s 129 -2.702866 6 C s
81 1.905106 3 C px 53 1.818365 2 C py
132 -1.736966 6 C pz 169 1.404146 7 Cl pz
82 1.309774 3 C py 24 -1.284688 1 Cl py
52 -1.011628 2 C px 22 -0.972599 1 Cl s
Vector 48 Occ=0.000000D+00 E=-6.734584D-03
MO Center= 7.6D-02, -9.7D-02, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.248145 3 C s 129 -9.491512 6 C s
51 -9.382508 2 C s 82 -1.934212 3 C py
205 1.812235 10 H s 195 1.782935 9 H s
81 1.461640 3 C px 99 -1.235580 4 H s
83 -1.218244 3 C pz 109 -1.214774 5 H s
Vector 49 Occ=0.000000D+00 E= 7.747349D-03
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.904430 2 C s 129 -12.967866 6 C s
83 3.892928 3 C pz 81 3.367757 3 C px
22 -3.038813 1 Cl s 166 3.038570 7 Cl s
195 -2.904192 9 H s 205 2.918310 10 H s
99 2.777705 4 H s 109 -2.784758 5 H s
Vector 50 Occ=0.000000D+00 E= 9.921077D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.228899 2 C s 129 11.121569 6 C s
80 -8.246582 3 C s 82 3.492589 3 C py
81 -2.535565 3 C px 132 -2.502042 6 C pz
185 -2.346491 8 H s 215 -2.341646 11 H s
83 2.272551 3 C pz 195 -2.005704 9 H s
Vector 51 Occ=0.000000D+00 E= 1.345701D-02
MO Center= -6.4D-01, 8.8D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.589160 2 C s 129 -20.656548 6 C s
52 8.619527 2 C px 22 -7.916593 1 Cl s
166 7.915594 7 Cl s 195 7.307264 9 H s
205 -7.300336 10 H s 131 7.206194 6 C py
185 -4.805920 8 H s 215 4.829242 11 H s
Vector 52 Occ=0.000000D+00 E= 1.466439D-02
MO Center= -6.1D-01, 8.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.743544 3 C s 51 -4.638787 2 C s
129 -4.570722 6 C s 185 3.991556 8 H s
215 3.966957 11 H s 99 -3.539864 4 H s
109 -3.548238 5 H s 52 -2.713081 2 C px
132 2.580974 6 C pz 195 -2.259331 9 H s
Vector 53 Occ=0.000000D+00 E= 2.736013D-02
MO Center= -1.1D+00, 1.4D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.677574 6 C s 51 11.540365 2 C s
81 6.728228 3 C px 99 -5.637500 4 H s
109 5.647578 5 H s 82 5.092564 3 C py
205 4.076848 10 H s 195 -3.858531 9 H s
185 3.690885 8 H s 53 3.606033 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773864D-02
MO Center= 3.9D-01, -4.3D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.745582 2 C s 215 -4.578560 11 H s
129 3.989983 6 C s 185 -3.891629 8 H s
80 3.500267 3 C s 76 2.927736 3 C s
130 2.717154 6 C px 52 -2.239824 2 C px
23 1.974130 1 Cl px 168 -1.981699 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.916926D-02
MO Center= 8.5D-03, -1.2D-02, -7.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.176102 3 C pz 185 7.077159 8 H s
215 -7.074433 11 H s 99 5.723661 4 H s
109 -5.704272 5 H s 53 5.533615 2 C py
132 -4.546443 6 C pz 81 4.157658 3 C px
130 3.346225 6 C px 51 3.126341 2 C s
Vector 56 Occ=0.000000D+00 E= 4.035350D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.480672 3 C pz 52 -5.104462 2 C px
132 -4.489506 6 C pz 99 4.142539 4 H s
109 -4.112739 5 H s 129 3.530668 6 C s
51 -3.430098 2 C s 82 -3.422782 3 C py
185 3.386058 8 H s 215 -3.377641 11 H s
Vector 57 Occ=0.000000D+00 E= 4.631998D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.979499 3 C s 51 -14.596354 2 C s
129 -14.510514 6 C s 205 6.180783 10 H s
195 6.140303 9 H s 109 -4.603952 5 H s
99 -4.547928 4 H s 53 -4.364378 2 C py
132 -3.396036 6 C pz 215 -3.385044 11 H s
Vector 58 Occ=0.000000D+00 E= 5.152769D-02
MO Center= 2.9D-02, -4.3D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.364408 1 Cl s 166 -10.337745 7 Cl s
54 8.238575 2 C pz 81 6.069098 3 C px
82 5.805116 3 C py 131 -5.138501 6 C py
130 4.920248 6 C px 132 4.308428 6 C pz
129 -3.705892 6 C s 51 3.580432 2 C s
Vector 59 Occ=0.000000D+00 E= 7.904192D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 53.112348 3 C s 129 -22.882553 6 C s
51 -22.628070 2 C s 130 9.772028 6 C px
82 -8.808407 3 C py 54 -7.647670 2 C pz
81 6.506083 3 C px 22 -5.789652 1 Cl s
53 -5.809127 2 C py 166 -5.763415 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.380824D-02
MO Center= -8.3D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.860744 6 C s 51 17.424492 2 C s
166 -15.137526 7 Cl s 22 -15.057377 1 Cl s
80 -14.107814 3 C s 131 -5.902704 6 C py
25 -4.646453 1 Cl pz 52 4.631348 2 C px
54 -3.693489 2 C pz 169 2.989259 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208875D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.751421 2 C s 129 -30.465971 6 C s
81 12.820031 3 C px 130 9.789393 6 C px
53 8.186174 2 C py 82 7.044586 3 C py
22 -6.220598 1 Cl s 166 6.148969 7 Cl s
52 5.240351 2 C px 83 3.700680 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.040045D-01
MO Center= 3.3D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.475027 6 C s 51 14.960686 2 C s
52 10.300592 2 C px 131 7.751405 6 C py
195 5.801226 9 H s 205 -5.765760 10 H s
130 5.162363 6 C px 215 4.972640 11 H s
185 -4.881769 8 H s 83 4.812154 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099153D-01
MO Center= -4.6D-02, 6.8D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.727127 2 C s 129 32.573870 6 C s
80 -28.594705 3 C s 22 -11.212031 1 Cl s
166 -11.243063 7 Cl s 76 -7.343437 3 C s
185 -4.245095 8 H s 215 -4.195763 11 H s
184 -3.780377 8 H s 214 -3.750172 11 H s
Vector 64 Occ=0.000000D+00 E= 1.488586D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.530266 2 C s 129 -56.335741 6 C s
22 -20.293941 1 Cl s 166 20.331369 7 Cl s
81 9.979261 3 C px 52 8.354000 2 C px
131 8.333991 6 C py 130 6.493969 6 C px
53 5.805127 2 C py 25 -5.008907 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.663662D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.225280 3 C s 22 -10.685207 1 Cl s
166 -10.564635 7 Cl s 129 -10.424331 6 C s
51 -10.079193 2 C s 82 -5.968967 3 C py
54 -5.424524 2 C pz 98 -5.156402 4 H s
108 -5.132455 5 H s 81 4.425484 3 C px
Vector 66 Occ=0.000000D+00 E= 1.963102D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.637642 3 C s 51 4.930853 2 C s
129 4.812181 6 C s 80 -3.544493 3 C s
72 -3.098939 3 C s 82 2.491349 3 C py
98 -1.910508 4 H s 108 -1.905876 5 H s
81 -1.801325 3 C px 47 -1.718403 2 C s
Vector 67 Occ=0.000000D+00 E= 2.080211D-01
MO Center= 1.6D-02, -1.8D-02, -1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.293317 3 C s 166 -2.927815 7 Cl s
22 -2.859824 1 Cl s 54 -1.815113 2 C pz
82 -1.761913 3 C py 125 -1.448138 6 C s
47 -1.414830 2 C s 81 1.262393 3 C px
130 1.203584 6 C px 83 -1.149068 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270130D-01
MO Center= -2.6D-02, 4.4D-02, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.651758 2 C s 125 -5.608363 6 C s
150 2.575940 7 Cl s 6 -2.551124 1 Cl s
52 -2.225905 2 C px 43 -1.869429 2 C s
121 1.856520 6 C s 81 1.699539 3 C px
131 -1.546228 6 C py 21 -1.464596 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362555D-01
MO Center= -7.3D-02, 1.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.454945 2 C s 129 17.810098 6 C s
22 -10.298050 1 Cl s 166 -10.300523 7 Cl s
214 -4.149472 11 H s 184 -4.109311 8 H s
25 -3.519118 1 Cl pz 131 -3.448982 6 C py
98 -2.987445 4 H s 185 -2.836037 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377907D-01
MO Center= -1.2D-01, 1.8D-01, 1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.276794 2 C s 129 -8.104833 6 C s
82 5.113319 3 C py 83 -4.378711 3 C pz
109 3.837826 5 H s 81 3.480564 3 C px
99 -3.478901 4 H s 108 2.961005 5 H s
54 2.821263 2 C pz 130 2.720021 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379426D-01
MO Center= -8.7D-02, 1.1D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.570695 3 C s 129 -9.283772 6 C s
51 -7.649720 2 C s 47 -4.794976 2 C s
76 4.733842 3 C s 125 -4.718858 6 C s
52 4.230869 2 C px 205 3.712602 10 H s
131 -3.651418 6 C py 195 3.450337 9 H s
Vector 72 Occ=0.000000D+00 E= 2.400044D-01
MO Center= 4.2D-02, -8.7D-02, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.562659 2 C px 131 5.308588 6 C py
195 4.371780 9 H s 205 -4.281974 10 H s
51 3.509135 2 C s 129 -3.430401 6 C s
83 3.347110 3 C pz 130 2.936254 6 C px
82 -2.489764 3 C py 109 -2.261076 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620382D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.360897 2 C s 129 -7.389483 6 C s
132 5.545297 6 C pz 52 5.342288 2 C px
83 -5.152427 3 C pz 185 -5.035329 8 H s
215 5.049244 11 H s 125 -3.487235 6 C s
47 3.442164 2 C s 53 -3.391787 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710901D-01
MO Center= 2.7D-02, -3.4D-02, -1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.894625 3 C s 51 -12.972933 2 C s
129 -13.005594 6 C s 76 -7.995787 3 C s
47 6.439744 2 C s 125 6.433223 6 C s
130 3.358097 6 C px 82 -2.379547 3 C py
53 -2.248761 2 C py 52 -2.189284 2 C px
Vector 75 Occ=0.000000D+00 E= 2.818590D-01
MO Center= 4.2D-02, -5.6D-02, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.339818 2 C s 129 -11.383028 6 C s
83 -5.654085 3 C pz 99 -4.801695 4 H s
109 4.797553 5 H s 52 4.707141 2 C px
82 4.470702 3 C py 22 -4.040394 1 Cl s
166 4.034769 7 Cl s 185 -3.766600 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882354D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.815141 3 C s 129 -4.681022 6 C s
51 -4.523545 2 C s 76 -3.259969 3 C s
82 -2.416112 3 C py 81 1.788556 3 C px
6 -1.739706 1 Cl s 150 -1.726093 7 Cl s
83 -1.594462 3 C pz 22 -1.544866 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024571D-01
MO Center= 2.4D-03, -1.3D-03, 3.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.875986 2 C s 129 -19.886138 6 C s
81 5.009891 3 C px 166 4.455902 7 Cl s
22 -4.418931 1 Cl s 52 4.088970 2 C px
130 3.825442 6 C px 82 3.050539 3 C py
184 -2.285626 8 H s 214 2.295939 11 H s
Vector 78 Occ=0.000000D+00 E= 3.141268D-01
MO Center= 3.1D-02, -3.6D-02, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.848811 3 C s 51 -8.772165 2 C s
129 -8.796234 6 C s 47 -4.815498 2 C s
125 -4.834978 6 C s 76 -3.044005 3 C s
130 2.270334 6 C px 53 -1.813860 2 C py
82 -1.787179 3 C py 164 1.685180 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.190073D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.308568 2 C s 129 -4.215928 6 C s
52 2.976712 2 C px 205 -2.234558 10 H s
195 2.203995 9 H s 131 1.996679 6 C py
215 1.956218 11 H s 185 -1.942241 8 H s
130 1.773147 6 C px 132 1.440251 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.328704D-01
MO Center= 1.7D-02, -2.7D-02, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.910965 1 Cl s 166 8.893781 7 Cl s
80 -6.074714 3 C s 131 4.523734 6 C py
51 -4.392844 2 C s 129 -4.329241 6 C s
52 -4.156031 2 C px 195 -2.824311 9 H s
205 -2.830943 10 H s 184 2.506714 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356883D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.414281 2 C s 129 -3.345823 6 C s
52 -2.025750 2 C px 166 2.026124 7 Cl s
195 -1.957390 9 H s 22 -1.944385 1 Cl s
205 1.910021 10 H s 82 1.840670 3 C py
131 -1.771603 6 C py 109 1.510350 5 H s
Vector 82 Occ=0.000000D+00 E= 3.426215D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.095968 3 C s 51 -13.254840 2 C s
129 -13.230967 6 C s 166 4.355974 7 Cl s
22 4.209370 1 Cl s 130 2.695544 6 C px
53 -2.035398 2 C py 52 -1.812962 2 C px
109 -1.658428 5 H s 167 -1.637908 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.464923D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.884297 6 C s 47 6.848042 2 C s
22 -5.187392 1 Cl s 166 5.062397 7 Cl s
82 -4.415766 3 C py 81 -4.037456 3 C px
131 3.427723 6 C py 54 -3.018568 2 C pz
99 2.987540 4 H s 109 -2.937559 5 H s
Vector 84 Occ=0.000000D+00 E= 3.898927D-01
MO Center= -4.3D-01, 5.7D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.258508 3 C s 129 -6.620042 6 C s
51 -6.541441 2 C s 76 3.859338 3 C s
22 -3.589585 1 Cl s 166 -3.578261 7 Cl s
47 2.796594 2 C s 205 2.783004 10 H s
195 2.756700 9 H s 125 2.717467 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930537D-01
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.255784 6 C s 47 7.187342 2 C s
51 4.264799 2 C s 129 -4.166737 6 C s
204 3.730804 10 H s 194 -3.700070 9 H s
132 -2.595033 6 C pz 6 -2.320836 1 Cl s
150 2.315965 7 Cl s 52 -2.160140 2 C px
Vector 86 Occ=0.000000D+00 E= 3.973723D-01
MO Center= -7.4D-03, 1.7D-02, 8.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.973199 3 C s 129 -9.732069 6 C s
51 -9.673149 2 C s 47 -6.632864 2 C s
125 -6.658460 6 C s 76 4.818665 3 C s
130 3.486810 6 C px 53 -3.029045 2 C py
215 -2.932882 11 H s 185 -2.913586 8 H s
Vector 87 Occ=0.000000D+00 E= 4.036654D-01
MO Center= -8.7D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.111405 1 Cl s 166 -5.104523 7 Cl s
131 -3.968977 6 C py 47 -3.697594 2 C s
125 3.645851 6 C s 6 -3.367775 1 Cl s
150 3.355429 7 Cl s 52 -2.897816 2 C px
54 2.737451 2 C pz 194 -2.647926 9 H s
Vector 88 Occ=0.000000D+00 E= 4.093235D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.774755 3 C s 47 -3.252241 2 C s
125 -3.249283 6 C s 76 -2.841044 3 C s
78 -2.626869 3 C py 99 -2.627808 4 H s
109 -2.620044 5 H s 77 1.920186 3 C px
214 1.794284 11 H s 184 1.781547 8 H s
Vector 89 Occ=0.000000D+00 E= 4.292315D-01
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.091122 2 C s 129 -6.080582 6 C s
131 4.956710 6 C py 52 4.905625 2 C px
82 -4.261014 3 C py 98 4.019447 4 H s
108 -4.035801 5 H s 83 3.295556 3 C pz
79 3.022301 3 C pz 81 -2.947158 3 C px
Vector 90 Occ=0.000000D+00 E= 4.340427D-01
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.454653 3 C s 22 8.061064 1 Cl s
166 8.079991 7 Cl s 47 7.484027 2 C s
125 7.447736 6 C s 6 -5.292452 1 Cl s
150 -5.265992 7 Cl s 82 3.138740 3 C py
54 3.021538 2 C pz 194 -2.953684 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402232D-01
MO Center= 4.6D-02, -6.1D-02, -3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.445993 2 C s 129 15.509579 6 C s
80 -14.101956 3 C s 47 4.477697 2 C s
125 4.447071 6 C s 150 -4.405037 7 Cl s
6 -4.369909 1 Cl s 76 -3.905818 3 C s
184 -3.202280 8 H s 214 -3.211306 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693898D-01
MO Center= -2.7D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.005596 6 C s 47 6.954470 2 C s
77 5.152048 3 C px 6 5.080262 1 Cl s
150 -5.081600 7 Cl s 22 -4.645838 1 Cl s
166 4.644711 7 Cl s 83 -4.405510 3 C pz
130 -4.423296 6 C px 126 3.596684 6 C px
Vector 93 Occ=0.000000D+00 E= 4.810376D-01
MO Center= -6.4D-01, 8.6D-01, 5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 42.022809 3 C s 76 19.400022 3 C s
51 -17.267355 2 C s 129 -16.480106 6 C s
47 -8.347832 2 C s 125 -8.046623 6 C s
108 -6.726842 5 H s 98 -6.669037 4 H s
82 -4.181276 3 C py 72 -4.088335 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865653D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.901113 6 C s 51 35.537421 2 C s
22 -10.038662 1 Cl s 166 9.922174 7 Cl s
125 -9.655587 6 C s 47 9.460971 2 C s
52 8.229750 2 C px 184 -6.686196 8 H s
214 6.670853 11 H s 130 5.695755 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164016D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.433777 7 Cl s 22 11.342419 1 Cl s
80 -10.959726 3 C s 129 -10.761377 6 C s
51 -10.503222 2 C s 54 3.948436 2 C pz
131 3.734567 6 C py 214 3.469791 11 H s
184 3.444232 8 H s 6 -3.065320 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276486D-01
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.773500 2 C s 129 -19.588453 6 C s
47 -10.408864 2 C s 125 10.425832 6 C s
22 -5.471736 1 Cl s 166 5.428690 7 Cl s
81 4.942154 3 C px 77 -4.224674 3 C px
130 3.746705 6 C px 52 3.194636 2 C px
Vector 97 Occ=0.000000D+00 E= 5.512027D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.994748 3 C s 51 3.107638 2 C s
129 3.070150 6 C s 126 2.802361 6 C px
125 -2.623708 6 C s 47 -2.609171 2 C s
150 -2.157561 7 Cl s 6 -2.121449 1 Cl s
50 -1.955457 2 C pz 72 -1.926693 3 C s
Vector 98 Occ=0.000000D+00 E= 5.593952D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.258606 6 C s 51 17.997759 2 C s
22 -8.040374 1 Cl s 166 8.027718 7 Cl s
81 3.322989 3 C px 79 -2.727347 3 C pz
6 2.554452 1 Cl s 150 -2.549766 7 Cl s
83 2.504939 3 C pz 53 2.404084 2 C py
Vector 99 Occ=0.000000D+00 E= 5.748007D-01
MO Center= -8.9D-02, 1.4D-01, 9.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.765688 3 C s 51 -17.976463 2 C s
129 -17.807340 6 C s 76 -10.566405 3 C s
125 3.483975 6 C s 47 3.431076 2 C s
82 -3.408748 3 C py 130 3.273305 6 C px
81 2.469792 3 C px 72 2.414084 3 C s
Vector 100 Occ=0.000000D+00 E= 5.985034D-01
MO Center= -3.3D-02, 3.9D-02, 2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.153378 2 C s 129 -4.002011 6 C s
47 -3.401393 2 C s 125 3.370886 6 C s
79 -2.046605 3 C pz 52 1.847143 2 C px
131 1.460182 6 C py 43 1.282244 2 C s
121 -1.280299 6 C s 48 -1.263148 2 C px
Vector 101 Occ=0.000000D+00 E= 6.290258D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.373059 2 C s 129 -5.331027 6 C s
47 -2.608262 2 C s 125 2.538029 6 C s
48 -2.035625 2 C px 43 1.449213 2 C s
121 -1.433733 6 C s 150 1.398542 7 Cl s
6 -1.369842 1 Cl s 52 1.372379 2 C px
Vector 102 Occ=0.000000D+00 E= 6.428061D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.178496 3 C s 47 -9.348370 2 C s
125 -9.372692 6 C s 51 7.752981 2 C s
129 7.768471 6 C s 80 -6.655538 3 C s
6 3.872652 1 Cl s 150 3.868875 7 Cl s
72 -3.527232 3 C s 22 -3.397373 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.857383D-01
MO Center= 4.6D-02, -6.5D-02, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.502380 2 C s 129 -11.495232 6 C s
47 -10.206361 2 C s 125 10.193519 6 C s
6 6.598472 1 Cl s 150 -6.573663 7 Cl s
22 -4.240384 1 Cl s 166 4.241073 7 Cl s
43 2.599811 2 C s 121 -2.595083 6 C s
Vector 104 Occ=0.000000D+00 E= 7.058665D-01
MO Center= 3.2D-02, -4.0D-02, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.622204 3 C s 6 -6.648426 1 Cl s
150 -6.677907 7 Cl s 72 -4.881140 3 C s
129 -4.600112 6 C s 51 -4.568206 2 C s
47 -4.271539 2 C s 125 -4.234418 6 C s
22 3.550716 1 Cl s 166 3.567999 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876290D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.622889 6 C s 47 5.581500 2 C s
6 -4.716502 1 Cl s 150 4.712444 7 Cl s
83 -3.102655 3 C pz 82 2.211167 3 C py
126 2.215806 6 C px 48 2.135667 2 C px
49 2.093459 2 C py 127 1.991496 6 C py
Vector 106 Occ=0.000000D+00 E= 8.110775D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.408109 3 C s 47 -6.133750 2 C s
125 -6.040524 6 C s 78 -2.536951 3 C py
126 2.207469 6 C px 77 1.853921 3 C px
79 -1.638113 3 C pz 52 1.620718 2 C px
6 1.585206 1 Cl s 150 1.509434 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390785D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.986281 6 C s 51 5.953392 2 C s
125 -5.809520 6 C s 47 5.758241 2 C s
6 -3.514534 1 Cl s 150 3.504599 7 Cl s
52 2.729084 2 C px 184 -1.888893 8 H s
214 1.891905 11 H s 131 1.733198 6 C py
Vector 108 Occ=0.000000D+00 E= 8.458932D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.211523 3 C s 125 -5.403663 6 C s
47 -5.352616 2 C s 150 2.730021 7 Cl s
6 2.688113 1 Cl s 72 -2.386368 3 C s
51 2.340379 2 C s 78 -2.264598 3 C py
129 2.250347 6 C s 48 -2.185270 2 C px
Vector 109 Occ=0.000000D+00 E= 8.708628D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.765608 2 C px 127 3.594904 6 C py
47 3.171104 2 C s 125 -3.184681 6 C s
51 2.797917 2 C s 129 -2.804954 6 C s
77 -2.283884 3 C px 193 2.244552 9 H s
203 -2.247398 10 H s 78 -2.197068 3 C py
Vector 110 Occ=0.000000D+00 E= 8.914985D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.641132 3 C s 125 -3.592333 6 C s
47 -3.571852 2 C s 76 3.199181 3 C s
51 -2.751562 2 C s 129 -2.710398 6 C s
49 1.913620 2 C py 128 1.920918 6 C pz
72 -1.566855 3 C s 22 -1.411989 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.530612D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.857888 1 Cl s 47 -3.848054 2 C s
125 -3.864404 6 C s 150 3.866853 7 Cl s
128 -2.460418 6 C pz 50 2.091222 2 C pz
121 1.424698 6 C s 43 1.417240 2 C s
61 1.369964 2 C dxx 78 1.355639 3 C py
Vector 112 Occ=0.000000D+00 E= 9.687622D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.733467 6 C py 47 3.487312 2 C s
125 -3.450947 6 C s 48 3.021281 2 C px
51 2.735871 2 C s 129 -2.742947 6 C s
6 -2.710909 1 Cl s 150 2.693118 7 Cl s
78 -2.221335 3 C py 50 -2.191255 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.901401D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.766541 6 C s 51 2.747113 2 C s
77 2.467577 3 C px 128 2.106169 6 C pz
22 -1.964351 1 Cl s 166 1.965244 7 Cl s
78 1.845496 3 C py 50 1.640353 2 C pz
183 -1.600318 8 H s 213 1.596380 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000519D+00
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.980481 6 C s 51 7.924122 2 C s
79 -5.924988 3 C pz 128 4.172758 6 C pz
78 3.565733 3 C py 49 -2.723030 2 C py
50 2.616151 2 C pz 81 2.604692 3 C px
125 -2.579943 6 C s 47 2.556427 2 C s
Vector 115 Occ=0.000000D+00 E= 1.006818D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.430333 3 C s 125 4.610794 6 C s
47 4.570859 2 C s 6 -3.508948 1 Cl s
150 -3.520214 7 Cl s 76 -1.978380 3 C s
61 -1.805760 2 C dxx 121 -1.814589 6 C s
43 -1.795489 2 C s 127 -1.550557 6 C py
Vector 116 Occ=0.000000D+00 E= 1.018427D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.035596 2 C s 129 6.020058 6 C s
76 -5.984051 3 C s 80 -5.588314 3 C s
47 5.113192 2 C s 125 5.094261 6 C s
78 2.474700 3 C py 48 2.173839 2 C px
22 -2.155566 1 Cl s 166 -2.153482 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078111D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.269590 6 C s 47 6.195878 2 C s
80 -4.031746 3 C s 76 -3.826636 3 C s
126 -2.963981 6 C px 50 2.904741 2 C pz
22 2.229638 1 Cl s 166 2.207990 7 Cl s
72 -1.906841 3 C s 61 -1.757316 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083804D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.646203 2 C s 125 -6.603554 6 C s
77 2.618511 3 C px 51 2.395463 2 C s
129 -2.388436 6 C s 126 2.339483 6 C px
65 2.234535 2 C dyz 131 2.106642 6 C py
48 2.009989 2 C px 52 1.984501 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102196D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.520056 2 C s 125 -7.500845 6 C s
43 -3.044753 2 C s 121 3.040922 6 C s
131 2.574807 6 C py 48 2.536317 2 C px
64 -2.532291 2 C dyy 52 2.379074 2 C px
126 2.158926 6 C px 194 2.102715 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116868D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.714367 3 C s 126 3.415935 6 C px
95 2.944751 3 C dzz 22 -2.600452 1 Cl s
166 -2.607713 7 Cl s 49 -2.581216 2 C py
93 2.251394 3 C dyy 90 2.158697 3 C dxx
50 -1.965984 2 C pz 97 -1.748807 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121954D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.829471 3 C s 78 -3.212783 3 C py
76 2.778718 3 C s 77 2.341387 3 C px
63 -2.287710 2 C dxz 79 -2.073362 3 C pz
139 -1.956798 6 C dxx 43 -1.918459 2 C s
121 -1.909437 6 C s 150 -1.893576 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143546D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.849341 2 C s 129 -7.815182 6 C s
6 -3.480646 1 Cl s 150 3.470296 7 Cl s
126 -3.358793 6 C px 50 -2.904691 2 C pz
49 -1.988114 2 C py 130 1.944293 6 C px
83 1.866948 3 C pz 79 -1.750600 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.199966D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.728139 2 C s 129 -5.627044 6 C s
79 -2.417389 3 C pz 125 -1.943152 6 C s
47 1.726328 2 C s 77 -1.613212 3 C px
81 1.525933 3 C px 48 1.425933 2 C px
203 -1.347217 10 H s 126 1.314081 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206509D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.714917 3 C s 47 5.345198 2 C s
125 5.273965 6 C s 129 -3.899482 6 C s
51 -3.741471 2 C s 61 -3.564131 2 C dxx
43 -3.372676 2 C s 121 -3.315907 6 C s
139 -3.209426 6 C dxx 94 2.886622 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214338D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.172395 6 C s 51 5.119452 2 C s
77 3.523641 3 C px 48 2.356316 2 C px
6 -2.241650 1 Cl s 150 2.237241 7 Cl s
126 2.198022 6 C px 63 2.174113 2 C dxz
47 1.906796 2 C s 125 -1.836325 6 C s
Vector 126 Occ=0.000000D+00 E= 1.277472D+00
MO Center= -6.2D-01, 9.6D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.235326 6 C s 98 3.070088 4 H s
47 -2.739374 2 C s 108 -2.623983 5 H s
82 -2.371928 3 C py 81 -2.213517 3 C px
79 1.982747 3 C pz 121 -1.953551 6 C s
139 -1.752001 6 C dxx 62 1.706236 2 C dxy
Vector 127 Occ=0.000000D+00 E= 1.278023D+00
MO Center= -5.5D-01, 6.3D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.885878 3 C s 76 3.207968 3 C s
47 -2.812913 2 C s 108 -2.656040 5 H s
126 2.285008 6 C px 125 -2.225476 6 C s
98 -2.106750 4 H s 22 -2.040874 1 Cl s
140 1.938890 6 C dxy 166 -1.935437 7 Cl s
Vector 128 Occ=0.000000D+00 E= 1.282953D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.228734 6 C s 51 5.165264 2 C s
214 -3.041830 11 H s 184 -3.024265 8 H s
213 -2.442320 11 H s 183 -2.429853 8 H s
166 -2.187540 7 Cl s 22 -2.151169 1 Cl s
128 -1.918893 6 C pz 190 -1.869783 8 H py
Vector 129 Occ=0.000000D+00 E= 1.319593D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.016580 6 C s 51 14.068724 2 C s
47 -9.664221 2 C s 125 9.689781 6 C s
52 4.089046 2 C px 166 3.664910 7 Cl s
130 3.642440 6 C px 121 -3.538854 6 C s
22 -3.520011 1 Cl s 144 -3.525508 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.320567D+00
MO Center= -5.1D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.916783 3 C s 51 -14.223664 2 C s
129 -13.219871 6 C s 72 3.296282 3 C s
43 -2.618433 2 C s 121 -2.379223 6 C s
76 -2.349851 3 C s 93 2.226793 3 C dyy
22 2.107785 1 Cl s 82 -2.048292 3 C py
Vector 131 Occ=0.000000D+00 E= 1.349904D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.426498 2 C s 129 -8.434304 6 C s
47 6.466203 2 C s 125 -6.485214 6 C s
22 -3.138246 1 Cl s 166 3.149691 7 Cl s
97 2.967813 4 H s 107 -2.957877 5 H s
79 2.168365 3 C pz 194 -2.061570 9 H s
Vector 132 Occ=0.000000D+00 E= 1.377822D+00
MO Center= -5.5D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 25.071573 3 C s 47 -12.492645 2 C s
125 -12.485095 6 C s 80 8.608002 3 C s
72 -8.087123 3 C s 95 -6.240992 3 C dzz
93 -6.170436 3 C dyy 90 -5.790426 3 C dxx
51 -3.771292 2 C s 43 3.730267 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411368D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.537145 3 C s 47 3.508349 2 C s
125 3.375181 6 C s 64 -2.706555 2 C dyy
141 2.266889 6 C dxz 92 2.237296 3 C dxz
93 -2.153159 3 C dyy 94 -2.113535 3 C dyz
6 -1.993088 1 Cl s 150 -1.974182 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414399D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.576771 2 C s 129 -14.633432 6 C s
22 -3.977385 1 Cl s 166 3.981829 7 Cl s
107 3.324436 5 H s 97 -3.303682 4 H s
125 -3.278269 6 C s 47 3.191815 2 C s
214 2.984663 11 H s 184 -2.951686 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459844D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.561177 3 C s 76 7.945482 3 C s
51 6.560778 2 C s 129 6.486730 6 C s
95 -3.065108 3 C dzz 72 -3.017293 3 C s
64 2.814580 2 C dyy 43 2.731037 2 C s
141 -2.730148 6 C dxz 121 2.693496 6 C s
Vector 136 Occ=0.000000D+00 E= 1.476287D+00
MO Center= -9.4D-02, 1.3D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.679889 2 C s 125 -8.612096 6 C s
61 -4.251402 2 C dxx 43 -3.411492 2 C s
121 3.417594 6 C s 193 3.394941 9 H s
203 -3.400605 10 H s 142 3.091158 6 C dyy
6 2.996651 1 Cl s 150 -3.007251 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502405D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.495826 3 C s 80 -8.785911 3 C s
72 -6.426032 3 C s 125 -5.903986 6 C s
47 -5.814768 2 C s 93 -4.058961 3 C dyy
95 -3.854720 3 C dzz 78 -3.748275 3 C py
97 3.585873 4 H s 107 3.597676 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629670D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.212215 1 Cl s 150 12.222389 7 Cl s
22 -7.783645 1 Cl s 166 -7.791008 7 Cl s
80 4.598522 3 C s 51 4.174532 2 C s
129 4.183529 6 C s 37 -3.834022 1 Cl dzz
179 -3.792133 7 Cl dyy 181 -3.769225 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657539D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.796938 1 Cl s 150 -11.788639 7 Cl s
47 -5.478185 2 C s 125 5.489776 6 C s
22 -5.129971 1 Cl s 166 5.127324 7 Cl s
51 4.426987 2 C s 129 -4.407261 6 C s
37 -3.581073 1 Cl dzz 179 3.548776 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126458D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.525858 1 Cl py 14 -1.351337 1 Cl py
125 -1.294514 6 C s 47 1.281539 2 C s
215 -1.172838 11 H s 185 1.165063 8 H s
160 1.136698 7 Cl px 162 -1.041602 7 Cl pz
157 -0.994210 7 Cl px 20 -0.981137 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134539D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.452743 1 Cl py 76 -1.456909 3 C s
14 -1.278486 1 Cl py 162 1.230090 7 Cl pz
159 -1.070666 7 Cl pz 20 -0.863396 1 Cl py
91 -0.827834 3 C dxy 160 -0.811119 7 Cl px
165 -0.759172 7 Cl pz 72 0.725511 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161429D+00
MO Center= 2.0D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.345687 3 C s 166 -2.626033 7 Cl s
22 -2.610730 1 Cl s 76 -1.443506 3 C s
54 -1.301203 2 C pz 82 -1.088175 3 C py
160 -1.086012 7 Cl px 16 1.069174 1 Cl px
157 0.939879 7 Cl px 13 -0.934422 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.166911D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.740426 6 C s 51 2.720440 2 C s
16 -1.525618 1 Cl px 13 1.319966 1 Cl px
161 -1.189523 7 Cl py 185 -1.164522 8 H s
215 1.166312 11 H s 22 -1.124417 1 Cl s
166 1.125930 7 Cl s 158 1.028175 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193355D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.312368 3 C s 51 -2.122373 2 C s
129 -2.126284 6 C s 125 -1.143881 6 C s
47 -1.120541 2 C s 16 0.953734 1 Cl px
166 -0.953753 7 Cl s 22 -0.946412 1 Cl s
172 0.819254 7 Cl dxz 195 0.810274 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213978D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.155146 2 C s 129 -2.120783 6 C s
83 -1.330079 3 C pz 82 1.215415 3 C py
125 1.140948 6 C s 47 -1.115939 2 C s
99 -0.912819 4 H s 109 0.915735 5 H s
108 0.878547 5 H s 98 -0.873693 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241680D+00
MO Center= 2.0D-01, -2.7D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.550458 3 C s 80 3.095487 3 C s
47 -2.504907 2 C s 125 -2.283159 6 C s
72 -1.420786 3 C s 18 -1.370691 1 Cl pz
161 -1.209070 7 Cl py 93 -1.025332 3 C dyy
15 0.999652 1 Cl pz 90 -0.978333 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242034D+00
MO Center= 2.1D-01, -2.9D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.805105 6 C s 47 2.584745 2 C s
150 1.129792 7 Cl s 6 -1.110184 1 Cl s
121 1.012409 6 C s 43 -0.960966 2 C s
27 -0.888169 1 Cl dxy 171 0.891945 7 Cl dxy
172 0.813769 7 Cl dxz 61 -0.793386 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258647D+00
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.601877 3 C s 76 7.228589 3 C s
51 -3.955939 2 C s 129 -3.962924 6 C s
47 -3.660835 2 C s 125 -3.624183 6 C s
72 -1.953300 3 C s 126 1.275524 6 C px
27 1.247718 1 Cl dxy 93 -1.071924 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292709D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.023266 2 C s 129 -3.014979 6 C s
22 -1.737954 1 Cl s 166 1.733177 7 Cl s
18 1.360774 1 Cl pz 131 1.312999 6 C py
52 1.073303 2 C px 15 -0.995700 1 Cl pz
174 0.870898 7 Cl dyz 161 -0.828086 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323772D+00
MO Center= 1.0D-01, -1.4D-01, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.504371 2 C s 129 -2.515773 6 C s
83 -1.173032 3 C pz 82 1.156173 3 C py
125 1.144070 6 C s 47 -1.135231 2 C s
99 -0.952077 4 H s 109 0.953878 5 H s
30 0.921713 1 Cl dyz 183 0.852325 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365581D+00
MO Center= 1.7D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.190960 6 C s 51 3.118262 2 C s
52 2.004271 2 C px 132 1.409754 6 C pz
131 1.272445 6 C py 185 -1.089715 8 H s
215 1.094841 11 H s 214 1.050858 11 H s
184 -1.040302 8 H s 28 1.006866 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371733D+00
MO Center= 1.2D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.542503 3 C s 80 3.506104 3 C s
51 -3.006325 2 C s 129 -2.953287 6 C s
72 -2.270496 3 C s 47 -1.976262 2 C s
125 -1.966353 6 C s 78 -1.638551 3 C py
95 -1.422876 3 C dzz 93 -1.304411 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414079D+00
MO Center= 5.4D-02, -7.0D-02, -4.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.735077 3 C s 51 -3.401878 2 C s
129 -3.388112 6 C s 76 -2.049323 3 C s
125 1.650974 6 C s 47 1.629455 2 C s
6 -1.228375 1 Cl s 150 -1.229079 7 Cl s
34 -1.055165 1 Cl dxz 28 1.038848 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533156D+00
MO Center= 2.6D-02, -5.6D-02, -5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.248288 1 Cl s 150 -4.178393 7 Cl s
51 -3.054822 2 C s 129 2.999857 6 C s
47 -2.867612 2 C s 125 2.839691 6 C s
50 1.840962 2 C pz 185 1.428466 8 H s
215 -1.423830 11 H s 127 -1.411420 6 C py
Vector 155 Occ=0.000000D+00 E= 2.547445D+00
MO Center= 1.3D-01, -1.5D-01, -7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.648114 7 Cl s 6 4.575528 1 Cl s
76 -3.714349 3 C s 129 -2.745577 6 C s
51 -2.693187 2 C s 50 1.777643 2 C pz
22 1.379839 1 Cl s 166 1.386206 7 Cl s
127 1.371802 6 C py 32 -1.242127 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594682D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.479742 2 C s 125 -4.473419 6 C s
6 -2.830161 1 Cl s 150 2.821551 7 Cl s
213 2.367971 11 H s 183 -2.351479 8 H s
78 1.464424 3 C py 79 -1.370450 3 C pz
193 -1.245446 9 H s 107 1.186634 5 H s
Vector 157 Occ=0.000000D+00 E= 2.609945D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.796204 3 C s 203 3.112501 10 H s
193 3.086627 9 H s 80 -2.121154 3 C s
48 1.380424 2 C px 125 -1.213504 6 C s
72 -1.153496 3 C s 199 1.122435 9 H px
47 -1.116065 2 C s 52 -1.056141 2 C px
Vector 158 Occ=0.000000D+00 E= 2.663635D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.361152 3 C s 51 -5.608403 2 C s
129 -5.604385 6 C s 76 -4.752381 3 C s
97 3.115504 4 H s 107 3.120472 5 H s
47 2.920657 2 C s 125 2.927900 6 C s
183 -2.492383 8 H s 213 -2.495012 11 H s
Vector 159 Occ=0.000000D+00 E= 2.716522D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.659246 2 C s 129 -6.652780 6 C s
193 2.718772 9 H s 203 -2.705500 10 H s
125 -2.665953 6 C s 47 2.629993 2 C s
48 2.319584 2 C px 97 -2.281948 4 H s
107 2.288353 5 H s 22 -2.023873 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.775006D+00
MO Center= -3.7D-01, 6.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.914648 6 C s 47 -2.362719 2 C s
183 2.148351 8 H s 51 2.085232 2 C s
213 1.813031 11 H s 125 -1.703009 6 C s
97 1.441602 4 H s 78 -1.292499 3 C py
203 1.257912 10 H s 193 1.227599 9 H s
Vector 161 Occ=0.000000D+00 E= 2.775935D+00
MO Center= -3.8D-01, 4.1D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.115410 2 C s 125 -2.509216 6 C s
129 -2.414952 6 C s 6 -1.975640 1 Cl s
150 1.970439 7 Cl s 47 1.921234 2 C s
79 -1.428283 3 C pz 213 1.413549 11 H s
48 1.256859 2 C px 107 1.168618 5 H s
Vector 162 Occ=0.000000D+00 E= 2.797597D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.324063 2 C s 129 -3.315778 6 C s
193 3.120554 9 H s 203 -3.121234 10 H s
48 2.986082 2 C px 97 2.621732 4 H s
107 -2.601553 5 H s 127 2.500670 6 C py
47 2.410837 2 C s 125 -2.414526 6 C s
Vector 163 Occ=0.000000D+00 E= 2.905458D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.339422 3 C s 193 -2.061526 9 H s
203 -2.066938 10 H s 47 2.028373 2 C s
125 2.027020 6 C s 51 -1.637207 2 C s
129 -1.637206 6 C s 213 -0.805513 11 H s
183 -0.795849 8 H s 98 -0.671433 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066393D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.214331 8 H s 213 2.221933 11 H s
76 -1.784353 3 C s 128 1.229355 6 C pz
141 1.054085 6 C dxz 51 0.985884 2 C s
129 0.990281 6 C s 49 0.937370 2 C py
62 0.877213 2 C dxy 64 -0.816478 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071686D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.094863 9 H s 203 2.095120 10 H s
97 2.055805 4 H s 107 -2.058165 5 H s
79 1.930673 3 C pz 48 -1.494579 2 C px
125 1.479139 6 C s 47 -1.458481 2 C s
128 -1.422771 6 C pz 78 -1.301282 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136479D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.094898 3 C s 47 -3.609872 2 C s
125 -3.625092 6 C s 80 3.276789 3 C s
51 -2.015962 2 C s 129 -1.990800 6 C s
78 -1.559664 3 C py 107 1.511055 5 H s
97 1.503436 4 H s 126 1.340283 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150036D+00
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.560861 2 C pz 47 1.434207 2 C s
125 -1.403046 6 C s 77 1.303640 3 C px
126 1.201819 6 C px 82 -1.106255 3 C py
81 -1.034524 3 C px 128 0.938326 6 C pz
131 0.923751 6 C py 78 0.916276 3 C py
Vector 168 Occ=0.000000D+00 E= 3.176092D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.849496 6 C py 77 -1.451435 3 C px
18 -1.421137 1 Cl pz 50 -1.375926 2 C pz
79 -1.339234 3 C pz 97 -1.296186 4 H s
6 -1.286550 1 Cl s 49 -1.287477 2 C py
107 1.288249 5 H s 150 1.277362 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.198651D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.918369 3 C s 51 -2.116318 2 C s
129 -2.120765 6 C s 50 -1.742702 2 C pz
80 1.608668 3 C s 46 -1.544193 2 C pz
18 -1.416092 1 Cl pz 124 1.222736 6 C pz
121 -1.207250 6 C s 43 -1.193247 2 C s
Vector 170 Occ=0.000000D+00 E= 3.255539D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.148138 2 C s 125 -4.138672 6 C s
193 2.586997 9 H s 203 -2.595343 10 H s
43 -2.572293 2 C s 121 2.567679 6 C s
61 -2.147968 2 C dxx 183 1.994263 8 H s
213 -1.982246 11 H s 126 1.877289 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280023D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.044305 3 C s 125 -2.380087 6 C s
47 -2.340602 2 C s 129 2.155384 6 C s
51 2.123019 2 C s 80 -2.007638 3 C s
78 -1.482781 3 C py 193 1.317673 9 H s
203 1.300752 10 H s 62 -1.210749 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.308955D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.746716 3 C s 51 -2.993500 2 C s
129 -2.917921 6 C s 126 -1.306402 6 C px
72 -1.105694 3 C s 62 1.062814 2 C dxy
94 -1.002175 3 C dyz 48 0.968754 2 C px
90 -0.864874 3 C dxx 76 -0.830722 3 C s
Vector 173 Occ=0.000000D+00 E= 3.314386D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.368321 6 C s 51 2.250743 2 C s
47 -1.734945 2 C s 125 1.724848 6 C s
43 0.978289 2 C s 121 -0.965301 6 C s
65 -0.937351 2 C dyz 137 -0.914463 6 C dyz
140 -0.839138 6 C dxy 144 -0.831349 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351525D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.889851 2 C s 129 -3.871285 6 C s
79 -2.177216 3 C pz 49 -1.604852 2 C py
62 -1.595699 2 C dxy 183 -1.483801 8 H s
213 1.479371 11 H s 78 1.302319 3 C py
193 -1.239249 9 H s 203 1.240062 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392356D+00
MO Center= -6.7D-01, 9.2D-01, 6.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.806643 3 C px 125 -3.272788 6 C s
47 3.232873 2 C s 51 -2.995071 2 C s
129 2.973616 6 C s 81 -1.878717 3 C px
78 1.800189 3 C py 94 -1.604313 3 C dyz
126 1.603057 6 C px 73 1.560121 3 C px
Vector 176 Occ=0.000000D+00 E= 3.397641D+00
MO Center= -4.2D-01, 5.8D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.024988 6 C s 51 3.986040 2 C s
183 -2.463124 8 H s 213 2.466972 11 H s
128 1.939138 6 C pz 97 -1.921429 4 H s
107 1.924261 5 H s 124 1.849987 6 C pz
48 1.770245 2 C px 193 1.737071 9 H s
Vector 177 Occ=0.000000D+00 E= 3.399935D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.090439 8 H s 213 2.070958 11 H s
80 1.880606 3 C s 92 -1.715124 3 C dxz
49 1.670048 2 C py 72 -1.628884 3 C s
129 -1.623025 6 C s 51 -1.570411 2 C s
97 1.500447 4 H s 45 1.492398 2 C py
Vector 178 Occ=0.000000D+00 E= 3.414025D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.983555 3 C s 80 1.920536 3 C s
47 -1.800711 2 C s 125 -1.735094 6 C s
94 1.556313 3 C dyz 126 1.470700 6 C px
92 1.368020 3 C dxz 50 -1.122746 2 C pz
78 -1.096333 3 C py 65 -1.047676 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489443D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.636629 3 C s 72 2.541250 3 C s
97 -2.508038 4 H s 107 -2.491687 5 H s
47 -2.157390 2 C s 125 -2.146986 6 C s
126 1.922556 6 C px 92 -1.794645 3 C dxz
93 1.785475 3 C dyy 193 -1.687082 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505858D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.777984 3 C dxy 85 -1.403812 3 C dxy
63 1.231742 2 C dxz 80 1.234110 3 C s
140 1.066558 6 C dxy 92 0.913143 3 C dxz
94 -0.900084 3 C dyz 97 0.872530 4 H s
107 0.856867 5 H s 88 0.802989 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558013D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.609866 4 H s 107 -3.617029 5 H s
51 3.390950 2 C s 129 -3.386145 6 C s
75 2.424726 3 C pz 47 -2.270182 2 C s
125 2.273843 6 C s 92 -2.136898 3 C dxz
93 -1.912407 3 C dyy 79 1.818926 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.583034D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.833989 2 C s 129 -2.759472 6 C s
47 -2.228542 2 C s 125 1.986898 6 C s
203 -1.636531 10 H s 63 -1.627376 2 C dxz
143 1.556506 6 C dyz 141 1.467090 6 C dxz
140 1.335090 6 C dxy 48 -1.119282 2 C px
Vector 183 Occ=0.000000D+00 E= 3.587088D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.799245 9 H s 203 2.525560 10 H s
95 -2.406745 3 C dzz 76 2.164146 3 C s
61 -2.089221 2 C dxx 94 1.972415 3 C dyz
72 -1.881016 3 C s 213 -1.862954 11 H s
183 -1.690964 8 H s 48 1.563741 2 C px
Vector 184 Occ=0.000000D+00 E= 3.680293D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.566265 3 C s 51 -4.760587 2 C s
129 -4.740171 6 C s 98 -1.155111 4 H s
108 -1.154793 5 H s 122 -1.098024 6 C px
130 1.006243 6 C px 91 -0.971020 3 C dxy
203 0.916910 10 H s 74 0.898553 3 C py
Vector 185 Occ=0.000000D+00 E= 3.723755D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.221701 6 C s 51 2.207732 2 C s
48 1.231154 2 C px 52 1.228438 2 C px
125 -1.116498 6 C s 47 1.107227 2 C s
128 1.096213 6 C pz 6 -0.958598 1 Cl s
79 -0.953350 3 C pz 150 0.957922 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777765D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.243826 3 C s 129 -1.928020 6 C s
51 -1.913866 2 C s 76 1.710795 3 C s
125 -0.967304 6 C s 47 -0.956272 2 C s
57 -0.577291 2 C dxz 22 0.573067 1 Cl s
48 -0.572785 2 C px 166 0.575260 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.785799D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.882529 2 C s 125 -0.866449 6 C s
141 -0.666096 6 C dxz 62 0.634070 2 C dxy
129 0.616133 6 C s 51 -0.604755 2 C s
79 -0.574070 3 C pz 183 0.518836 8 H s
213 -0.521189 11 H s 64 -0.479452 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829764D+00
MO Center= -6.2D-01, 8.6D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.497975 3 C s 51 -2.678480 2 C s
129 -2.688410 6 C s 76 -1.800613 3 C s
78 1.177334 3 C py 97 -1.166920 4 H s
107 -1.165290 5 H s 72 1.087565 3 C s
108 -0.961400 5 H s 98 -0.951654 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847380D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.359200 3 C pz 193 -1.231853 9 H s
203 1.230968 10 H s 98 1.070361 4 H s
79 1.063151 3 C pz 108 -1.056238 5 H s
78 -1.023526 3 C py 61 0.978618 2 C dxx
43 0.893387 2 C s 121 -0.894585 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883986D+00
MO Center= -6.9D-01, 9.5D-01, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.302558 3 C s 129 -1.982530 6 C s
51 -1.956187 2 C s 82 -0.680973 3 C py
97 -0.625651 4 H s 107 -0.616353 5 H s
128 0.607694 6 C pz 6 -0.598210 1 Cl s
150 -0.600723 7 Cl s 100 -0.573018 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924894D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.017455 2 C s 129 -2.996506 6 C s
79 -1.609596 3 C pz 49 -1.132661 2 C py
6 0.969387 1 Cl s 150 -0.966450 7 Cl s
47 -0.883478 2 C s 125 0.864207 6 C s
81 0.852486 3 C px 126 -0.833288 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951391D+00
MO Center= -3.5D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.526044 2 C s 129 -2.491005 6 C s
50 -1.152754 2 C pz 127 0.964024 6 C py
81 0.860172 3 C px 77 -0.821223 3 C px
82 0.811287 3 C py 130 0.655734 6 C px
191 0.656436 8 H pz 188 -0.613218 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955487D+00
MO Center= -2.8D-01, 4.2D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.449703 3 C s 50 -1.435740 2 C pz
80 1.301380 3 C s 72 -1.256229 3 C s
125 -1.092916 6 C s 47 -1.083251 2 C s
127 -1.006953 6 C py 6 -0.976080 1 Cl s
150 -0.974766 7 Cl s 126 0.923687 6 C px
Vector 194 Occ=0.000000D+00 E= 4.029732D+00
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.353074 2 C s 129 -3.359515 6 C s
22 -1.171055 1 Cl s 77 -1.171057 3 C px
166 1.174803 7 Cl s 193 -1.169007 9 H s
203 1.169116 10 H s 122 -1.025248 6 C px
209 -0.748317 10 H px 103 0.736258 4 H px
Vector 195 Occ=0.000000D+00 E= 4.054970D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.509746 3 C s 47 -2.857622 2 C s
125 -2.838967 6 C s 80 2.711735 3 C s
78 -1.414076 3 C py 72 -1.277434 3 C s
48 -1.175835 2 C px 51 -1.151254 2 C s
129 -1.106700 6 C s 126 1.085517 6 C px
Vector 196 Occ=0.000000D+00 E= 4.089551D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.530464 2 C s 129 -4.526862 6 C s
22 -2.103059 1 Cl s 166 2.102974 7 Cl s
47 1.686088 2 C s 125 -1.689584 6 C s
6 1.137374 1 Cl s 150 -1.140199 7 Cl s
73 -1.103980 3 C px 184 -1.041658 8 H s
Vector 197 Occ=0.000000D+00 E= 4.139387D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.670829 3 C s 76 2.391779 3 C s
72 -1.365251 3 C s 78 -1.304892 3 C py
95 -1.134261 3 C dzz 47 0.986294 2 C s
125 0.986669 6 C s 77 0.951923 3 C px
126 -0.944708 6 C px 61 -0.923257 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.321023D+00
MO Center= -1.8D-01, 2.5D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.644624 1 Cl s 150 5.663996 7 Cl s
51 4.107315 2 C s 129 4.110535 6 C s
22 -3.958332 1 Cl s 166 -3.965157 7 Cl s
5 2.713709 1 Cl s 149 2.723262 7 Cl s
37 -2.186775 1 Cl dzz 179 -2.134425 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399809D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.662968 1 Cl s 150 -8.566604 7 Cl s
5 4.715785 1 Cl s 149 -4.664067 7 Cl s
32 -3.243652 1 Cl dxx 35 -3.225862 1 Cl dyy
176 3.202112 7 Cl dxx 37 -3.148870 1 Cl dzz
179 3.148779 7 Cl dyy 181 3.160259 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411223D+00
MO Center= 7.9D-03, 4.2D-03, 2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.865898 7 Cl s 6 6.758478 1 Cl s
149 3.621615 7 Cl s 5 3.562937 1 Cl s
176 -2.567664 7 Cl dxx 32 -2.544180 1 Cl dxx
35 -2.540213 1 Cl dyy 181 -2.524625 7 Cl dzz
179 -2.499618 7 Cl dyy 37 -2.389441 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645854D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.587119 6 C s 51 5.541760 2 C s
22 -1.972289 1 Cl s 166 1.976230 7 Cl s
73 1.415868 3 C px 122 1.152402 6 C px
77 0.996744 3 C px 184 -0.995863 8 H s
214 1.000332 11 H s 45 0.983700 2 C py
Vector 202 Occ=0.000000D+00 E= 4.736012D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.643153 3 C s 51 -3.687420 2 C s
129 -3.639944 6 C s 76 -1.849512 3 C s
72 1.456714 3 C s 47 1.377349 2 C s
125 1.381628 6 C s 90 1.169356 3 C dxx
93 0.992176 3 C dyy 95 0.927914 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.864217D+00
MO Center= -2.9D-01, 2.4D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.272978 6 C s 51 2.199546 2 C s
52 1.489590 2 C px 131 1.032943 6 C py
184 -0.954553 8 H s 214 0.917707 11 H s
132 0.849796 6 C pz 183 0.837113 8 H s
213 -0.811150 11 H s 124 -0.724248 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.864863D+00
MO Center= -2.8D-01, 5.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.700499 3 C s 51 -1.345319 2 C s
76 -1.237196 3 C s 129 -1.191539 6 C s
72 1.119318 3 C s 44 -1.064070 2 C px
203 -0.942749 10 H s 193 -0.929655 9 H s
95 0.888383 3 C dzz 93 0.871398 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.924129D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.342210 2 C s 129 -2.350031 6 C s
82 1.246091 3 C py 75 1.214089 3 C pz
97 1.111094 4 H s 107 -1.111580 5 H s
83 -1.068027 3 C pz 98 -1.048891 4 H s
108 1.048119 5 H s 74 -0.896928 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592129D+00
MO Center= -2.6D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.451298 2 C s 125 -6.373214 6 C s
43 4.247831 2 C s 121 -4.157286 6 C s
55 -2.281411 2 C dxx 58 -2.288539 2 C dyy
60 -2.292533 2 C dzz 61 -2.244850 2 C dxx
136 2.249238 6 C dyy 138 2.249168 6 C dzz
Vector 207 Occ=0.000000D+00 E= 8.598559D+00
MO Center= -3.3D-01, 5.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.159545 6 C s 121 4.079244 6 C s
47 4.000572 2 C s 43 3.974807 2 C s
76 3.724045 3 C s 72 3.392255 3 C s
133 -2.023914 6 C dxx 136 -1.997218 6 C dyy
138 -1.992687 6 C dzz 58 -1.954580 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.678431D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.685632 3 C s 72 4.971247 3 C s
47 -4.256231 2 C s 125 -4.219857 6 C s
87 -2.750827 3 C dyy 89 -2.756393 3 C dzz
84 -2.719834 3 C dxx 95 -2.623407 3 C dzz
93 -2.562993 3 C dyy 90 -2.485734 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416513D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.815359 7 Cl s 6 3.769630 1 Cl s
149 3.426260 7 Cl s 5 3.384688 1 Cl s
147 -2.236053 7 Cl s 3 -2.209286 1 Cl s
170 -1.868282 7 Cl dxx 173 -1.868424 7 Cl dyy
175 -1.869210 7 Cl dzz 26 -1.844431 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417543D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.804674 1 Cl s 150 -3.759160 7 Cl s
5 3.476784 1 Cl s 149 -3.435694 7 Cl s
3 -2.236149 1 Cl s 147 2.209382 7 Cl s
26 -1.874826 1 Cl dxx 29 -1.876726 1 Cl dyy
31 -1.880194 1 Cl dzz 170 1.853525 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583014D+01
MO Center= 2.3D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.131906 1 Cl py 8 2.115118 1 Cl py
156 2.061002 7 Cl pz 153 2.044869 7 Cl pz
14 -1.520426 1 Cl py 159 -1.470996 7 Cl pz
10 -1.169486 1 Cl px 7 -1.160319 1 Cl px
154 -1.022134 7 Cl px 151 -1.014007 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585682D+01
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.364826 1 Cl py 8 2.346661 1 Cl py
156 -1.842788 7 Cl pz 153 -1.828697 7 Cl pz
14 -1.688388 1 Cl py 154 1.487103 7 Cl px
151 1.475625 7 Cl px 159 1.316059 7 Cl pz
157 -1.061381 7 Cl px 17 0.925620 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598035D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.353982 1 Cl px 7 2.338616 1 Cl px
13 -1.697677 1 Cl px 154 1.653191 7 Cl px
151 1.642270 7 Cl px 155 1.624743 7 Cl py
152 1.614255 7 Cl py 157 -1.191259 7 Cl px
158 -1.173010 7 Cl py 129 1.143456 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601106D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.243028 3 C s 10 2.119497 1 Cl px
7 2.106171 1 Cl px 154 -2.030401 7 Cl px
151 -2.017507 7 Cl px 13 -1.530975 1 Cl px
157 1.465165 7 Cl px 155 -1.289215 7 Cl py
152 -1.281200 7 Cl py 11 1.183687 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695864D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.489781 1 Cl pz 12 2.483012 1 Cl pz
15 -1.946906 1 Cl pz 152 1.956484 7 Cl py
155 1.951065 7 Cl py 158 -1.531332 7 Cl py
18 1.464079 1 Cl pz 153 -1.283144 7 Cl pz
156 -1.279553 7 Cl pz 76 -1.241972 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725344D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537583 1 Cl pz 12 2.525046 1 Cl pz
47 -2.190497 2 C s 125 2.189957 6 C s
15 -2.009760 1 Cl pz 152 -1.816910 7 Cl py
155 -1.807630 7 Cl py 18 1.545313 1 Cl pz
158 1.442908 7 Cl py 153 1.431803 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476875D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.960271 3 C s 47 3.922934 2 C s
125 3.933094 6 C s 72 3.795600 3 C s
43 3.308903 2 C s 121 3.312532 6 C s
68 -2.893964 3 C s 39 -2.436231 2 C s
117 -2.440223 6 C s 80 -2.149529 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495322D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.564361 2 C s 125 -7.570328 6 C s
43 3.524195 2 C s 121 -3.522649 6 C s
39 -3.190479 2 C s 117 3.191194 6 C s
61 -2.457304 2 C dxx 142 2.405812 6 C dyy
66 -2.272438 2 C dzz 144 2.247773 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549957D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.707112 3 C s 47 -5.933837 2 C s
125 -5.917097 6 C s 72 3.562132 3 C s
68 -3.499724 3 C s 95 -2.711239 3 C dzz
80 2.667436 3 C s 93 -2.634677 3 C dyy
90 -2.561354 3 C dxx 87 -2.145349 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211414D+02
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.410507 7 Cl s 2 1.388135 1 Cl s
147 -1.258547 7 Cl s 3 -1.238581 1 Cl s
145 -1.108501 7 Cl s 1 -1.090919 1 Cl s
150 0.860333 7 Cl s 6 0.846726 1 Cl s
149 0.767867 7 Cl s 5 0.755521 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.410573 1 Cl s 146 -1.388201 7 Cl s
3 -1.258872 1 Cl s 147 1.238910 7 Cl s
1 -1.108514 1 Cl s 145 1.090933 7 Cl s
6 0.856042 1 Cl s 150 -0.842429 7 Cl s
5 0.778999 1 Cl s 149 -0.766804 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.974 0.970 0.974
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.971 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.982 0.991 0.980 0.892 0.884 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.999 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.991 0.913 0.907 0.982 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.983 0.984 0.964 0.968 0.999 0.996 0.996 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 69
overlap 0.986 0.986 0.998 1.000 0.992 0.989 0.990 0.958 0.725 0.707
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 71 73 74 75 76 77 78 79 80
overlap 0.718 0.711 0.989 0.991 0.987 0.992 0.978 0.988 0.989 0.991
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.978 0.998 0.984 0.996 0.993 0.998 0.994 0.999 0.999 0.970
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.971 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.998 0.998 0.999 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.980 0.980 1.000 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.980
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.997 0.959 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.995 0.995 0.999 0.999 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01542516 y = 0.02337123 z = 0.01512928
moments of inertia (a.u.)
------------------
965.171406429125 84.414091361777 -495.268176351094
84.414091361777 1313.030406385235 54.741611728966
-495.268176351094 54.741611728966 639.872894437405
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386732 1.613260 1.842840 -3.842832
1 0 1 0 0.531282 -2.271203 -2.580867 5.383352
1 0 0 1 0.343453 -1.463847 -1.661932 3.469232
2 2 0 0 -24.096195 -146.796325 -140.781409 263.481539
2 1 1 0 0.412889 19.362079 18.400891 -37.350081
2 1 0 1 2.686875 -121.346249 -115.843082 239.876206
2 0 2 0 -27.069808 -58.949631 -56.614947 88.494770
2 0 1 1 0.507801 10.659157 9.768994 -19.920350
2 0 0 2 -24.786213 -220.413262 -210.324445 405.951495
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703719 -0.015660 -3.669153 0.000008 0.000052 -0.000287
2 C -2.450093 -0.304681 -0.427928 0.000446 0.000044 0.000519
3 C -1.292892 1.770128 1.140375 -0.000034 0.000008 0.000016
4 H -1.770134 3.622788 0.361837 0.000188 -0.000009 -0.000056
5 H -2.090091 1.664723 3.042797 -0.000068 -0.000159 -0.000093
6 C 1.544300 1.545399 1.227373 -0.000489 -0.000065 -0.000517
7 Cl 2.557865 -1.146718 2.920661 0.000113 -0.000196 0.000185
8 H -1.681336 -2.167469 0.132379 0.000021 0.000111 0.000009
9 H -4.506299 -0.484737 -0.317395 -0.000164 0.000033 0.000027
10 H 2.557164 3.156817 2.033609 0.000064 0.000178 0.000135
11 H 2.319488 1.286584 -0.698547 -0.000084 0.000003 0.000063
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 15.92 |
----------------------------------------
| WALL | 0.04 | 20.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -1037.57638118 -1.4D-05 0.00045 0.00012 0.00645 0.01717 1442.4
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76670 0.00029
2 Stretch 2 3 1.50639 -0.00045
3 Stretch 2 8 1.10684 -0.00009
4 Stretch 2 9 1.09383 0.00016
5 Stretch 3 4 1.09301 -0.00003
6 Stretch 3 5 1.09296 -0.00005
7 Stretch 3 6 1.50678 -0.00039
8 Stretch 6 7 1.76638 0.00029
9 Stretch 6 10 1.09382 0.00022
10 Stretch 6 11 1.10712 -0.00009
11 Bend 1 2 3 112.38841 0.00002
12 Bend 1 2 8 104.77358 0.00003
13 Bend 1 2 9 106.37036 -0.00001
14 Bend 2 3 4 110.62003 0.00008
15 Bend 2 3 5 108.26146 -0.00004
16 Bend 2 3 6 111.36823 -0.00011
17 Bend 3 2 8 110.61713 -0.00004
18 Bend 3 2 9 116.00252 -0.00004
19 Bend 3 6 7 112.43968 0.00004
20 Bend 3 6 10 116.01730 -0.00004
21 Bend 3 6 11 110.53820 -0.00003
22 Bend 4 3 5 107.68470 0.00002
23 Bend 4 3 6 108.21207 -0.00003
24 Bend 5 3 6 110.63567 0.00008
25 Bend 7 6 10 106.38505 -0.00002
26 Bend 7 6 11 104.75558 0.00001
27 Bend 8 2 9 105.88526 0.00004
28 Bend 10 6 11 105.89870 0.00004
29 Torsion 1 2 3 4 52.56251 -0.00006
30 Torsion 1 2 3 5 170.33395 -0.00001
31 Torsion 1 2 3 6 -67.82174 -0.00000
32 Torsion 2 3 6 7 -67.88789 0.00000
33 Torsion 2 3 6 10 169.34709 0.00003
34 Torsion 2 3 6 11 48.79076 0.00003
35 Torsion 4 3 2 8 169.28284 -0.00004
36 Torsion 4 3 2 9 -70.12715 -0.00004
37 Torsion 4 3 6 7 170.32010 -0.00001
38 Torsion 4 3 6 10 47.55508 0.00002
39 Torsion 4 3 6 11 -73.00125 0.00002
40 Torsion 5 3 2 8 -72.94573 0.00001
41 Torsion 5 3 2 9 47.64429 0.00001
42 Torsion 5 3 6 7 52.56932 -0.00006
43 Torsion 5 3 6 10 -70.19570 -0.00004
44 Torsion 5 3 6 11 169.24797 -0.00004
45 Torsion 6 3 2 8 48.89859 0.00002
46 Torsion 6 3 2 9 169.48861 0.00002
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1376.6
Time prior to 1st pass: 1376.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763816047 -1.32D+03 1.36D-05 1.76D-06 1387.7
1.56D-05 1.69D-06
d= 0,ls=0.0,diis 2 -1037.5763829467 -1.34D-06 2.53D-06 8.63D-08 1399.1
2.63D-06 8.59D-08
d= 0,ls=0.0,diis 3 -1037.5763829737 -2.70D-08 1.39D-06 7.82D-08 1410.4
2.13D-06 7.97D-08
Total DFT energy = -1037.576382973698
One electron energy = -1967.903415910269
Coulomb energy = 726.854165589364
Exchange-Corr. energy = -74.218512641127
Nuclear repulsion energy = 277.691379988334
Numeric. integr. density = 56.999975902428
Total iterative time = 33.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050205D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565122 6 C s 117 0.455311 6 C s
125 0.058737 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050189D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565122 2 C s 39 0.455311 2 C s
47 0.058689 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044532D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.064965 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780971D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503601 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780824D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515681D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.863987 7 Cl py 153 0.867843 7 Cl pz
155 0.231955 7 Cl py 156 0.232981 7 Cl pz
151 -0.129390 7 Cl px 158 0.037505 7 Cl py
159 0.037478 7 Cl pz 154 -0.034739 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515531D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.014497 1 Cl px 8 -0.681629 1 Cl py
10 0.272358 1 Cl px 11 -0.182992 1 Cl py
9 -0.150121 1 Cl pz 13 0.043937 1 Cl px
12 -0.040310 1 Cl pz 14 -0.029477 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515237D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.858361 7 Cl pz 152 0.809224 7 Cl py
151 -0.352127 7 Cl px 156 -0.230454 7 Cl pz
155 0.217270 7 Cl py 154 -0.094543 7 Cl px
159 -0.037424 7 Cl pz 158 0.035480 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515089D+00
MO Center= -9.0D-01, -9.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196189 1 Cl pz 12 0.321162 1 Cl pz
8 -0.290573 1 Cl py 11 -0.078010 1 Cl py
15 0.052308 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505640D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173114 7 Cl px 152 0.338517 7 Cl py
154 0.314874 7 Cl px 153 -0.162114 7 Cl pz
155 0.090861 7 Cl py 157 0.050218 7 Cl px
156 -0.043512 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505495D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.983759 1 Cl py 7 0.697889 1 Cl px
11 0.264049 1 Cl py 9 0.249478 1 Cl pz
10 0.187320 1 Cl px 12 0.066962 1 Cl pz
14 0.042112 1 Cl py 13 0.029878 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138584D+00
MO Center= -7.7D-03, 2.1D-02, 2.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.397583 7 Cl s 5 0.394599 1 Cl s
148 -0.215875 7 Cl s 4 -0.214260 1 Cl s
121 0.193180 6 C s 43 0.192053 2 C s
72 0.143344 3 C s 150 0.118289 7 Cl s
6 0.117360 1 Cl s 147 -0.116282 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115781D+00
MO Center= 9.7D-02, -1.4D-01, -9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468782 1 Cl s 149 -0.466546 7 Cl s
4 -0.254968 1 Cl s 148 0.253751 7 Cl s
43 0.160573 2 C s 121 -0.159212 6 C s
6 0.149707 1 Cl s 150 -0.149043 7 Cl s
3 -0.137376 1 Cl s 147 0.136716 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005368D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330074 1 Cl s 149 0.329722 7 Cl s
72 -0.327415 3 C s 4 -0.177667 1 Cl s
148 -0.177470 7 Cl s 43 -0.169218 2 C s
121 -0.169497 6 C s 6 0.119716 1 Cl s
150 0.119578 7 Cl s 68 0.118597 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115230D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315793 2 C s 121 -0.315800 6 C s
5 -0.247991 1 Cl s 149 0.248101 7 Cl s
4 0.133554 1 Cl s 148 -0.133600 7 Cl s
6 -0.107919 1 Cl s 150 0.107919 7 Cl s
39 -0.104517 2 C s 117 0.104509 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268022D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267803 3 C s 43 -0.207635 2 C s
121 -0.207399 6 C s 5 0.160298 1 Cl s
149 0.160201 7 Cl s 76 0.136535 3 C s
122 -0.098645 6 C px 18 -0.094360 1 Cl pz
68 -0.094511 3 C s 45 0.093711 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252498D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183363 2 C px 80 -0.180387 3 C s
193 -0.146517 9 H s 203 -0.146623 10 H s
16 0.130527 1 Cl px 40 0.126157 2 C px
124 -0.116616 6 C pz 123 -0.114419 6 C py
48 0.104471 2 C px 74 -0.096478 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143556D-01
MO Center= -2.5D-01, 3.5D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159333 3 C pz 124 0.143036 6 C pz
18 -0.139335 1 Cl pz 45 -0.139033 2 C py
51 0.139349 2 C s 129 -0.138751 6 C s
160 -0.124085 7 Cl px 161 0.121093 7 Cl py
183 0.119506 8 H s 213 -0.119217 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761681D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.205944 1 Cl pz 162 0.197693 7 Cl pz
123 0.158732 6 C py 9 -0.130121 1 Cl pz
73 0.126598 3 C px 46 -0.124666 2 C pz
161 -0.123571 7 Cl py 153 -0.122724 7 Cl pz
6 -0.115477 1 Cl s 127 0.115584 6 C py
Vector 22 Occ=1.000000D+00 E=-6.575834D-01
MO Center= 3.9D-02, -5.4D-02, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250430 1 Cl pz 161 0.247884 7 Cl py
9 -0.156887 1 Cl pz 152 -0.154072 7 Cl py
124 0.140292 6 C pz 160 -0.135853 7 Cl px
46 -0.129136 2 C pz 45 0.125356 2 C py
15 0.114658 1 Cl pz 158 0.112484 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344301D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214598 1 Cl px 44 0.170265 2 C px
122 0.169609 6 C px 73 -0.152782 3 C px
161 0.147176 7 Cl py 48 0.131925 2 C px
7 -0.130484 1 Cl px 160 0.129083 7 Cl px
40 0.112893 2 C px 193 -0.112481 9 H s
Vector 24 Occ=1.000000D+00 E=-6.165844D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250872 7 Cl pz 17 0.203956 1 Cl py
18 -0.167334 1 Cl pz 153 -0.152995 7 Cl pz
74 -0.144714 3 C py 8 -0.123412 1 Cl py
97 -0.120373 4 H s 107 -0.120411 5 H s
159 0.113018 7 Cl pz 165 0.111059 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848716D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199058 7 Cl py 18 0.191327 1 Cl pz
75 0.186627 3 C pz 97 -0.175480 4 H s
107 0.175267 5 H s 51 -0.153969 2 C s
129 0.153626 6 C s 74 -0.145544 3 C py
79 0.140840 3 C pz 71 0.129165 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.588582D-01
MO Center= 1.1D-01, -1.4D-01, -8.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329568 7 Cl pz 16 0.274321 1 Cl px
17 -0.249790 1 Cl py 153 -0.196218 7 Cl pz
165 0.187823 7 Cl pz 161 0.175673 7 Cl py
7 -0.162202 1 Cl px 19 0.160330 1 Cl px
8 0.147965 1 Cl py 159 0.147365 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.466500D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.509081 3 C s 16 -0.352340 1 Cl px
160 0.338911 7 Cl px 7 0.210032 1 Cl px
19 -0.210340 1 Cl px 151 -0.202182 7 Cl px
163 0.200992 7 Cl px 161 0.187837 7 Cl py
17 -0.167369 1 Cl py 13 -0.157830 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.403168D-01
MO Center= 1.9D-02, -3.1D-02, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316783 1 Cl py 162 0.270465 7 Cl pz
8 -0.186550 1 Cl py 20 0.185018 1 Cl py
160 -0.180883 7 Cl px 153 -0.158638 7 Cl pz
165 0.156096 7 Cl pz 16 -0.151650 1 Cl px
14 0.139940 1 Cl py 161 0.130371 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321998D-01
MO Center= 6.7D-02, -9.7D-02, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362075 7 Cl px 17 0.313055 1 Cl py
163 0.218325 7 Cl px 151 -0.215490 7 Cl px
16 0.213320 1 Cl px 20 0.187987 1 Cl py
8 -0.185745 1 Cl py 157 0.162095 7 Cl px
14 0.139517 1 Cl py 19 0.131684 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.770833D-01
MO Center= -3.6D-03, 2.7D-03, 1.1D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.588840 2 C s 129 1.588139 6 C s
22 -1.118323 1 Cl s 166 -1.117935 7 Cl s
80 -1.000942 3 C s 47 0.740704 2 C s
125 0.739832 6 C s 54 -0.490886 2 C pz
131 -0.435609 6 C py 21 -0.409185 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.702091D-01
MO Center= -2.9D-03, 8.2D-03, 7.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.046014 2 C s 129 1.050729 6 C s
22 1.006561 1 Cl s 166 -1.010699 7 Cl s
54 0.495524 2 C pz 25 0.382569 1 Cl pz
21 0.372133 1 Cl pz 131 -0.362804 6 C py
125 0.359653 6 C s 47 -0.357460 2 C s
Vector 32 Occ=0.000000D+00 E=-1.452886D-01
MO Center= -8.1D-02, 1.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.313736 3 C s 76 0.871454 3 C s
185 -0.760967 8 H s 215 -0.762407 11 H s
53 -0.534285 2 C py 195 -0.492713 9 H s
205 -0.494649 10 H s 130 0.436758 6 C px
22 0.433996 1 Cl s 166 0.435965 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193265D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.152973 3 C s 215 1.169017 11 H s
129 -1.119148 6 C s 185 1.122865 8 H s
51 -1.074204 2 C s 109 -0.742834 5 H s
99 -0.685636 4 H s 195 -0.655262 9 H s
76 0.609359 3 C s 205 -0.611541 10 H s
Vector 34 Occ=0.000000D+00 E=-1.189294D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.027184 4 H s 109 -0.987927 5 H s
51 0.839863 2 C s 185 -0.804959 8 H s
129 -0.769495 6 C s 205 0.764195 10 H s
215 0.736806 11 H s 195 -0.727473 9 H s
83 0.692499 3 C pz 98 0.418968 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062454D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.473214 6 C py 195 1.454592 9 H s
205 -1.453016 10 H s 99 1.316522 4 H s
109 -1.319448 5 H s 82 -1.153899 3 C py
54 -1.070150 2 C pz 81 -1.029097 3 C px
52 1.015064 2 C px 22 -0.789582 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773268D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.019470 3 C s 195 1.921085 9 H s
205 1.925492 10 H s 129 -1.668986 6 C s
51 -1.658577 2 C s 99 -1.438004 4 H s
109 -1.438072 5 H s 215 -0.799830 11 H s
185 -0.791821 8 H s 131 -0.779126 6 C py
Vector 37 Occ=0.000000D+00 E=-8.519547D-02
MO Center= -1.7D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.724743 3 C s 51 -10.600681 2 C s
129 -10.615549 6 C s 82 -3.019287 3 C py
130 2.934927 6 C px 52 -2.261829 2 C px
76 2.235973 3 C s 81 2.203891 3 C px
53 -2.151245 2 C py 83 -1.936054 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.717675D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.314685 8 H s 215 -2.314620 11 H s
99 1.282449 4 H s 109 -1.281990 5 H s
195 -1.211136 9 H s 205 1.207416 10 H s
132 -1.037875 6 C pz 54 -0.976765 2 C pz
22 -0.810553 1 Cl s 166 0.798832 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.220549D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.284781 2 C s 129 -5.250849 6 C s
130 2.780883 6 C px 53 2.262532 2 C py
52 1.941887 2 C px 83 1.868809 3 C pz
99 1.530910 4 H s 109 -1.528148 5 H s
22 -1.398907 1 Cl s 166 1.393645 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285717D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.578516 3 C s 22 2.475179 1 Cl s
166 2.484990 7 Cl s 129 -1.946741 6 C s
51 -1.928899 2 C s 54 1.535369 2 C pz
82 1.368885 3 C py 131 1.337299 6 C py
25 1.134929 1 Cl pz 81 -1.004986 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201999D-02
MO Center= -2.2D-01, 3.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.073226 2 C s 129 -5.067517 6 C s
22 -2.612859 1 Cl s 166 2.583735 7 Cl s
99 -2.391404 4 H s 109 2.392276 5 H s
185 -2.002748 8 H s 215 2.004250 11 H s
131 1.982931 6 C py 52 1.851888 2 C px
Vector 42 Occ=0.000000D+00 E=-3.426149D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.062018 3 C s 166 -1.672534 7 Cl s
22 -1.644599 1 Cl s 51 -1.579564 2 C s
129 -1.447561 6 C s 25 -1.387184 1 Cl pz
167 1.308494 7 Cl px 195 0.939906 9 H s
205 0.935178 10 H s 52 0.796249 2 C px
Vector 43 Occ=0.000000D+00 E=-2.874359D-02
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.678370 3 C s 51 -8.722534 2 C s
129 -8.722177 6 C s 130 3.551254 6 C px
82 -2.551695 3 C py 54 -2.307280 2 C pz
52 -2.164564 2 C px 53 -1.944828 2 C py
81 1.865053 3 C px 76 1.740037 3 C s
Vector 44 Occ=0.000000D+00 E=-2.773246D-02
MO Center= 3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.537097 2 C s 129 -10.532970 6 C s
81 4.779774 3 C px 53 3.416221 2 C py
130 3.407273 6 C px 83 2.449276 3 C pz
82 1.913902 3 C py 54 1.622224 2 C pz
25 -1.321239 1 Cl pz 132 -1.253074 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.601573D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.472851 3 C s 51 -1.712765 2 C s
129 -1.716949 6 C s 76 -1.668061 3 C s
166 1.500111 7 Cl s 22 1.483158 1 Cl s
82 -1.322917 3 C py 131 1.197951 6 C py
205 -1.173338 10 H s 195 -1.166502 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232434D-02
MO Center= -1.1D-02, 2.4D-02, 3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.428597 6 C py 81 -1.395627 3 C px
52 1.380514 2 C px 169 -1.325722 7 Cl pz
82 -1.223063 3 C py 23 -1.145499 1 Cl px
24 0.916377 1 Cl py 51 -0.884052 2 C s
132 0.811352 6 C pz 53 -0.706445 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107005D-02
MO Center= -1.4D-01, 1.3D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.945349 2 C s 80 -3.101271 3 C s
53 2.928791 2 C py 129 -2.746546 6 C s
132 -2.560318 6 C pz 22 -2.013704 1 Cl s
166 1.940206 7 Cl s 83 1.778788 3 C pz
109 1.476834 5 H s 54 -1.377619 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.076661D-02
MO Center= -2.7D-02, 9.8D-02, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.139441 3 C s 129 -10.088718 6 C s
51 -8.636124 2 C s 82 -1.998193 3 C py
81 1.774341 3 C px 99 -1.648274 4 H s
205 1.652754 10 H s 195 1.479512 9 H s
130 1.331225 6 C px 109 -1.257009 5 H s
Vector 49 Occ=0.000000D+00 E= 6.502551D-03
MO Center= -2.6D-01, 3.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.348555 6 C s 51 14.149471 2 C s
83 4.023204 3 C pz 81 3.747808 3 C px
22 -3.541744 1 Cl s 166 3.557546 7 Cl s
215 2.897698 11 H s 185 -2.836158 8 H s
99 2.561046 4 H s 109 -2.568233 5 H s
Vector 50 Occ=0.000000D+00 E= 7.611111D-03
MO Center= -3.2D-01, 4.1D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.594272 2 C s 129 10.330372 6 C s
80 -8.314079 3 C s 82 3.216724 3 C py
132 -2.758980 6 C pz 185 -2.467438 8 H s
215 -2.426467 11 H s 81 -2.313258 3 C px
83 2.116193 3 C pz 52 2.049785 2 C px
Vector 51 Occ=0.000000D+00 E= 1.163306D-02
MO Center= -7.6D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.359763 2 C s 129 -18.389700 6 C s
52 8.445070 2 C px 195 7.431312 9 H s
205 -7.423859 10 H s 22 -7.191222 1 Cl s
166 7.191310 7 Cl s 131 6.953158 6 C py
130 4.592475 6 C px 185 -4.485075 8 H s
Vector 52 Occ=0.000000D+00 E= 1.347097D-02
MO Center= -6.5D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.563967 3 C s 185 3.684136 8 H s
215 3.675989 11 H s 99 -3.488185 4 H s
109 -3.496438 5 H s 51 -2.706858 2 C s
129 -2.693236 6 C s 195 -2.620088 9 H s
205 -2.627955 10 H s 52 -2.557034 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531475D-02
MO Center= 4.0D-01, -6.0D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.686811 6 C s 51 6.666334 2 C s
185 -4.608336 8 H s 215 -4.201065 11 H s
76 2.935416 3 C s 130 2.131431 6 C px
168 -2.091040 7 Cl py 47 -1.822521 2 C s
125 -1.807610 6 C s 23 1.797389 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.602258D-02
MO Center= -1.0D+00, 1.4D+00, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.237533 2 C s 129 -10.432453 6 C s
81 6.700287 3 C px 99 -5.299230 4 H s
109 5.317798 5 H s 82 4.947013 3 C py
195 -4.210697 9 H s 205 4.083483 10 H s
215 -3.959836 11 H s 53 3.505304 2 C py
Vector 55 Occ=0.000000D+00 E= 3.683592D-02
MO Center= -8.4D-02, 1.2D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.105666 3 C pz 185 7.179156 8 H s
215 -7.176622 11 H s 99 6.786468 4 H s
109 -6.767440 5 H s 53 5.361566 2 C py
132 -4.835425 6 C pz 81 4.033986 3 C px
82 -3.538703 3 C py 130 2.826891 6 C px
Vector 56 Occ=0.000000D+00 E= 3.762378D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.933693 2 C px 129 -4.711270 6 C s
51 4.669133 2 C s 83 -3.641220 3 C pz
132 3.063000 6 C pz 195 3.057667 9 H s
205 -3.033983 10 H s 131 2.952044 6 C py
130 2.714142 6 C px 82 2.524203 3 C py
Vector 57 Occ=0.000000D+00 E= 4.503545D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.558953 3 C s 51 -14.514705 2 C s
129 -14.440347 6 C s 205 6.064460 10 H s
195 6.030341 9 H s 109 -4.663375 5 H s
99 -4.623515 4 H s 53 -4.387141 2 C py
215 -3.436521 11 H s 185 -3.363989 8 H s
Vector 58 Occ=0.000000D+00 E= 4.950554D-02
MO Center= 6.4D-02, -9.1D-02, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.411749 1 Cl s 166 -10.390187 7 Cl s
54 8.322004 2 C pz 82 5.888727 3 C py
81 5.219504 3 C px 131 -5.208082 6 C py
132 4.854459 6 C pz 130 4.342849 6 C px
185 -3.766879 8 H s 215 3.738012 11 H s
Vector 59 Occ=0.000000D+00 E= 7.732445D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.525186 3 C s 129 -21.893303 6 C s
51 -21.582346 2 C s 130 9.637695 6 C px
82 -8.802006 3 C py 54 -7.965673 2 C pz
22 -6.989885 1 Cl s 166 -6.956708 7 Cl s
81 6.508813 3 C px 83 -5.681632 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.203297D-02
MO Center= -8.8D-02, 1.3D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.449633 6 C s 51 18.060022 2 C s
80 -17.497357 3 C s 22 -14.050370 1 Cl s
166 -14.116209 7 Cl s 131 -5.565862 6 C py
52 4.870969 2 C px 25 -4.366533 1 Cl pz
54 -2.938826 2 C pz 169 2.878275 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.008391D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.538265 2 C s 129 -33.332100 6 C s
81 13.097809 3 C px 130 10.645563 6 C px
53 8.387997 2 C py 52 6.736715 2 C px
82 6.661394 3 C py 22 -6.374770 1 Cl s
166 6.380262 7 Cl s 83 4.634849 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.966591D-02
MO Center= 3.5D-02, -4.1D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.369405 6 C s 51 9.820939 2 C s
52 8.925803 2 C px 131 7.054644 6 C py
215 5.168174 11 H s 185 -5.075743 8 H s
195 5.032549 9 H s 205 -5.000221 10 H s
132 4.470104 6 C pz 83 4.178817 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.068737D-01
MO Center= -5.6D-02, 8.0D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.672143 2 C s 129 32.527141 6 C s
80 -27.734711 3 C s 22 -11.823206 1 Cl s
166 -11.854954 7 Cl s 76 -7.328374 3 C s
185 -4.232634 8 H s 215 -4.178378 11 H s
184 -3.695367 8 H s 214 -3.665682 11 H s
Vector 64 Occ=0.000000D+00 E= 1.470795D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.356297 2 C s 129 -56.136880 6 C s
22 -20.202870 1 Cl s 166 20.271824 7 Cl s
81 9.987522 3 C px 52 8.277651 2 C px
131 8.293792 6 C py 130 6.473259 6 C px
53 5.839318 2 C py 25 -4.980149 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608480D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.740943 3 C s 129 -10.156111 6 C s
22 -9.658377 1 Cl s 51 -9.608810 2 C s
166 -9.468196 7 Cl s 82 -5.443628 3 C py
54 -4.965785 2 C pz 98 -4.966492 4 H s
108 -4.943752 5 H s 76 4.746771 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912588D-01
MO Center= -6.2D-02, 8.4D-02, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.026927 3 C s 80 -10.000949 3 C s
51 6.694277 2 C s 129 6.634196 6 C s
72 -3.072950 3 C s 82 2.987554 3 C py
81 -2.171518 3 C px 83 1.921584 3 C pz
93 -1.641568 3 C dyy 95 -1.642680 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.978623D-01
MO Center= -5.5D-03, 1.2D-02, 6.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.145134 3 C s 166 -4.386749 7 Cl s
22 -4.312837 1 Cl s 82 -2.275335 3 C py
54 -2.231980 2 C pz 81 1.634280 3 C px
76 -1.535237 3 C s 83 -1.482961 3 C pz
130 1.426119 6 C px 132 1.288260 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221741D-01
MO Center= -3.0D-03, 1.5D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.128656 2 C s 125 -5.125303 6 C s
52 -4.531251 2 C px 131 -3.538421 6 C py
195 -2.626918 9 H s 205 2.638909 10 H s
129 2.553061 6 C s 51 -2.228449 2 C s
132 -2.217898 6 C pz 150 2.163563 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257509D-01
MO Center= 1.3D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.286643 2 C s 129 -6.162348 6 C s
52 4.203432 2 C px 130 3.664371 6 C px
131 2.363751 6 C py 205 -2.365749 10 H s
195 2.349716 9 H s 150 2.060020 7 Cl s
6 -2.041562 1 Cl s 81 2.013193 3 C px
Vector 70 Occ=0.000000D+00 E= 2.286449D-01
MO Center= -2.9D-02, 4.2D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.009454 3 C s 22 -7.807546 1 Cl s
166 -7.787005 7 Cl s 51 6.720597 2 C s
129 6.609402 6 C s 131 -5.077504 6 C py
52 4.819753 2 C px 76 3.983639 3 C s
214 -3.544231 11 H s 184 -3.518449 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337780D-01
MO Center= -2.1D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.124574 3 C pz 82 4.774874 3 C py
131 -4.271961 6 C py 52 -3.850791 2 C px
51 3.705110 2 C s 109 3.715295 5 H s
99 -3.661245 4 H s 195 -3.435659 9 H s
205 2.896964 10 H s 125 2.357538 6 C s
Vector 72 Occ=0.000000D+00 E= 2.341292D-01
MO Center= -1.2D-01, 2.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.659872 6 C s 51 17.263137 2 C s
22 -7.332390 1 Cl s 166 -7.218493 7 Cl s
47 4.804629 2 C s 80 -4.687547 3 C s
125 4.541309 6 C s 204 -3.975780 10 H s
194 -3.806218 9 H s 205 -3.200466 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534203D-01
MO Center= -9.1D-02, 1.3D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.309465 6 C pz 83 -5.124629 3 C pz
51 4.872386 2 C s 52 4.857838 2 C px
129 -4.842272 6 C s 185 -4.798688 8 H s
215 4.810977 11 H s 53 -3.658914 2 C py
125 -3.522866 6 C s 47 3.477752 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627727D-01
MO Center= 1.2D-02, -1.3D-02, 3.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.761278 3 C s 51 -15.077808 2 C s
129 -15.056126 6 C s 76 -6.534482 3 C s
47 5.149617 2 C s 125 5.142364 6 C s
130 3.694338 6 C px 82 -2.710462 3 C py
53 -2.493537 2 C py 52 -2.238073 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729484D-01
MO Center= -8.8D-04, 9.5D-04, -6.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.137011 6 C s 51 13.016565 2 C s
83 -6.120143 3 C pz 82 5.302072 3 C py
99 -5.295402 4 H s 109 5.288933 5 H s
52 5.057808 2 C px 22 -3.948010 1 Cl s
166 3.948253 7 Cl s 185 -3.938650 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825545D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.602857 3 C s 129 -5.534541 6 C s
51 -5.337496 2 C s 76 -3.376818 3 C s
82 -2.322826 3 C py 6 -1.724760 1 Cl s
81 1.723599 3 C px 150 -1.709089 7 Cl s
83 -1.528737 3 C pz 72 1.363241 3 C s
Vector 77 Occ=0.000000D+00 E= 2.938939D-01
MO Center= -5.3D-02, 7.4D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.157217 2 C s 129 -20.189621 6 C s
52 4.936625 2 C px 81 4.857365 3 C px
166 4.269016 7 Cl s 22 -4.235721 1 Cl s
130 4.040093 6 C px 82 3.155332 3 C py
131 2.666430 6 C py 184 -2.618122 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080099D-01
MO Center= 2.1D-03, 3.2D-04, 8.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.893803 3 C s 51 -8.544116 2 C s
129 -8.494653 6 C s 47 -5.493961 2 C s
125 -5.506950 6 C s 130 2.115038 6 C px
82 -2.038665 3 C py 76 -1.916598 3 C s
54 -1.873208 2 C pz 195 1.855839 9 H s
Vector 79 Occ=0.000000D+00 E= 3.155132D-01
MO Center= -1.0D-01, 1.4D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.453144 2 C s 129 -2.443590 6 C s
52 2.367624 2 C px 205 -1.834559 10 H s
195 1.813494 9 H s 185 -1.747050 8 H s
215 1.749527 11 H s 131 1.491503 6 C py
130 1.386944 6 C px 132 1.338249 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273700D-01
MO Center= 2.2D-01, -3.2D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.961512 2 C s 129 -5.562621 6 C s
82 2.985537 3 C py 81 2.387561 3 C px
109 2.266680 5 H s 99 -2.254487 4 H s
131 -2.262325 6 C py 22 -2.084995 1 Cl s
205 2.092954 10 H s 83 -2.005415 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.273952D-01
MO Center= 2.4D-02, -1.5D-02, -3.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 8.679701 7 Cl s 22 8.564748 1 Cl s
80 -5.638295 3 C s 129 -4.644514 6 C s
51 -4.345856 2 C s 131 4.299161 6 C py
52 -4.129083 2 C px 47 -3.200805 2 C s
125 -3.191508 6 C s 195 -2.783843 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403224D-01
MO Center= -2.0D-01, 3.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.496407 3 C s 129 -13.391189 6 C s
51 -13.253505 2 C s 166 5.061160 7 Cl s
22 4.623883 1 Cl s 130 2.628159 6 C px
53 -2.056413 2 C py 52 -1.899138 2 C px
109 -1.763180 5 H s 167 -1.693860 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421827D-01
MO Center= -1.9D-01, 2.2D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.526347 6 C s 47 -6.439018 2 C s
22 5.883625 1 Cl s 166 -5.507637 7 Cl s
82 3.967778 3 C py 81 3.531230 3 C px
131 -3.390855 6 C py 54 2.851868 2 C pz
99 -2.786685 4 H s 109 2.657486 5 H s
Vector 84 Occ=0.000000D+00 E= 3.862769D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.165177 3 C s 129 -7.455492 6 C s
51 -7.376566 2 C s 76 4.301789 3 C s
22 -3.902482 1 Cl s 166 -3.896465 7 Cl s
205 2.841060 10 H s 195 2.811673 9 H s
82 -2.637222 3 C py 54 -2.538450 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902266D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.203307 6 C s 47 7.142692 2 C s
51 4.204135 2 C s 129 -4.088327 6 C s
204 3.990714 10 H s 194 -3.962338 9 H s
6 -2.660881 1 Cl s 150 2.649269 7 Cl s
132 -2.435884 6 C pz 52 -2.324012 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950799D-01
MO Center= 1.7D-02, -8.4D-03, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.624030 3 C s 129 -9.285683 6 C s
51 -9.210619 2 C s 125 -6.748939 6 C s
47 -6.701415 2 C s 76 4.556151 3 C s
130 3.340147 6 C px 166 3.118551 7 Cl s
22 3.067962 1 Cl s 53 -2.954013 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005051D-01
MO Center= -7.8D-02, 8.5D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.275564 1 Cl s 166 -5.247260 7 Cl s
47 -4.419958 2 C s 125 4.357279 6 C s
131 -3.938619 6 C py 6 -3.070959 1 Cl s
150 3.043720 7 Cl s 52 -2.845237 2 C px
54 2.767107 2 C pz 194 -2.261405 9 H s
Vector 88 Occ=0.000000D+00 E= 4.077196D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.495040 3 C s 47 -3.291168 2 C s
125 -3.281835 6 C s 76 -2.996432 3 C s
78 -2.644943 3 C py 99 -2.627521 4 H s
109 -2.619397 5 H s 77 1.932643 3 C px
214 1.712231 11 H s 79 -1.699250 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.273281D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.525110 6 C s 51 6.444235 2 C s
52 5.071292 2 C px 131 5.069292 6 C py
82 -4.209141 3 C py 98 3.945056 4 H s
108 -3.963089 5 H s 83 3.187924 3 C pz
79 3.003740 3 C pz 81 -2.965834 3 C px
Vector 90 Occ=0.000000D+00 E= 4.292276D-01
MO Center= -3.1D-01, 4.1D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.225672 1 Cl s 166 8.245545 7 Cl s
47 6.190233 2 C s 125 6.159956 6 C s
80 -5.246812 3 C s 6 -3.894345 1 Cl s
150 -3.879355 7 Cl s 54 2.855316 2 C pz
82 2.765610 3 C py 131 2.436311 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323711D-01
MO Center= 9.8D-02, -1.3D-01, -8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.069063 3 C s 51 15.395545 2 C s
129 15.404331 6 C s 47 6.689991 2 C s
125 6.659611 6 C s 6 -5.409046 1 Cl s
76 -5.413157 3 C s 150 -5.423668 7 Cl s
184 -3.407651 8 H s 214 -3.402209 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668276D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.562109 6 C s 47 6.500579 2 C s
6 5.284929 1 Cl s 150 -5.288518 7 Cl s
77 5.084745 3 C px 51 -4.750897 2 C s
130 -4.686348 6 C px 129 4.605517 6 C s
83 -4.346084 3 C pz 22 -4.233393 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.779374D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.748169 3 C s 76 19.662293 3 C s
51 -16.118413 2 C s 129 -15.188086 6 C s
47 -8.251248 2 C s 125 -7.908389 6 C s
108 -6.747206 5 H s 98 -6.669259 4 H s
72 -4.158238 3 C s 82 -4.039393 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832456D-01
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.781683 6 C s 51 35.375466 2 C s
22 -10.189166 1 Cl s 166 10.065632 7 Cl s
125 -9.782014 6 C s 47 9.563953 2 C s
52 8.080948 2 C px 184 -6.608391 8 H s
214 6.585116 11 H s 82 5.653927 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123111D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.938800 6 C s 51 -11.701216 2 C s
166 11.491871 7 Cl s 22 11.409340 1 Cl s
80 -8.917271 3 C s 54 3.824113 2 C pz
131 3.697095 6 C py 214 3.527444 11 H s
184 3.507526 8 H s 150 -2.971069 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240470D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.568102 2 C s 129 -20.361189 6 C s
47 -10.398583 2 C s 125 10.410680 6 C s
22 -5.754995 1 Cl s 166 5.700821 7 Cl s
81 5.139009 3 C px 77 -4.201849 3 C px
130 3.825890 6 C px 53 3.301877 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469628D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.899017 3 C s 126 2.713158 6 C px
125 -2.656050 6 C s 47 -2.642244 2 C s
150 -2.237587 7 Cl s 6 -2.208017 1 Cl s
50 -1.950313 2 C pz 72 -1.938440 3 C s
49 -1.793690 2 C py 98 -1.754593 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552164D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.539447 6 C s 51 17.224190 2 C s
22 -7.851009 1 Cl s 166 7.836602 7 Cl s
81 3.139607 3 C px 79 -2.568274 3 C pz
83 2.410703 3 C pz 6 2.371022 1 Cl s
150 -2.364547 7 Cl s 53 2.292164 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670802D-01
MO Center= -1.3D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.436297 3 C s 51 -18.414180 2 C s
129 -18.240747 6 C s 76 -10.661327 3 C s
82 -3.585665 3 C py 130 3.511831 6 C px
125 3.185162 6 C s 47 3.106396 2 C s
81 2.600890 3 C px 72 2.408839 3 C s
Vector 100 Occ=0.000000D+00 E= 5.914480D-01
MO Center= -5.5D-02, 6.7D-02, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.852817 2 C s 129 -4.679153 6 C s
47 -3.402317 2 C s 125 3.373990 6 C s
79 -2.230389 3 C pz 52 1.876511 2 C px
131 1.537173 6 C py 22 -1.422227 1 Cl s
166 1.409083 7 Cl s 127 -1.301632 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231758D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.206252 2 C s 129 -5.146983 6 C s
47 -2.437046 2 C s 125 2.355925 6 C s
48 -2.047180 2 C px 150 1.513625 7 Cl s
6 -1.480170 1 Cl s 43 1.420841 2 C s
121 -1.403090 6 C s 127 -1.400898 6 C py
Vector 102 Occ=0.000000D+00 E= 6.389633D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.524061 3 C s 47 -9.507075 2 C s
125 -9.536489 6 C s 51 8.063569 2 C s
129 8.081851 6 C s 80 -7.417957 3 C s
6 3.872706 1 Cl s 150 3.870874 7 Cl s
72 -3.621332 3 C s 22 -3.365672 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803463D-01
MO Center= 4.8D-02, -6.8D-02, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.568630 2 C s 129 -11.554648 6 C s
47 -10.400462 2 C s 125 10.388267 6 C s
6 6.634446 1 Cl s 150 -6.604570 7 Cl s
22 -4.261561 1 Cl s 166 4.256996 7 Cl s
43 2.657617 2 C s 121 -2.652902 6 C s
Vector 104 Occ=0.000000D+00 E= 6.987909D-01
MO Center= 3.5D-02, -4.4D-02, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.228769 3 C s 6 -6.720321 1 Cl s
150 -6.750433 7 Cl s 72 -4.801916 3 C s
129 -4.486904 6 C s 51 -4.450869 2 C s
47 -3.989512 2 C s 125 -3.948698 6 C s
22 3.660308 1 Cl s 166 3.677375 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852720D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.693215 6 C s 47 5.657469 2 C s
6 -4.704185 1 Cl s 150 4.701742 7 Cl s
83 -3.098243 3 C pz 126 2.228073 6 C px
82 2.191854 3 C py 48 2.147291 2 C px
49 2.105933 2 C py 127 2.000906 6 C py
Vector 106 Occ=0.000000D+00 E= 8.083203D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.371461 3 C s 47 -6.123751 2 C s
125 -6.030937 6 C s 78 -2.520218 3 C py
126 2.184612 6 C px 77 1.841431 3 C px
79 -1.627478 3 C pz 52 1.616288 2 C px
6 1.543016 1 Cl s 49 -1.461930 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367135D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.027717 6 C s 51 5.989935 2 C s
125 -5.715206 6 C s 47 5.670710 2 C s
6 -3.431928 1 Cl s 150 3.417853 7 Cl s
52 2.738545 2 C px 184 -1.894058 8 H s
214 1.898456 11 H s 131 1.749833 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438376D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.259597 3 C s 125 -5.452602 6 C s
47 -5.387718 2 C s 150 2.719317 7 Cl s
6 2.670132 1 Cl s 51 2.404538 2 C s
72 -2.375211 3 C s 78 -2.295949 3 C py
129 2.302595 6 C s 48 -2.219964 2 C px
Vector 109 Occ=0.000000D+00 E= 8.682809D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.800023 2 C px 127 3.614143 6 C py
125 -3.195905 6 C s 47 3.178551 2 C s
51 2.937678 2 C s 129 -2.947077 6 C s
77 -2.293255 3 C px 193 2.255812 9 H s
203 -2.259642 10 H s 78 -2.175737 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891815D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.630985 3 C s 47 -3.584576 2 C s
125 -3.602366 6 C s 76 3.343507 3 C s
51 -2.794593 2 C s 129 -2.753310 6 C s
128 1.957516 6 C pz 49 1.928379 2 C py
72 -1.620171 3 C s 22 -1.375277 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.493679D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.818679 6 C s 47 -3.799279 2 C s
6 3.771594 1 Cl s 150 3.780291 7 Cl s
128 -2.422494 6 C pz 50 2.049422 2 C pz
121 1.399291 6 C s 43 1.391472 2 C s
78 1.375568 3 C py 61 1.350132 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.657936D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.728313 6 C py 47 3.604599 2 C s
125 -3.568015 6 C s 48 3.066062 2 C px
51 2.915924 2 C s 129 -2.923214 6 C s
6 -2.784341 1 Cl s 150 2.764721 7 Cl s
50 -2.132074 2 C pz 77 -2.132645 3 C px
Vector 113 Occ=0.000000D+00 E= 9.870083D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.136502 6 C s 51 3.119571 2 C s
77 2.490471 3 C px 128 2.368748 6 C pz
78 2.124861 3 C py 22 -2.108900 1 Cl s
166 2.106369 7 Cl s 50 1.864289 2 C pz
183 -1.658263 8 H s 213 1.656494 11 H s
Vector 114 Occ=0.000000D+00 E= 9.977787D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.748563 6 C s 51 7.702028 2 C s
79 -5.935052 3 C pz 128 3.992880 6 C pz
78 3.473768 3 C py 49 -2.655847 2 C py
81 2.638767 3 C px 50 2.535753 2 C pz
98 -2.525202 4 H s 108 2.507061 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004113D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.179637 3 C s 125 4.763475 6 C s
47 4.718908 2 C s 6 -3.554129 1 Cl s
150 -3.565185 7 Cl s 76 -2.155432 3 C s
121 -1.859947 6 C s 43 -1.838775 2 C s
61 -1.823692 2 C dxx 127 -1.634802 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014679D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.128813 2 C s 129 6.125053 6 C s
76 -5.829541 3 C s 80 -5.801842 3 C s
47 5.021212 2 C s 125 5.005076 6 C s
78 2.416594 3 C py 22 -2.129170 1 Cl s
48 2.130926 2 C px 166 -2.130900 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076377D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.253703 6 C s 47 6.148727 2 C s
80 -4.013686 3 C s 76 -3.838500 3 C s
126 -2.929412 6 C px 50 2.883717 2 C pz
22 2.163226 1 Cl s 166 2.135577 7 Cl s
72 -1.858157 3 C s 61 -1.752082 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080367D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.634015 2 C s 125 -6.565849 6 C s
77 2.594549 3 C px 51 2.372451 2 C s
129 -2.362834 6 C s 126 2.302508 6 C px
65 2.235573 2 C dyz 131 2.106940 6 C py
52 1.982470 2 C px 48 1.962234 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099173D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.437868 2 C s 125 -7.420494 6 C s
43 -3.011905 2 C s 121 3.010711 6 C s
131 2.586248 6 C py 48 2.523182 2 C px
64 -2.509739 2 C dyy 52 2.406426 2 C px
126 2.126991 6 C px 194 2.111062 9 H s
Vector 120 Occ=0.000000D+00 E= 1.114136D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.733436 3 C s 126 3.387724 6 C px
95 2.944748 3 C dzz 22 -2.603844 1 Cl s
49 -2.605081 2 C py 166 -2.613707 7 Cl s
93 2.254321 3 C dyy 90 2.152336 3 C dxx
50 -1.943012 2 C pz 97 -1.782736 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119987D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.812215 3 C s 78 -3.205227 3 C py
76 2.693924 3 C s 63 -2.329488 2 C dxz
77 2.334041 3 C px 79 -2.068863 3 C pz
139 -1.944486 6 C dxx 150 -1.893857 7 Cl s
6 -1.874426 1 Cl s 43 -1.853520 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141834D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.878834 2 C s 129 -7.845402 6 C s
6 -3.436679 1 Cl s 150 3.427319 7 Cl s
126 -3.350258 6 C px 50 -2.893574 2 C pz
49 -1.983114 2 C py 130 1.934196 6 C px
83 1.857046 3 C pz 52 1.713258 2 C px
Vector 123 Occ=0.000000D+00 E= 1.198294D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.789232 2 C s 129 -5.688373 6 C s
79 -2.381132 3 C pz 125 -1.974248 6 C s
47 1.753039 2 C s 77 -1.576928 3 C px
81 1.511152 3 C px 48 1.470858 2 C px
203 -1.362256 10 H s 126 1.345384 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205346D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.808722 3 C s 47 5.323559 2 C s
125 5.246052 6 C s 129 -3.838166 6 C s
51 -3.673106 2 C s 61 -3.577631 2 C dxx
43 -3.373469 2 C s 121 -3.316181 6 C s
139 -3.214210 6 C dxx 94 2.908690 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213017D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.159565 6 C s 51 5.110308 2 C s
77 3.574034 3 C px 48 2.362785 2 C px
6 -2.207180 1 Cl s 126 2.214007 6 C px
150 2.203219 7 Cl s 63 2.173423 2 C dxz
47 1.887321 2 C s 139 -1.858981 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275460D+00
MO Center= -4.5D-01, 7.2D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.813848 3 C s 76 3.331391 3 C s
125 -2.874238 6 C s 98 -2.628903 4 H s
47 -2.370807 2 C s 126 2.259977 6 C px
108 -2.158081 5 H s 140 2.120698 6 C dxy
166 -2.103439 7 Cl s 22 -2.005504 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276108D+00
MO Center= -7.1D-01, 8.7D-01, 6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.286721 2 C s 108 3.062128 5 H s
125 -2.852623 6 C s 98 -2.648934 4 H s
82 2.537761 3 C py 79 -2.084694 3 C pz
81 2.090514 3 C px 43 -1.965503 2 C s
62 -1.936505 2 C dxy 121 1.712969 6 C s
Vector 128 Occ=0.000000D+00 E= 1.278690D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.355024 6 C s 51 5.293971 2 C s
214 -3.040882 11 H s 184 -3.014882 8 H s
213 -2.446134 11 H s 183 -2.428630 8 H s
166 -2.199927 7 Cl s 22 -2.152033 1 Cl s
128 -1.900429 6 C pz 190 -1.872103 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315587D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.964090 6 C s 51 14.514334 2 C s
47 -9.533153 2 C s 125 9.552532 6 C s
52 4.121563 2 C px 166 3.700070 7 Cl s
22 -3.630375 1 Cl s 130 3.627507 6 C px
49 -3.510156 2 C py 121 -3.484478 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318468D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.999343 3 C s 51 -13.983146 2 C s
129 -13.479452 6 C s 72 3.239325 3 C s
43 -2.542697 2 C s 121 -2.427820 6 C s
76 -2.211696 3 C s 93 2.190390 3 C dyy
22 2.034836 1 Cl s 82 -2.034198 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347949D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.495228 2 C s 129 -8.522864 6 C s
47 6.707648 2 C s 125 -6.727607 6 C s
22 -3.173607 1 Cl s 166 3.187095 7 Cl s
97 2.897726 4 H s 107 -2.889826 5 H s
79 2.137989 3 C pz 204 2.116645 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377024D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.863576 3 C s 47 -12.527766 2 C s
125 -12.522820 6 C s 80 8.381334 3 C s
72 -8.093474 3 C s 95 -6.247587 3 C dzz
93 -6.159461 3 C dyy 90 -5.782295 3 C dxx
43 3.743824 2 C s 51 -3.735908 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409935D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.948732 3 C s 47 3.333801 2 C s
125 3.179765 6 C s 64 -2.650233 2 C dyy
141 2.247765 6 C dxz 92 2.231047 3 C dxz
93 -2.241564 3 C dyy 94 -2.124591 3 C dyz
6 -2.020839 1 Cl s 150 -1.994871 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412374D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.326682 2 C s 129 -14.395921 6 C s
22 -3.858717 1 Cl s 166 3.872211 7 Cl s
107 3.373927 5 H s 97 -3.348390 4 H s
125 -3.168966 6 C s 47 3.059100 2 C s
214 2.925212 11 H s 184 -2.881772 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458465D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.409376 3 C s 76 7.920609 3 C s
51 6.496024 2 C s 129 6.424519 6 C s
95 -3.065859 3 C dzz 72 -2.994025 3 C s
64 2.843035 2 C dyy 43 2.747349 2 C s
141 -2.754281 6 C dxz 121 2.703663 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473761D+00
MO Center= -9.5D-02, 1.3D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.671874 2 C s 125 -8.604757 6 C s
61 -4.224786 2 C dxx 43 -3.390022 2 C s
121 3.400868 6 C s 193 3.357149 9 H s
203 -3.366271 10 H s 6 3.086192 1 Cl s
150 -3.097770 7 Cl s 142 3.071797 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.500651D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.401197 3 C s 80 -8.977839 3 C s
72 -6.405767 3 C s 125 -5.886124 6 C s
47 -5.793286 2 C s 93 -4.040668 3 C dyy
95 -3.844761 3 C dzz 78 -3.738924 3 C py
97 3.581741 4 H s 107 3.593451 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623641D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.234846 1 Cl s 150 12.252568 7 Cl s
22 -7.810671 1 Cl s 166 -7.820260 7 Cl s
80 4.625776 3 C s 51 4.217423 2 C s
129 4.226802 6 C s 37 -3.831498 1 Cl dzz
179 -3.794955 7 Cl dyy 181 -3.777837 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651771D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.812637 1 Cl s 150 -11.796136 7 Cl s
47 -5.521508 2 C s 125 5.529545 6 C s
22 -5.120856 1 Cl s 166 5.113094 7 Cl s
51 4.411925 2 C s 129 -4.391817 6 C s
37 -3.573620 1 Cl dzz 179 3.542238 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113149D+00
MO Center= 2.8D-01, -2.9D-01, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.429377 1 Cl py 125 -1.346116 6 C s
47 1.283838 2 C s 14 -1.266421 1 Cl py
162 -1.220098 7 Cl pz 159 1.086965 7 Cl pz
160 0.976256 7 Cl px 215 -0.933532 11 H s
20 -0.925659 1 Cl py 185 0.864846 8 H s
Vector 141 Occ=0.000000D+00 E= 2.115929D+00
MO Center= 1.1D-01, -2.4D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.920498 3 C s 17 -1.389089 1 Cl py
162 -1.283366 7 Cl pz 14 1.222959 1 Cl py
76 1.221798 3 C s 159 1.114994 7 Cl pz
16 0.849987 1 Cl px 20 0.830655 1 Cl py
185 -0.830935 8 H s 165 0.818774 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152664D+00
MO Center= 1.9D-01, -2.8D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.729389 3 C s 166 -2.490754 7 Cl s
22 -2.445916 1 Cl s 76 -1.598249 3 C s
54 -1.213185 2 C pz 160 -1.137625 7 Cl px
82 -0.986928 3 C py 157 0.988998 7 Cl px
16 0.902676 1 Cl px 72 0.878809 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154202D+00
MO Center= 2.3D-01, -2.9D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.937886 2 C s 129 -2.935342 6 C s
16 -1.458560 1 Cl px 185 -1.407726 8 H s
215 1.398415 11 H s 13 1.259626 1 Cl px
22 -1.161463 1 Cl s 161 -1.121981 7 Cl py
166 1.097414 7 Cl s 19 0.972129 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.181596D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.311765 3 C s 129 -1.996742 6 C s
51 -1.986605 2 C s 22 -1.126658 1 Cl s
166 -1.131304 7 Cl s 125 -0.966345 6 C s
16 0.953795 1 Cl px 47 -0.941873 2 C s
76 -0.839129 3 C s 195 0.810453 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202213D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.181485 2 C s 129 -2.146069 6 C s
83 -1.264882 3 C pz 82 1.194817 3 C py
125 0.976725 6 C s 47 -0.951504 2 C s
99 -0.901452 4 H s 109 0.904313 5 H s
108 0.866497 5 H s 98 -0.861765 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229279D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.740205 2 C s 125 -2.751228 6 C s
6 -1.116115 1 Cl s 150 1.108839 7 Cl s
43 -1.001564 2 C s 121 1.000930 6 C s
27 -0.914273 1 Cl dxy 171 0.871163 7 Cl dxy
61 -0.810825 2 C dxx 172 0.814654 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235701D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.368551 1 Cl pz 125 1.320214 6 C s
76 -1.306427 3 C s 47 1.270005 2 C s
161 1.190598 7 Cl py 15 -0.999341 1 Cl pz
158 -0.879204 7 Cl py 72 0.783893 3 C s
162 -0.703662 7 Cl pz 21 -0.688203 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245793D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.366257 3 C s 76 8.041871 3 C s
47 -4.215675 2 C s 125 -4.178078 6 C s
51 -3.950115 2 C s 129 -3.961303 6 C s
72 -2.307625 3 C s 93 -1.333478 3 C dyy
126 1.296073 6 C px 95 -1.247122 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285215D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.980883 2 C s 129 -2.976596 6 C s
22 -1.733394 1 Cl s 166 1.729724 7 Cl s
131 1.357299 6 C py 18 1.346455 1 Cl pz
52 1.117086 2 C px 15 -0.988739 1 Cl pz
174 0.857837 7 Cl dyz 161 -0.849669 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321213D+00
MO Center= 1.1D-01, -1.4D-01, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.439677 2 C s 129 -2.442859 6 C s
82 1.144740 3 C py 83 -1.144232 3 C pz
125 1.141645 6 C s 47 -1.124658 2 C s
99 -0.948154 4 H s 109 0.950619 5 H s
30 0.926749 1 Cl dyz 183 0.845147 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353497D+00
MO Center= 1.7D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.253296 6 C s 51 3.185505 2 C s
52 1.997940 2 C px 132 1.452781 6 C pz
131 1.240710 6 C py 185 -1.128522 8 H s
215 1.133566 11 H s 214 1.063853 11 H s
184 -1.053364 8 H s 28 1.020301 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361915D+00
MO Center= 1.2D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.705907 3 C s 80 2.793918 3 C s
51 -2.615087 2 C s 129 -2.569904 6 C s
72 -2.261750 3 C s 47 -2.138329 2 C s
125 -2.129875 6 C s 78 -1.632784 3 C py
95 -1.411840 3 C dzz 93 -1.328958 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408243D+00
MO Center= 4.4D-02, -5.7D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.956133 3 C s 51 -3.608463 2 C s
129 -3.591391 6 C s 76 -1.611020 3 C s
125 1.505728 6 C s 47 1.486549 2 C s
6 -1.258513 1 Cl s 150 -1.258458 7 Cl s
34 -1.006247 1 Cl dxz 28 0.986740 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529028D+00
MO Center= 3.0D-02, -5.8D-02, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.196762 1 Cl s 150 -4.137335 7 Cl s
51 -2.996724 2 C s 129 2.947409 6 C s
47 -2.869070 2 C s 125 2.841030 6 C s
50 1.846242 2 C pz 185 1.429254 8 H s
215 -1.425185 11 H s 127 -1.415873 6 C py
Vector 155 Occ=0.000000D+00 E= 2.541967D+00
MO Center= 1.2D-01, -1.5D-01, -8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.585523 7 Cl s 6 4.524873 1 Cl s
76 -3.666840 3 C s 129 -2.923623 6 C s
51 -2.879183 2 C s 50 1.772718 2 C pz
22 1.425345 1 Cl s 166 1.430585 7 Cl s
127 1.380257 6 C py 35 -1.232303 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589524D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.520601 2 C s 125 -4.522420 6 C s
6 -2.843329 1 Cl s 150 2.839616 7 Cl s
213 2.397878 11 H s 183 -2.378423 8 H s
78 1.443557 3 C py 79 -1.335934 3 C pz
193 -1.276092 9 H s 203 1.203994 10 H s
Vector 157 Occ=0.000000D+00 E= 2.604017D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.557292 3 C s 203 3.088535 10 H s
193 3.064501 9 H s 80 -1.772978 3 C s
48 1.412636 2 C px 72 -1.183540 3 C s
199 1.117185 9 H px 52 -1.096440 2 C px
125 -1.073725 6 C s 127 -1.057023 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658265D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.419565 3 C s 51 -5.684572 2 C s
129 -5.676091 6 C s 76 -4.945233 3 C s
97 3.111581 4 H s 107 3.116074 5 H s
47 3.037025 2 C s 125 3.042406 6 C s
183 -2.525709 8 H s 213 -2.525833 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711776D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.655569 2 C s 129 -6.651155 6 C s
125 -2.739043 6 C s 193 2.729505 9 H s
47 2.704558 2 C s 203 -2.715614 10 H s
48 2.352701 2 C px 97 -2.276971 4 H s
107 2.284904 5 H s 22 -2.017205 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770542D+00
MO Center= -4.2D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.580310 6 C s 51 2.228197 2 C s
47 -2.149547 2 C s 183 2.016683 8 H s
125 -1.873626 6 C s 213 1.876643 11 H s
97 1.446030 4 H s 107 1.364620 5 H s
80 1.351381 3 C s 203 1.311512 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772546D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.953478 2 C s 129 -2.699747 6 C s
125 -2.355889 6 C s 47 2.126727 2 C s
6 -1.964029 1 Cl s 150 1.962481 7 Cl s
48 1.340681 2 C px 79 -1.308517 3 C pz
213 1.281673 11 H s 183 -1.076916 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793190D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.205326 2 C s 129 -3.196004 6 C s
193 3.121597 9 H s 203 -3.123540 10 H s
48 2.948651 2 C px 97 2.650719 4 H s
107 -2.630793 5 H s 127 2.476946 6 C py
47 2.349940 2 C s 125 -2.353457 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900985D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.271444 3 C s 193 -2.060280 9 H s
203 -2.065342 10 H s 47 1.989224 2 C s
125 1.986113 6 C s 51 -1.534051 2 C s
129 -1.538040 6 C s 213 -0.738950 11 H s
183 -0.730538 8 H s 98 -0.668207 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061623D+00
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.200643 8 H s 213 2.208285 11 H s
76 -1.801068 3 C s 128 1.214446 6 C pz
141 1.051056 6 C dxz 51 1.003180 2 C s
129 1.008171 6 C s 49 0.926988 2 C py
62 0.863872 2 C dxy 64 -0.813432 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066066D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.072023 9 H s 203 2.073655 10 H s
97 2.059522 4 H s 107 -2.060460 5 H s
79 1.936056 3 C pz 48 -1.465365 2 C px
125 1.425816 6 C s 47 -1.409239 2 C s
128 -1.393593 6 C pz 78 -1.285584 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133459D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.096779 3 C s 125 -3.606574 6 C s
47 -3.580049 2 C s 80 3.267084 3 C s
51 -2.026535 2 C s 129 -1.999143 6 C s
78 -1.556349 3 C py 107 1.504586 5 H s
97 1.489644 4 H s 126 1.358008 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147479D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.576927 2 C pz 47 1.452721 2 C s
125 -1.402940 6 C s 77 1.303143 3 C px
126 1.203092 6 C px 82 -1.110703 3 C py
81 -1.027707 3 C px 128 0.960681 6 C pz
78 0.948832 3 C py 131 0.913754 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173300D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.849555 6 C py 77 -1.444127 3 C px
18 -1.418353 1 Cl pz 50 -1.363273 2 C pz
79 -1.350208 3 C pz 97 -1.305603 4 H s
49 -1.292863 2 C py 107 1.296647 5 H s
6 -1.278406 1 Cl s 150 1.269481 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195489D+00
MO Center= -2.0D-01, 2.8D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.772728 3 C s 51 -2.121033 2 C s
129 -2.126212 6 C s 50 -1.728549 2 C pz
80 1.602902 3 C s 46 -1.547691 2 C pz
18 -1.421839 1 Cl pz 124 1.244916 6 C pz
121 -1.206312 6 C s 43 -1.194013 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254631D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.103523 2 C s 125 -4.092797 6 C s
193 2.584146 9 H s 203 -2.591862 10 H s
43 -2.562987 2 C s 121 2.559029 6 C s
61 -2.143477 2 C dxx 183 2.018482 8 H s
213 -2.008159 11 H s 126 1.880339 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275744D+00
MO Center= -2.7D-01, 3.6D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.059617 3 C s 125 -2.359259 6 C s
47 -2.323143 2 C s 129 2.077526 6 C s
51 2.046835 2 C s 80 -1.942646 3 C s
78 -1.475738 3 C py 193 1.335974 9 H s
203 1.319738 10 H s 62 -1.209570 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306907D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.818523 3 C s 51 -3.089212 2 C s
129 -2.970181 6 C s 126 -1.325459 6 C px
72 -1.096426 3 C s 62 1.074455 2 C dxy
94 -1.004849 3 C dyz 48 0.966766 2 C px
76 -0.905439 3 C s 90 -0.873869 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310130D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.327981 6 C s 51 2.133919 2 C s
47 -1.842240 2 C s 125 1.839524 6 C s
43 1.010676 2 C s 121 -0.992360 6 C s
65 -0.981132 2 C dyz 137 -0.920927 6 C dyz
140 -0.887671 6 C dxy 144 -0.860125 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348843D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.980391 2 C s 129 -3.957669 6 C s
79 -2.190873 3 C pz 49 -1.601404 2 C py
62 -1.575848 2 C dxy 183 -1.444200 8 H s
213 1.441156 11 H s 78 1.290261 3 C py
193 -1.229073 9 H s 203 1.230546 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391533D+00
MO Center= -6.4D-01, 8.6D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.894897 2 C s 129 -3.862322 6 C s
77 -3.598369 3 C px 125 3.002626 6 C s
47 -2.952026 2 C s 81 2.004391 3 C px
79 -1.789432 3 C pz 49 -1.614566 2 C py
193 1.514082 9 H s 203 -1.457901 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394677D+00
MO Center= -4.5D-01, 6.4D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.180176 6 C s 51 3.113360 2 C s
213 2.537560 11 H s 183 -2.480640 8 H s
107 1.867872 5 H s 48 1.829200 2 C px
97 -1.828172 4 H s 128 1.829137 6 C pz
124 1.743130 6 C pz 78 1.665189 3 C py
Vector 177 Occ=0.000000D+00 E= 3.396865D+00
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.191419 8 H s 213 2.129764 11 H s
80 1.952255 3 C s 72 -1.661050 3 C s
49 1.633933 2 C py 92 -1.606873 3 C dxz
129 -1.586940 6 C s 97 1.563159 4 H s
107 1.534227 5 H s 51 -1.526051 2 C s
Vector 178 Occ=0.000000D+00 E= 3.412556D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.114238 3 C s 80 1.833572 3 C s
47 -1.808264 2 C s 125 -1.737592 6 C s
94 1.557667 3 C dyz 126 1.523337 6 C px
92 1.481737 3 C dxz 50 -1.142919 2 C pz
65 -1.109024 2 C dyz 78 -1.085174 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488447D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.639267 3 C s 72 2.516010 3 C s
97 -2.484831 4 H s 107 -2.468466 5 H s
47 -2.165442 2 C s 125 -2.156225 6 C s
126 1.916176 6 C px 92 -1.814514 3 C dxz
93 1.779400 3 C dyy 193 -1.700388 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503336D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.774588 3 C dxy 85 -1.408342 3 C dxy
80 1.273755 3 C s 63 1.223764 2 C dxz
140 1.058489 6 C dxy 94 -0.911037 3 C dyz
92 0.897849 3 C dxz 97 0.876724 4 H s
107 0.860719 5 H s 88 0.805271 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556441D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.592807 4 H s 107 -3.597492 5 H s
51 3.491308 2 C s 129 -3.490159 6 C s
75 2.398773 3 C pz 47 -2.348108 2 C s
125 2.352958 6 C s 92 -2.099159 3 C dxz
93 -1.880847 3 C dyy 79 1.852444 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578846D+00
MO Center= -2.6D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.690554 2 C s 129 -2.643989 6 C s
47 -2.048429 2 C s 125 1.876911 6 C s
63 -1.652937 2 C dxz 143 1.510597 6 C dyz
203 -1.483020 10 H s 141 1.353805 6 C dxz
140 1.245497 6 C dxy 193 1.090277 9 H s
Vector 183 Occ=0.000000D+00 E= 3.584496D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.754139 9 H s 203 2.566974 10 H s
95 -2.410481 3 C dzz 76 2.170596 3 C s
61 -2.056880 2 C dxx 94 1.977909 3 C dyz
72 -1.894766 3 C s 213 -1.827738 11 H s
183 -1.687643 8 H s 141 -1.595302 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677373D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.500519 3 C s 51 -4.753727 2 C s
129 -4.732662 6 C s 98 -1.143032 4 H s
108 -1.141391 5 H s 122 -1.088065 6 C px
130 1.001776 6 C px 91 -0.981209 3 C dxy
203 0.940640 10 H s 193 0.924152 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715876D+00
MO Center= -1.1D-01, 1.5D-01, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.149696 6 C s 51 2.133625 2 C s
48 1.249424 2 C px 52 1.218531 2 C px
125 -1.162052 6 C s 47 1.152093 2 C s
128 1.095860 6 C pz 6 -0.980817 1 Cl s
150 0.980264 7 Cl s 79 -0.966385 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770743D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.096138 3 C s 129 -1.851294 6 C s
51 -1.836034 2 C s 76 1.709174 3 C s
125 -0.956395 6 C s 47 -0.943477 2 C s
57 -0.583455 2 C dxz 48 -0.577794 2 C px
22 0.563332 1 Cl s 166 0.565718 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779603D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.871666 2 C s 125 -0.854753 6 C s
141 -0.688682 6 C dxz 129 0.684857 6 C s
51 -0.671335 2 C s 62 0.638944 2 C dxy
79 -0.531299 3 C pz 140 -0.504796 6 C dxy
183 0.502217 8 H s 213 -0.504351 11 H s
Vector 188 Occ=0.000000D+00 E= 3.826319D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.716413 3 C s 51 -2.784637 2 C s
129 -2.792816 6 C s 76 -1.733398 3 C s
78 1.185248 3 C py 97 -1.186313 4 H s
107 -1.183895 5 H s 72 1.095164 3 C s
108 -0.986878 5 H s 98 -0.977570 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844472D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.354314 3 C pz 193 -1.224709 9 H s
203 1.223993 10 H s 98 1.064350 4 H s
79 1.051651 3 C pz 108 -1.049891 5 H s
78 -1.018983 3 C py 61 0.975163 2 C dxx
43 0.901033 2 C s 121 -0.902045 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879932D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.175113 3 C s 129 -1.931432 6 C s
51 -1.912399 2 C s 82 -0.671271 3 C py
128 0.605834 6 C pz 97 -0.602819 4 H s
107 -0.595795 5 H s 6 -0.592572 1 Cl s
150 -0.594476 7 Cl s 100 -0.586987 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918509D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.953739 2 C s 129 -2.937687 6 C s
79 -1.609745 3 C pz 49 -1.129200 2 C py
6 0.967636 1 Cl s 150 -0.964880 7 Cl s
47 -0.892279 2 C s 125 0.873145 6 C s
81 0.832307 3 C px 126 -0.827016 6 C px
Vector 192 Occ=0.000000D+00 E= 3.944982D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.489498 2 C s 129 -2.451110 6 C s
50 -1.170278 2 C pz 127 0.962033 6 C py
81 0.858308 3 C px 82 0.821194 3 C py
77 -0.782403 3 C px 191 0.660090 8 H pz
130 0.653686 6 C px 98 -0.625706 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948770D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368347 3 C s 50 -1.427214 2 C pz
80 1.256801 3 C s 72 -1.239409 3 C s
125 -1.061575 6 C s 47 -1.055810 2 C s
127 -1.010977 6 C py 6 -0.956971 1 Cl s
150 -0.959950 7 Cl s 126 0.915437 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026372D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.546228 2 C s 129 -3.551359 6 C s
22 -1.225084 1 Cl s 166 1.228814 7 Cl s
77 -1.198631 3 C px 193 -1.201174 9 H s
203 1.201403 10 H s 122 -1.042563 6 C px
81 0.779012 3 C px 209 -0.745114 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048626D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.410158 3 C s 47 -2.896667 2 C s
125 -2.875640 6 C s 80 2.548568 3 C s
78 -1.361938 3 C py 72 -1.236175 3 C s
48 -1.201493 2 C px 126 1.132434 6 C px
51 -1.100696 2 C s 129 -1.053414 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086588D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.476268 2 C s 129 -4.474491 6 C s
22 -2.099299 1 Cl s 166 2.099050 7 Cl s
47 1.678063 2 C s 125 -1.684510 6 C s
6 1.164369 1 Cl s 150 -1.166737 7 Cl s
73 -1.091577 3 C px 184 -1.035834 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133627D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.813616 3 C s 76 2.651968 3 C s
72 -1.416242 3 C s 78 -1.368764 3 C py
95 -1.155362 3 C dzz 77 0.998521 3 C px
61 -0.911464 2 C dxx 79 -0.888399 3 C pz
126 -0.887288 6 C px 47 0.851710 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314338D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.746688 1 Cl s 150 5.768835 7 Cl s
51 4.107768 2 C s 129 4.111352 6 C s
22 -3.987103 1 Cl s 166 -3.994533 7 Cl s
5 2.757305 1 Cl s 149 2.768305 7 Cl s
37 -2.218223 1 Cl dzz 179 -2.169581 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391584D+00
MO Center= 1.9D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.675804 1 Cl s 150 -8.581724 7 Cl s
5 4.709486 1 Cl s 149 -4.659018 7 Cl s
32 -3.247157 1 Cl dxx 35 -3.229202 1 Cl dyy
176 3.205106 7 Cl dxx 181 3.164263 7 Cl dzz
37 -3.148445 1 Cl dzz 179 3.150736 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.404103D+00
MO Center= 1.6D-03, 1.2D-02, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.797164 7 Cl s 6 6.693725 1 Cl s
149 3.578405 7 Cl s 5 3.522099 1 Cl s
176 -2.541238 7 Cl dxx 32 -2.520702 1 Cl dxx
35 -2.516199 1 Cl dyy 181 -2.499325 7 Cl dzz
179 -2.471803 7 Cl dyy 37 -2.361988 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640275D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.575915 6 C s 51 5.533636 2 C s
22 -1.969087 1 Cl s 166 1.973263 7 Cl s
73 1.420611 3 C px 122 1.157717 6 C px
214 1.005303 11 H s 77 0.998224 3 C px
184 -1.000575 8 H s 45 0.992376 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731451D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.575882 3 C s 51 -3.632924 2 C s
129 -3.588358 6 C s 76 -1.821219 3 C s
72 1.435188 3 C s 47 1.371967 2 C s
125 1.376255 6 C s 90 1.163482 3 C dxx
93 0.978667 3 C dyy 45 -0.915772 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857282D+00
MO Center= -3.2D-01, 2.3D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.202998 6 C s 51 2.094769 2 C s
52 1.478096 2 C px 131 1.012880 6 C py
184 -0.946375 8 H s 214 0.896491 11 H s
132 0.843185 6 C pz 183 0.843305 8 H s
213 -0.809022 11 H s 44 -0.716077 2 C px
Vector 204 Occ=0.000000D+00 E= 4.859439D+00
MO Center= -2.6D-01, 5.7D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.812286 3 C s 51 -1.433456 2 C s
76 -1.269585 3 C s 129 -1.236164 6 C s
72 1.143932 3 C s 44 -1.057050 2 C px
203 -0.939211 10 H s 193 -0.920059 9 H s
95 0.907377 3 C dzz 93 0.880986 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.922849D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.347193 2 C s 129 -2.356818 6 C s
82 1.244223 3 C py 75 1.214531 3 C pz
97 1.108236 4 H s 107 -1.108877 5 H s
83 -1.067995 3 C pz 98 -1.049388 4 H s
108 1.048193 5 H s 74 -0.894732 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590133D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.424278 2 C s 125 -6.395503 6 C s
43 4.223274 2 C s 121 -4.183384 6 C s
55 -2.269264 2 C dxx 58 -2.276276 2 C dyy
60 -2.280530 2 C dzz 136 2.261783 6 C dyy
138 2.261567 6 C dzz 133 2.247336 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.597867D+00
MO Center= -3.4D-01, 4.9D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.175674 6 C s 47 4.100129 2 C s
121 4.077783 6 C s 43 4.028179 2 C s
76 3.605548 3 C s 72 3.325175 3 C s
133 -2.023929 6 C dxx 136 -1.997961 6 C dyy
138 -1.993276 6 C dzz 55 -1.975062 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677180D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.727914 3 C s 72 5.017795 3 C s
47 -4.193967 2 C s 125 -4.162425 6 C s
87 -2.773303 3 C dyy 89 -2.778780 3 C dzz
84 -2.742656 3 C dxx 95 -2.640861 3 C dzz
93 -2.580978 3 C dyy 90 -2.503265 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415830D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.819600 7 Cl s 6 3.767085 1 Cl s
149 3.428261 7 Cl s 5 3.380500 1 Cl s
147 -2.238157 7 Cl s 3 -2.207411 1 Cl s
170 -1.869786 7 Cl dxx 173 -1.869737 7 Cl dyy
175 -1.870200 7 Cl dzz 26 -1.842141 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416860D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.808726 1 Cl s 150 -3.756465 7 Cl s
5 3.478835 1 Cl s 149 -3.431674 7 Cl s
3 -2.238253 1 Cl s 147 2.207509 7 Cl s
26 -1.875879 1 Cl dxx 29 -1.877978 1 Cl dyy
31 -1.881723 1 Cl dzz 170 1.851724 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582016D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.106880 1 Cl py 8 2.090185 1 Cl py
156 2.072636 7 Cl pz 153 2.056335 7 Cl pz
14 -1.502227 1 Cl py 159 -1.479165 7 Cl pz
10 -1.208057 1 Cl px 7 -1.198574 1 Cl px
154 -0.983907 7 Cl px 151 -0.976008 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584919D+01
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.342830 1 Cl py 8 2.324750 1 Cl py
156 -1.869099 7 Cl pz 153 -1.854776 7 Cl pz
14 -1.672426 1 Cl py 154 1.427495 7 Cl px
151 1.416392 7 Cl px 159 1.334960 7 Cl pz
157 -1.018378 7 Cl px 17 0.916685 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597527D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.331410 1 Cl px 7 2.316153 1 Cl px
154 1.702684 7 Cl px 151 1.691367 7 Cl px
13 -1.681419 1 Cl px 155 1.601576 7 Cl py
152 1.591213 7 Cl py 157 -1.226551 7 Cl px
158 -1.156303 7 Cl py 129 1.108404 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600782D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.239654 3 C s 10 2.094454 1 Cl px
7 2.081273 1 Cl px 154 -2.051371 7 Cl px
151 -2.038294 7 Cl px 13 -1.512995 1 Cl px
157 1.480079 7 Cl px 155 -1.272589 7 Cl py
152 -1.264673 7 Cl py 11 1.223617 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695619D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.489299 1 Cl pz 12 2.482570 1 Cl pz
152 1.958459 7 Cl py 15 -1.946424 1 Cl pz
155 1.953065 7 Cl py 158 -1.532785 7 Cl py
18 1.463736 1 Cl pz 153 -1.280535 7 Cl pz
156 -1.276970 7 Cl pz 76 -1.242443 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725229D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537432 1 Cl pz 12 2.524904 1 Cl pz
47 -2.190561 2 C s 125 2.190075 6 C s
15 -2.009742 1 Cl pz 152 -1.818501 7 Cl py
155 -1.809222 7 Cl py 18 1.545884 1 Cl pz
158 1.444201 7 Cl py 153 1.429832 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476816D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.939681 3 C s 47 3.934910 2 C s
125 3.947641 6 C s 72 3.788983 3 C s
43 3.312650 2 C s 121 3.317676 6 C s
68 -2.887191 3 C s 39 -2.439698 2 C s
117 -2.444842 6 C s 80 -2.143651 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495178D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.562642 2 C s 125 -7.565480 6 C s
43 3.525399 2 C s 121 -3.522212 6 C s
39 -3.191177 2 C s 117 3.190358 6 C s
61 -2.456389 2 C dxx 142 2.404689 6 C dyy
66 -2.272885 2 C dzz 144 2.246487 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549560D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.710637 3 C s 47 -5.919421 2 C s
125 -5.905580 6 C s 72 3.568994 3 C s
68 -3.505151 3 C s 95 -2.714053 3 C dzz
80 2.648467 3 C s 93 -2.638124 3 C dyy
90 -2.565213 3 C dxx 87 -2.148604 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.412164 7 Cl s 2 1.386445 1 Cl s
147 -1.260027 7 Cl s 3 -1.237074 1 Cl s
145 -1.109806 7 Cl s 1 -1.089594 1 Cl s
150 0.861408 7 Cl s 6 0.845767 1 Cl s
149 0.768742 7 Cl s 5 0.754545 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412229 1 Cl s 146 -1.386511 7 Cl s
3 -1.260352 1 Cl s 147 1.237404 7 Cl s
1 -1.109819 1 Cl s 145 1.089608 7 Cl s
6 0.857076 1 Cl s 150 -0.841429 7 Cl s
5 0.779891 1 Cl s 149 -0.765877 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050109D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565138 6 C s 117 0.455329 6 C s
125 0.058199 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050093D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565138 2 C s 39 0.455328 2 C s
47 0.058121 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044526D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064895 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778053D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609992 7 Cl s 147 0.503247 7 Cl s
146 -0.328086 7 Cl s 145 -0.121799 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777909D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609992 1 Cl s 3 0.503247 1 Cl s
2 -0.328086 1 Cl s 1 -0.121799 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513502D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992561 7 Cl py 153 -0.625811 7 Cl pz
151 -0.372626 7 Cl px 155 0.266511 7 Cl py
156 -0.168035 7 Cl pz 154 -0.100053 7 Cl px
158 0.043462 7 Cl py 159 -0.027388 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513357D+00
MO Center= -9.0D-01, -9.5D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195128 1 Cl pz 12 0.320902 1 Cl pz
7 -0.274933 1 Cl px 8 -0.108377 1 Cl py
10 -0.073821 1 Cl px 15 0.052321 1 Cl pz
11 -0.029100 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505532D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.042704 7 Cl pz 152 0.654983 7 Cl py
156 0.279950 7 Cl pz 155 0.175853 7 Cl py
159 0.045395 7 Cl pz 158 0.028515 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505389D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.997738 1 Cl px 8 -0.702348 1 Cl py
10 0.267876 1 Cl px 11 -0.188572 1 Cl py
9 0.165840 1 Cl pz 12 0.044524 1 Cl pz
13 0.043428 1 Cl px 14 -0.030592 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503944D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173952 7 Cl px 152 0.319004 7 Cl py
154 0.315127 7 Cl px 153 -0.193058 7 Cl pz
155 0.085630 7 Cl py 156 -0.051824 7 Cl pz
157 0.050251 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503801D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005898 1 Cl py 7 0.667431 1 Cl px
11 0.270017 1 Cl py 9 0.244753 1 Cl pz
10 0.179159 1 Cl px 12 0.065699 1 Cl pz
14 0.043074 1 Cl py 13 0.028549 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126834D+00
MO Center= -4.5D-02, 6.9D-02, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.367059 7 Cl s 5 0.365004 1 Cl s
43 0.204615 2 C s 121 0.205431 6 C s
148 -0.200954 7 Cl s 4 -0.199839 1 Cl s
72 0.162464 3 C s 150 0.113661 7 Cl s
6 0.113039 1 Cl s 147 -0.109390 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099868D+00
MO Center= 8.4D-02, -1.2D-01, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449964 1 Cl s 149 -0.448653 7 Cl s
4 -0.246399 1 Cl s 148 0.245679 7 Cl s
43 0.171442 2 C s 121 -0.170371 6 C s
6 0.148521 1 Cl s 150 -0.148121 7 Cl s
3 -0.134176 1 Cl s 147 0.133781 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950841D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341841 1 Cl s 149 0.341323 7 Cl s
72 -0.326478 3 C s 4 -0.185234 1 Cl s
148 -0.184947 7 Cl s 43 -0.149991 2 C s
121 -0.150186 6 C s 6 0.127483 1 Cl s
150 0.127284 7 Cl s 68 0.118569 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006862D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313452 2 C s 121 -0.313462 6 C s
5 -0.258757 1 Cl s 149 0.258928 7 Cl s
4 0.140400 1 Cl s 148 -0.140476 7 Cl s
6 -0.116561 1 Cl s 150 0.116577 7 Cl s
39 -0.102513 2 C s 117 0.102509 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189286D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260111 3 C s 43 -0.215029 2 C s
121 -0.214926 6 C s 5 0.174472 1 Cl s
149 0.174458 7 Cl s 76 0.137561 3 C s
6 0.097810 1 Cl s 150 0.097874 7 Cl s
122 -0.096215 6 C px 4 -0.094927 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167946D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184719 2 C px 80 -0.179469 3 C s
193 -0.144548 9 H s 203 -0.144739 10 H s
40 0.126932 2 C px 123 -0.116633 6 C py
48 0.108305 2 C px 16 0.107107 1 Cl px
74 -0.107585 3 C py 124 -0.107539 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068435D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.168051 3 C pz 18 0.153583 1 Cl pz
51 -0.135160 2 C s 129 0.134656 6 C s
124 -0.131661 6 C pz 45 0.127303 2 C py
160 0.126486 7 Cl px 161 -0.116137 7 Cl py
71 -0.115539 3 C pz 97 0.115887 4 H s
Vector 21 Occ=1.000000D+00 E=-6.663452D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185299 1 Cl pz 162 0.167919 7 Cl pz
73 0.152621 3 C px 123 0.145729 6 C py
161 -0.139899 7 Cl py 45 -0.132891 2 C py
46 -0.129148 2 C pz 122 -0.127955 6 C px
9 -0.117721 1 Cl pz 150 0.115373 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.478961D-01
MO Center= 5.9D-02, -8.1D-02, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263657 1 Cl pz 161 0.245367 7 Cl py
9 -0.166418 1 Cl pz 152 -0.154253 7 Cl py
124 0.150123 6 C pz 46 -0.145189 2 C pz
160 -0.126059 7 Cl px 15 0.122260 1 Cl pz
6 -0.121481 1 Cl s 150 -0.120855 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.249453D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197716 2 C px 16 0.160965 1 Cl px
48 0.156559 2 C px 122 0.156431 6 C px
73 -0.134221 3 C px 193 -0.132056 9 H s
40 0.131193 2 C px 203 0.131827 10 H s
160 0.128179 7 Cl px 124 0.103469 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039144D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203252 7 Cl pz 17 0.184183 1 Cl py
74 -0.146426 3 C py 18 -0.131012 1 Cl pz
153 -0.125576 7 Cl pz 97 -0.122408 4 H s
107 -0.122440 5 H s 78 -0.115804 3 C py
45 0.115076 2 C py 8 -0.112586 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.796109D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.193117 1 Cl pz 75 0.186179 3 C pz
161 -0.184133 7 Cl py 97 -0.171852 4 H s
107 0.171752 5 H s 51 -0.155743 2 C s
129 0.155703 6 C s 79 0.140365 3 C pz
74 -0.139352 3 C py 71 0.128527 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384606D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.432860 3 C s 160 0.380416 7 Cl px
17 -0.287247 1 Cl py 16 -0.246416 1 Cl px
163 0.229497 7 Cl px 151 -0.227128 7 Cl px
8 0.171588 1 Cl py 20 -0.170685 1 Cl py
157 0.170172 7 Cl px 19 -0.153134 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260094D-01
MO Center= 7.1D-02, -1.0D-01, -7.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357007 7 Cl px 17 0.287733 1 Cl py
16 0.242294 1 Cl px 163 0.219510 7 Cl px
151 -0.213161 7 Cl px 20 0.175674 1 Cl py
8 -0.171169 1 Cl py 157 0.160500 7 Cl px
19 0.151288 1 Cl px 7 -0.144691 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031738D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334925 7 Cl pz 16 0.276672 1 Cl px
17 -0.274130 1 Cl py 165 0.211486 7 Cl pz
153 -0.201278 7 Cl pz 161 0.190618 7 Cl py
19 0.177729 1 Cl px 20 -0.166834 1 Cl py
7 -0.165664 1 Cl px 8 0.163287 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517636D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318415 7 Cl pz 80 -0.303169 3 C s
16 0.295859 1 Cl px 17 -0.226120 1 Cl py
165 -0.204811 7 Cl pz 161 -0.197651 7 Cl py
19 0.192436 1 Cl px 153 0.188554 7 Cl pz
7 -0.176092 1 Cl px 20 -0.144776 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.723973D-01
MO Center= -1.3D-02, 1.2D-02, 3.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.848588 2 C s 129 1.846828 6 C s
80 -1.359856 3 C s 22 -1.185003 1 Cl s
166 -1.182899 7 Cl s 47 0.803265 2 C s
125 0.801595 6 C s 54 -0.496320 2 C pz
131 -0.468798 6 C py 21 -0.410665 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.648035D-01
MO Center= 3.1D-04, 7.5D-03, 9.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.212226 6 C s 51 1.202354 2 C s
166 1.065086 7 Cl s 22 -1.058063 1 Cl s
54 -0.512145 2 C pz 25 -0.403528 1 Cl pz
125 -0.390532 6 C s 47 0.386323 2 C s
131 0.382575 6 C py 21 -0.371966 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436143D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.093790 3 C s 76 0.853308 3 C s
185 -0.760056 8 H s 215 -0.761262 11 H s
53 -0.514477 2 C py 195 -0.510439 9 H s
205 -0.512064 10 H s 22 0.487143 1 Cl s
166 0.489250 7 Cl s 131 0.430999 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178390D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.046761 5 H s 99 1.014184 4 H s
129 -0.841474 6 C s 51 0.786944 2 C s
215 0.782834 11 H s 195 -0.772689 9 H s
205 0.747822 10 H s 185 -0.734954 8 H s
83 0.695796 3 C pz 108 -0.420686 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175374D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.729309 3 C s 51 -1.443915 2 C s
129 -1.410208 6 C s 185 1.204109 8 H s
215 1.174002 11 H s 99 -0.752051 4 H s
109 -0.708248 5 H s 76 0.677937 3 C s
205 -0.621295 10 H s 195 -0.589982 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046187D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.504940 6 C py 195 1.467693 9 H s
205 -1.466559 10 H s 99 1.340685 4 H s
109 -1.343096 5 H s 82 -1.183475 3 C py
54 -1.117688 2 C pz 81 -1.072471 3 C px
52 1.014064 2 C px 22 -0.865193 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.600081D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.976913 3 C s 51 -2.210770 2 C s
129 -2.217082 6 C s 195 1.957346 9 H s
205 1.961031 10 H s 99 -1.416945 4 H s
109 -1.416542 5 H s 215 -0.839526 11 H s
185 -0.831863 8 H s 53 -0.819742 2 C py
Vector 37 Occ=0.000000D+00 E=-8.226569D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.116132 3 C s 51 -10.307343 2 C s
129 -10.315308 6 C s 82 -2.983499 3 C py
130 2.880984 6 C px 52 -2.234931 2 C px
81 2.177386 3 C px 53 -2.130317 2 C py
76 2.074803 3 C s 83 -1.914352 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.500115D-02
MO Center= -8.7D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.425851 8 H s 215 -2.426131 11 H s
195 -1.322149 9 H s 205 1.319139 10 H s
99 1.261004 4 H s 109 -1.261213 5 H s
132 -1.062103 6 C pz 54 -1.018723 2 C pz
22 -0.691388 1 Cl s 166 0.682672 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.076741D-02
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.097443 2 C s 129 -5.062809 6 C s
130 2.758473 6 C px 53 2.267376 2 C py
52 1.934737 2 C px 83 1.875241 3 C pz
99 1.625713 4 H s 109 -1.623838 5 H s
22 -1.389679 1 Cl s 166 1.384099 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038577D-02
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.352501 3 C s 22 -2.595949 1 Cl s
166 -2.606221 7 Cl s 129 1.684114 6 C s
51 1.664803 2 C s 54 -1.617094 2 C pz
82 -1.522605 3 C py 131 -1.377355 6 C py
25 -1.199065 1 Cl pz 81 1.117339 3 C px
Vector 41 Occ=0.000000D+00 E=-4.055041D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.666276 2 C s 129 -4.669352 6 C s
22 -2.648895 1 Cl s 166 2.618840 7 Cl s
99 -2.414403 4 H s 109 2.415852 5 H s
131 2.044024 6 C py 185 -2.002612 8 H s
215 2.004822 11 H s 81 -1.981223 3 C px
Vector 42 Occ=0.000000D+00 E=-3.283497D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.898668 3 C s 51 -2.103944 2 C s
129 -1.972878 6 C s 166 -1.633657 7 Cl s
22 -1.602736 1 Cl s 25 -1.353396 1 Cl pz
167 1.322474 7 Cl px 195 0.981220 9 H s
205 0.976200 10 H s 131 -0.776702 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761124D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.661307 3 C s 51 -8.720262 2 C s
129 -8.700679 6 C s 130 3.614142 6 C px
82 -2.533869 3 C py 54 -2.311500 2 C pz
52 -2.167625 2 C px 53 -2.029423 2 C py
81 1.846967 3 C px 76 1.739803 3 C s
Vector 44 Occ=0.000000D+00 E=-2.636506D-02
MO Center= 3.5D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.357282 2 C s 129 -10.387815 6 C s
81 4.623909 3 C px 130 3.380677 6 C px
53 3.312089 2 C py 83 2.267450 3 C pz
82 1.907798 3 C py 54 1.665449 2 C pz
25 -1.344666 1 Cl pz 167 -1.206253 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.444710D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.923851 3 C s 51 -2.977810 2 C s
129 -2.971565 6 C s 76 -1.692632 3 C s
166 1.555137 7 Cl s 22 1.544293 1 Cl s
82 -1.531491 3 C py 99 -1.239776 4 H s
131 1.244154 6 C py 109 -1.230323 5 H s
Vector 46 Occ=0.000000D+00 E=-9.894985D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.443933 2 C s 129 -3.206897 6 C s
53 2.235834 2 C py 132 -1.936838 6 C pz
22 -1.801405 1 Cl s 166 1.796100 7 Cl s
131 1.603677 6 C py 54 -1.533962 2 C pz
83 1.461644 3 C pz 130 1.295893 6 C px
Vector 47 Occ=0.000000D+00 E=-8.975329D-03
MO Center= 6.5D-02, -8.3D-02, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.041541 2 C s 129 -2.736544 6 C s
81 1.905199 3 C px 53 1.853899 2 C py
132 -1.768868 6 C pz 169 1.402930 7 Cl pz
82 1.301003 3 C py 24 -1.294405 1 Cl py
22 -1.004157 1 Cl s 52 -0.994310 2 C px
Vector 48 Occ=0.000000D+00 E=-6.819053D-03
MO Center= 7.6D-02, -9.7D-02, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.245846 3 C s 129 -9.470412 6 C s
51 -9.358765 2 C s 82 -1.930991 3 C py
205 1.796629 10 H s 195 1.767933 9 H s
81 1.462186 3 C px 99 -1.245231 4 H s
83 -1.218903 3 C pz 109 -1.220145 5 H s
Vector 49 Occ=0.000000D+00 E= 7.760579D-03
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.080934 6 C s 51 13.005534 2 C s
83 3.898352 3 C pz 81 3.393885 3 C px
22 -3.074051 1 Cl s 166 3.075016 7 Cl s
205 2.888023 10 H s 195 -2.869835 9 H s
99 2.767704 4 H s 109 -2.773336 5 H s
Vector 50 Occ=0.000000D+00 E= 9.908528D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.230171 2 C s 129 11.118379 6 C s
80 -8.237360 3 C s 82 3.495682 3 C py
81 -2.537939 3 C px 132 -2.498834 6 C pz
185 -2.336721 8 H s 215 -2.329221 11 H s
83 2.275241 3 C pz 195 -2.006797 9 H s
Vector 51 Occ=0.000000D+00 E= 1.348304D-02
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.501018 2 C s 129 -20.554660 6 C s
52 8.634686 2 C px 22 -7.886479 1 Cl s
166 7.886431 7 Cl s 195 7.333045 9 H s
205 -7.325751 10 H s 131 7.205842 6 C py
185 -4.801859 8 H s 215 4.820509 11 H s
Vector 52 Occ=0.000000D+00 E= 1.467355D-02
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.704334 3 C s 51 -4.611451 2 C s
129 -4.570178 6 C s 185 3.997746 8 H s
215 3.981429 11 H s 99 -3.532000 4 H s
109 -3.539313 5 H s 52 -2.702476 2 C px
132 2.591471 6 C pz 195 -2.257019 9 H s
Vector 53 Occ=0.000000D+00 E= 2.734380D-02
MO Center= -1.1D+00, 1.4D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.702111 6 C s 51 11.597276 2 C s
81 6.729385 3 C px 99 -5.633559 4 H s
109 5.645006 5 H s 82 5.085973 3 C py
205 4.059506 10 H s 195 -3.847323 9 H s
185 3.666667 8 H s 53 3.609126 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773908D-02
MO Center= 3.9D-01, -4.4D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.731806 2 C s 215 -4.555274 11 H s
129 4.055522 6 C s 185 -3.897598 8 H s
80 3.507230 3 C s 76 2.930998 3 C s
130 2.713131 6 C px 52 -2.226497 2 C px
168 -1.988914 7 Cl py 23 1.971139 1 Cl px
Vector 55 Occ=0.000000D+00 E= 3.915284D-02
MO Center= 7.8D-03, -1.0D-02, -7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.096779 3 C pz 185 7.023624 8 H s
215 -7.024112 11 H s 99 5.677341 4 H s
109 -5.658898 5 H s 53 5.508459 2 C py
132 -4.488503 6 C pz 81 4.161619 3 C px
130 3.367009 6 C px 51 3.141530 2 C s
Vector 56 Occ=0.000000D+00 E= 4.025438D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.594357 3 C pz 52 -5.068728 2 C px
132 -4.546614 6 C pz 99 4.191929 4 H s
109 -4.170246 5 H s 82 -3.449682 3 C py
185 3.451048 8 H s 215 -3.446572 11 H s
129 3.398714 6 C s 51 -3.315392 2 C s
Vector 57 Occ=0.000000D+00 E= 4.628299D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.059776 3 C s 51 -14.666289 2 C s
129 -14.577268 6 C s 205 6.174949 10 H s
195 6.138910 9 H s 109 -4.598879 5 H s
99 -4.552693 4 H s 53 -4.374780 2 C py
132 -3.386524 6 C pz 166 3.371944 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.154748D-02
MO Center= 3.1D-02, -4.5D-02, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.378036 1 Cl s 166 -10.356769 7 Cl s
54 8.240061 2 C pz 81 6.051302 3 C px
82 5.807730 3 C py 131 -5.167403 6 C py
130 4.888188 6 C px 132 4.301008 6 C pz
129 -3.610843 6 C s 51 3.506994 2 C s
Vector 59 Occ=0.000000D+00 E= 7.906254D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.985188 3 C s 129 -22.792859 6 C s
51 -22.552517 2 C s 130 9.766014 6 C px
82 -8.797552 3 C py 54 -7.632898 2 C pz
81 6.492611 3 C px 53 -5.812150 2 C py
22 -5.773224 1 Cl s 166 -5.749297 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.375762D-02
MO Center= -8.4D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.662501 6 C s 51 17.282219 2 C s
22 -15.042265 1 Cl s 166 -15.110178 7 Cl s
80 -13.891346 3 C s 131 -5.904395 6 C py
25 -4.641845 1 Cl pz 52 4.638135 2 C px
54 -3.695369 2 C pz 169 2.983074 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208068D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.649266 2 C s 129 -30.429491 6 C s
81 12.813430 3 C px 130 9.786567 6 C px
53 8.163819 2 C py 82 7.048685 3 C py
22 -6.176161 1 Cl s 166 6.134846 7 Cl s
52 5.232982 2 C px 83 3.677117 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039664D-01
MO Center= 3.4D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.389725 6 C s 51 14.758408 2 C s
52 10.263149 2 C px 131 7.712483 6 C py
195 5.799742 9 H s 205 -5.757652 10 H s
130 5.144210 6 C px 215 4.976122 11 H s
185 -4.871370 8 H s 83 4.783000 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.098784D-01
MO Center= -4.7D-02, 6.9D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.903125 2 C s 129 32.714179 6 C s
80 -28.927882 3 C s 22 -11.231970 1 Cl s
166 -11.260897 7 Cl s 76 -7.340266 3 C s
185 -4.249382 8 H s 215 -4.185233 11 H s
184 -3.778225 8 H s 214 -3.742068 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489258D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.529060 2 C s 129 -56.311739 6 C s
22 -20.276832 1 Cl s 166 20.334653 7 Cl s
81 9.978066 3 C px 52 8.358471 2 C px
131 8.338775 6 C py 130 6.488411 6 C px
53 5.797916 2 C py 25 -5.001986 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664203D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.093345 3 C s 22 -10.744794 1 Cl s
166 -10.593017 7 Cl s 129 -10.337923 6 C s
51 -9.900925 2 C s 82 -5.959857 3 C py
54 -5.438653 2 C pz 98 -5.148928 4 H s
108 -5.125235 5 H s 81 4.428721 3 C px
Vector 66 Occ=0.000000D+00 E= 1.963980D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.631133 3 C s 51 4.936619 2 C s
129 4.820864 6 C s 80 -3.523943 3 C s
72 -3.097463 3 C s 82 2.480563 3 C py
98 -1.912913 4 H s 108 -1.907309 5 H s
81 -1.793208 3 C px 47 -1.727155 2 C s
Vector 67 Occ=0.000000D+00 E= 2.079004D-01
MO Center= 1.8D-02, -2.1D-02, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.137414 3 C s 166 -2.938180 7 Cl s
22 -2.868080 1 Cl s 54 -1.797105 2 C pz
82 -1.738825 3 C py 125 -1.434076 6 C s
47 -1.397446 2 C s 81 1.244698 3 C px
130 1.182761 6 C px 83 -1.133342 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270442D-01
MO Center= -2.6D-02, 4.3D-02, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.651211 2 C s 125 -5.604679 6 C s
150 2.581336 7 Cl s 6 -2.555040 1 Cl s
52 -2.226035 2 C px 43 -1.869130 2 C s
121 1.855376 6 C s 81 1.711105 3 C px
131 -1.561181 6 C py 21 -1.464493 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362556D-01
MO Center= -7.8D-02, 1.3D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.910025 2 C s 129 18.196540 6 C s
22 -10.300255 1 Cl s 166 -10.294391 7 Cl s
214 -4.088315 11 H s 184 -4.050461 8 H s
25 -3.525025 1 Cl pz 131 -3.239792 6 C py
98 -2.932552 4 H s 185 -2.807556 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377935D-01
MO Center= -1.4D-01, 1.9D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -8.401813 6 C s 51 7.854115 2 C s
82 5.127707 3 C py 83 -4.422155 3 C pz
109 3.832295 5 H s 99 -3.520440 4 H s
81 3.454067 3 C px 108 2.964346 5 H s
54 2.845540 2 C pz 130 2.686023 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379891D-01
MO Center= -6.4D-02, 1.0D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.629151 3 C s 129 -8.028516 6 C s
51 -6.784780 2 C s 76 4.757048 3 C s
47 -4.702177 2 C s 125 -4.633463 6 C s
52 4.353346 2 C px 131 -3.829001 6 C py
205 3.675781 10 H s 195 3.415794 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399982D-01
MO Center= 4.0D-02, -9.0D-02, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.554971 2 C px 131 5.281732 6 C py
195 4.374369 9 H s 205 -4.267056 10 H s
51 3.418634 2 C s 129 -3.404010 6 C s
83 3.311490 3 C pz 130 2.922732 6 C px
82 -2.467965 3 C py 132 2.259223 6 C pz
Vector 73 Occ=0.000000D+00 E= 2.620122D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.291189 2 C s 129 -7.314520 6 C s
132 5.545120 6 C pz 52 5.321662 2 C px
83 -5.155315 3 C pz 185 -5.023697 8 H s
215 5.037622 11 H s 125 -3.494976 6 C s
47 3.446237 2 C s 53 -3.404945 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710441D-01
MO Center= 2.8D-02, -3.6D-02, -1.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.896775 3 C s 51 -12.986894 2 C s
129 -13.016964 6 C s 76 -8.003156 3 C s
47 6.441947 2 C s 125 6.434523 6 C s
130 3.358538 6 C px 82 -2.381368 3 C py
53 -2.248959 2 C py 52 -2.194029 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819114D-01
MO Center= 4.2D-02, -5.7D-02, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.286917 2 C s 129 -11.340984 6 C s
83 -5.654179 3 C pz 99 -4.801615 4 H s
109 4.796164 5 H s 52 4.680581 2 C px
82 4.462724 3 C py 22 -4.029464 1 Cl s
166 4.024349 7 Cl s 185 -3.755268 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882482D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.754916 3 C s 129 -4.656546 6 C s
51 -4.509037 2 C s 76 -3.254551 3 C s
82 -2.406082 3 C py 81 1.779374 3 C px
6 -1.733473 1 Cl s 150 -1.721648 7 Cl s
83 -1.583829 3 C pz 22 -1.533719 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024605D-01
MO Center= 3.6D-03, -2.2D-03, 1.4D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.847040 2 C s 129 -19.860371 6 C s
81 5.006265 3 C px 166 4.457651 7 Cl s
22 -4.419381 1 Cl s 52 4.075851 2 C px
130 3.813935 6 C px 82 3.056583 3 C py
184 -2.286198 8 H s 214 2.297193 11 H s
Vector 78 Occ=0.000000D+00 E= 3.140701D-01
MO Center= 3.1D-02, -3.7D-02, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.896758 3 C s 51 -8.795021 2 C s
129 -8.814136 6 C s 47 -4.803847 2 C s
125 -4.823513 6 C s 76 -3.047400 3 C s
130 2.278304 6 C px 53 -1.818544 2 C py
82 -1.789348 3 C py 164 1.686082 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189650D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.326115 2 C s 129 -4.230402 6 C s
52 2.990745 2 C px 205 -2.245291 10 H s
195 2.214494 9 H s 131 2.002821 6 C py
215 1.966521 11 H s 185 -1.951436 8 H s
130 1.774814 6 C px 132 1.456011 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329426D-01
MO Center= 1.6D-02, -2.6D-02, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.909913 1 Cl s 166 8.895103 7 Cl s
80 -6.152528 3 C s 131 4.526210 6 C py
51 -4.360291 2 C s 129 -4.291326 6 C s
52 -4.159539 2 C px 195 -2.831519 9 H s
205 -2.835477 10 H s 184 2.507029 8 H s
Vector 81 Occ=0.000000D+00 E= 3.357136D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.432608 2 C s 129 -3.354739 6 C s
52 -2.017276 2 C px 166 2.025967 7 Cl s
22 -1.958660 1 Cl s 195 -1.956082 9 H s
205 1.913048 10 H s 82 1.835680 3 C py
131 -1.768957 6 C py 109 1.507866 5 H s
Vector 82 Occ=0.000000D+00 E= 3.427080D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.915286 3 C s 51 -13.208504 2 C s
129 -13.199996 6 C s 166 4.404308 7 Cl s
22 4.250046 1 Cl s 130 2.686963 6 C px
53 -2.019668 2 C py 52 -1.835760 2 C px
109 -1.642667 5 H s 167 -1.641492 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.464568D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.877427 6 C s 47 6.841518 2 C s
22 -5.194957 1 Cl s 166 5.059237 7 Cl s
82 -4.410243 3 C py 81 -4.037906 3 C px
131 3.424416 6 C py 54 -3.017752 2 C pz
99 2.977425 4 H s 109 -2.927012 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899071D-01
MO Center= -4.2D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.144124 3 C s 129 -6.532550 6 C s
51 -6.448492 2 C s 76 3.824512 3 C s
22 -3.638204 1 Cl s 166 -3.629640 7 Cl s
47 2.810349 2 C s 205 2.784509 10 H s
195 2.755798 9 H s 125 2.728370 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930900D-01
MO Center= -5.2D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.253083 6 C s 47 7.174644 2 C s
51 4.274337 2 C s 129 -4.181548 6 C s
204 3.739466 10 H s 194 -3.707648 9 H s
132 -2.592949 6 C pz 6 -2.325804 1 Cl s
150 2.316021 7 Cl s 81 2.174154 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973327D-01
MO Center= -5.4D-03, 1.4D-02, 6.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.040126 3 C s 129 -9.732386 6 C s
51 -9.671183 2 C s 47 -6.634456 2 C s
125 -6.654297 6 C s 76 4.810267 3 C s
130 3.495368 6 C px 53 -3.030922 2 C py
215 -2.937711 11 H s 185 -2.921607 8 H s
Vector 87 Occ=0.000000D+00 E= 4.037683D-01
MO Center= -8.8D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.114757 1 Cl s 166 -5.102308 7 Cl s
131 -3.967317 6 C py 47 -3.698775 2 C s
125 3.642423 6 C s 6 -3.357184 1 Cl s
150 3.341708 7 Cl s 52 -2.902221 2 C px
54 2.733947 2 C pz 194 -2.640095 9 H s
Vector 88 Occ=0.000000D+00 E= 4.091614D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.748208 3 C s 47 -3.262006 2 C s
125 -3.255314 6 C s 76 -2.838344 3 C s
78 -2.629897 3 C py 99 -2.631182 4 H s
109 -2.623518 5 H s 77 1.921368 3 C px
214 1.783666 11 H s 184 1.771761 8 H s
Vector 89 Occ=0.000000D+00 E= 4.291420D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.053799 2 C s 129 -6.061614 6 C s
131 4.932508 6 C py 52 4.884578 2 C px
82 -4.247016 3 C py 98 4.011969 4 H s
108 -4.027078 5 H s 83 3.282320 3 C pz
79 3.016588 3 C pz 81 -2.936812 3 C px
Vector 90 Occ=0.000000D+00 E= 4.339309D-01
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.086833 1 Cl s 80 -8.124464 3 C s
166 8.107073 7 Cl s 47 7.424694 2 C s
125 7.391464 6 C s 6 -5.226493 1 Cl s
150 -5.202264 7 Cl s 82 3.104696 3 C py
54 3.000369 2 C pz 194 -2.933036 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402374D-01
MO Center= 5.0D-02, -6.6D-02, -4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.565209 2 C s 129 15.626597 6 C s
80 -14.344338 3 C s 47 4.583472 2 C s
125 4.554476 6 C s 150 -4.469479 7 Cl s
6 -4.435048 1 Cl s 76 -3.939174 3 C s
184 -3.227228 8 H s 214 -3.234182 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693182D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.034779 6 C s 47 6.990007 2 C s
77 5.157532 3 C px 6 5.069911 1 Cl s
150 -5.067513 7 Cl s 22 -4.708010 1 Cl s
166 4.711738 7 Cl s 83 -4.407578 3 C pz
130 -4.392156 6 C px 126 3.591847 6 C px
Vector 93 Occ=0.000000D+00 E= 4.810564D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.905004 3 C s 76 19.392973 3 C s
51 -17.182472 2 C s 129 -16.308893 6 C s
47 -8.316028 2 C s 125 -8.007468 6 C s
108 -6.736761 5 H s 98 -6.672340 4 H s
82 -4.176203 3 C py 72 -4.087534 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865436D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.868557 6 C s 51 35.473587 2 C s
22 -10.003263 1 Cl s 166 9.882719 7 Cl s
125 -9.650172 6 C s 47 9.440818 2 C s
52 8.209560 2 C px 184 -6.687567 8 H s
214 6.669131 11 H s 130 5.697674 6 C px
Vector 95 Occ=0.000000D+00 E= 5.163884D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.448370 7 Cl s 22 11.358617 1 Cl s
80 -10.867894 3 C s 129 -10.818659 6 C s
51 -10.561006 2 C s 54 3.947232 2 C pz
131 3.733055 6 C py 214 3.465880 11 H s
184 3.441567 8 H s 6 -3.072111 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276554D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.686800 2 C s 129 -19.502967 6 C s
47 -10.403969 2 C s 125 10.418973 6 C s
22 -5.435473 1 Cl s 166 5.383919 7 Cl s
81 4.932288 3 C px 77 -4.228382 3 C px
130 3.739354 6 C px 52 3.186355 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511486D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.021829 3 C s 51 3.190425 2 C s
129 3.201665 6 C s 126 2.805013 6 C px
125 -2.633218 6 C s 47 -2.619150 2 C s
150 -2.147556 7 Cl s 6 -2.119844 1 Cl s
80 -2.101697 3 C s 50 -1.957906 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593404D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.224035 6 C s 51 18.007316 2 C s
22 -8.043829 1 Cl s 166 8.026076 7 Cl s
81 3.322356 3 C px 79 -2.730189 3 C pz
6 2.556852 1 Cl s 150 -2.556659 7 Cl s
83 2.515998 3 C pz 53 2.409531 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749422D-01
MO Center= -8.9D-02, 1.4D-01, 9.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.776769 3 C s 51 -17.922515 2 C s
129 -17.790886 6 C s 76 -10.558870 3 C s
125 3.487447 6 C s 47 3.436220 2 C s
82 -3.406942 3 C py 130 3.272316 6 C px
81 2.473122 3 C px 72 2.419983 3 C s
Vector 100 Occ=0.000000D+00 E= 5.986517D-01
MO Center= -3.3D-02, 3.8D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.245348 2 C s 129 -4.086582 6 C s
47 -3.410566 2 C s 125 3.376792 6 C s
79 -2.050953 3 C pz 52 1.864268 2 C px
131 1.472461 6 C py 43 1.286365 2 C s
121 -1.283739 6 C s 48 -1.263525 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287879D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.441143 2 C s 129 -5.398699 6 C s
47 -2.634229 2 C s 125 2.566566 6 C s
48 -2.037874 2 C px 43 1.456339 2 C s
121 -1.441747 6 C s 52 1.377287 2 C px
127 -1.377837 6 C py 150 1.363978 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429130D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.117121 3 C s 47 -9.319283 2 C s
125 -9.342724 6 C s 51 7.727394 2 C s
129 7.741488 6 C s 80 -6.615160 3 C s
6 3.870849 1 Cl s 150 3.867843 7 Cl s
72 -3.513513 3 C s 22 -3.393824 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855239D-01
MO Center= 4.6D-02, -6.5D-02, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.501424 2 C s 129 -11.496301 6 C s
47 -10.174687 2 C s 125 10.161867 6 C s
6 6.592142 1 Cl s 150 -6.568922 7 Cl s
22 -4.242979 1 Cl s 166 4.243608 7 Cl s
43 2.588528 2 C s 121 -2.583849 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059137D-01
MO Center= 3.3D-02, -4.1D-02, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.582640 3 C s 6 -6.651924 1 Cl s
150 -6.678408 7 Cl s 72 -4.873754 3 C s
129 -4.576139 6 C s 51 -4.548037 2 C s
47 -4.250494 2 C s 125 -4.218784 6 C s
22 3.545574 1 Cl s 166 3.560542 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876298D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.623707 6 C s 47 5.582277 2 C s
6 -4.712770 1 Cl s 150 4.711100 7 Cl s
83 -3.104080 3 C pz 126 2.215951 6 C px
82 2.202328 3 C py 48 2.130519 2 C px
49 2.098045 2 C py 127 1.988705 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108825D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.421336 3 C s 47 -6.164344 2 C s
125 -6.063026 6 C s 78 -2.536724 3 C py
126 2.202652 6 C px 77 1.852842 3 C px
79 -1.638813 3 C pz 52 1.624557 2 C px
6 1.603337 1 Cl s 150 1.521099 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390761D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.963319 6 C s 51 5.931227 2 C s
125 -5.806528 6 C s 47 5.750351 2 C s
6 -3.521448 1 Cl s 150 3.512563 7 Cl s
52 2.720597 2 C px 184 -1.886861 8 H s
214 1.889836 11 H s 43 -1.714073 2 C s
Vector 108 Occ=0.000000D+00 E= 8.458722D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.194917 3 C s 125 -5.390391 6 C s
47 -5.332675 2 C s 150 2.734569 7 Cl s
6 2.689168 1 Cl s 51 2.372575 2 C s
72 -2.380385 3 C s 78 -2.268579 3 C py
129 2.279128 6 C s 48 -2.187473 2 C px
Vector 109 Occ=0.000000D+00 E= 8.711467D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.744877 2 C px 127 3.578818 6 C py
125 -3.158953 6 C s 47 3.142737 2 C s
51 2.774654 2 C s 129 -2.784136 6 C s
77 -2.283938 3 C px 193 2.241537 9 H s
203 -2.244960 10 H s 78 -2.195957 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913844D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.572551 3 C s 47 -3.556404 2 C s
125 -3.572375 6 C s 76 3.169781 3 C s
51 -2.709537 2 C s 129 -2.666926 6 C s
49 1.920512 2 C py 128 1.914042 6 C pz
72 -1.567581 3 C s 22 -1.415027 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.528552D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.845928 1 Cl s 125 -3.843809 6 C s
150 3.855580 7 Cl s 47 -3.824593 2 C s
128 -2.461601 6 C pz 50 2.085119 2 C pz
121 1.420815 6 C s 43 1.412523 2 C s
61 1.365865 2 C dxx 78 1.363002 3 C py
Vector 112 Occ=0.000000D+00 E= 9.687818D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.737901 6 C py 47 3.492371 2 C s
125 -3.455155 6 C s 48 3.020071 2 C px
51 2.748349 2 C s 129 -2.756418 6 C s
6 -2.722379 1 Cl s 150 2.701377 7 Cl s
77 -2.234379 3 C px 78 -2.223969 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903190D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.804071 6 C s 51 2.788800 2 C s
77 2.429287 3 C px 128 2.128511 6 C pz
22 -1.960824 1 Cl s 166 1.959224 7 Cl s
78 1.819198 3 C py 50 1.613649 2 C pz
183 -1.614435 8 H s 213 1.612042 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000343D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.932582 6 C s 51 7.878317 2 C s
79 -5.931944 3 C pz 128 4.157337 6 C pz
78 3.570650 3 C py 49 -2.712507 2 C py
50 2.621919 2 C pz 81 2.598141 3 C px
98 -2.562250 4 H s 108 2.543563 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006811D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.432658 3 C s 125 4.583525 6 C s
47 4.534490 2 C s 6 -3.497852 1 Cl s
150 -3.511203 7 Cl s 76 -1.923411 3 C s
121 -1.811803 6 C s 61 -1.801971 2 C dxx
43 -1.789404 2 C s 51 -1.574028 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018137D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.007778 2 C s 129 6.000680 6 C s
76 -5.945502 3 C s 80 -5.499606 3 C s
47 5.144102 2 C s 125 5.124618 6 C s
78 2.460215 3 C py 48 2.179199 2 C px
22 -2.156913 1 Cl s 166 -2.157509 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078103D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.256782 6 C s 47 6.179809 2 C s
80 -4.060275 3 C s 76 -3.870431 3 C s
126 -2.953266 6 C px 50 2.899716 2 C pz
22 2.213902 1 Cl s 166 2.192700 7 Cl s
72 -1.874502 3 C s 61 -1.743884 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083774D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.614668 2 C s 125 -6.571775 6 C s
77 2.625699 3 C px 51 2.409098 2 C s
129 -2.401429 6 C s 126 2.334379 6 C px
65 2.235373 2 C dyz 131 2.087028 6 C py
48 2.007963 2 C px 52 1.965481 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102143D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.558332 2 C s 125 -7.543153 6 C s
43 -3.050175 2 C s 121 3.049716 6 C s
131 2.586329 6 C py 48 2.553439 2 C px
64 -2.532006 2 C dyy 52 2.394251 2 C px
126 2.172655 6 C px 194 2.111586 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116666D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.716985 3 C s 126 3.433830 6 C px
95 2.939428 3 C dzz 22 -2.631984 1 Cl s
166 -2.640818 7 Cl s 49 -2.575891 2 C py
93 2.258013 3 C dyy 90 2.170828 3 C dxx
50 -2.006470 2 C pz 97 -1.739150 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121920D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.806369 3 C s 78 -3.210502 3 C py
76 2.785912 3 C s 77 2.338758 3 C px
63 -2.271001 2 C dxz 79 -2.071973 3 C pz
139 -1.938121 6 C dxx 43 -1.915333 2 C s
121 -1.905027 6 C s 150 -1.889716 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143586D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.870707 2 C s 129 -7.839273 6 C s
6 -3.486019 1 Cl s 150 3.476834 7 Cl s
126 -3.348133 6 C px 50 -2.900454 2 C pz
49 -1.982859 2 C py 130 1.939901 6 C px
83 1.865671 3 C pz 79 -1.751334 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.199900D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.700037 2 C s 129 -5.590901 6 C s
79 -2.390748 3 C pz 125 -1.988075 6 C s
47 1.757538 2 C s 77 -1.588245 3 C px
81 1.509413 3 C px 48 1.460487 2 C px
203 -1.368202 10 H s 126 1.347578 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206599D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.741507 3 C s 47 5.358118 2 C s
125 5.277099 6 C s 129 -3.913254 6 C s
51 -3.741899 2 C s 61 -3.570272 2 C dxx
43 -3.378269 2 C s 121 -3.318522 6 C s
139 -3.210446 6 C dxx 94 2.889882 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214499D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.103005 6 C s 51 5.051941 2 C s
77 3.538309 3 C px 48 2.345319 2 C px
6 -2.227356 1 Cl s 150 2.223753 7 Cl s
126 2.187557 6 C px 63 2.172065 2 C dxz
47 1.887329 2 C s 139 -1.837879 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277571D+00
MO Center= -6.1D-01, 9.7D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.284681 6 C s 98 3.102176 4 H s
47 -2.711542 2 C s 108 -2.588234 5 H s
82 -2.355910 3 C py 81 -2.214137 3 C px
79 1.974298 3 C pz 121 -1.978694 6 C s
139 -1.759532 6 C dxx 150 -1.715333 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278029D+00
MO Center= -5.6D-01, 6.2D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.888995 3 C s 76 3.176601 3 C s
47 -2.885091 2 C s 108 -2.703989 5 H s
126 2.295855 6 C px 125 -2.216601 6 C s
22 -2.101330 1 Cl s 98 -2.076075 4 H s
166 -1.981801 7 Cl s 140 1.893260 6 C dxy
Vector 128 Occ=0.000000D+00 E= 1.282955D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.217120 6 C s 51 5.150149 2 C s
214 -3.028151 11 H s 184 -3.010655 8 H s
213 -2.440182 11 H s 183 -2.426679 8 H s
166 -2.149514 7 Cl s 22 -2.113917 1 Cl s
128 -1.914977 6 C pz 76 -1.878463 3 C s
Vector 129 Occ=0.000000D+00 E= 1.319410D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.198840 6 C s 51 13.831515 2 C s
47 -9.617676 2 C s 125 9.644162 6 C s
52 4.065334 2 C px 166 3.692188 7 Cl s
130 3.664920 6 C px 121 -3.569497 6 C s
144 -3.537346 6 C dzz 22 -3.488586 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.320313D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.881415 3 C s 51 -14.420651 2 C s
129 -12.955847 6 C s 72 3.315611 3 C s
43 -2.679352 2 C s 76 -2.409082 3 C s
121 -2.334100 6 C s 93 2.239527 3 C dyy
22 2.157183 1 Cl s 82 -2.059751 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350255D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.395325 2 C s 129 -8.420683 6 C s
47 6.549972 2 C s 125 -6.570665 6 C s
22 -3.138130 1 Cl s 166 3.151400 7 Cl s
97 2.957014 4 H s 107 -2.948924 5 H s
79 2.167286 3 C pz 204 2.076267 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377741D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 25.000688 3 C s 47 -12.481835 2 C s
125 -12.475247 6 C s 80 8.581406 3 C s
72 -8.073118 3 C s 95 -6.235143 3 C dzz
93 -6.156659 3 C dyy 90 -5.781482 3 C dxx
51 -3.773012 2 C s 43 3.723194 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411341D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.623918 3 C s 47 3.468903 2 C s
125 3.328367 6 C s 64 -2.696361 2 C dyy
141 2.268270 6 C dxz 92 2.243336 3 C dxz
93 -2.176105 3 C dyy 94 -2.110226 3 C dyz
6 -1.995930 1 Cl s 150 -1.976297 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414591D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.563982 2 C s 129 -14.628091 6 C s
22 -3.973871 1 Cl s 166 3.982511 7 Cl s
107 3.327636 5 H s 97 -3.306202 4 H s
125 -3.269328 6 C s 47 3.176787 2 C s
214 2.985061 11 H s 184 -2.949438 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459989D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.525967 3 C s 76 7.938433 3 C s
51 6.546995 2 C s 129 6.472630 6 C s
95 -3.066278 3 C dzz 72 -3.018169 3 C s
64 2.817442 2 C dyy 43 2.734761 2 C s
141 -2.730287 6 C dxz 121 2.694027 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475828D+00
MO Center= -9.5D-02, 1.3D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.667132 2 C s 125 -8.598579 6 C s
61 -4.249506 2 C dxx 43 -3.416340 2 C s
121 3.425283 6 C s 193 3.394701 9 H s
203 -3.402502 10 H s 142 3.090296 6 C dyy
6 2.986367 1 Cl s 150 -2.998227 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502718D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.465212 3 C s 80 -8.802864 3 C s
72 -6.413575 3 C s 125 -5.915342 6 C s
47 -5.821771 2 C s 93 -4.050323 3 C dyy
95 -3.847089 3 C dzz 78 -3.744167 3 C py
97 3.582503 4 H s 107 3.593973 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629649D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.209760 1 Cl s 150 12.223158 7 Cl s
22 -7.784586 1 Cl s 166 -7.792665 7 Cl s
80 4.586926 3 C s 51 4.187061 2 C s
129 4.195976 6 C s 37 -3.832975 1 Cl dzz
179 -3.792229 7 Cl dyy 181 -3.769204 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657465D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.801377 1 Cl s 150 -11.789292 7 Cl s
47 -5.457395 2 C s 125 5.466556 6 C s
22 -5.142244 1 Cl s 166 5.137157 7 Cl s
51 4.441489 2 C s 129 -4.422032 6 C s
37 -3.583121 1 Cl dzz 179 3.549583 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126572D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.524395 1 Cl py 14 -1.349897 1 Cl py
125 -1.294509 6 C s 47 1.280974 2 C s
215 -1.172651 11 H s 185 1.163267 8 H s
160 1.138567 7 Cl px 162 -1.042455 7 Cl pz
157 -0.995787 7 Cl px 20 -0.980278 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134462D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.454354 1 Cl py 76 -1.447221 3 C s
14 -1.279942 1 Cl py 162 1.230146 7 Cl pz
159 -1.070780 7 Cl pz 20 -0.864153 1 Cl py
91 -0.827318 3 C dxy 160 -0.808392 7 Cl px
165 -0.759330 7 Cl pz 72 0.722826 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161423D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.315317 3 C s 22 -2.609873 1 Cl s
166 -2.620584 7 Cl s 76 -1.452780 3 C s
54 -1.297495 2 C pz 82 -1.083694 3 C py
160 -1.086577 7 Cl px 16 1.063545 1 Cl px
157 0.940300 7 Cl px 13 -0.929575 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167017D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.729803 6 C s 51 2.708718 2 C s
16 -1.528024 1 Cl px 13 1.321946 1 Cl px
161 -1.189312 7 Cl py 185 -1.158176 8 H s
215 1.162099 11 H s 166 1.127628 7 Cl s
22 -1.116232 1 Cl s 158 1.027893 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193278D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.324474 3 C s 51 -2.103334 2 C s
129 -2.110607 6 C s 125 -1.137493 6 C s
47 -1.113241 2 C s 166 -0.975106 7 Cl s
22 -0.968822 1 Cl s 16 0.955470 1 Cl px
172 0.818569 7 Cl dxz 195 0.814102 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213978D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.170078 2 C s 129 -2.136824 6 C s
83 -1.329355 3 C pz 82 1.217212 3 C py
125 1.126490 6 C s 47 -1.101451 2 C s
99 -0.913976 4 H s 109 0.916801 5 H s
108 0.878991 5 H s 98 -0.874176 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241649D+00
MO Center= 2.0D-01, -2.7D-01, -1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.558218 3 C s 80 3.119965 3 C s
47 -2.499567 2 C s 125 -2.299287 6 C s
72 -1.421763 3 C s 18 -1.370131 1 Cl pz
161 -1.212420 7 Cl py 93 -1.024819 3 C dyy
15 0.999300 1 Cl pz 90 -0.978617 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242059D+00
MO Center= 2.1D-01, -2.9D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.800962 6 C s 47 2.598405 2 C s
150 1.132444 7 Cl s 6 -1.115083 1 Cl s
121 1.012007 6 C s 43 -0.965004 2 C s
27 -0.888851 1 Cl dxy 171 0.891059 7 Cl dxy
172 0.815423 7 Cl dxz 61 -0.795088 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258658D+00
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.564086 3 C s 76 7.203990 3 C s
51 -3.939525 2 C s 129 -3.947434 6 C s
47 -3.647025 2 C s 125 -3.610341 6 C s
72 -1.946288 3 C s 126 1.272933 6 C px
27 1.248187 1 Cl dxy 93 -1.066897 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292800D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.014181 2 C s 129 -3.008349 6 C s
22 -1.735450 1 Cl s 166 1.731077 7 Cl s
18 1.360740 1 Cl pz 131 1.310079 6 C py
52 1.069216 2 C px 15 -0.995620 1 Cl pz
174 0.870902 7 Cl dyz 161 -0.827734 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323745D+00
MO Center= 1.0D-01, -1.4D-01, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.496519 2 C s 129 -2.505778 6 C s
83 -1.174763 3 C pz 82 1.156135 3 C py
125 1.135828 6 C s 47 -1.126093 2 C s
99 -0.951891 4 H s 109 0.953730 5 H s
30 0.920600 1 Cl dyz 183 0.852238 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365544D+00
MO Center= 1.7D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.174119 6 C s 51 3.103172 2 C s
52 1.996290 2 C px 132 1.409249 6 C pz
131 1.266354 6 C py 185 -1.087896 8 H s
215 1.093179 11 H s 214 1.050403 11 H s
184 -1.039498 8 H s 28 1.005046 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371726D+00
MO Center= 1.2D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.515762 3 C s 80 3.538206 3 C s
51 -3.019330 2 C s 129 -2.968052 6 C s
72 -2.267970 3 C s 47 -1.964062 2 C s
125 -1.954688 6 C s 78 -1.636900 3 C py
95 -1.421046 3 C dzz 93 -1.302218 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414066D+00
MO Center= 5.3D-02, -7.1D-02, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.702837 3 C s 51 -3.375355 2 C s
129 -3.364252 6 C s 76 -2.088301 3 C s
125 1.666858 6 C s 47 1.647135 2 C s
6 -1.228256 1 Cl s 150 -1.228824 7 Cl s
34 -1.056962 1 Cl dxz 28 1.040772 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533270D+00
MO Center= 2.9D-02, -5.6D-02, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.249426 1 Cl s 150 -4.190737 7 Cl s
51 -3.044352 2 C s 129 2.997800 6 C s
47 -2.882006 2 C s 125 2.855743 6 C s
50 1.837611 2 C pz 185 1.423429 8 H s
127 -1.414064 6 C py 215 -1.419607 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547636D+00
MO Center= 1.3D-01, -1.5D-01, -8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.644140 7 Cl s 6 4.583419 1 Cl s
76 -3.712519 3 C s 129 -2.752466 6 C s
51 -2.708096 2 C s 50 1.779153 2 C pz
22 1.388743 1 Cl s 166 1.394230 7 Cl s
127 1.371700 6 C py 32 -1.243636 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594937D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.465490 2 C s 125 -4.464921 6 C s
6 -2.811562 1 Cl s 150 2.804493 7 Cl s
213 2.364967 11 H s 183 -2.350266 8 H s
78 1.463066 3 C py 79 -1.368559 3 C pz
193 -1.242404 9 H s 107 1.183302 5 H s
Vector 157 Occ=0.000000D+00 E= 2.609103D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.767418 3 C s 203 3.101821 10 H s
193 3.078911 9 H s 80 -2.101843 3 C s
48 1.377328 2 C px 125 -1.189499 6 C s
72 -1.152406 3 C s 199 1.120542 9 H px
47 -1.108013 2 C s 52 -1.058359 2 C px
Vector 158 Occ=0.000000D+00 E= 2.663128D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.352954 3 C s 51 -5.636165 2 C s
129 -5.628976 6 C s 76 -4.761264 3 C s
97 3.108198 4 H s 107 3.111460 5 H s
47 2.935154 2 C s 125 2.942290 6 C s
183 -2.503192 8 H s 213 -2.503788 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715718D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.636578 2 C s 129 -6.631617 6 C s
193 2.721328 9 H s 203 -2.706698 10 H s
125 -2.662073 6 C s 47 2.627800 2 C s
48 2.323771 2 C px 97 -2.284812 4 H s
107 2.292379 5 H s 22 -2.014287 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.774226D+00
MO Center= -4.1D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.670949 6 C s 51 2.345144 2 C s
47 -2.171178 2 C s 183 2.050445 8 H s
125 -1.912981 6 C s 213 1.921635 11 H s
97 1.380473 4 H s 107 1.299441 5 H s
203 1.280335 10 H s 78 -1.254323 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776200D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.859149 2 C s 129 -2.613330 6 C s
125 -2.318991 6 C s 47 2.102433 2 C s
6 -1.987069 1 Cl s 150 1.985757 7 Cl s
79 -1.382093 3 C pz 48 1.251271 2 C px
213 1.239135 11 H s 107 1.074743 5 H s
Vector 162 Occ=0.000000D+00 E= 2.797888D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.337150 2 C s 129 -3.324393 6 C s
193 3.121389 9 H s 203 -3.121954 10 H s
48 2.998337 2 C px 97 2.611680 4 H s
107 -2.591365 5 H s 127 2.507834 6 C py
47 2.443310 2 C s 125 -2.450011 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904930D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.328545 3 C s 193 -2.066915 9 H s
203 -2.071001 10 H s 47 2.015682 2 C s
125 2.014125 6 C s 51 -1.617964 2 C s
129 -1.620141 6 C s 213 -0.793352 11 H s
183 -0.784098 8 H s 98 -0.671631 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066749D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.213885 8 H s 213 2.216087 11 H s
76 -1.780664 3 C s 128 1.222952 6 C pz
141 1.055662 6 C dxz 51 0.989210 2 C s
129 0.989903 6 C s 49 0.939191 2 C py
62 0.876273 2 C dxy 64 -0.819120 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071711D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.092482 9 H s 203 2.096216 10 H s
97 2.057541 4 H s 107 -2.061533 5 H s
79 1.933650 3 C pz 48 -1.494191 2 C px
125 1.473021 6 C s 47 -1.453726 2 C s
128 -1.428449 6 C pz 78 -1.297466 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136382D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.065116 3 C s 125 -3.611598 6 C s
47 -3.588368 2 C s 80 3.263003 3 C s
51 -2.009895 2 C s 129 -1.983388 6 C s
78 -1.550989 3 C py 107 1.515476 5 H s
97 1.502867 4 H s 126 1.338083 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150031D+00
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.563012 2 C pz 47 1.451642 2 C s
125 -1.405840 6 C s 77 1.303501 3 C px
126 1.199851 6 C px 82 -1.105054 3 C py
81 -1.032556 3 C px 128 0.940518 6 C pz
78 0.924498 3 C py 131 0.923998 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176581D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.848807 6 C py 77 -1.458911 3 C px
18 -1.422350 1 Cl pz 50 -1.378686 2 C pz
79 -1.332043 3 C pz 6 -1.287738 1 Cl s
49 -1.288690 2 C py 97 -1.284423 4 H s
107 1.275327 5 H s 150 1.278650 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.198658D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.922808 3 C s 51 -2.117050 2 C s
129 -2.121379 6 C s 50 -1.743483 2 C pz
80 1.615018 3 C s 46 -1.544468 2 C pz
18 -1.416847 1 Cl pz 124 1.226358 6 C pz
121 -1.202557 6 C s 43 -1.190358 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256019D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.141165 2 C s 125 -4.133469 6 C s
193 2.584566 9 H s 203 -2.591086 10 H s
43 -2.569587 2 C s 121 2.565535 6 C s
61 -2.145850 2 C dxx 183 1.999086 8 H s
213 -1.988753 11 H s 126 1.878342 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280055D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.059975 3 C s 125 -2.376175 6 C s
47 -2.344031 2 C s 129 2.156820 6 C s
51 2.125586 2 C s 80 -2.025745 3 C s
78 -1.489806 3 C py 193 1.316665 9 H s
203 1.303081 10 H s 62 -1.217533 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309115D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.746864 3 C s 51 -2.991954 2 C s
129 -2.923282 6 C s 126 -1.302966 6 C px
72 -1.106438 3 C s 62 1.059998 2 C dxy
94 -1.004500 3 C dyz 48 0.963148 2 C px
90 -0.865934 3 C dxx 76 -0.812939 3 C s
Vector 173 Occ=0.000000D+00 E= 3.314539D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.355690 6 C s 51 2.240403 2 C s
47 -1.758436 2 C s 125 1.748863 6 C s
43 0.983033 2 C s 121 -0.970777 6 C s
65 -0.948711 2 C dyz 137 -0.916522 6 C dyz
140 -0.846049 6 C dxy 144 -0.836821 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351206D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.897566 2 C s 129 -3.876695 6 C s
79 -2.178628 3 C pz 49 -1.603780 2 C py
62 -1.592896 2 C dxy 183 -1.474614 8 H s
213 1.471646 11 H s 78 1.294606 3 C py
193 -1.237464 9 H s 203 1.238135 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392602D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.757262 3 C px 51 -3.341600 2 C s
129 3.320663 6 C s 125 -3.197279 6 C s
47 3.153083 2 C s 81 -1.938957 3 C px
78 1.677196 3 C py 79 1.598341 3 C pz
94 -1.543363 3 C dyz 126 1.548362 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397532D+00
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.720820 6 C s 51 3.687088 2 C s
183 -2.500137 8 H s 213 2.503811 11 H s
97 -1.920526 4 H s 107 1.923003 5 H s
128 1.907216 6 C pz 48 1.809983 2 C px
124 1.816582 6 C pz 193 1.632782 9 H s
Vector 177 Occ=0.000000D+00 E= 3.400176D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.118991 8 H s 213 2.104321 11 H s
80 1.915535 3 C s 92 -1.668332 3 C dxz
49 1.648923 2 C py 72 -1.646303 3 C s
129 -1.604331 6 C s 51 -1.528485 2 C s
97 1.523406 4 H s 107 1.525395 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413906D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.037252 3 C s 80 1.861119 3 C s
47 -1.796395 2 C s 125 -1.729110 6 C s
94 1.551929 3 C dyz 126 1.501380 6 C px
92 1.412882 3 C dxz 50 -1.131408 2 C pz
65 -1.079935 2 C dyz 78 -1.083599 3 C py
Vector 179 Occ=0.000000D+00 E= 3.489287D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.613179 3 C s 72 2.532923 3 C s
97 -2.499152 4 H s 107 -2.483197 5 H s
47 -2.148577 2 C s 125 -2.139937 6 C s
126 1.913809 6 C px 92 -1.807497 3 C dxz
93 1.785170 3 C dyy 193 -1.686147 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505320D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.775958 3 C dxy 85 -1.402746 3 C dxy
80 1.263509 3 C s 63 1.227799 2 C dxz
140 1.068160 6 C dxy 92 0.921303 3 C dxz
94 -0.893468 3 C dyz 97 0.875593 4 H s
107 0.859683 5 H s 88 0.801169 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558202D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.607134 4 H s 107 -3.611753 5 H s
51 3.402184 2 C s 129 -3.401272 6 C s
75 2.419434 3 C pz 47 -2.279371 2 C s
125 2.284823 6 C s 92 -2.130267 3 C dxz
93 -1.906871 3 C dyy 79 1.825089 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.582049D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.817380 2 C s 129 -2.754009 6 C s
47 -2.172799 2 C s 125 1.967940 6 C s
63 -1.629438 2 C dxz 203 -1.592715 10 H s
143 1.531423 6 C dyz 141 1.428075 6 C dxz
140 1.313188 6 C dxy 193 1.133571 9 H s
Vector 183 Occ=0.000000D+00 E= 3.586855D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.790360 9 H s 203 2.561071 10 H s
95 -2.399532 3 C dzz 76 2.167202 3 C s
61 -2.080334 2 C dxx 94 1.980510 3 C dyz
72 -1.881912 3 C s 213 -1.852077 11 H s
183 -1.698635 8 H s 48 1.581631 2 C px
Vector 184 Occ=0.000000D+00 E= 3.680347D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.562017 3 C s 51 -4.763803 2 C s
129 -4.741974 6 C s 98 -1.155556 4 H s
108 -1.154138 5 H s 122 -1.102028 6 C px
130 1.006425 6 C px 91 -0.977705 3 C dxy
203 0.914079 10 H s 74 0.903712 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724146D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.196264 6 C s 51 2.180359 2 C s
48 1.238503 2 C px 52 1.224865 2 C px
125 -1.136670 6 C s 47 1.127208 2 C s
128 1.101278 6 C pz 6 -0.965838 1 Cl s
79 -0.962699 3 C pz 150 0.965118 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777623D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.238636 3 C s 129 -1.923664 6 C s
51 -1.908037 2 C s 76 1.705609 3 C s
125 -0.961698 6 C s 47 -0.947331 2 C s
57 -0.578530 2 C dxz 22 0.569048 1 Cl s
166 0.571430 7 Cl s 48 -0.567008 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785748D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.894263 2 C s 125 -0.875939 6 C s
141 -0.671763 6 C dxz 62 0.635130 2 C dxy
129 0.620410 6 C s 51 -0.602758 2 C s
79 -0.581460 3 C pz 213 -0.520947 11 H s
183 0.518242 8 H s 64 -0.483702 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829425D+00
MO Center= -6.2D-01, 8.6D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.475737 3 C s 51 -2.665856 2 C s
129 -2.673107 6 C s 76 -1.771596 3 C s
78 1.168638 3 C py 97 -1.163940 4 H s
107 -1.161682 5 H s 72 1.084570 3 C s
108 -0.958576 5 H s 98 -0.949005 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847213D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.357334 3 C pz 193 -1.228241 9 H s
203 1.227926 10 H s 98 1.066765 4 H s
79 1.054618 3 C pz 108 -1.052430 5 H s
78 -1.022689 3 C py 61 0.975774 2 C dxx
43 0.890539 2 C s 121 -0.891942 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883518D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.299623 3 C s 129 -1.983610 6 C s
51 -1.961913 2 C s 82 -0.681030 3 C py
97 -0.634542 4 H s 107 -0.626370 5 H s
128 0.606294 6 C pz 6 -0.597057 1 Cl s
150 -0.599360 7 Cl s 100 -0.571422 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924851D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.034345 2 C s 129 -3.015108 6 C s
79 -1.607008 3 C pz 49 -1.131766 2 C py
6 0.970549 1 Cl s 150 -0.967779 7 Cl s
47 -0.895495 2 C s 125 0.875532 6 C s
81 0.857805 3 C px 126 -0.840802 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951348D+00
MO Center= -3.5D-01, 4.2D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.519888 2 C s 129 -2.482558 6 C s
50 -1.161644 2 C pz 127 0.966290 6 C py
81 0.857876 3 C px 77 -0.816237 3 C px
82 0.808559 3 C py 191 0.658309 8 H pz
130 0.654306 6 C px 188 -0.615042 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955353D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.445043 3 C s 50 -1.432568 2 C pz
80 1.278751 3 C s 72 -1.254780 3 C s
125 -1.088562 6 C s 47 -1.083143 2 C s
127 -1.007480 6 C py 6 -0.971620 1 Cl s
150 -0.973859 7 Cl s 126 0.925358 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030277D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.385326 2 C s 129 -3.391266 6 C s
22 -1.185185 1 Cl s 166 1.189009 7 Cl s
193 -1.179840 9 H s 203 1.180746 10 H s
77 -1.170532 3 C px 122 -1.034739 6 C px
209 -0.748396 10 H px 81 0.737698 3 C px
Vector 195 Occ=0.000000D+00 E= 4.054174D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.475576 3 C s 47 -2.846526 2 C s
125 -2.826514 6 C s 80 2.653185 3 C s
78 -1.406236 3 C py 72 -1.269238 3 C s
48 -1.176300 2 C px 51 -1.122747 2 C s
126 1.089447 6 C px 129 -1.078736 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089481D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.497960 2 C s 129 -4.495636 6 C s
22 -2.093025 1 Cl s 166 2.092616 7 Cl s
47 1.674079 2 C s 125 -1.680093 6 C s
6 1.136591 1 Cl s 150 -1.138768 7 Cl s
73 -1.102169 3 C px 184 -1.036868 8 H s
Vector 197 Occ=0.000000D+00 E= 4.139017D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.708512 3 C s 76 2.420251 3 C s
72 -1.366427 3 C s 78 -1.310864 3 C py
95 -1.132777 3 C dzz 47 0.960955 2 C s
77 0.956319 3 C px 125 0.960670 6 C s
126 -0.937943 6 C px 61 -0.922723 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.321045D+00
MO Center= -1.8D-01, 2.5D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.647182 1 Cl s 150 5.668252 7 Cl s
51 4.104937 2 C s 129 4.108440 6 C s
22 -3.961188 1 Cl s 166 -3.968331 7 Cl s
5 2.714387 1 Cl s 149 2.724859 7 Cl s
37 -2.186919 1 Cl dzz 179 -2.135726 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399825D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.667325 1 Cl s 150 -8.565780 7 Cl s
5 4.717150 1 Cl s 149 -4.662652 7 Cl s
32 -3.245100 1 Cl dxx 35 -3.227385 1 Cl dyy
176 3.201689 7 Cl dxx 37 -3.150131 1 Cl dzz
179 3.148166 7 Cl dyy 181 3.159782 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411333D+00
MO Center= 8.1D-03, 4.5D-03, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.866502 7 Cl s 6 6.753530 1 Cl s
149 3.621482 7 Cl s 5 3.559898 1 Cl s
176 -2.567845 7 Cl dxx 32 -2.542151 1 Cl dxx
35 -2.538254 1 Cl dyy 181 -2.524595 7 Cl dzz
179 -2.499360 7 Cl dyy 37 -2.387256 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645193D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.589477 6 C s 51 5.547891 2 C s
22 -1.973694 1 Cl s 166 1.977714 7 Cl s
73 1.412847 3 C px 122 1.150363 6 C px
214 1.003955 11 H s 77 0.995526 3 C px
184 -0.999390 8 H s 45 0.983085 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735415D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.653342 3 C s 51 -3.689761 2 C s
129 -3.646755 6 C s 76 -1.845389 3 C s
72 1.455869 3 C s 47 1.372088 2 C s
125 1.376262 6 C s 90 1.169016 3 C dxx
93 0.992496 3 C dyy 95 0.929185 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.864057D+00
MO Center= -5.1D-01, 1.2D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.340054 6 C s 51 -2.040176 2 C s
52 -1.512354 2 C px 184 0.993844 8 H s
131 -0.968450 6 C py 183 -0.864399 8 H s
214 -0.856767 11 H s 132 -0.819021 6 C pz
44 0.792330 2 C px 213 0.771434 11 H s
Vector 204 Occ=0.000000D+00 E= 4.864801D+00
MO Center= -6.0D-02, 6.6D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.658075 3 C s 51 -1.523803 2 C s
76 -1.222603 3 C s 72 1.105186 3 C s
44 -0.994180 2 C px 129 -0.974943 6 C s
203 -0.957484 10 H s 95 0.906476 3 C dzz
193 -0.900887 9 H s 93 0.815280 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923850D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.346672 2 C s 129 -2.356357 6 C s
82 1.244468 3 C py 75 1.214333 3 C pz
97 1.108342 4 H s 107 -1.108985 5 H s
83 -1.067794 3 C pz 98 -1.049513 4 H s
108 1.048287 5 H s 74 -0.894310 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592048D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.432333 2 C s 125 -6.386980 6 C s
43 4.231285 2 C s 121 -4.175013 6 C s
55 -2.273225 2 C dxx 58 -2.280308 2 C dyy
60 -2.284376 2 C dzz 136 2.257676 6 C dyy
138 2.257559 6 C dzz 61 -2.238069 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599299D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.148761 6 C s 121 4.068467 6 C s
47 4.046825 2 C s 43 4.001564 2 C s
76 3.689234 3 C s 72 3.373165 3 C s
133 -2.018369 6 C dxx 136 -1.991680 6 C dyy
138 -1.987059 6 C dzz 55 -1.959578 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677880D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.692796 3 C s 72 4.985421 3 C s
47 -4.233106 2 C s 125 -4.202123 6 C s
87 -2.757415 3 C dyy 89 -2.762970 3 C dzz
84 -2.726463 3 C dxx 95 -2.628108 3 C dzz
93 -2.567947 3 C dyy 90 -2.490593 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416512D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.817764 7 Cl s 6 3.767640 1 Cl s
149 3.428139 7 Cl s 5 3.382544 1 Cl s
147 -2.237334 7 Cl s 3 -2.207991 1 Cl s
170 -1.869328 7 Cl dxx 173 -1.869479 7 Cl dyy
175 -1.870261 7 Cl dzz 26 -1.843310 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417544D+01
MO Center= 2.1D-01, -3.1D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.806968 1 Cl s 150 -3.757102 7 Cl s
5 3.478738 1 Cl s 149 -3.433713 7 Cl s
3 -2.237429 1 Cl s 147 2.208087 7 Cl s
26 -1.875894 1 Cl dxx 29 -1.877798 1 Cl dyy
31 -1.881273 1 Cl dzz 170 1.852451 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582998D+01
MO Center= 2.3D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.131258 1 Cl py 8 2.114472 1 Cl py
156 2.062619 7 Cl pz 153 2.046470 7 Cl pz
14 -1.519946 1 Cl py 159 -1.472127 7 Cl pz
10 -1.169884 1 Cl px 7 -1.160711 1 Cl px
154 -1.020486 7 Cl px 151 -1.012371 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585715D+01
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.365784 1 Cl py 8 2.347619 1 Cl py
156 -1.842354 7 Cl pz 153 -1.828273 7 Cl pz
14 -1.689117 1 Cl py 154 1.488189 7 Cl px
151 1.476707 7 Cl px 159 1.315790 7 Cl pz
157 -1.062182 7 Cl px 17 0.926113 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598049D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.354521 1 Cl px 7 2.339155 1 Cl px
13 -1.698087 1 Cl px 154 1.652126 7 Cl px
151 1.641215 7 Cl px 155 1.624812 7 Cl py
152 1.614326 7 Cl py 157 -1.190505 7 Cl px
158 -1.173079 7 Cl py 129 1.136852 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601123D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.235716 3 C s 10 2.118765 1 Cl px
7 2.105446 1 Cl px 154 -2.031660 7 Cl px
151 -2.018761 7 Cl px 13 -1.530456 1 Cl px
157 1.466089 7 Cl px 155 -1.287020 7 Cl py
152 -1.279019 7 Cl py 11 1.184474 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695810D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.489333 1 Cl pz 12 2.482576 1 Cl pz
152 1.958524 7 Cl py 15 -1.946509 1 Cl pz
155 1.953108 7 Cl py 158 -1.532881 7 Cl py
18 1.463759 1 Cl pz 153 -1.280494 7 Cl pz
156 -1.276915 7 Cl pz 76 -1.242791 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725423D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.537516 1 Cl pz 12 2.524960 1 Cl pz
47 -2.190718 2 C s 125 2.190232 6 C s
15 -2.009860 1 Cl pz 152 -1.817788 7 Cl py
155 -1.808488 7 Cl py 18 1.545913 1 Cl pz
158 1.443723 7 Cl py 153 1.430835 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476875D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.945896 3 C s 47 3.931516 2 C s
125 3.943773 6 C s 72 3.791320 3 C s
43 3.311520 2 C s 121 3.316325 6 C s
68 -2.889465 3 C s 39 -2.438476 2 C s
117 -2.443420 6 C s 80 -2.142038 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495286D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.562735 2 C s 125 -7.565755 6 C s
43 3.525388 2 C s 121 -3.522390 6 C s
39 -3.191146 2 C s 117 3.190459 6 C s
61 -2.456442 2 C dxx 142 2.404784 6 C dyy
66 -2.272889 2 C dzz 144 2.246603 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549617D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.706911 3 C s 47 -5.922036 2 C s
125 -5.908293 6 C s 72 3.566516 3 C s
68 -3.503288 3 C s 95 -2.713014 3 C dzz
80 2.649912 3 C s 93 -2.637025 3 C dyy
90 -2.564029 3 C dxx 87 -2.147469 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211414D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411974 7 Cl s 2 1.386643 1 Cl s
147 -1.259856 7 Cl s 3 -1.237249 1 Cl s
145 -1.109653 7 Cl s 1 -1.089747 1 Cl s
150 0.861288 7 Cl s 6 0.845883 1 Cl s
149 0.768648 7 Cl s 5 0.754665 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412039 1 Cl s 146 -1.386709 7 Cl s
3 -1.260181 1 Cl s 147 1.237580 7 Cl s
1 -1.109667 1 Cl s 145 1.089760 7 Cl s
6 0.856956 1 Cl s 150 -0.841546 7 Cl s
5 0.779799 1 Cl s 149 -0.765996 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.971 0.967 0.971
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.967 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.982 0.991 0.980 0.890 0.882 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.998 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.897 0.887 0.977 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.983 0.985 0.958 0.962 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.990 0.958 0.729 0.732
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.721 0.732 0.989 0.991 0.987 0.992 0.978 0.988 0.989 0.980
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.994 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.970
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.971 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.982 0.982 1.000 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.997 0.960 0.962 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.986 0.986 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01498176 y = 0.02266438 z = 0.01469439
moments of inertia (a.u.)
------------------
964.654392220798 84.201817081597 -495.175642477095
84.201817081597 1312.786611472415 54.305383589188
-495.175642477095 54.305383589188 640.215354394719
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.387081 1.601465 1.830938 -3.819484
1 0 1 0 0.531075 -2.252327 -2.562681 5.346084
1 0 0 1 0.342574 -1.452290 -1.651443 3.446306
2 2 0 0 -24.090563 -146.879499 -140.861941 263.650876
2 1 1 0 0.417077 19.305786 18.347887 -37.236597
2 1 0 1 2.686413 -121.326515 -115.828040 239.840968
2 0 2 0 -27.068323 -58.960268 -56.623907 88.515851
2 0 1 1 0.512177 10.551750 9.666506 -19.706079
2 0 0 2 -24.790870 -220.280174 -210.200160 405.689465
Line search:
step= 1.00 grad=-2.8D-06 hess= 1.0D-06 energy= -1037.576383 mode=accept
new step= 1.00 predicted energy= -1037.576383
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.90139367 -0.00957902 -1.94130091
2 C 6.0000 -1.29725645 -0.16165786 -0.22659252
3 C 6.0000 -0.68402044 0.93656190 0.60338367
4 H 1.0000 -0.93755197 1.91663375 0.19120480
5 H 1.0000 -1.10504138 0.88135309 1.61053850
6 C 6.0000 0.81791766 0.81829600 0.64966069
7 Cl 17.0000 1.35411847 -0.60673548 1.54447536
8 H 1.0000 -0.89180394 -1.14797988 0.07019608
9 H 1.0000 -2.38525896 -0.25583501 -0.16879891
10 H 1.0000 1.35335434 1.67046881 1.07730920
11 H 1.0000 1.22895168 0.68253147 -0.36941942
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.6913799883
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8194839093 5.3460837788 3.4463064654
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1413.1
Time prior to 1st pass: 1413.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763830584 -1.32D+03 1.23D-06 7.97D-09 1423.6
2.83D-06 8.78D-09
d= 0,ls=0.0,diis 2 -1037.5763830109 4.75D-08 4.06D-06 7.47D-08 1436.6
9.92D-06 8.35D-08
Total DFT energy = -1037.576383010859
One electron energy = -1967.902755507342
Coulomb energy = 726.853466016521
Exchange-Corr. energy = -74.218473508373
Nuclear repulsion energy = 277.691379988334
Numeric. integr. density = 56.999975995899
Total iterative time = 23.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019741D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019734D+02
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050211D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565134 6 C s 117 0.455321 6 C s
125 0.058726 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050180D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565134 2 C s 39 0.455320 2 C s
47 0.058704 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044530D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.064966 3 C s
Vector 6 Occ=1.000000D+00 E=-9.781206D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609567 7 Cl s 147 0.503602 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780604D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609569 1 Cl s 3 0.503599 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515924D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.870748 7 Cl pz 152 0.861106 7 Cl py
156 0.233761 7 Cl pz 155 0.231182 7 Cl py
151 -0.129096 7 Cl px 159 0.037603 7 Cl pz
158 0.037378 7 Cl py 154 -0.034660 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515475D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.855564 7 Cl pz 152 0.812091 7 Cl py
151 -0.352335 7 Cl px 156 -0.229703 7 Cl pz
155 0.218040 7 Cl py 154 -0.094599 7 Cl px
159 -0.037301 7 Cl pz 158 0.035603 7 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515303D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.014238 1 Cl px 8 -0.680753 1 Cl py
10 0.272288 1 Cl px 11 -0.182757 1 Cl py
9 -0.155733 1 Cl pz 13 0.043927 1 Cl px
12 -0.041816 1 Cl pz 14 -0.029440 1 Cl py
Vector 11 Occ=1.000000D+00 E=-7.514869D+00
MO Center= -9.0D-01, -9.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195457 1 Cl pz 12 0.320965 1 Cl pz
8 -0.293816 1 Cl py 11 -0.078881 1 Cl py
15 0.052278 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505876D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173085 7 Cl px 152 0.338997 7 Cl py
154 0.314866 7 Cl px 153 -0.161327 7 Cl pz
155 0.090990 7 Cl py 157 0.050215 7 Cl px
156 -0.043301 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505275D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.983402 1 Cl py 7 0.698367 1 Cl px
11 0.263953 1 Cl py 9 0.249543 1 Cl pz
10 0.187448 1 Cl px 12 0.066980 1 Cl pz
14 0.042099 1 Cl py 13 0.029900 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138581D+00
MO Center= 3.4D-03, 2.0D-02, 3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.400166 7 Cl s 5 0.392024 1 Cl s
148 -0.217272 7 Cl s 4 -0.212866 1 Cl s
121 0.194002 6 C s 43 0.191196 2 C s
72 0.143328 3 C s 150 0.119089 7 Cl s
6 0.116563 1 Cl s 147 -0.117036 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115778D+00
MO Center= 8.6D-02, -1.4D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.470677 1 Cl s 149 -0.464632 7 Cl s
4 -0.256007 1 Cl s 148 0.252701 7 Cl s
43 0.161718 2 C s 121 -0.158041 6 C s
6 0.150289 1 Cl s 150 -0.148458 7 Cl s
3 -0.137936 1 Cl s 147 0.136152 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005362D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.330168 1 Cl s 149 0.329604 7 Cl s
72 -0.327416 3 C s 4 -0.177726 1 Cl s
148 -0.177397 7 Cl s 121 -0.169808 6 C s
43 -0.168919 2 C s 6 0.119752 1 Cl s
150 0.119535 7 Cl s 68 0.118598 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115154D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315740 2 C s 121 -0.315848 6 C s
5 -0.248097 1 Cl s 149 0.247978 7 Cl s
4 0.133616 1 Cl s 148 -0.133528 7 Cl s
6 -0.107955 1 Cl s 150 0.107883 7 Cl s
39 -0.104502 2 C s 117 0.104524 6 C s
Vector 18 Occ=1.000000D+00 E=-8.267972D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267800 3 C s 43 -0.207834 2 C s
121 -0.207195 6 C s 5 0.160437 1 Cl s
149 0.160053 7 Cl s 76 0.136532 3 C s
122 -0.098685 6 C px 18 -0.094331 1 Cl pz
68 -0.094510 3 C s 45 0.093688 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252387D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183194 2 C px 80 -0.180386 3 C s
193 -0.146434 9 H s 203 -0.146704 10 H s
16 0.130298 1 Cl px 40 0.126045 2 C px
124 -0.116847 6 C pz 123 -0.114501 6 C py
48 0.104336 2 C px 202 -0.096937 10 H s
Vector 20 Occ=1.000000D+00 E=-7.143522D-01
MO Center= -2.5D-01, 3.5D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159237 3 C pz 124 0.143072 6 C pz
18 -0.139003 1 Cl pz 45 -0.138897 2 C py
51 0.139309 2 C s 129 -0.138805 6 C s
160 -0.124388 7 Cl px 161 0.121300 7 Cl py
183 0.119452 8 H s 213 -0.119271 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761632D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.205270 1 Cl pz 162 0.198048 7 Cl pz
123 0.158979 6 C py 9 -0.129701 1 Cl pz
73 0.126698 3 C px 46 -0.124281 2 C pz
161 -0.124171 7 Cl py 153 -0.122943 7 Cl pz
150 0.115988 7 Cl s 6 -0.115232 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.575811D-01
MO Center= 3.7D-02, -5.4D-02, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250838 1 Cl pz 161 0.247777 7 Cl py
9 -0.157150 1 Cl pz 152 -0.153996 7 Cl py
124 0.140285 6 C pz 160 -0.135741 7 Cl px
46 -0.129386 2 C pz 45 0.125278 2 C py
15 0.114843 1 Cl pz 158 0.112438 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344175D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214448 1 Cl px 44 0.170409 2 C px
122 0.169523 6 C px 73 -0.152707 3 C px
161 0.147137 7 Cl py 48 0.132008 2 C px
7 -0.130398 1 Cl px 160 0.129275 7 Cl px
40 0.112995 2 C px 193 -0.112615 9 H s
Vector 24 Occ=1.000000D+00 E=-6.165838D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.251006 7 Cl pz 17 0.203767 1 Cl py
18 -0.167461 1 Cl pz 153 -0.153069 7 Cl pz
74 -0.144865 3 C py 8 -0.123300 1 Cl py
97 -0.120476 4 H s 107 -0.120291 5 H s
159 0.113081 7 Cl pz 165 0.111161 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848688D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198900 7 Cl py 18 0.191610 1 Cl pz
75 0.186630 3 C pz 97 -0.175482 4 H s
107 0.175275 5 H s 51 -0.153962 2 C s
129 0.153615 6 C s 74 -0.145543 3 C py
79 0.140834 3 C pz 71 0.129168 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.588587D-01
MO Center= 1.2D-01, -1.4D-01, -7.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.331444 7 Cl pz 16 0.271880 1 Cl px
17 -0.249090 1 Cl py 153 -0.197311 7 Cl pz
165 0.188911 7 Cl pz 161 0.177176 7 Cl py
7 -0.160758 1 Cl px 19 0.158923 1 Cl px
8 0.147567 1 Cl py 159 0.148195 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.466403D-01
MO Center= 1.7D-01, -2.1D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.509009 3 C s 16 -0.351971 1 Cl px
160 0.341786 7 Cl px 7 0.209813 1 Cl px
19 -0.210107 1 Cl px 151 -0.203887 7 Cl px
163 0.202673 7 Cl px 161 0.187545 7 Cl py
17 -0.164477 1 Cl py 13 -0.157655 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.403221D-01
MO Center= 1.4D-02, -3.2D-02, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.315858 1 Cl py 162 0.269143 7 Cl pz
8 -0.185996 1 Cl py 20 0.184428 1 Cl py
160 -0.182606 7 Cl px 153 -0.157842 7 Cl pz
16 -0.155132 1 Cl px 165 0.155322 7 Cl pz
14 0.139517 1 Cl py 161 0.128811 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321977D-01
MO Center= 4.8D-02, -9.3D-02, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.358422 7 Cl px 17 0.316285 1 Cl py
163 0.216128 7 Cl px 16 0.214872 1 Cl px
151 -0.213317 7 Cl px 20 0.189903 1 Cl py
8 -0.187665 1 Cl py 157 0.160477 7 Cl px
14 0.140949 1 Cl py 19 0.132669 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.770803D-01
MO Center= 2.2D-02, 3.9D-03, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600847 6 C s 51 1.576165 2 C s
166 -1.129983 7 Cl s 22 -1.106219 1 Cl s
80 -1.001012 3 C s 125 0.744225 6 C s
47 0.736313 2 C s 54 -0.485075 2 C pz
131 -0.439945 6 C py 21 -0.404580 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.702053D-01
MO Center= -2.9D-02, 6.5D-03, -1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.067054 2 C s 129 1.029577 6 C s
22 1.020519 1 Cl s 166 -0.996651 7 Cl s
54 0.501661 2 C pz 25 0.387098 1 Cl pz
21 0.377032 1 Cl pz 47 -0.366795 2 C s
131 -0.357270 6 C py 125 0.350325 6 C s
Vector 32 Occ=0.000000D+00 E=-1.452866D-01
MO Center= -7.8D-02, 1.2D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.313558 3 C s 76 0.871419 3 C s
185 -0.760693 8 H s 215 -0.762776 11 H s
53 -0.534012 2 C py 205 -0.495533 10 H s
195 -0.491729 9 H s 130 0.437042 6 C px
22 0.434305 1 Cl s 166 0.435711 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193251D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.153413 3 C s 215 1.166783 11 H s
185 1.125260 8 H s 129 -1.116390 6 C s
51 -1.077350 2 C s 109 -0.740113 5 H s
99 -0.688659 4 H s 195 -0.651859 9 H s
205 -0.614975 10 H s 76 0.609495 3 C s
Vector 34 Occ=0.000000D+00 E=-1.189273D-01
MO Center= -3.3D-01, 4.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.024157 4 H s 109 -0.991314 5 H s
51 0.834978 2 C s 185 -0.801775 8 H s
129 -0.774505 6 C s 205 0.762505 10 H s
215 0.740243 11 H s 195 -0.729163 9 H s
83 0.692301 3 C pz 98 0.417981 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062443D-01
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.473185 6 C py 195 1.455004 9 H s
205 -1.452771 10 H s 99 1.317282 4 H s
109 -1.318504 5 H s 82 -1.153053 3 C py
54 -1.069611 2 C pz 81 -1.029762 3 C px
52 1.015838 2 C px 22 -0.790109 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773015D-02
MO Center= -5.6D-01, 7.8D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.015646 3 C s 195 1.921691 9 H s
205 1.925309 10 H s 129 -1.669844 6 C s
51 -1.653236 2 C s 99 -1.436905 4 H s
109 -1.439387 5 H s 215 -0.802467 11 H s
185 -0.789427 8 H s 131 -0.777591 6 C py
Vector 37 Occ=0.000000D+00 E=-8.519334D-02
MO Center= -1.7D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.725984 3 C s 51 -10.595556 2 C s
129 -10.621692 6 C s 82 -3.019403 3 C py
130 2.937476 6 C px 52 -2.260344 2 C px
76 2.236013 3 C s 81 2.205674 3 C px
53 -2.149122 2 C py 83 -1.933796 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.717449D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.316516 8 H s 215 -2.312937 11 H s
99 1.283673 4 H s 109 -1.280528 5 H s
195 -1.213484 9 H s 205 1.205409 10 H s
132 -1.037333 6 C pz 54 -0.975959 2 C pz
22 -0.809684 1 Cl s 166 0.799329 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.220400D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.288901 2 C s 129 -5.245794 6 C s
130 2.780562 6 C px 53 2.262716 2 C py
52 1.942974 2 C px 83 1.868902 3 C pz
99 1.532411 4 H s 109 -1.527062 5 H s
22 -1.400933 1 Cl s 166 1.391459 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285676D-02
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.578140 3 C s 22 2.474008 1 Cl s
166 2.486162 7 Cl s 129 -1.957719 6 C s
51 -1.918545 2 C s 54 1.536869 2 C pz
82 1.370076 3 C py 131 1.337991 6 C py
25 1.134175 1 Cl pz 81 -1.002349 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201873D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.073033 2 C s 129 -5.069640 6 C s
22 -2.613397 1 Cl s 166 2.583556 7 Cl s
99 -2.390152 4 H s 109 2.393393 5 H s
185 -2.002045 8 H s 215 2.004643 11 H s
131 1.982934 6 C py 52 1.851411 2 C px
Vector 42 Occ=0.000000D+00 E=-3.426137D-02
MO Center= 5.9D-01, -7.8D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.063449 3 C s 166 -1.675336 7 Cl s
22 -1.641645 1 Cl s 51 -1.617779 2 C s
129 -1.410427 6 C s 25 -1.382241 1 Cl pz
167 1.313517 7 Cl px 195 0.940246 9 H s
205 0.934276 10 H s 168 -0.802426 7 Cl py
Vector 43 Occ=0.000000D+00 E=-2.874291D-02
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.679302 3 C s 129 -8.819271 6 C s
51 -8.626234 2 C s 130 3.582207 6 C px
82 -2.534433 3 C py 54 -2.292045 2 C pz
52 -2.163187 2 C px 53 -1.914251 2 C py
81 1.909681 3 C px 76 1.739854 3 C s
Vector 44 Occ=0.000000D+00 E=-2.773161D-02
MO Center= 3.2D-01, -4.6D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.619611 2 C s 129 -10.448913 6 C s
81 4.761546 3 C px 53 3.435835 2 C py
130 3.370832 6 C px 83 2.465202 3 C pz
82 1.938751 3 C py 54 1.642458 2 C pz
25 -1.333342 1 Cl pz 132 -1.264096 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.601403D-02
MO Center= -7.4D-01, 1.0D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.477085 3 C s 51 -1.714511 2 C s
129 -1.720120 6 C s 76 -1.668141 3 C s
166 1.500400 7 Cl s 22 1.483343 1 Cl s
82 -1.327046 3 C py 131 1.201843 6 C py
205 -1.174992 10 H s 195 -1.163604 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232356D-02
MO Center= -1.1D-02, 2.6D-02, -7.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.424473 6 C py 81 -1.397855 3 C px
52 1.382022 2 C px 169 -1.324686 7 Cl pz
82 -1.221031 3 C py 23 -1.143771 1 Cl px
24 0.919106 1 Cl py 51 -0.876953 2 C s
132 0.816455 6 C pz 53 -0.705257 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107408D-02
MO Center= -1.2D-01, 9.2D-02, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.262884 2 C s 80 -3.763263 3 C s
53 2.934937 2 C py 132 -2.537539 6 C pz
129 -2.361666 6 C s 22 -2.007228 1 Cl s
166 1.918822 7 Cl s 83 1.813983 3 C pz
109 1.523073 5 H s 54 -1.356181 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.075955D-02
MO Center= -4.4D-02, 1.4D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.010593 3 C s 129 -10.194084 6 C s
51 -8.395265 2 C s 82 -1.979402 3 C py
81 1.826817 3 C px 99 -1.681215 4 H s
205 1.661748 10 H s 195 1.448108 9 H s
130 1.383372 6 C px 184 1.252637 8 H s
Vector 49 Occ=0.000000D+00 E= 6.504282D-03
MO Center= -2.6D-01, 3.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.350047 6 C s 51 14.149448 2 C s
83 4.023520 3 C pz 81 3.747517 3 C px
166 3.559563 7 Cl s 22 -3.540545 1 Cl s
215 2.896830 11 H s 185 -2.837738 8 H s
99 2.561948 4 H s 109 -2.567270 5 H s
Vector 50 Occ=0.000000D+00 E= 7.612209D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.621782 2 C s 129 10.302868 6 C s
80 -8.313113 3 C s 82 3.219387 3 C py
132 -2.755611 6 C pz 185 -2.471777 8 H s
215 -2.422057 11 H s 81 -2.305652 3 C px
83 2.120985 3 C pz 52 2.062097 2 C px
Vector 51 Occ=0.000000D+00 E= 1.163503D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.338163 2 C s 129 -18.411775 6 C s
52 8.440640 2 C px 195 7.432818 9 H s
205 -7.422808 10 H s 22 -7.189669 1 Cl s
166 7.192981 7 Cl s 131 6.955873 6 C py
130 4.592573 6 C px 215 4.504098 11 H s
Vector 52 Occ=0.000000D+00 E= 1.347181D-02
MO Center= -6.5D-01, 8.9D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.564985 3 C s 185 3.680831 8 H s
215 3.679497 11 H s 109 -3.502752 5 H s
99 -3.481959 4 H s 51 -2.714198 2 C s
129 -2.687595 6 C s 195 -2.620715 9 H s
205 -2.626927 10 H s 52 -2.558236 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531540D-02
MO Center= 3.9D-01, -6.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.730886 6 C s 51 6.615755 2 C s
185 -4.638357 8 H s 215 -4.168194 11 H s
76 2.934370 3 C s 130 2.123110 6 C px
168 -2.093000 7 Cl py 47 -1.823061 2 C s
125 -1.805503 6 C s 23 1.793315 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.602433D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.279903 2 C s 129 -10.386995 6 C s
81 6.697136 3 C px 99 -5.297917 4 H s
109 5.315282 5 H s 82 4.947866 3 C py
195 -4.218665 9 H s 205 4.072232 10 H s
215 -3.982758 11 H s 53 3.498496 2 C py
Vector 55 Occ=0.000000D+00 E= 3.683774D-02
MO Center= -8.4D-02, 1.2D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.101910 3 C pz 185 7.178997 8 H s
215 -7.174232 11 H s 99 6.789043 4 H s
109 -6.761629 5 H s 53 5.365085 2 C py
132 -4.828786 6 C pz 81 4.035365 3 C px
82 -3.538411 3 C py 130 2.827921 6 C px
Vector 56 Occ=0.000000D+00 E= 3.762750D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.938706 2 C px 129 -4.708269 6 C s
51 4.669062 2 C s 83 -3.646449 3 C pz
132 3.063191 6 C pz 195 3.061055 9 H s
205 -3.030604 10 H s 131 2.951196 6 C py
130 2.706525 6 C px 82 2.532028 3 C py
Vector 57 Occ=0.000000D+00 E= 4.503623D-02
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.559319 3 C s 51 -14.517247 2 C s
129 -14.438767 6 C s 205 6.065606 10 H s
195 6.029236 9 H s 109 -4.667948 5 H s
99 -4.618856 4 H s 53 -4.383845 2 C py
215 -3.444238 11 H s 185 -3.356314 8 H s
Vector 58 Occ=0.000000D+00 E= 4.950598D-02
MO Center= 6.5D-02, -9.0D-02, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.406094 1 Cl s 166 -10.396318 7 Cl s
54 8.316398 2 C pz 82 5.883260 3 C py
81 5.222670 3 C px 131 -5.213060 6 C py
132 4.853827 6 C pz 130 4.347627 6 C px
185 -3.770290 8 H s 215 3.734721 11 H s
Vector 59 Occ=0.000000D+00 E= 7.732736D-02
MO Center= -4.4D-01, 6.0D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.522607 3 C s 129 -21.899086 6 C s
51 -21.571379 2 C s 130 9.639314 6 C px
82 -8.802321 3 C py 54 -7.967852 2 C pz
22 -6.998129 1 Cl s 166 -6.952989 7 Cl s
81 6.507722 3 C px 83 -5.681672 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.203379D-02
MO Center= -8.8D-02, 1.3D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.475971 6 C s 51 18.044084 2 C s
80 -17.507806 3 C s 22 -14.048075 1 Cl s
166 -14.116778 7 Cl s 131 -5.561484 6 C py
52 4.873191 2 C px 25 -4.365205 1 Cl pz
54 -2.941567 2 C pz 169 2.877929 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.008649D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.556593 2 C s 129 -33.315087 6 C s
81 13.093778 3 C px 130 10.640567 6 C px
53 8.390763 2 C py 52 6.742043 2 C px
82 6.666043 3 C py 22 -6.377907 1 Cl s
166 6.376908 7 Cl s 83 4.638313 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.966515D-02
MO Center= 3.6D-02, -4.1D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.450985 6 C s 51 9.731424 2 C s
52 8.919042 2 C px 131 7.065281 6 C py
215 5.178847 11 H s 185 -5.065136 8 H s
195 5.037421 9 H s 205 -4.994021 10 H s
132 4.465047 6 C pz 83 4.177939 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.068771D-01
MO Center= -5.6D-02, 8.0D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.696616 2 C s 129 32.498444 6 C s
80 -27.732053 3 C s 22 -11.823506 1 Cl s
166 -11.852998 7 Cl s 76 -7.328429 3 C s
185 -4.245227 8 H s 215 -4.165502 11 H s
184 -3.700421 8 H s 214 -3.660424 11 H s
Vector 64 Occ=0.000000D+00 E= 1.470813D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.357792 2 C s 129 -56.135424 6 C s
22 -20.205640 1 Cl s 166 20.268981 7 Cl s
81 9.988487 3 C px 52 8.278012 2 C px
131 8.293301 6 C py 130 6.473530 6 C px
53 5.839466 2 C py 25 -4.981055 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608482D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.740553 3 C s 129 -10.175742 6 C s
22 -9.666772 1 Cl s 51 -9.588472 2 C s
166 -9.460641 7 Cl s 82 -5.442942 3 C py
54 -4.966440 2 C pz 98 -4.966249 4 H s
108 -4.943757 5 H s 76 4.746336 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912610D-01
MO Center= -6.0D-02, 8.3D-02, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.026617 3 C s 80 -9.994991 3 C s
51 6.716855 2 C s 129 6.612609 6 C s
72 -3.072782 3 C s 82 2.992763 3 C py
81 -2.169760 3 C px 83 1.912431 3 C pz
93 -1.641535 3 C dyy 95 -1.642547 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.978615D-01
MO Center= -4.2D-03, 1.1D-02, 9.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.148058 3 C s 166 -4.393849 7 Cl s
22 -4.304151 1 Cl s 82 -2.279613 3 C py
54 -2.233984 2 C pz 81 1.632948 3 C px
76 -1.538821 3 C s 83 -1.480719 3 C pz
130 1.416748 6 C px 132 1.280556 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221781D-01
MO Center= -8.7D-04, 1.3D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.125305 2 C s 125 -5.127951 6 C s
52 -4.515520 2 C px 131 -3.555549 6 C py
205 2.643197 10 H s 129 2.616494 6 C s
195 -2.624000 9 H s 132 -2.226066 6 C pz
51 -2.162586 2 C s 150 2.166686 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257537D-01
MO Center= 1.4D-01, -1.6D-01, -8.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.272379 2 C s 129 -6.172977 6 C s
52 4.143376 2 C px 130 3.668613 6 C px
131 2.418019 6 C py 205 -2.399844 10 H s
195 2.316031 9 H s 150 2.062039 7 Cl s
6 -2.040883 1 Cl s 81 2.021429 3 C px
Vector 70 Occ=0.000000D+00 E= 2.286457D-01
MO Center= -3.2D-02, 4.4D-02, 7.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.010739 3 C s 22 -7.808956 1 Cl s
166 -7.789130 7 Cl s 51 6.803463 2 C s
129 6.532809 6 C s 131 -5.055609 6 C py
52 4.862144 2 C px 76 3.981573 3 C s
214 -3.542482 11 H s 184 -3.520794 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337764D-01
MO Center= -2.2D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.114339 3 C pz 82 4.764414 3 C py
131 -4.252034 6 C py 51 4.022356 2 C s
52 -3.882687 2 C px 109 3.711081 5 H s
99 -3.650236 4 H s 195 -3.491515 9 H s
205 2.829662 10 H s 125 2.456011 6 C s
Vector 72 Occ=0.000000D+00 E= 2.341356D-01
MO Center= -1.1D-01, 2.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.699544 6 C s 51 17.164587 2 C s
22 -7.335213 1 Cl s 166 -7.191218 7 Cl s
47 4.824211 2 C s 80 -4.680351 3 C s
125 4.502450 6 C s 204 -3.984292 10 H s
194 -3.782822 9 H s 205 -3.250449 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534220D-01
MO Center= -9.4D-02, 1.3D-01, 8.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.301955 6 C pz 83 -5.117378 3 C pz
51 4.936612 2 C s 52 4.873589 2 C px
185 -4.803031 8 H s 215 4.805911 11 H s
129 -4.775737 6 C s 53 -3.655495 2 C py
125 -3.535159 6 C s 47 3.464518 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627726D-01
MO Center= 1.4D-02, -1.6D-02, 1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.758926 3 C s 51 -15.103535 2 C s
129 -15.027234 6 C s 76 -6.533699 3 C s
47 5.154311 2 C s 125 5.137120 6 C s
130 3.680951 6 C px 82 -2.721331 3 C py
53 -2.502393 2 C py 52 -2.248427 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729471D-01
MO Center= -5.2D-03, 3.6D-03, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.192139 6 C s 51 12.962196 2 C s
83 -6.126449 3 C pz 82 5.293505 3 C py
99 -5.296617 4 H s 109 5.288343 5 H s
52 5.045498 2 C px 166 3.961089 7 Cl s
22 -3.935140 1 Cl s 185 -3.937783 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825535D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.607713 3 C s 129 -5.595182 6 C s
51 -5.281908 2 C s 76 -3.377274 3 C s
82 -2.315777 3 C py 6 -1.728705 1 Cl s
81 1.734477 3 C px 150 -1.705180 7 Cl s
83 -1.528631 3 C pz 72 1.363390 3 C s
Vector 77 Occ=0.000000D+00 E= 2.938971D-01
MO Center= -5.4D-02, 7.4D-02, 4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.175329 2 C s 129 -20.170502 6 C s
52 4.934395 2 C px 81 4.850569 3 C px
166 4.282443 7 Cl s 22 -4.222201 1 Cl s
130 4.034605 6 C px 82 3.164116 3 C py
131 2.672769 6 C py 205 -2.632491 10 H s
Vector 78 Occ=0.000000D+00 E= 3.080122D-01
MO Center= 5.9D-03, -9.1D-04, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.891883 3 C s 51 -8.522467 2 C s
129 -8.515952 6 C s 47 -5.487767 2 C s
125 -5.513043 6 C s 130 2.115932 6 C px
82 -2.035936 3 C py 76 -1.916501 3 C s
54 -1.872586 2 C pz 195 1.859336 9 H s
Vector 79 Occ=0.000000D+00 E= 3.155165D-01
MO Center= -1.0D-01, 1.4D-01, 8.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.471516 2 C s 129 -2.418958 6 C s
52 2.371398 2 C px 205 -1.837434 10 H s
195 1.811884 9 H s 215 1.753474 11 H s
185 -1.742638 8 H s 131 1.491272 6 C py
130 1.382318 6 C px 132 1.337219 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273690D-01
MO Center= 2.6D-01, -3.1D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.995241 6 C s 51 5.491011 2 C s
82 3.079927 3 C py 166 2.485191 7 Cl s
81 2.304178 3 C px 109 2.277378 5 H s
195 -2.244359 9 H s 52 -2.230098 2 C px
99 -2.229275 4 H s 83 -1.931118 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.273978D-01
MO Center= -1.9D-02, -2.7D-02, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.744196 1 Cl s 166 8.456214 7 Cl s
80 -5.605850 3 C s 51 -4.996343 2 C s
131 4.517425 6 C py 129 -3.989373 6 C s
52 -3.915762 2 C px 125 -3.223013 6 C s
47 -3.152489 2 C s 205 -2.860179 10 H s
Vector 82 Occ=0.000000D+00 E= 3.403206D-01
MO Center= -1.8D-01, 3.0D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.483225 3 C s 129 -13.411113 6 C s
51 -13.214280 2 C s 166 5.144978 7 Cl s
22 4.534145 1 Cl s 130 2.598394 6 C px
53 -2.080332 2 C py 52 -1.873310 2 C px
109 -1.799556 5 H s 167 -1.700603 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421849D-01
MO Center= -2.0D-01, 2.2D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.533849 6 C s 47 -6.422484 2 C s
22 5.950723 1 Cl s 166 -5.433384 7 Cl s
82 3.963375 3 C py 81 3.530448 3 C px
131 -3.374987 6 C py 54 2.838174 2 C pz
99 -2.810080 4 H s 109 2.630606 5 H s
Vector 84 Occ=0.000000D+00 E= 3.862811D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.164736 3 C s 129 -7.465228 6 C s
51 -7.366823 2 C s 76 4.302118 3 C s
22 -3.903015 1 Cl s 166 -3.896755 7 Cl s
205 2.839458 10 H s 195 2.813276 9 H s
82 -2.639772 3 C py 54 -2.537769 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902305D-01
MO Center= -5.5D-01, 7.7D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.209978 6 C s 47 7.137455 2 C s
51 4.192912 2 C s 129 -4.099059 6 C s
204 3.993265 10 H s 194 -3.959022 9 H s
6 -2.655981 1 Cl s 150 2.653744 7 Cl s
132 -2.434193 6 C pz 52 -2.323622 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950833D-01
MO Center= 2.1D-02, -4.9D-03, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.625282 3 C s 129 -9.289116 6 C s
51 -9.208289 2 C s 125 -6.757483 6 C s
47 -6.692123 2 C s 76 4.556411 3 C s
130 3.342399 6 C px 166 3.131577 7 Cl s
22 3.054740 1 Cl s 53 -2.951503 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005085D-01
MO Center= -8.2D-02, 8.2D-02, 6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.281042 1 Cl s 166 -5.241415 7 Cl s
47 -4.445353 2 C s 125 4.330136 6 C s
131 -3.937340 6 C py 6 -3.072145 1 Cl s
150 3.043208 7 Cl s 52 -2.849815 2 C px
54 2.764545 2 C pz 204 2.272125 10 H s
Vector 88 Occ=0.000000D+00 E= 4.077238D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.494741 3 C s 47 -3.287527 2 C s
125 -3.285338 6 C s 76 -2.996472 3 C s
78 -2.645485 3 C py 99 -2.628220 4 H s
109 -2.618454 5 H s 77 1.933237 3 C px
214 1.713040 11 H s 79 -1.697802 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.273306D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.558536 6 C s 51 6.410532 2 C s
52 5.069429 2 C px 131 5.070215 6 C py
82 -4.212745 3 C py 108 -3.964412 5 H s
98 3.943498 4 H s 83 3.185505 3 C pz
79 3.002592 3 C pz 81 -2.963146 3 C px
Vector 90 Occ=0.000000D+00 E= 4.292302D-01
MO Center= -3.1D-01, 4.1D-01, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.228225 1 Cl s 166 8.243113 7 Cl s
47 6.191702 2 C s 125 6.164493 6 C s
80 -5.253595 3 C s 6 -3.896149 1 Cl s
150 -3.882711 7 Cl s 54 2.857054 2 C pz
82 2.769432 3 C py 131 2.431542 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323744D-01
MO Center= 9.6D-02, -1.3D-01, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.066632 3 C s 51 15.408993 2 C s
129 15.392406 6 C s 47 6.687747 2 C s
125 6.656693 6 C s 6 -5.412831 1 Cl s
76 -5.413089 3 C s 150 -5.416064 7 Cl s
184 -3.410741 8 H s 214 -3.398393 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668303D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.587419 6 C s 47 6.473585 2 C s
6 5.283294 1 Cl s 150 -5.290415 7 Cl s
77 5.085928 3 C px 51 -4.805366 2 C s
130 -4.681777 6 C px 129 4.555564 6 C s
83 -4.353148 3 C pz 22 -4.236919 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.779401D-01
MO Center= -6.5D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.746002 3 C s 76 19.661503 3 C s
51 -16.164570 2 C s 129 -15.138460 6 C s
47 -8.284714 2 C s 125 -7.874833 6 C s
108 -6.755494 5 H s 98 -6.660419 4 H s
72 -4.158027 3 C s 82 -4.047962 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832491D-01
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.804547 6 C s 51 35.349585 2 C s
22 -10.193848 1 Cl s 166 10.060373 7 Cl s
125 -9.793570 6 C s 47 9.552705 2 C s
52 8.081140 2 C px 184 -6.610317 8 H s
214 6.582751 11 H s 82 5.647461 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123135D-01
MO Center= -1.2D-01, 1.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.024257 6 C s 51 -11.614960 2 C s
166 11.513036 7 Cl s 22 11.387038 1 Cl s
80 -8.916772 3 C s 54 3.823795 2 C pz
131 3.707478 6 C py 214 3.534019 11 H s
184 3.500701 8 H s 150 -2.973399 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240491D-01
MO Center= -4.1D-01, 5.5D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.610043 2 C s 129 -20.317858 6 C s
47 -10.404011 2 C s 125 10.404813 6 C s
22 -5.795034 1 Cl s 166 5.659867 7 Cl s
81 5.141822 3 C px 77 -4.203632 3 C px
130 3.831901 6 C px 53 3.299543 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469621D-01
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.897950 3 C s 126 2.710307 6 C px
47 -2.652587 2 C s 125 -2.645343 6 C s
150 -2.241609 7 Cl s 6 -2.203619 1 Cl s
50 -1.948608 2 C pz 72 -1.938174 3 C s
49 -1.797936 2 C py 98 -1.757381 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552207D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.508839 6 C s 51 17.256624 2 C s
22 -7.856310 1 Cl s 166 7.831871 7 Cl s
81 3.135362 3 C px 79 -2.569992 3 C pz
83 2.414891 3 C pz 6 2.374164 1 Cl s
150 -2.361999 7 Cl s 53 2.294707 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670830D-01
MO Center= -1.3D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.436387 3 C s 51 -18.378971 2 C s
129 -18.276575 6 C s 76 -10.663098 3 C s
82 -3.584768 3 C py 130 3.515371 6 C px
125 3.189807 6 C s 47 3.103003 2 C s
81 2.607061 3 C px 72 2.409204 3 C s
Vector 100 Occ=0.000000D+00 E= 5.914479D-01
MO Center= -5.7D-02, 6.7D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.884391 2 C s 129 -4.648183 6 C s
47 -3.410602 2 C s 125 3.366453 6 C s
79 -2.232432 3 C pz 52 1.879248 2 C px
131 1.536598 6 C py 22 -1.427309 1 Cl s
166 1.403821 7 Cl s 127 -1.299676 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231779D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.214290 2 C s 129 -5.138766 6 C s
47 -2.442440 2 C s 125 2.349808 6 C s
48 -2.047150 2 C px 150 1.520449 7 Cl s
6 -1.473421 1 Cl s 43 1.422442 2 C s
121 -1.401305 6 C s 127 -1.400469 6 C py
Vector 102 Occ=0.000000D+00 E= 6.389651D-01
MO Center= -3.3D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.523361 3 C s 125 -9.547351 6 C s
47 -9.496009 2 C s 51 8.056763 2 C s
129 8.088786 6 C s 80 -7.417483 3 C s
6 3.870150 1 Cl s 150 3.874047 7 Cl s
72 -3.621134 3 C s 22 -3.364741 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803507D-01
MO Center= 5.0D-02, -6.9D-02, -4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.560906 2 C s 129 -11.561608 6 C s
47 -10.414242 2 C s 125 10.374458 6 C s
6 6.619921 1 Cl s 150 -6.619153 7 Cl s
22 -4.253803 1 Cl s 166 4.264528 7 Cl s
43 2.660327 2 C s 121 -2.650173 6 C s
Vector 104 Occ=0.000000D+00 E= 6.987934D-01
MO Center= 3.2D-02, -4.4D-02, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.228861 3 C s 6 -6.734202 1 Cl s
150 -6.736482 7 Cl s 72 -4.801966 3 C s
51 -4.473019 2 C s 129 -4.464403 6 C s
47 -3.970737 2 C s 125 -3.967400 6 C s
22 3.668465 1 Cl s 166 3.669093 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852749D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.697075 6 C s 47 5.653073 2 C s
6 -4.704451 1 Cl s 150 4.701119 7 Cl s
83 -3.097573 3 C pz 126 2.229609 6 C px
82 2.192811 3 C py 48 2.146310 2 C px
49 2.104490 2 C py 127 2.001399 6 C py
Vector 106 Occ=0.000000D+00 E= 8.083259D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.371426 3 C s 47 -6.125518 2 C s
125 -6.028870 6 C s 78 -2.520356 3 C py
126 2.184208 6 C px 77 1.841353 3 C px
79 -1.627324 3 C pz 52 1.616331 2 C px
6 1.544557 1 Cl s 49 -1.462008 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367165D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.032444 6 C s 51 5.985112 2 C s
125 -5.711736 6 C s 47 5.674404 2 C s
6 -3.435527 1 Cl s 150 3.414336 7 Cl s
52 2.736785 2 C px 184 -1.893014 8 H s
214 1.899528 11 H s 131 1.751039 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438424D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.259544 3 C s 125 -5.456085 6 C s
47 -5.384037 2 C s 150 2.721398 7 Cl s
6 2.667908 1 Cl s 51 2.413598 2 C s
72 -2.375158 3 C s 78 -2.298255 3 C py
129 2.293545 6 C s 48 -2.218056 2 C px
Vector 109 Occ=0.000000D+00 E= 8.682845D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.800770 2 C px 127 3.613236 6 C py
125 -3.196692 6 C s 47 3.177476 2 C s
129 -2.950709 6 C s 51 2.933585 2 C s
77 -2.293898 3 C px 193 2.256094 9 H s
203 -2.259391 10 H s 78 -2.174781 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891842D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.631172 3 C s 47 -3.587431 2 C s
125 -3.599806 6 C s 76 3.343944 3 C s
51 -2.796881 2 C s 129 -2.751217 6 C s
128 1.956595 6 C pz 49 1.929274 2 C py
72 -1.620277 3 C s 22 -1.375191 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.493730D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -3.803165 2 C s 125 -3.814770 6 C s
6 3.773700 1 Cl s 150 3.778189 7 Cl s
128 -2.425535 6 C pz 50 2.048798 2 C pz
43 1.392303 2 C s 121 1.398476 6 C s
78 1.374918 3 C py 61 1.350276 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.657976D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.729341 6 C py 47 3.601159 2 C s
125 -3.571764 6 C s 48 3.066752 2 C px
51 2.915535 2 C s 129 -2.923743 6 C s
6 -2.780368 1 Cl s 150 2.768839 7 Cl s
50 -2.129712 2 C pz 77 -2.133565 3 C px
Vector 113 Occ=0.000000D+00 E= 9.870135D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.137251 6 C s 51 3.118514 2 C s
77 2.489423 3 C px 128 2.366389 6 C pz
78 2.126036 3 C py 22 -2.108515 1 Cl s
166 2.106552 7 Cl s 50 1.865543 2 C pz
183 -1.659634 8 H s 213 1.655124 11 H s
Vector 114 Occ=0.000000D+00 E= 9.977815D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.746534 6 C s 51 7.704497 2 C s
79 -5.935186 3 C pz 128 3.992214 6 C pz
78 3.473753 3 C py 49 -2.656877 2 C py
81 2.638273 3 C px 50 2.536890 2 C pz
98 -2.524663 4 H s 108 2.507647 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004117D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.180053 3 C s 125 4.758597 6 C s
47 4.723011 2 C s 6 -3.556125 1 Cl s
150 -3.563043 7 Cl s 76 -2.155089 3 C s
121 -1.856967 6 C s 43 -1.841556 2 C s
61 -1.825521 2 C dxx 127 -1.633455 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014683D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.129290 2 C s 129 6.124431 6 C s
76 -5.829656 3 C s 80 -5.801528 3 C s
47 5.019171 2 C s 125 5.007503 6 C s
78 2.415415 3 C py 22 -2.128949 1 Cl s
48 2.130677 2 C px 166 -2.131198 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076382D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.265585 6 C s 47 6.136809 2 C s
80 -4.013454 3 C s 76 -3.838517 3 C s
126 -2.934494 6 C px 50 2.882325 2 C pz
22 2.165085 1 Cl s 166 2.133545 7 Cl s
72 -1.858148 3 C s 61 -1.750806 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080371D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.645930 2 C s 125 -6.553857 6 C s
77 2.593012 3 C px 51 2.372983 2 C s
129 -2.362101 6 C s 126 2.298308 6 C px
65 2.237010 2 C dyz 131 2.107838 6 C py
52 1.981170 2 C px 48 1.964560 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099178D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.437449 2 C s 125 -7.420612 6 C s
43 -3.011244 2 C s 121 3.011352 6 C s
131 2.586189 6 C py 48 2.523261 2 C px
64 -2.509343 2 C dyy 52 2.406361 2 C px
126 2.125664 6 C px 194 2.110733 9 H s
Vector 120 Occ=0.000000D+00 E= 1.114141D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.733454 3 C s 126 3.388710 6 C px
95 2.944866 3 C dzz 22 -2.602864 1 Cl s
49 -2.604578 2 C py 166 -2.614246 7 Cl s
93 2.254035 3 C dyy 90 2.152408 3 C dxx
50 -1.941784 2 C pz 97 -1.782627 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119993D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.812313 3 C s 78 -3.204716 3 C py
76 2.693633 3 C s 63 -2.328638 2 C dxz
77 2.336621 3 C px 79 -2.066427 3 C pz
139 -1.945587 6 C dxx 150 -1.894691 7 Cl s
6 -1.873733 1 Cl s 43 -1.853715 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141838D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.878748 2 C s 129 -7.845300 6 C s
6 -3.438429 1 Cl s 150 3.425333 7 Cl s
126 -3.348549 6 C px 50 -2.895450 2 C pz
49 -1.983559 2 C py 130 1.933471 6 C px
83 1.856926 3 C pz 52 1.714454 2 C px
Vector 123 Occ=0.000000D+00 E= 1.198297D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.790725 2 C s 129 -5.686695 6 C s
79 -2.381104 3 C pz 125 -1.975622 6 C s
47 1.751340 2 C s 77 -1.577059 3 C px
81 1.511258 3 C px 48 1.470019 2 C px
203 -1.363377 10 H s 126 1.344191 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205351D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.808470 3 C s 47 5.325286 2 C s
125 5.244428 6 C s 129 -3.847258 6 C s
51 -3.663912 2 C s 61 -3.576848 2 C dxx
43 -3.372532 2 C s 121 -3.317101 6 C s
139 -3.216121 6 C dxx 94 2.907115 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213023D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.155668 6 C s 51 5.114336 2 C s
77 3.572206 3 C px 48 2.360952 2 C px
6 -2.205357 1 Cl s 126 2.212038 6 C px
150 2.204995 7 Cl s 63 2.174049 2 C dxz
47 1.882918 2 C s 139 -1.854734 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275464D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.805809 3 C s 76 3.327862 3 C s
125 -2.908403 6 C s 98 -2.662953 4 H s
47 -2.330793 2 C s 126 2.252202 6 C px
140 2.133603 6 C dxy 108 -2.118483 5 H s
166 -2.108459 7 Cl s 22 -1.994751 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276112D+00
MO Center= -7.2D-01, 8.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.317470 2 C s 108 3.090087 5 H s
125 -2.814928 6 C s 98 -2.614353 4 H s
82 2.546176 3 C py 79 -2.088569 3 C pz
81 2.079772 3 C px 43 -1.983736 2 C s
62 -1.950073 2 C dxy 6 -1.688028 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278695D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.363113 6 C s 51 5.286438 2 C s
214 -3.042891 11 H s 184 -3.012788 8 H s
213 -2.448382 11 H s 183 -2.426392 8 H s
166 -2.202543 7 Cl s 22 -2.149155 1 Cl s
128 -1.902271 6 C pz 190 -1.870781 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315593D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.954732 6 C s 51 14.524767 2 C s
47 -9.531025 2 C s 125 9.554287 6 C s
52 4.122633 2 C px 166 3.697981 7 Cl s
22 -3.632780 1 Cl s 130 3.626399 6 C px
49 -3.511572 2 C py 121 -3.483935 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318472D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.999085 3 C s 51 -13.974019 2 C s
129 -13.488504 6 C s 72 3.239211 3 C s
43 -2.541042 2 C s 121 -2.429590 6 C s
76 -2.211560 3 C s 93 2.189661 3 C dyy
22 2.032112 1 Cl s 82 -2.033406 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347956D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.496530 2 C s 129 -8.520591 6 C s
125 -6.737620 6 C s 47 6.698062 2 C s
22 -3.174802 1 Cl s 166 3.185573 7 Cl s
97 2.899966 4 H s 107 -2.887512 5 H s
79 2.137239 3 C pz 204 2.117430 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377030D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.863714 3 C s 47 -12.533358 2 C s
125 -12.516949 6 C s 80 8.381271 3 C s
72 -8.093456 3 C s 95 -6.248290 3 C dzz
93 -6.158330 3 C dyy 90 -5.782756 3 C dxx
43 3.744334 2 C s 51 -3.737845 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409939D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.948536 3 C s 47 3.331675 2 C s
125 3.182578 6 C s 64 -2.652537 2 C dyy
93 -2.244832 3 C dyy 141 2.245783 6 C dxz
92 2.227322 3 C dxz 94 -2.120961 3 C dyz
6 -2.019134 1 Cl s 150 -1.996602 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412378D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.327025 2 C s 129 -14.395778 6 C s
22 -3.860857 1 Cl s 166 3.870121 7 Cl s
107 3.372708 5 H s 97 -3.349808 4 H s
125 -3.162858 6 C s 47 3.065616 2 C s
214 2.923118 11 H s 184 -2.883958 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458470D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.409779 3 C s 76 7.920772 3 C s
51 6.503299 2 C s 129 6.417414 6 C s
95 -3.066822 3 C dzz 72 -2.994163 3 C s
64 2.842999 2 C dyy 43 2.747174 2 C s
141 -2.753224 6 C dxz 121 2.703795 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473769D+00
MO Center= -9.5D-02, 1.3D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.676180 2 C s 125 -8.600094 6 C s
61 -4.226362 2 C dxx 43 -3.391917 2 C s
121 3.398789 6 C s 193 3.358198 9 H s
203 -3.365158 10 H s 150 -3.101544 7 Cl s
6 3.082871 1 Cl s 142 3.070704 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.500654D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.400975 3 C s 80 -8.977490 3 C s
72 -6.405677 3 C s 125 -5.889094 6 C s
47 -5.790333 2 C s 93 -4.040669 3 C dyy
95 -3.844825 3 C dzz 78 -3.738488 3 C py
97 3.581605 4 H s 107 3.593556 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623641D+00
MO Center= 1.9D-01, -2.5D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 12.289140 7 Cl s 6 12.198096 1 Cl s
166 -7.836362 7 Cl s 22 -7.794528 1 Cl s
80 4.625801 3 C s 129 4.242055 6 C s
51 4.202206 2 C s 37 -3.820474 1 Cl dzz
179 -3.805806 7 Cl dyy 181 -3.788466 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651771D+00
MO Center= 1.6D-01, -2.3D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.851244 1 Cl s 150 -11.757254 7 Cl s
47 -5.529748 2 C s 125 5.521398 6 C s
22 -5.144949 1 Cl s 166 5.088884 7 Cl s
51 4.425126 2 C s 129 -4.378662 6 C s
37 -3.585763 1 Cl dzz 179 3.530127 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113118D+00
MO Center= 3.8D-01, -3.2D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -1.373797 6 C s 17 1.357567 1 Cl py
162 -1.282535 7 Cl pz 47 1.247005 2 C s
14 -1.203227 1 Cl py 159 1.141124 7 Cl pz
160 1.002306 7 Cl px 215 -0.969711 11 H s
20 -0.882669 1 Cl py 157 -0.882787 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115939D+00
MO Center= 1.3D-02, -2.1D-01, -4.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.913674 3 C s 17 -1.459275 1 Cl py
14 1.285159 1 Cl py 76 1.217102 3 C s
162 -1.221429 7 Cl pz 159 1.059801 7 Cl pz
20 0.876135 1 Cl py 185 -0.875021 8 H s
16 0.865599 1 Cl px 165 0.779798 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152663D+00
MO Center= 2.8D-01, -3.2D-01, -6.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.724438 3 C s 22 -2.516347 1 Cl s
166 -2.413937 7 Cl s 76 -1.596298 3 C s
54 -1.203238 2 C pz 160 -1.195562 7 Cl px
157 1.038717 7 Cl px 82 -0.948132 3 C py
72 0.877596 3 C s 16 0.805867 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.154211D+00
MO Center= 1.4D-01, -2.6D-01, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.972440 6 C s 51 2.897266 2 C s
16 -1.513018 1 Cl px 215 1.423480 11 H s
185 -1.380111 8 H s 13 1.307276 1 Cl px
166 1.255747 7 Cl s 161 -1.105204 7 Cl py
19 1.015041 1 Cl px 22 -1.001387 1 Cl s
Vector 144 Occ=0.000000D+00 E= 2.181597D+00
MO Center= 1.5D-01, -2.0D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.312068 3 C s 51 -1.987917 2 C s
129 -1.995003 6 C s 166 -1.133937 7 Cl s
22 -1.124857 1 Cl s 125 -0.972566 6 C s
16 0.955828 1 Cl px 47 -0.935257 2 C s
76 -0.839477 3 C s 13 -0.807183 1 Cl px
Vector 145 Occ=0.000000D+00 E= 2.202209D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.198969 2 C s 129 -2.128308 6 C s
83 -1.262466 3 C pz 82 1.198499 3 C py
125 0.993559 6 C s 47 -0.935042 2 C s
109 0.905882 5 H s 99 -0.899778 4 H s
108 0.870281 5 H s 98 -0.857953 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229278D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.759004 6 C s 47 2.731585 2 C s
6 -1.117984 1 Cl s 150 1.106527 7 Cl s
43 -0.999485 2 C s 121 1.002750 6 C s
27 -0.907460 1 Cl dxy 171 0.872672 7 Cl dxy
61 -0.809448 2 C dxx 172 0.812247 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235698D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.365349 1 Cl pz 125 1.335712 6 C s
76 -1.308264 3 C s 47 1.256462 2 C s
161 1.193431 7 Cl py 15 -0.997014 1 Cl pz
158 -0.881189 7 Cl py 72 0.784391 3 C s
162 -0.705281 7 Cl pz 21 -0.685709 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245791D+00
MO Center= 2.2D-01, -3.2D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.365905 3 C s 76 8.041216 3 C s
47 -4.230525 2 C s 125 -4.162570 6 C s
129 -3.969504 6 C s 51 -3.941886 2 C s
72 -2.307361 3 C s 93 -1.333834 3 C dyy
126 1.292443 6 C px 95 -1.246323 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285215D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.976382 2 C s 129 -2.980825 6 C s
22 -1.733748 1 Cl s 166 1.729133 7 Cl s
131 1.357104 6 C py 18 1.349084 1 Cl pz
52 1.116528 2 C px 15 -0.990730 1 Cl pz
174 0.856516 7 Cl dyz 161 -0.847563 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321207D+00
MO Center= 1.1D-01, -1.4D-01, -8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.448186 2 C s 129 -2.433273 6 C s
82 1.145217 3 C py 83 -1.143568 3 C pz
125 1.146023 6 C s 47 -1.120249 2 C s
99 -0.947133 4 H s 109 0.951435 5 H s
30 0.924414 1 Cl dyz 183 0.845026 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353495D+00
MO Center= 1.9D-01, -2.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.275899 6 C s 51 3.163191 2 C s
52 1.994790 2 C px 132 1.451633 6 C pz
131 1.244664 6 C py 215 1.136413 11 H s
185 -1.125753 8 H s 214 1.069465 11 H s
184 -1.047479 8 H s 28 1.013213 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361910D+00
MO Center= 1.1D-01, -1.7D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.705079 3 C s 80 2.793710 3 C s
51 -2.645946 2 C s 129 -2.538624 6 C s
72 -2.261447 3 C s 47 -2.139571 2 C s
125 -2.127909 6 C s 78 -1.630747 3 C py
95 -1.410669 3 C dzz 93 -1.329791 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408248D+00
MO Center= 4.1D-02, -5.7D-02, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.955987 3 C s 51 -3.600656 2 C s
129 -3.598937 6 C s 76 -1.611200 3 C s
125 1.507924 6 C s 47 1.484511 2 C s
6 -1.257922 1 Cl s 150 -1.259090 7 Cl s
34 -1.007858 1 Cl dxz 28 0.988590 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529029D+00
MO Center= 4.8D-02, -5.9D-02, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -4.179643 7 Cl s 6 4.154558 1 Cl s
51 -2.971823 2 C s 129 2.972463 6 C s
47 -2.863103 2 C s 125 2.847094 6 C s
50 1.829804 2 C pz 127 -1.428377 6 C py
185 1.426405 8 H s 215 -1.428121 11 H s
Vector 155 Occ=0.000000D+00 E= 2.541967D+00
MO Center= 1.1D-01, -1.5D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.560880 1 Cl s 150 4.549669 7 Cl s
76 -3.666897 3 C s 51 -2.905818 2 C s
129 -2.897164 6 C s 50 1.789637 2 C pz
22 1.427694 1 Cl s 166 1.428262 7 Cl s
127 1.368050 6 C py 35 -1.241513 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589529D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.521898 2 C s 125 -4.521230 6 C s
6 -2.845893 1 Cl s 150 2.837221 7 Cl s
213 2.399914 11 H s 183 -2.376306 8 H s
78 1.443725 3 C py 79 -1.335786 3 C pz
193 -1.280368 9 H s 203 1.199696 10 H s
Vector 157 Occ=0.000000D+00 E= 2.604023D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.557177 3 C s 203 3.091615 10 H s
193 3.061329 9 H s 80 -1.773058 3 C s
48 1.412186 2 C px 72 -1.183482 3 C s
199 1.116121 9 H px 52 -1.097085 2 C px
125 -1.077703 6 C s 127 -1.057840 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658266D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.419587 3 C s 51 -5.683429 2 C s
129 -5.677258 6 C s 76 -4.945176 3 C s
97 3.110649 4 H s 107 3.117041 5 H s
47 3.038155 2 C s 125 3.041201 6 C s
183 -2.525199 8 H s 213 -2.526355 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711782D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.656634 2 C s 129 -6.649914 6 C s
125 -2.739546 6 C s 193 2.730240 9 H s
47 2.703967 2 C s 203 -2.714644 10 H s
48 2.352967 2 C px 97 -2.278275 4 H s
107 2.283870 5 H s 22 -2.017329 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770547D+00
MO Center= -4.2D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.596120 6 C s 51 2.210915 2 C s
47 -2.162827 2 C s 183 2.023676 8 H s
213 1.868455 11 H s 125 -1.859012 6 C s
97 1.450091 4 H s 107 1.359541 5 H s
80 1.350837 3 C s 203 1.311614 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772557D+00
MO Center= -3.4D-01, 4.2D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.966133 2 C s 129 -2.684577 6 C s
125 -2.367137 6 C s 47 2.113388 2 C s
6 -1.964240 1 Cl s 150 1.960636 7 Cl s
48 1.339198 2 C px 79 -1.313039 3 C pz
213 1.292499 11 H s 183 -1.065019 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793193D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.205773 2 C s 129 -3.196242 6 C s
193 3.122005 9 H s 203 -3.123309 10 H s
48 2.948989 2 C px 97 2.651131 4 H s
107 -2.630147 5 H s 127 2.476823 6 C py
47 2.350537 2 C s 125 -2.353148 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900994D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.271432 3 C s 193 -2.060384 9 H s
203 -2.065196 10 H s 47 1.989215 2 C s
125 1.986071 6 C s 51 -1.534308 2 C s
129 -1.537715 6 C s 213 -0.738804 11 H s
183 -0.730657 8 H s 98 -0.668276 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061631D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.214707 11 H s 183 2.194000 8 H s
76 -1.800948 3 C s 128 1.224659 6 C pz
141 1.054635 6 C dxz 129 1.013771 6 C s
51 0.997687 2 C s 49 0.923338 2 C py
62 0.860384 2 C dxy 64 -0.814181 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066073D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.074364 9 H s 97 2.062324 4 H s
203 2.071221 10 H s 107 -2.057566 5 H s
79 1.936845 3 C pz 48 -1.469465 2 C px
125 1.425398 6 C s 47 -1.409632 2 C s
128 -1.384558 6 C pz 78 -1.284235 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133470D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.096802 3 C s 125 -3.606134 6 C s
47 -3.580491 2 C s 80 3.267068 3 C s
51 -2.026515 2 C s 129 -1.999184 6 C s
78 -1.556747 3 C py 107 1.503695 5 H s
97 1.490517 4 H s 126 1.357958 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147487D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.575494 2 C pz 47 1.451934 2 C s
125 -1.403681 6 C s 77 1.303708 3 C px
126 1.204238 6 C px 82 -1.110824 3 C py
81 -1.027595 3 C px 128 0.961288 6 C pz
78 0.947897 3 C py 131 0.913630 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173309D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.852089 6 C py 77 -1.445171 3 C px
18 -1.415486 1 Cl pz 50 -1.359956 2 C pz
79 -1.349329 3 C pz 97 -1.304345 4 H s
49 -1.292100 2 C py 107 1.297794 5 H s
6 -1.276584 1 Cl s 150 1.271320 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195499D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.772649 3 C s 129 -2.129834 6 C s
51 -2.117422 2 C s 50 -1.732407 2 C pz
80 1.602906 3 C s 46 -1.550119 2 C pz
18 -1.425030 1 Cl pz 124 1.244918 6 C pz
121 -1.206161 6 C s 43 -1.194172 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254643D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.102892 2 C s 125 -4.093376 6 C s
193 2.584251 9 H s 203 -2.591760 10 H s
43 -2.563164 2 C s 121 2.558860 6 C s
61 -2.143558 2 C dxx 183 2.018920 8 H s
213 -2.007747 11 H s 126 1.881020 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275754D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.059702 3 C s 125 -2.357703 6 C s
47 -2.324734 2 C s 129 2.077673 6 C s
51 2.046697 2 C s 80 -1.942701 3 C s
78 -1.476402 3 C py 193 1.334731 9 H s
203 1.320951 10 H s 62 -1.208780 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306918D+00
MO Center= -3.7D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.819337 3 C s 51 -3.071734 2 C s
129 -2.988569 6 C s 126 -1.330088 6 C px
72 -1.096685 3 C s 62 1.076735 2 C dxy
94 -1.005967 3 C dyz 48 0.963109 2 C px
76 -0.905387 3 C s 90 -0.871796 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310139D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.309980 6 C s 51 2.152692 2 C s
47 -1.841126 2 C s 125 1.841709 6 C s
43 1.010036 2 C s 121 -0.993537 6 C s
65 -0.983561 2 C dyz 137 -0.921244 6 C dyz
140 -0.891196 6 C dxy 144 -0.857778 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348854D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.983826 2 C s 129 -3.954287 6 C s
79 -2.191845 3 C pz 49 -1.602408 2 C py
62 -1.577039 2 C dxy 183 -1.444045 8 H s
213 1.441229 11 H s 78 1.288767 3 C py
193 -1.229272 9 H s 203 1.230354 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391542D+00
MO Center= -6.4D-01, 8.6D-01, 5.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.891322 2 C s 129 -3.863646 6 C s
77 -3.598616 3 C px 125 3.003355 6 C s
47 -2.952496 2 C s 81 2.004245 3 C px
79 -1.789327 3 C pz 49 -1.611243 2 C py
193 1.511898 9 H s 203 -1.459040 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394687D+00
MO Center= -4.4D-01, 6.5D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.202051 6 C s 51 3.094376 2 C s
213 2.565815 11 H s 183 -2.451194 8 H s
107 1.888194 5 H s 128 1.849434 6 C pz
48 1.813787 2 C px 97 -1.807454 4 H s
124 1.762457 6 C pz 78 1.655647 3 C py
Vector 177 Occ=0.000000D+00 E= 3.396876D+00
MO Center= -4.3D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.224368 8 H s 213 2.095675 11 H s
80 1.951454 3 C s 72 -1.660653 3 C s
49 1.644107 2 C py 92 -1.606863 3 C dxz
97 1.588475 4 H s 51 -1.573778 2 C s
129 -1.538338 6 C s 107 1.508142 5 H s
Vector 178 Occ=0.000000D+00 E= 3.412567D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.114060 3 C s 80 1.833699 3 C s
47 -1.811284 2 C s 125 -1.734459 6 C s
94 1.559001 3 C dyz 126 1.522024 6 C px
92 1.481507 3 C dxz 50 -1.143465 2 C pz
65 -1.109646 2 C dyz 78 -1.087209 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488457D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.639371 3 C s 72 2.515929 3 C s
97 -2.484664 4 H s 107 -2.468429 5 H s
47 -2.166017 2 C s 125 -2.155819 6 C s
126 1.915918 6 C px 92 -1.814434 3 C dxz
93 1.779358 3 C dyy 193 -1.700735 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503346D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.774352 3 C dxy 85 -1.408254 3 C dxy
80 1.273644 3 C s 63 1.223895 2 C dxz
140 1.058413 6 C dxy 94 -0.911128 3 C dyz
92 0.898159 3 C dxz 97 0.876441 4 H s
107 0.861319 5 H s 88 0.805282 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556451D+00
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.592114 4 H s 107 -3.598118 5 H s
51 3.492149 2 C s 129 -3.489494 6 C s
75 2.398878 3 C pz 47 -2.348579 2 C s
125 2.352498 6 C s 92 -2.098735 3 C dxz
93 -1.880509 3 C dyy 79 1.852695 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578854D+00
MO Center= -2.6D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.690854 2 C s 129 -2.642702 6 C s
47 -2.050329 2 C s 125 1.874364 6 C s
63 -1.653297 2 C dxz 143 1.512772 6 C dyz
203 -1.486748 10 H s 141 1.355944 6 C dxz
140 1.246345 6 C dxy 193 1.086018 9 H s
Vector 183 Occ=0.000000D+00 E= 3.584508D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.756854 9 H s 203 2.563701 10 H s
95 -2.410835 3 C dzz 76 2.170322 3 C s
61 -2.058684 2 C dxx 94 1.977011 3 C dyz
72 -1.894563 3 C s 213 -1.828240 11 H s
183 -1.686731 8 H s 141 -1.592785 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677380D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.500485 3 C s 51 -4.753245 2 C s
129 -4.733113 6 C s 98 -1.143015 4 H s
108 -1.141395 5 H s 122 -1.088077 6 C px
130 1.001818 6 C px 91 -0.981146 3 C dxy
203 0.940525 10 H s 193 0.924343 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715880D+00
MO Center= -1.1D-01, 1.5D-01, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.151562 6 C s 51 2.131646 2 C s
48 1.249070 2 C px 52 1.218245 2 C px
125 -1.162738 6 C s 47 1.151450 2 C s
128 1.096058 6 C pz 6 -0.980895 1 Cl s
150 0.980204 7 Cl s 79 -0.966362 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770750D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.095992 3 C s 129 -1.852138 6 C s
51 -1.835078 2 C s 76 1.709154 3 C s
125 -0.953689 6 C s 47 -0.946190 2 C s
57 -0.582312 2 C dxz 48 -0.579264 2 C px
166 0.566244 7 Cl s 22 0.562821 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779609D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.869574 2 C s 125 -0.856987 6 C s
141 -0.687534 6 C dxz 51 -0.677891 2 C s
129 0.678325 6 C s 62 0.638122 2 C dxy
79 -0.531581 3 C pz 140 -0.504630 6 C dxy
183 0.502418 8 H s 213 -0.504225 11 H s
Vector 188 Occ=0.000000D+00 E= 3.826326D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.716247 3 C s 51 -2.783319 2 C s
129 -2.794014 6 C s 76 -1.733415 3 C s
78 1.184714 3 C py 97 -1.186218 4 H s
107 -1.183940 5 H s 72 1.095148 3 C s
108 -0.987393 5 H s 98 -0.977017 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844476D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.354371 3 C pz 193 -1.224720 9 H s
203 1.224022 10 H s 98 1.064738 4 H s
79 1.051210 3 C pz 108 -1.049507 5 H s
78 -1.019604 3 C py 61 0.975002 2 C dxx
43 0.900855 2 C s 121 -0.902185 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879936D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.175393 3 C s 129 -1.931354 6 C s
51 -1.912729 2 C s 82 -0.671065 3 C py
97 -0.602960 4 H s 128 0.605907 6 C pz
107 -0.595746 5 H s 6 -0.592399 1 Cl s
150 -0.594684 7 Cl s 100 -0.586771 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918515D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.955280 2 C s 129 -2.936571 6 C s
79 -1.610079 3 C pz 49 -1.129378 2 C py
6 0.967316 1 Cl s 150 -0.965086 7 Cl s
47 -0.892076 2 C s 125 0.873266 6 C s
81 0.832223 3 C px 126 -0.826763 6 C px
Vector 192 Occ=0.000000D+00 E= 3.944986D+00
MO Center= -3.3D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.487213 2 C s 129 -2.453254 6 C s
50 -1.158127 2 C pz 127 0.970704 6 C py
81 0.857284 3 C px 82 0.822586 3 C py
77 -0.787099 3 C px 130 0.655077 6 C px
191 0.655616 8 H pz 98 -0.623349 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948774D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368691 3 C s 50 -1.437346 2 C pz
80 1.256713 3 C s 72 -1.239534 3 C s
125 -1.065607 6 C s 47 -1.052018 2 C s
127 -1.002384 6 C py 6 -0.961373 1 Cl s
150 -0.955576 7 Cl s 126 0.910857 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026378D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.545176 2 C s 129 -3.551794 6 C s
22 -1.224779 1 Cl s 166 1.228852 7 Cl s
77 -1.198332 3 C px 193 -1.201392 9 H s
203 1.201092 10 H s 122 -1.042601 6 C px
81 0.779072 3 C px 209 -0.745184 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048629D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.410181 3 C s 47 -2.897177 2 C s
125 -2.875079 6 C s 80 2.548616 3 C s
78 -1.361487 3 C py 72 -1.236199 3 C s
48 -1.201615 2 C px 126 1.132138 6 C px
51 -1.102198 2 C s 129 -1.051919 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086594D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.476315 2 C s 129 -4.475024 6 C s
22 -2.098984 1 Cl s 166 2.099574 7 Cl s
47 1.678161 2 C s 125 -1.684451 6 C s
6 1.163698 1 Cl s 150 -1.167583 7 Cl s
73 -1.091538 3 C px 184 -1.035829 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133628D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.813599 3 C s 76 2.651862 3 C s
72 -1.416206 3 C s 78 -1.368803 3 C py
95 -1.155329 3 C dzz 77 0.998339 3 C px
61 -0.911485 2 C dxx 79 -0.888447 3 C pz
126 -0.887053 6 C px 47 0.851672 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314342D+00
MO Center= -1.7D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 5.778317 7 Cl s 6 5.737810 1 Cl s
51 4.108249 2 C s 129 4.110719 6 C s
22 -3.984750 1 Cl s 166 -3.997013 7 Cl s
149 2.773316 7 Cl s 5 2.752598 1 Cl s
37 -2.215041 1 Cl dzz 179 -2.173017 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391583D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.621221 1 Cl s 150 -8.636496 7 Cl s
5 4.680628 1 Cl s 149 -4.687974 7 Cl s
32 -3.226526 1 Cl dxx 176 3.225619 7 Cl dxx
35 -3.208654 1 Cl dyy 179 3.170555 7 Cl dyy
181 3.184350 7 Cl dzz 37 -3.129390 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404105D+00
MO Center= -1.5D-02, 1.5D-02, 8.4D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.771199 1 Cl s 150 6.719509 7 Cl s
5 3.564212 1 Cl s 149 3.536213 7 Cl s
32 -2.549705 1 Cl dxx 35 -2.545042 1 Cl dyy
176 -2.512223 7 Cl dxx 181 -2.470686 7 Cl dzz
179 -2.443281 7 Cl dyy 37 -2.390110 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640284D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.576581 6 C s 51 5.532928 2 C s
22 -1.969175 1 Cl s 166 1.973158 7 Cl s
73 1.420787 3 C px 122 1.157953 6 C px
214 1.005248 11 H s 77 0.998135 3 C px
184 -1.000636 8 H s 45 0.992184 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731457D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.575815 3 C s 51 -3.634047 2 C s
129 -3.587181 6 C s 76 -1.821215 3 C s
72 1.435182 3 C s 47 1.371901 2 C s
125 1.376319 6 C s 90 1.163326 3 C dxx
93 0.978766 3 C dyy 45 -0.915962 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857294D+00
MO Center= -2.7D-01, 2.5D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.177048 6 C s 51 2.123666 2 C s
52 1.469948 2 C px 131 1.024903 6 C py
184 -0.936045 8 H s 214 0.908057 11 H s
132 0.848682 6 C pz 183 0.836563 8 H s
213 -0.816920 11 H s 124 -0.730313 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.859445D+00
MO Center= -3.1D-01, 5.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.814773 3 C s 51 -1.391166 2 C s
129 -1.280166 6 C s 76 -1.270389 3 C s
72 1.144643 3 C s 44 -1.071376 2 C px
203 -0.935014 10 H s 193 -0.925540 9 H s
95 0.901558 3 C dzz 93 0.891799 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.922852D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.347091 2 C s 129 -2.356904 6 C s
82 1.244199 3 C py 75 1.214517 3 C pz
97 1.108232 4 H s 107 -1.108886 5 H s
83 -1.068008 3 C pz 98 -1.049436 4 H s
108 1.048140 5 H s 74 -0.894761 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590148D+00
MO Center= -2.3D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.426840 6 C s 47 6.393143 2 C s
43 4.193591 2 C s 121 -4.213200 6 C s
136 2.276473 6 C dyy 138 2.276225 6 C dzz
55 -2.254620 2 C dxx 58 -2.261580 2 C dyy
60 -2.265893 2 C dzz 133 2.262183 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.597881D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.146031 2 C s 125 4.129595 6 C s
43 4.058348 2 C s 121 4.047618 6 C s
76 3.605936 3 C s 72 3.325420 3 C s
133 -2.007730 6 C dxx 55 -1.991272 2 C dxx
58 -2.000487 2 C dyy 60 -1.991488 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.677193D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.727834 3 C s 72 5.017723 3 C s
47 -4.196404 2 C s 125 -4.160150 6 C s
87 -2.773257 3 C dyy 89 -2.778738 3 C dzz
84 -2.742636 3 C dxx 95 -2.640810 3 C dzz
93 -2.580929 3 C dyy 90 -2.503277 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415828D+01
MO Center= 2.9D-01, -3.3D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.893244 7 Cl s 6 3.690925 1 Cl s
149 3.495536 7 Cl s 5 3.310960 1 Cl s
147 -2.281416 7 Cl s 3 -2.162672 1 Cl s
170 -1.906084 7 Cl dxx 173 -1.906085 7 Cl dyy
175 -1.906513 7 Cl dzz 26 -1.804640 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416860D+01
MO Center= 1.7D-01, -2.9D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.882524 1 Cl s 150 -3.680145 7 Cl s
5 3.545061 1 Cl s 149 -3.363149 7 Cl s
3 -2.281514 1 Cl s 147 2.162769 7 Cl s
26 -1.911972 1 Cl dxx 29 -1.914049 1 Cl dyy
31 -1.917953 1 Cl dzz 170 1.814354 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582014D+01
MO Center= 2.5D-01, -3.1D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.090976 1 Cl py 156 2.085677 7 Cl pz
8 2.074403 1 Cl py 153 2.069277 7 Cl pz
14 -1.490874 1 Cl py 159 -1.488483 7 Cl pz
10 -1.202105 1 Cl px 7 -1.192666 1 Cl px
154 -0.993269 7 Cl px 151 -0.985297 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584918D+01
MO Center= 2.0D-01, -3.0D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.357002 1 Cl py 8 2.338808 1 Cl py
156 -1.854643 7 Cl pz 153 -1.840433 7 Cl pz
14 -1.682527 1 Cl py 154 1.421265 7 Cl px
151 1.410213 7 Cl px 159 1.324642 7 Cl pz
157 -1.013950 7 Cl px 17 0.922209 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597527D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.319611 1 Cl px 7 2.304427 1 Cl px
154 1.714787 7 Cl px 151 1.703392 7 Cl px
13 -1.672890 1 Cl px 155 1.608722 7 Cl py
152 1.598316 7 Cl py 157 -1.235280 7 Cl px
158 -1.161480 7 Cl py 129 1.113509 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600782D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.239531 3 C s 10 2.107810 1 Cl px
7 2.094542 1 Cl px 154 -2.041076 7 Cl px
151 -2.028069 7 Cl px 13 -1.522628 1 Cl px
157 1.472668 7 Cl px 155 -1.263449 7 Cl py
152 -1.255592 7 Cl py 11 1.228336 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695619D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487641 1 Cl pz 12 2.480920 1 Cl pz
152 1.959610 7 Cl py 15 -1.945110 1 Cl pz
155 1.954210 7 Cl py 158 -1.533703 7 Cl py
18 1.462724 1 Cl pz 153 -1.281492 7 Cl pz
156 -1.277923 7 Cl pz 76 -1.242441 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725228D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539059 1 Cl pz 12 2.526527 1 Cl pz
47 -2.190806 2 C s 125 2.189830 6 C s
15 -2.011013 1 Cl pz 152 -1.817243 7 Cl py
155 -1.807969 7 Cl py 18 1.546838 1 Cl pz
158 1.443216 7 Cl py 153 1.428980 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476818D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.939696 3 C s 47 3.932785 2 C s
125 3.949741 6 C s 72 3.788988 3 C s
43 3.311662 2 C s 121 3.318654 6 C s
68 -2.887196 3 C s 39 -2.438803 2 C s
117 -2.445727 6 C s 80 -2.143645 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495179D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.563267 2 C s 125 -7.564848 6 C s
43 3.526166 2 C s 121 -3.521442 6 C s
39 -3.191693 2 C s 117 3.189840 6 C s
61 -2.456605 2 C dxx 142 2.404442 6 C dyy
66 -2.273193 2 C dzz 144 2.246230 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549561D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.710623 3 C s 47 -5.920022 2 C s
125 -5.904993 6 C s 72 3.568986 3 C s
68 -3.505144 3 C s 95 -2.714045 3 C dzz
80 2.648471 3 C s 93 -2.638108 3 C dyy
90 -2.565225 3 C dxx 87 -2.148598 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 3.2D-01, -3.3D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.453310 7 Cl s 2 1.343252 1 Cl s
147 -1.296749 7 Cl s 3 -1.198526 1 Cl s
145 -1.142142 7 Cl s 1 -1.055650 1 Cl s
150 0.886377 7 Cl s 6 0.819551 1 Cl s
149 0.791476 7 Cl s 5 0.730696 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 1.4D-01, -2.8D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.453374 1 Cl s 146 -1.343320 7 Cl s
3 -1.297063 1 Cl s 147 1.198866 7 Cl s
1 -1.142155 1 Cl s 145 1.055664 7 Cl s
6 0.882177 1 Cl s 150 -0.815085 7 Cl s
5 0.802278 1 Cl s 149 -0.742360 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019711D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019704D+02
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050114D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565172 6 C s 117 0.455356 6 C s
125 0.058181 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050084D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565171 2 C s 39 0.455355 2 C s
47 0.058147 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044524D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064895 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778287D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.610006 7 Cl s 147 0.503259 7 Cl s
146 -0.328094 7 Cl s 145 -0.121801 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777692D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.610007 1 Cl s 3 0.503257 1 Cl s
2 -0.328093 1 Cl s 1 -0.121801 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513738D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992590 7 Cl py 153 -0.625770 7 Cl pz
151 -0.372621 7 Cl px 155 0.266518 7 Cl py
156 -0.168024 7 Cl pz 154 -0.100052 7 Cl px
158 0.043461 7 Cl py 159 -0.027385 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513139D+00
MO Center= -9.0D-01, -9.5D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195125 1 Cl pz 12 0.320901 1 Cl pz
7 -0.274955 1 Cl px 8 -0.108350 1 Cl py
10 -0.073827 1 Cl px 15 0.052323 1 Cl pz
11 -0.029092 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505769D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.042879 7 Cl pz 152 0.654697 7 Cl py
156 0.279997 7 Cl pz 155 0.175776 7 Cl py
159 0.045401 7 Cl pz 158 0.028502 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505168D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.997492 1 Cl px 8 -0.702709 1 Cl py
10 0.267810 1 Cl px 11 -0.188669 1 Cl py
9 0.165785 1 Cl pz 12 0.044509 1 Cl pz
13 0.043418 1 Cl px 14 -0.030609 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.504180D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173950 7 Cl px 152 0.319506 7 Cl py
154 0.315127 7 Cl px 153 -0.192250 7 Cl pz
155 0.085765 7 Cl py 156 -0.051608 7 Cl pz
157 0.050249 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503582D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.005647 1 Cl py 7 0.667789 1 Cl px
11 0.269950 1 Cl py 9 0.244802 1 Cl pz
10 0.179255 1 Cl px 12 0.065713 1 Cl pz
14 0.043065 1 Cl py 13 0.028566 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126830D+00
MO Center= -3.7D-02, 6.9D-02, 6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.368913 7 Cl s 5 0.363179 1 Cl s
121 0.206084 6 C s 43 0.203934 2 C s
148 -0.201962 7 Cl s 4 -0.198846 1 Cl s
72 0.162446 3 C s 150 0.114252 7 Cl s
6 0.112457 1 Cl s 147 -0.109940 7 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099866D+00
MO Center= 7.7D-02, -1.2D-01, -9.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.451191 1 Cl s 149 -0.447426 7 Cl s
4 -0.247080 1 Cl s 148 0.244998 7 Cl s
43 0.172351 2 C s 121 -0.169435 6 C s
6 0.148913 1 Cl s 150 -0.147729 7 Cl s
3 -0.134545 1 Cl s 147 0.133412 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950784D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341932 1 Cl s 149 0.341206 7 Cl s
72 -0.326480 3 C s 4 -0.185292 1 Cl s
148 -0.184874 7 Cl s 121 -0.150489 6 C s
43 -0.149708 2 C s 6 0.127518 1 Cl s
150 0.127242 7 Cl s 68 0.118570 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006791D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313380 2 C s 121 -0.313536 6 C s
5 -0.258834 1 Cl s 149 0.258834 7 Cl s
4 0.140447 1 Cl s 148 -0.140419 7 Cl s
6 -0.116585 1 Cl s 150 0.116551 7 Cl s
39 -0.102492 2 C s 117 0.102532 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189228D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260112 3 C s 43 -0.215221 2 C s
121 -0.214732 6 C s 5 0.174608 1 Cl s
149 0.174311 7 Cl s 76 0.137558 3 C s
6 0.097866 1 Cl s 150 0.097818 7 Cl s
122 -0.096254 6 C px 4 -0.095004 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167874D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184592 2 C px 80 -0.179487 3 C s
193 -0.144481 9 H s 203 -0.144801 10 H s
40 0.126849 2 C px 123 -0.116723 6 C py
48 0.108196 2 C px 74 -0.107569 3 C py
124 -0.107608 6 C pz 16 0.107005 1 Cl px
Vector 20 Occ=1.000000D+00 E=-7.068373D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.168048 3 C pz 18 0.153303 1 Cl pz
51 -0.135105 2 C s 129 0.134700 6 C s
124 -0.131824 6 C pz 45 0.127167 2 C py
160 0.126684 7 Cl px 161 -0.116396 7 Cl py
71 -0.115537 3 C pz 97 0.115894 4 H s
Vector 21 Occ=1.000000D+00 E=-6.663382D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.184627 1 Cl pz 162 0.168240 7 Cl pz
73 0.152702 3 C px 123 0.146022 6 C py
161 -0.140505 7 Cl py 45 -0.133072 2 C py
46 -0.128750 2 C pz 122 -0.127981 6 C px
9 -0.117298 1 Cl pz 150 0.115628 7 Cl s
Vector 22 Occ=1.000000D+00 E=-6.478915D-01
MO Center= 5.8D-02, -8.1D-02, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.264047 1 Cl pz 161 0.245127 7 Cl py
9 -0.166670 1 Cl pz 152 -0.154098 7 Cl py
124 0.150146 6 C pz 46 -0.145506 2 C pz
160 -0.126029 7 Cl px 15 0.122437 1 Cl pz
6 -0.121796 1 Cl s 150 -0.120534 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.249403D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197818 2 C px 16 0.160913 1 Cl px
48 0.156615 2 C px 122 0.156315 6 C px
73 -0.134126 3 C px 193 -0.132148 9 H s
40 0.131264 2 C px 203 0.131706 10 H s
160 0.128310 7 Cl px 124 0.103427 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039062D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203234 7 Cl pz 17 0.184077 1 Cl py
74 -0.146577 3 C py 18 -0.131090 1 Cl pz
153 -0.125562 7 Cl pz 97 -0.122492 4 H s
107 -0.122361 5 H s 78 -0.115909 3 C py
45 0.115265 2 C py 8 -0.112523 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.796069D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.193382 1 Cl pz 75 0.186202 3 C pz
161 -0.183911 7 Cl py 97 -0.171812 4 H s
107 0.171796 5 H s 51 -0.155737 2 C s
129 0.155716 6 C s 79 0.140377 3 C pz
74 -0.139311 3 C py 71 0.128544 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384637D-01
MO Center= 1.5D-01, -1.7D-01, -7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433004 3 C s 160 0.383504 7 Cl px
17 -0.284604 1 Cl py 16 -0.244447 1 Cl px
163 0.231368 7 Cl px 151 -0.228971 7 Cl px
157 0.171570 7 Cl px 8 0.170016 1 Cl py
20 -0.169095 1 Cl py 19 -0.151917 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260094D-01
MO Center= 5.3D-02, -9.7D-02, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.353536 7 Cl px 17 0.290147 1 Cl py
16 0.244616 1 Cl px 163 0.217389 7 Cl px
151 -0.211090 7 Cl px 20 0.177129 1 Cl py
8 -0.172612 1 Cl py 157 0.158957 7 Cl px
19 0.152753 1 Cl px 7 -0.146089 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031722D-01
MO Center= 1.7D-01, -2.2D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.335365 7 Cl pz 16 0.276049 1 Cl px
17 -0.274081 1 Cl py 165 0.211751 7 Cl pz
153 -0.201536 7 Cl pz 161 0.190801 7 Cl py
19 0.177345 1 Cl px 20 -0.166812 1 Cl py
7 -0.165293 1 Cl px 8 0.163260 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517642D-01
MO Center= 1.1D-01, -1.5D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.317938 7 Cl pz 80 -0.302954 3 C s
16 0.296196 1 Cl px 17 -0.226599 1 Cl py
165 -0.204476 7 Cl pz 161 -0.197297 7 Cl py
19 0.192677 1 Cl px 153 0.188267 7 Cl pz
7 -0.176294 1 Cl px 20 -0.145087 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.723945D-01
MO Center= 9.1D-03, 1.3D-02, 2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.859252 6 C s 51 1.836112 2 C s
80 -1.359763 3 C s 166 -1.193696 7 Cl s
22 -1.174196 1 Cl s 125 0.805660 6 C s
47 0.799191 2 C s 54 -0.491261 2 C pz
131 -0.472682 6 C py 21 -0.406736 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.647999D-01
MO Center= -2.2D-02, 5.7D-03, -1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.223158 2 C s 129 -1.191537 6 C s
22 -1.070639 1 Cl s 166 1.052521 7 Cl s
54 -0.517424 2 C pz 25 -0.407596 1 Cl pz
47 0.394913 2 C s 125 -0.381971 6 C s
21 -0.376138 1 Cl pz 131 0.377570 6 C py
Vector 32 Occ=0.000000D+00 E=-1.436120D-01
MO Center= -1.1D-01, 1.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.093806 3 C s 76 0.853296 3 C s
185 -0.759779 8 H s 215 -0.761599 11 H s
53 -0.514315 2 C py 205 -0.512979 10 H s
195 -0.509468 9 H s 22 0.487522 1 Cl s
166 0.488965 7 Cl s 131 0.431562 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178364D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.044407 5 H s 99 1.016860 4 H s
129 -0.836476 6 C s 51 0.792123 2 C s
215 0.776961 11 H s 195 -0.769542 9 H s
205 0.751067 10 H s 185 -0.740993 8 H s
83 0.696579 3 C pz 108 -0.419944 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175358D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.729611 3 C s 51 -1.440362 2 C s
129 -1.414029 6 C s 185 1.200595 8 H s
215 1.177715 11 H s 99 -0.747022 4 H s
109 -0.713471 5 H s 76 0.678010 3 C s
205 -0.618654 10 H s 195 -0.592702 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046175D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.504872 6 C py 195 1.467938 9 H s
205 -1.466350 10 H s 99 1.341422 4 H s
109 -1.342323 5 H s 82 -1.182621 3 C py
54 -1.117163 2 C pz 81 -1.073141 3 C px
52 1.014752 2 C px 22 -0.865658 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.599805D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.975299 3 C s 129 -2.218564 6 C s
51 -2.207326 2 C s 195 1.958078 9 H s
205 1.960610 10 H s 99 -1.416070 4 H s
109 -1.417572 5 H s 215 -0.841716 11 H s
185 -0.829800 8 H s 53 -0.818285 2 C py
Vector 37 Occ=0.000000D+00 E=-8.226363D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.117098 3 C s 51 -10.302299 2 C s
129 -10.321238 6 C s 82 -2.983609 3 C py
130 2.883432 6 C px 52 -2.233586 2 C px
81 2.179162 3 C px 53 -2.128296 2 C py
76 2.074815 3 C s 83 -1.912322 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.499932D-02
MO Center= -8.9D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.427505 8 H s 215 -2.424605 11 H s
195 -1.323981 9 H s 205 1.317539 10 H s
99 1.261956 4 H s 109 -1.260138 5 H s
132 -1.061704 6 C pz 54 -1.018031 2 C pz
22 -0.690549 1 Cl s 166 0.683256 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.076581D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.101330 2 C s 129 -5.058152 6 C s
130 2.758268 6 C px 53 2.267525 2 C py
52 1.935823 2 C px 83 1.875183 3 C pz
99 1.627091 4 H s 109 -1.622697 5 H s
22 -1.391798 1 Cl s 166 1.381846 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038528D-02
MO Center= -3.5D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.351998 3 C s 166 -2.607891 7 Cl s
22 -2.594348 1 Cl s 129 1.695554 6 C s
51 1.654034 2 C s 54 -1.618393 2 C pz
82 -1.523656 3 C py 131 -1.378333 6 C py
25 -1.198172 1 Cl pz 81 1.115028 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054877D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.665398 2 C s 129 -4.671434 6 C s
22 -2.649744 1 Cl s 166 2.618227 7 Cl s
99 -2.412971 4 H s 109 2.417095 5 H s
131 2.043821 6 C py 185 -2.002006 8 H s
215 2.005054 11 H s 81 -1.979434 3 C px
Vector 42 Occ=0.000000D+00 E=-3.283417D-02
MO Center= 5.6D-01, -7.5D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.898595 3 C s 51 -2.141850 2 C s
129 -1.934648 6 C s 166 -1.636739 7 Cl s
22 -1.599470 1 Cl s 25 -1.348302 1 Cl pz
167 1.327608 7 Cl px 195 0.981821 9 H s
205 0.975435 10 H s 131 -0.772438 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761017D-02
MO Center= -1.9D-01, 2.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.663115 3 C s 129 -8.785711 6 C s
51 -8.636997 2 C s 130 3.641385 6 C px
82 -2.518534 3 C py 54 -2.297705 2 C pz
52 -2.166228 2 C px 53 -2.003011 2 C py
81 1.885569 3 C px 76 1.739744 3 C s
Vector 44 Occ=0.000000D+00 E=-2.636373D-02
MO Center= 3.4D-01, -4.9D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.426294 2 C s 129 -10.317609 6 C s
81 4.608348 3 C px 130 3.348302 6 C px
53 3.329972 2 C py 83 2.281006 3 C pz
82 1.928966 3 C py 54 1.682855 2 C pz
25 -1.356289 1 Cl pz 167 -1.201055 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.444535D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.925062 3 C s 51 -2.977554 2 C s
129 -2.973283 6 C s 76 -1.692710 3 C s
166 1.554367 7 Cl s 22 1.545221 1 Cl s
82 -1.534111 3 C py 131 1.245607 6 C py
99 -1.235065 4 H s 109 -1.235307 5 H s
Vector 46 Occ=0.000000D+00 E=-9.894401D-03
MO Center= -2.5D-01, 3.3D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.472654 2 C s 129 -3.177433 6 C s
53 2.236911 2 C py 132 -1.935196 6 C pz
22 -1.802878 1 Cl s 166 1.794450 7 Cl s
131 1.603182 6 C py 54 -1.534661 2 C pz
83 1.463756 3 C pz 130 1.295084 6 C px
Vector 47 Occ=0.000000D+00 E=-8.975108D-03
MO Center= 6.6D-02, -8.0D-02, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.048502 2 C s 129 -2.728301 6 C s
81 1.903607 3 C px 53 1.851295 2 C py
132 -1.771275 6 C pz 169 1.401868 7 Cl pz
82 1.302859 3 C py 24 -1.295209 1 Cl py
22 -1.000444 1 Cl s 52 -0.994732 2 C px
Vector 48 Occ=0.000000D+00 E=-6.814763D-03
MO Center= 7.6D-02, -9.3D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.242002 3 C s 129 -9.489908 6 C s
51 -9.335564 2 C s 82 -1.931157 3 C py
205 1.800991 10 H s 195 1.763604 9 H s
81 1.470450 3 C px 99 -1.246723 4 H s
109 -1.218679 5 H s 83 -1.207484 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.762855D-03
MO Center= -3.6D-01, 5.2D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.089381 6 C s 51 12.996888 2 C s
83 3.897048 3 C pz 81 3.395348 3 C px
22 -3.071529 1 Cl s 166 3.077481 7 Cl s
205 2.892307 10 H s 195 -2.865705 9 H s
99 2.768901 4 H s 109 -2.772321 5 H s
Vector 50 Occ=0.000000D+00 E= 9.909549D-03
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.271349 2 C s 129 11.077267 6 C s
80 -8.237170 3 C s 82 3.497824 3 C py
81 -2.527392 3 C px 132 -2.497113 6 C pz
185 -2.343984 8 H s 215 -2.321641 11 H s
83 2.284248 3 C pz 195 -1.999379 9 H s
Vector 51 Occ=0.000000D+00 E= 1.348491D-02
MO Center= -6.5D-01, 8.8D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.481431 2 C s 129 -20.576278 6 C s
52 8.632177 2 C px 22 -7.884599 1 Cl s
166 7.888925 7 Cl s 195 7.336050 9 H s
205 -7.322782 10 H s 131 7.207682 6 C py
215 4.827057 11 H s 185 -4.795314 8 H s
Vector 52 Occ=0.000000D+00 E= 1.467462D-02
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.704985 3 C s 51 -4.614072 2 C s
129 -4.568599 6 C s 185 3.993149 8 H s
215 3.986089 11 H s 99 -3.527244 4 H s
109 -3.544093 5 H s 52 -2.700662 2 C px
132 2.594623 6 C pz 195 -2.254855 9 H s
Vector 53 Occ=0.000000D+00 E= 2.734447D-02
MO Center= -1.1D+00, 1.4D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.744722 6 C s 51 -11.521385 2 C s
81 -6.722470 3 C px 99 5.627192 4 H s
109 -5.635964 5 H s 82 -5.078112 3 C py
205 -4.064669 10 H s 195 3.834748 9 H s
185 -3.712438 8 H s 53 -3.619665 2 C py
Vector 54 Occ=0.000000D+00 E= 2.774115D-02
MO Center= 3.9D-01, -4.2D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.872101 2 C s 215 -4.576479 11 H s
129 3.900965 6 C s 185 -3.866061 8 H s
80 3.505516 3 C s 76 2.927606 3 C s
130 2.732778 6 C px 52 -2.247806 2 C px
23 1.974470 1 Cl px 168 -1.977376 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.915411D-02
MO Center= 7.1D-03, -9.9D-03, -7.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 9.099845 3 C pz 185 7.026206 8 H s
215 -7.024231 11 H s 99 5.681868 4 H s
109 -5.658526 5 H s 53 5.513045 2 C py
132 -4.487396 6 C pz 81 4.162174 3 C px
130 3.364080 6 C px 51 3.154358 2 C s
Vector 56 Occ=0.000000D+00 E= 4.025698D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.587031 3 C pz 52 -5.073625 2 C px
132 -4.539194 6 C pz 99 4.194655 4 H s
109 -4.162972 5 H s 82 -3.453898 3 C py
185 3.447274 8 H s 215 -3.443874 11 H s
129 3.404481 6 C s 51 -3.315590 2 C s
Vector 57 Occ=0.000000D+00 E= 4.628406D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.060457 3 C s 51 -14.669189 2 C s
129 -14.575671 6 C s 205 6.176568 10 H s
195 6.137325 9 H s 109 -4.603751 5 H s
99 -4.547687 4 H s 53 -4.371575 2 C py
132 -3.393873 6 C pz 166 3.377051 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.154847D-02
MO Center= 3.1D-02, -4.4D-02, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.372084 1 Cl s 166 -10.363098 7 Cl s
54 8.234652 2 C pz 81 6.054397 3 C px
82 5.802692 3 C py 131 -5.172109 6 C py
130 4.893079 6 C px 132 4.300643 6 C pz
129 -3.623600 6 C s 51 3.492558 2 C s
Vector 59 Occ=0.000000D+00 E= 7.906513D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.982394 3 C s 129 -22.795538 6 C s
51 -22.542148 2 C s 130 9.767316 6 C px
82 -8.797431 3 C py 54 -7.635187 2 C pz
81 6.491962 3 C px 53 -5.811378 2 C py
22 -5.782087 1 Cl s 166 -5.747790 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.375890D-02
MO Center= -8.4D-02, 1.2D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.694908 6 C s 51 17.264151 2 C s
22 -15.039226 1 Cl s 166 -15.111382 7 Cl s
80 -13.905574 3 C s 131 -5.900369 6 C py
25 -4.640393 1 Cl pz 52 4.639840 2 C px
54 -3.697803 2 C pz 169 2.982756 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208385D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.676060 2 C s 129 -30.401473 6 C s
81 12.810154 3 C px 130 9.781717 6 C px
53 8.166919 2 C py 82 7.052895 3 C py
22 -6.186386 1 Cl s 166 6.124317 7 Cl s
52 5.237880 2 C px 83 3.679711 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039678D-01
MO Center= 3.4D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.474446 6 C s 51 14.674229 2 C s
52 10.257696 2 C px 131 7.722231 6 C py
195 5.805484 9 H s 205 -5.751387 10 H s
130 5.143568 6 C px 215 4.986804 11 H s
185 -4.860377 8 H s 83 4.782369 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.098820D-01
MO Center= -4.7D-02, 6.9D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.931081 2 C s 129 32.681759 6 C s
80 -28.925402 3 C s 22 -11.232900 1 Cl s
166 -11.257895 7 Cl s 76 -7.340104 3 C s
185 -4.261717 8 H s 215 -4.172564 11 H s
184 -3.783625 8 H s 214 -3.736503 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489284D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.530047 2 C s 129 -56.310080 6 C s
22 -20.280506 1 Cl s 166 20.330617 7 Cl s
81 9.979282 3 C px 52 8.358698 2 C px
131 8.337568 6 C py 130 6.488697 6 C px
53 5.798056 2 C py 25 -5.003107 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664213D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.092146 3 C s 22 -10.748372 1 Cl s
166 -10.589397 7 Cl s 129 -10.345510 6 C s
51 -9.892081 2 C s 82 -5.960120 3 C py
54 -5.438946 2 C pz 98 -5.148532 4 H s
108 -5.125692 5 H s 81 4.428587 3 C px
Vector 66 Occ=0.000000D+00 E= 1.963991D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.630933 3 C s 51 4.959840 2 C s
129 4.797397 6 C s 80 -3.526189 3 C s
72 -3.097451 3 C s 82 2.487001 3 C py
98 -1.914585 4 H s 108 -1.904982 5 H s
81 -1.791574 3 C px 47 -1.729104 2 C s
Vector 67 Occ=0.000000D+00 E= 2.079013D-01
MO Center= 1.9D-02, -2.2D-02, -1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.137747 3 C s 166 -2.944858 7 Cl s
22 -2.862067 1 Cl s 54 -1.799484 2 C pz
82 -1.741838 3 C py 125 -1.441860 6 C s
47 -1.389873 2 C s 81 1.242970 3 C px
130 1.174545 6 C px 83 -1.129993 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270453D-01
MO Center= -2.4D-02, 4.2D-02, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.654990 2 C s 125 -5.600454 6 C s
150 2.585652 7 Cl s 6 -2.550669 1 Cl s
52 -2.218502 2 C px 43 -1.870370 2 C s
121 1.853922 6 C s 81 1.704604 3 C px
131 -1.569708 6 C py 21 -1.462767 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362568D-01
MO Center= -7.4D-02, 1.3D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.977790 2 C s 129 18.104066 6 C s
22 -10.294519 1 Cl s 166 -10.287322 7 Cl s
214 -4.094543 11 H s 184 -4.039173 8 H s
25 -3.527295 1 Cl pz 131 -3.267061 6 C py
98 -2.959332 4 H s 185 -2.806627 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377896D-01
MO Center= -9.5D-02, 1.7D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.383950 2 C s 129 -7.634781 6 C s
82 4.928531 3 C py 83 -4.391936 3 C pz
109 3.917390 5 H s 81 3.463361 3 C px
99 -3.285775 4 H s 108 3.077464 5 H s
54 2.854232 2 C pz 130 2.701811 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379961D-01
MO Center= -8.9D-02, 1.3D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.432546 3 C s 129 -8.934033 6 C s
51 -5.927547 2 C s 47 -4.688309 2 C s
76 4.677697 3 C s 125 -4.524562 6 C s
52 4.211910 2 C px 131 -3.999210 6 C py
205 3.765366 10 H s 195 3.221677 9 H s
Vector 72 Occ=0.000000D+00 E= 2.400011D-01
MO Center= 1.6D-02, -9.5D-02, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.625202 2 C px 131 5.216166 6 C py
195 4.424990 9 H s 205 -4.212757 10 H s
129 -3.478809 6 C s 51 3.338000 2 C s
83 3.321124 3 C pz 130 2.919594 6 C px
82 -2.452854 3 C py 109 -2.266723 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620137D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.337545 2 C s 129 -7.267520 6 C s
132 5.539432 6 C pz 52 5.334389 2 C px
83 -5.150232 3 C pz 185 -5.027373 8 H s
215 5.033893 11 H s 125 -3.506951 6 C s
47 3.434458 2 C s 53 -3.402953 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710446D-01
MO Center= 3.0D-02, -3.8D-02, -7.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.896222 3 C s 51 -12.998802 2 C s
129 -13.004232 6 C s 76 -8.002477 3 C s
47 6.443956 2 C s 125 6.431690 6 C s
130 3.351253 6 C px 82 -2.387237 3 C py
53 -2.252336 2 C py 52 -2.203372 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819115D-01
MO Center= 3.9D-02, -5.4D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.377475 6 C s 51 11.252130 2 C s
83 -5.657051 3 C pz 99 -4.801172 4 H s
109 4.796707 5 H s 52 4.669242 2 C px
82 4.458439 3 C py 166 4.037481 7 Cl s
22 -4.016666 1 Cl s 185 -3.753732 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882505D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.755640 3 C s 129 -4.698639 6 C s
51 -4.467724 2 C s 76 -3.254888 3 C s
82 -2.400052 3 C py 81 1.785259 3 C px
6 -1.736245 1 Cl s 150 -1.718841 7 Cl s
83 -1.586611 3 C pz 22 -1.545729 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024609D-01
MO Center= 5.2D-03, -1.7D-03, 9.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.850710 2 C s 129 -19.854823 6 C s
81 5.002082 3 C px 166 4.474431 7 Cl s
22 -4.402297 1 Cl s 52 4.069874 2 C px
130 3.810696 6 C px 82 3.061723 3 C py
214 2.300897 11 H s 184 -2.282420 8 H s
Vector 78 Occ=0.000000D+00 E= 3.140698D-01
MO Center= 3.5D-02, -3.8D-02, -3.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.896808 3 C s 129 -8.829770 6 C s
51 -8.779609 2 C s 125 -4.830535 6 C s
47 -4.796830 2 C s 76 -3.046914 3 C s
130 2.279079 6 C px 53 -1.822234 2 C py
82 -1.789573 3 C py 164 1.691114 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189676D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.354231 2 C s 129 -4.203750 6 C s
52 2.992614 2 C px 205 -2.250159 10 H s
195 2.209691 9 H s 131 2.004914 6 C py
215 1.973541 11 H s 185 -1.944533 8 H s
130 1.767788 6 C px 132 1.455822 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329441D-01
MO Center= 1.3D-02, -2.6D-02, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.919163 1 Cl s 166 8.886310 7 Cl s
80 -6.151558 3 C s 131 4.526488 6 C py
51 -4.399983 2 C s 129 -4.252851 6 C s
52 -4.163314 2 C px 195 -2.831537 9 H s
205 -2.835412 10 H s 184 2.509233 8 H s
Vector 81 Occ=0.000000D+00 E= 3.357146D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.467602 2 C s 129 -3.321385 6 C s
52 -2.019741 2 C px 166 2.029455 7 Cl s
22 -1.955756 1 Cl s 195 -1.962847 9 H s
205 1.906108 10 H s 82 1.839527 3 C py
131 -1.761981 6 C py 109 1.513562 5 H s
Vector 82 Occ=0.000000D+00 E= 3.427097D-01
MO Center= -1.9D-01, 2.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.912794 3 C s 51 -13.202458 2 C s
129 -13.202059 6 C s 166 4.442578 7 Cl s
22 4.210238 1 Cl s 130 2.669454 6 C px
53 -2.033413 2 C py 52 -1.828362 2 C px
109 -1.660319 5 H s 167 -1.644017 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.464591D-01
MO Center= -2.3D-01, 2.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.880793 6 C s 47 6.835991 2 C s
22 -5.223133 1 Cl s 166 5.029864 7 Cl s
82 -4.406822 3 C py 81 -4.039778 3 C px
131 3.419147 6 C py 54 -3.009914 2 C pz
99 2.988508 4 H s 109 -2.915446 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899101D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.143975 3 C s 129 -6.538192 6 C s
51 -6.442443 2 C s 76 3.824931 3 C s
22 -3.637911 1 Cl s 166 -3.630607 7 Cl s
47 2.803457 2 C s 205 2.781934 10 H s
195 2.758197 9 H s 125 2.734855 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930941D-01
MO Center= -5.2D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.259008 6 C s 47 7.169248 2 C s
51 4.254715 2 C s 129 -4.200517 6 C s
204 3.740939 10 H s 194 -3.705965 9 H s
132 -2.591222 6 C pz 6 -2.321030 1 Cl s
150 2.320926 7 Cl s 81 2.179375 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973364D-01
MO Center= -3.3D-03, 1.6D-02, 5.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.040554 3 C s 129 -9.732004 6 C s
51 -9.671653 2 C s 47 -6.633433 2 C s
125 -6.654923 6 C s 76 4.810354 3 C s
130 3.497181 6 C px 53 -3.030178 2 C py
215 -2.941187 11 H s 185 -2.918163 8 H s
Vector 87 Occ=0.000000D+00 E= 4.037719D-01
MO Center= -9.0D-02, 1.0D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.116252 1 Cl s 166 -5.100461 7 Cl s
131 -3.966863 6 C py 47 -3.719594 2 C s
125 3.621179 6 C s 6 -3.356326 1 Cl s
150 3.342889 7 Cl s 52 -2.905229 2 C px
54 2.730963 2 C pz 204 2.653849 10 H s
Vector 88 Occ=0.000000D+00 E= 4.091662D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.746932 3 C s 47 -3.258440 2 C s
125 -3.258187 6 C s 76 -2.838634 3 C s
78 -2.630501 3 C py 99 -2.631880 4 H s
109 -2.622621 5 H s 77 1.921802 3 C px
214 1.783969 11 H s 184 1.771360 8 H s
Vector 89 Occ=0.000000D+00 E= 4.291451D-01
MO Center= -5.3D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.075740 6 C s 51 6.039120 2 C s
131 4.931991 6 C py 52 4.883886 2 C px
82 -4.250364 3 C py 98 4.010994 4 H s
108 -4.027961 5 H s 83 3.280116 3 C pz
79 3.016334 3 C pz 81 -2.934482 3 C px
Vector 90 Occ=0.000000D+00 E= 4.339330D-01
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.088010 1 Cl s 80 -8.124755 3 C s
166 8.105741 7 Cl s 47 7.422665 2 C s
125 7.394140 6 C s 6 -5.228463 1 Cl s
150 -5.200751 7 Cl s 82 3.103792 3 C py
54 2.999854 2 C pz 194 -2.935644 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402392D-01
MO Center= 4.9D-02, -6.6D-02, -4.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.568683 2 C s 129 15.622391 6 C s
80 -14.344135 3 C s 47 4.585404 2 C s
125 4.552631 6 C s 150 -4.468076 7 Cl s
6 -4.436062 1 Cl s 76 -3.939423 3 C s
184 -3.227747 8 H s 214 -3.233524 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693210D-01
MO Center= -2.7D-01, 3.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.059038 6 C s 47 6.964911 2 C s
77 5.158701 3 C px 6 5.069338 1 Cl s
150 -5.068139 7 Cl s 22 -4.710689 1 Cl s
166 4.708189 7 Cl s 83 -4.414427 3 C pz
130 -4.387567 6 C px 126 3.598722 6 C px
Vector 93 Occ=0.000000D+00 E= 4.810595D-01
MO Center= -6.4D-01, 8.6D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.903078 3 C s 76 19.392441 3 C s
51 -17.234307 2 C s 129 -16.254791 6 C s
47 -8.348809 2 C s 125 -7.974541 6 C s
108 -6.744737 5 H s 98 -6.663856 4 H s
82 -4.185075 3 C py 72 -4.087387 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865475D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.891753 6 C s 51 35.447008 2 C s
22 -10.007805 1 Cl s 166 9.877063 7 Cl s
125 -9.661462 6 C s 47 9.429450 2 C s
52 8.209748 2 C px 184 -6.689452 8 H s
214 6.666819 11 H s 130 5.701313 6 C px
Vector 95 Occ=0.000000D+00 E= 5.163906D-01
MO Center= -1.3D-01, 2.0D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.468290 7 Cl s 22 11.337788 1 Cl s
80 -10.867708 3 C s 129 -10.899209 6 C s
51 -10.479828 2 C s 54 3.947200 2 C pz
131 3.742938 6 C py 214 3.472341 11 H s
184 3.435019 8 H s 150 -3.087129 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276581D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.721885 2 C s 129 -19.466894 6 C s
47 -10.408577 2 C s 125 10.413746 6 C s
22 -5.473102 1 Cl s 166 5.345647 7 Cl s
81 4.935560 3 C px 77 -4.230396 3 C px
130 3.745845 6 C px 52 3.190857 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511503D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.021857 3 C s 51 3.246251 2 C s
129 3.146193 6 C s 126 2.802391 6 C px
47 -2.629435 2 C s 125 -2.622911 6 C s
150 -2.153049 7 Cl s 6 -2.114441 1 Cl s
80 -2.101818 3 C s 50 -1.955855 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593423D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.212621 6 C s 51 18.020829 2 C s
22 -8.048753 1 Cl s 166 8.021646 7 Cl s
81 3.320801 3 C px 79 -2.730261 3 C pz
6 2.561384 1 Cl s 150 -2.552104 7 Cl s
83 2.517686 3 C pz 53 2.409454 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749440D-01
MO Center= -8.8D-02, 1.4D-01, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.776439 3 C s 51 -17.900485 2 C s
129 -17.812927 6 C s 76 -10.558629 3 C s
125 3.493565 6 C s 47 3.429962 2 C s
82 -3.406397 3 C py 130 3.274983 6 C px
81 2.476869 3 C px 72 2.419934 3 C s
Vector 100 Occ=0.000000D+00 E= 5.986543D-01
MO Center= -3.5D-02, 3.8D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.276677 2 C s 129 -4.055235 6 C s
47 -3.420053 2 C s 125 3.367223 6 C s
79 -2.053099 3 C pz 52 1.866639 2 C px
131 1.471947 6 C py 43 1.288335 2 C s
121 -1.281747 6 C s 48 -1.266133 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287912D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.447770 2 C s 129 -5.391774 6 C s
47 -2.638980 2 C s 125 2.561437 6 C s
48 -2.037767 2 C px 43 1.457785 2 C s
121 -1.440218 6 C s 52 1.376787 2 C px
127 -1.377482 6 C py 150 1.370217 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429148D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.117356 3 C s 47 -9.309081 2 C s
125 -9.353130 6 C s 51 7.721197 2 C s
129 7.748121 6 C s 80 -6.615568 3 C s
6 3.868195 1 Cl s 150 3.870427 7 Cl s
72 -3.513574 3 C s 22 -3.392750 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855259D-01
MO Center= 4.8D-02, -6.6D-02, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.494989 2 C s 129 -11.502894 6 C s
47 -10.187416 2 C s 125 10.149446 6 C s
6 6.579887 1 Cl s 150 -6.581355 7 Cl s
22 -4.236719 1 Cl s 166 4.249961 7 Cl s
43 2.591115 2 C s 121 -2.581375 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059154D-01
MO Center= 3.0D-02, -4.0D-02, -2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.582284 3 C s 6 -6.663386 1 Cl s
150 -6.667120 7 Cl s 72 -4.873691 3 C s
51 -4.566929 2 C s 129 -4.557373 6 C s
47 -4.235262 2 C s 125 -4.233392 6 C s
22 3.552481 1 Cl s 166 3.553823 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876331D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.627670 6 C s 47 5.577795 2 C s
6 -4.713064 1 Cl s 150 4.710481 7 Cl s
83 -3.103420 3 C pz 126 2.217485 6 C px
82 2.203287 3 C py 48 2.129590 2 C px
49 2.096580 2 C py 127 1.989218 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108887D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.421404 3 C s 47 -6.166146 2 C s
125 -6.061061 6 C s 78 -2.536919 3 C py
126 2.202286 6 C px 77 1.852753 3 C px
79 -1.638697 3 C pz 52 1.624644 2 C px
6 1.604960 1 Cl s 150 1.519240 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390800D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.967619 6 C s 51 5.926857 2 C s
125 -5.803657 6 C s 47 5.753405 2 C s
6 -3.524696 1 Cl s 150 3.509368 7 Cl s
52 2.719048 2 C px 184 -1.885909 8 H s
214 1.890816 11 H s 131 1.723129 6 C py
Vector 108 Occ=0.000000D+00 E= 8.458772D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.194878 3 C s 125 -5.393167 6 C s
47 -5.329734 2 C s 150 2.736235 7 Cl s
6 2.687340 1 Cl s 51 2.380509 2 C s
72 -2.380370 3 C s 78 -2.270684 3 C py
129 2.271091 6 C s 48 -2.185801 2 C px
Vector 109 Occ=0.000000D+00 E= 8.711507D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.745505 2 C px 127 3.577953 6 C py
125 -3.159766 6 C s 47 3.141352 2 C s
129 -2.787373 6 C s 51 2.770862 2 C s
77 -2.284554 3 C px 193 2.241766 9 H s
203 -2.244743 10 H s 78 -2.195067 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913883D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.572658 3 C s 47 -3.559158 2 C s
125 -3.569861 6 C s 76 3.170090 3 C s
51 -2.711604 2 C s 129 -2.665004 6 C s
49 1.921346 2 C py 128 1.913138 6 C pz
72 -1.567639 3 C s 22 -1.414985 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.528602D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.847825 1 Cl s 150 3.853629 7 Cl s
47 -3.827972 2 C s 125 -3.840186 6 C s
128 -2.464458 6 C pz 50 2.084550 2 C pz
43 1.413218 2 C s 121 1.420070 6 C s
61 1.365957 2 C dxx 78 1.362451 3 C py
Vector 112 Occ=0.000000D+00 E= 9.687862D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.738834 6 C py 47 3.489385 2 C s
125 -3.458464 6 C s 48 3.020735 2 C px
51 2.748021 2 C s 129 -2.756887 6 C s
6 -2.718778 1 Cl s 150 2.705042 7 Cl s
77 -2.235139 3 C px 78 -2.222826 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903243D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.805137 6 C s 51 2.787897 2 C s
77 2.428326 3 C px 128 2.126421 6 C pz
22 -1.960467 1 Cl s 166 1.959618 7 Cl s
78 1.820564 3 C py 50 1.615111 2 C pz
183 -1.615780 8 H s 213 1.610751 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000346D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.930409 6 C s 51 7.880520 2 C s
79 -5.932027 3 C pz 128 4.156529 6 C pz
78 3.570579 3 C py 49 -2.713528 2 C py
50 2.622931 2 C pz 81 2.597717 3 C px
98 -2.561722 4 H s 108 2.544074 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006815D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.432762 3 C s 125 4.578931 6 C s
47 4.538860 2 C s 6 -3.499813 1 Cl s
150 -3.509205 7 Cl s 76 -1.923351 3 C s
61 -1.803756 2 C dxx 121 -1.808999 6 C s
43 -1.792141 2 C s 51 -1.565637 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018142D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.008663 2 C s 129 5.999684 6 C s
76 -5.945505 3 C s 80 -5.499493 3 C s
47 5.142162 2 C s 125 5.126618 6 C s
78 2.459194 3 C py 48 2.178985 2 C px
22 -2.156755 1 Cl s 166 -2.157684 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078109D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.265335 6 C s 47 6.171270 2 C s
80 -4.060033 3 C s 76 -3.870384 3 C s
126 -2.957226 6 C px 50 2.898630 2 C pz
22 2.215096 1 Cl s 166 2.191450 7 Cl s
72 -1.874547 3 C s 61 -1.742996 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083780D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.623322 2 C s 125 -6.562937 6 C s
77 2.624335 3 C px 51 2.409365 2 C s
129 -2.400933 6 C s 126 2.331649 6 C px
65 2.236328 2 C dyz 131 2.087649 6 C py
48 2.009755 2 C px 52 1.964547 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102148D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.557975 2 C s 125 -7.543405 6 C s
43 -3.049513 2 C s 121 3.050413 6 C s
131 2.586273 6 C py 48 2.553550 2 C px
64 -2.531588 2 C dyy 52 2.394145 2 C px
126 2.171420 6 C px 194 2.111282 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116672D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.717026 3 C s 126 3.434951 6 C px
95 2.939571 3 C dzz 22 -2.631057 1 Cl s
166 -2.641369 7 Cl s 49 -2.575319 2 C py
93 2.257714 3 C dyy 90 2.170958 3 C dxx
50 -2.005257 2 C pz 97 -1.738965 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121925D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.806522 3 C s 78 -3.210055 3 C py
76 2.785702 3 C s 77 2.341356 3 C px
63 -2.270140 2 C dxz 79 -2.069608 3 C pz
139 -1.939213 6 C dxx 43 -1.915513 2 C s
121 -1.904716 6 C s 150 -1.890531 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143592D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.870597 2 C s 129 -7.839095 6 C s
6 -3.487778 1 Cl s 150 3.474893 7 Cl s
126 -3.346431 6 C px 50 -2.902280 2 C pz
49 -1.983272 2 C py 130 1.939195 6 C px
83 1.865584 3 C pz 79 -1.752308 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.199903D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.701552 2 C s 129 -5.589031 6 C s
79 -2.390755 3 C pz 125 -1.989533 6 C s
47 1.755663 2 C s 77 -1.588418 3 C px
81 1.509517 3 C px 48 1.459619 2 C px
203 -1.369331 10 H s 126 1.346375 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206605D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.741218 3 C s 47 5.359797 2 C s
125 5.275593 6 C s 129 -3.922231 6 C s
51 -3.732923 2 C s 61 -3.569557 2 C dxx
43 -3.377422 2 C s 121 -3.319406 6 C s
139 -3.212265 6 C dxx 94 2.888353 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214504D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.099125 6 C s 51 5.056146 2 C s
77 3.536571 3 C px 48 2.343611 2 C px
6 -2.225668 1 Cl s 150 2.225474 7 Cl s
126 2.185671 6 C px 63 2.172687 2 C dxz
47 1.883010 2 C s 125 -1.824884 6 C s
Vector 126 Occ=0.000000D+00 E= 1.277574D+00
MO Center= -6.0D-01, 9.8D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.319775 6 C s 98 3.135176 4 H s
47 -2.664098 2 C s 108 -2.544316 5 H s
82 -2.335560 3 C py 81 -2.221455 3 C px
121 -1.998824 6 C s 79 1.961592 3 C pz
139 -1.766648 6 C dxx 150 -1.717321 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278036D+00
MO Center= -5.6D-01, 6.2D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.874843 3 C s 76 3.170016 3 C s
47 -2.931083 2 C s 108 -2.745647 5 H s
126 2.297296 6 C px 125 -2.160731 6 C s
22 -2.106171 1 Cl s 98 -2.025639 4 H s
166 -1.969713 7 Cl s 204 -1.898672 10 H s
Vector 128 Occ=0.000000D+00 E= 1.282961D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.225211 6 C s 51 5.142379 2 C s
214 -3.029911 11 H s 184 -3.008931 8 H s
213 -2.442285 11 H s 183 -2.424609 8 H s
166 -2.151847 7 Cl s 22 -2.111644 1 Cl s
128 -1.916596 6 C pz 76 -1.878225 3 C s
Vector 129 Occ=0.000000D+00 E= 1.319416D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.177807 6 C s 51 13.854770 2 C s
47 -9.615953 2 C s 125 9.646841 6 C s
52 4.067460 2 C px 166 3.688548 7 Cl s
130 3.662099 6 C px 121 -3.566961 6 C s
144 -3.535632 6 C dzz 22 -3.492797 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.320317D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.882640 3 C s 51 -14.399767 2 C s
129 -12.978668 6 C s 72 3.315647 3 C s
43 -2.674691 2 C s 76 -2.408810 3 C s
121 -2.339074 6 C s 93 2.239004 3 C dyy
22 2.151528 1 Cl s 82 -2.058313 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350262D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.396479 2 C s 129 -8.419116 6 C s
125 -6.580554 6 C s 47 6.539990 2 C s
22 -3.139347 1 Cl s 166 3.149994 7 Cl s
97 2.959256 4 H s 107 -2.946708 5 H s
79 2.166531 3 C pz 204 2.077086 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377747D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 25.000741 3 C s 47 -12.487588 2 C s
125 -12.469266 6 C s 80 8.581325 3 C s
72 -8.073086 3 C s 95 -6.235874 3 C dzz
93 -6.155465 3 C dyy 90 -5.781941 3 C dxx
51 -3.774828 2 C s 43 3.723747 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411346D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.623877 3 C s 47 3.468052 2 C s
125 3.329525 6 C s 64 -2.698200 2 C dyy
141 2.266719 6 C dxz 92 2.240646 3 C dxz
93 -2.178506 3 C dyy 94 -2.107624 3 C dyz
6 -1.994807 1 Cl s 150 -1.977429 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414596D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.563642 2 C s 129 -14.628668 6 C s
22 -3.975431 1 Cl s 166 3.980973 7 Cl s
107 3.326674 5 H s 97 -3.307224 4 H s
125 -3.264613 6 C s 47 3.181619 2 C s
214 2.983745 11 H s 184 -2.950824 8 H s
Vector 135 Occ=0.000000D+00 E= 1.459995D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.526337 3 C s 76 7.938540 3 C s
51 6.554122 2 C s 129 6.465661 6 C s
95 -3.067206 3 C dzz 72 -3.018283 3 C s
64 2.817384 2 C dyy 43 2.734537 2 C s
141 -2.729242 6 C dxz 121 2.694211 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475835D+00
MO Center= -9.5D-02, 1.3D-01, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.671271 2 C s 125 -8.594187 6 C s
61 -4.251017 2 C dxx 43 -3.418178 2 C s
121 3.423257 6 C s 193 3.395708 9 H s
203 -3.401395 10 H s 142 3.089248 6 C dyy
150 -3.001680 7 Cl s 6 2.983373 1 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502722D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.465034 3 C s 80 -8.802462 3 C s
72 -6.413493 3 C s 125 -5.918076 6 C s
47 -5.819091 2 C s 93 -4.050326 3 C dyy
95 -3.847158 3 C dzz 78 -3.743763 3 C py
97 3.582372 4 H s 107 3.594071 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629648D+00
MO Center= 1.9D-01, -2.6D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 12.258401 7 Cl s 6 12.174364 1 Cl s
166 -7.808288 7 Cl s 22 -7.768929 1 Cl s
80 4.586968 3 C s 129 4.210769 6 C s
51 4.172276 2 C s 37 -3.822308 1 Cl dzz
179 -3.802719 7 Cl dyy 181 -3.779460 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657465D+00
MO Center= 1.7D-01, -2.3D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.838483 1 Cl s 150 -11.751959 7 Cl s
47 -5.465483 2 C s 125 5.458663 6 C s
22 -5.165375 1 Cl s 166 5.113929 7 Cl s
51 4.454125 2 C s 129 -4.409451 6 C s
37 -3.594814 1 Cl dzz 179 3.537939 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126566D+00
MO Center= 2.3D-01, -2.7D-01, -8.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.500659 1 Cl py 14 -1.329053 1 Cl py
125 -1.301185 6 C s 47 1.273652 2 C s
215 -1.182311 11 H s 160 1.152221 7 Cl px
185 1.153004 8 H s 162 -1.061476 7 Cl pz
157 -1.007940 7 Cl px 20 -0.966200 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134462D+00
MO Center= 1.5D-01, -2.5D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.478353 1 Cl py 76 -1.446662 3 C s
14 -1.301201 1 Cl py 162 1.214448 7 Cl pz
159 -1.056629 7 Cl pz 20 -0.879528 1 Cl py
91 -0.824464 3 C dxy 160 -0.789218 7 Cl px
165 -0.749584 7 Cl pz 72 0.722570 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161418D+00
MO Center= 2.3D-01, -2.9D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.314841 3 C s 22 -2.629780 1 Cl s
166 -2.599639 7 Cl s 76 -1.452452 3 C s
54 -1.296836 2 C pz 160 -1.099022 7 Cl px
82 -1.075006 3 C py 16 1.035596 1 Cl px
157 0.950887 7 Cl px 13 -0.905367 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167015D+00
MO Center= 1.9D-01, -2.8D-01, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.740617 6 C s 51 2.697733 2 C s
16 -1.545884 1 Cl px 13 1.337685 1 Cl px
161 -1.183944 7 Cl py 166 1.173496 7 Cl s
215 1.171806 11 H s 185 -1.148241 8 H s
22 -1.070141 1 Cl s 19 1.023754 1 Cl px
Vector 144 Occ=0.000000D+00 E= 2.193274D+00
MO Center= 1.7D-01, -2.1D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.324330 3 C s 51 -2.104213 2 C s
129 -2.109526 6 C s 125 -1.142940 6 C s
47 -1.107551 2 C s 166 -0.977107 7 Cl s
22 -0.966912 1 Cl s 16 0.957165 1 Cl px
172 0.822140 7 Cl dxz 195 0.814631 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213974D+00
MO Center= 1.6D-01, -2.1D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.186217 2 C s 129 -2.120692 6 C s
83 -1.327079 3 C pz 82 1.220607 3 C py
125 1.143889 6 C s 47 -1.084240 2 C s
109 0.918487 5 H s 99 -0.912208 4 H s
108 0.882955 5 H s 98 -0.870163 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241644D+00
MO Center= 2.0D-01, -2.8D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.546348 3 C s 80 3.109469 3 C s
47 -2.605690 2 C s 125 -2.179338 6 C s
72 -1.417508 3 C s 18 -1.368125 1 Cl pz
161 -1.195198 7 Cl py 93 -1.027998 3 C dyy
15 0.998167 1 Cl pz 90 -0.976404 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242058D+00
MO Center= 2.1D-01, -2.8D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 2.903506 6 C s 47 -2.482376 2 C s
150 -1.140807 7 Cl s 6 1.101646 1 Cl s
121 -1.036968 6 C s 43 0.935394 2 C s
27 0.888557 1 Cl dxy 171 -0.888385 7 Cl dxy
172 -0.797003 7 Cl dxz 61 0.779009 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258655D+00
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.563701 3 C s 76 7.203576 3 C s
51 -3.935018 2 C s 129 -3.951702 6 C s
47 -3.660311 2 C s 125 -3.596648 6 C s
72 -1.946155 3 C s 126 1.270093 6 C px
27 1.253327 1 Cl dxy 93 -1.067275 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292798D+00
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.008420 2 C s 129 -3.014189 6 C s
22 -1.736113 1 Cl s 166 1.730390 7 Cl s
18 1.363401 1 Cl pz 131 1.309748 6 C py
52 1.068663 2 C px 15 -0.997630 1 Cl pz
174 0.869198 7 Cl dyz 161 -0.825747 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323742D+00
MO Center= 1.1D-01, -1.4D-01, -8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.505446 2 C s 129 -2.496687 6 C s
83 -1.174241 3 C pz 82 1.156846 3 C py
125 1.139712 6 C s 47 -1.122143 2 C s
99 -0.950998 4 H s 109 0.954581 5 H s
30 0.918575 1 Cl dyz 183 0.852323 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365540D+00
MO Center= 1.9D-01, -2.3D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.206615 6 C s 51 3.069888 2 C s
52 1.993057 2 C px 132 1.407526 6 C pz
131 1.269778 6 C py 215 1.096557 11 H s
185 -1.084235 8 H s 214 1.057281 11 H s
184 -1.032227 8 H s 28 0.997469 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371725D+00
MO Center= 1.0D-01, -1.6D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.514659 3 C s 80 3.537415 3 C s
51 -3.055818 2 C s 129 -2.930304 6 C s
72 -2.267523 3 C s 47 -1.965878 2 C s
125 -1.952082 6 C s 78 -1.634493 3 C py
95 -1.419574 3 C dzz 93 -1.303232 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414066D+00
MO Center= 5.0D-02, -7.0D-02, -5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.702787 3 C s 51 -3.367161 2 C s
129 -3.372469 6 C s 76 -2.088156 3 C s
125 1.668785 6 C s 47 1.645181 2 C s
6 -1.227587 1 Cl s 150 -1.229583 7 Cl s
34 -1.058793 1 Cl dxz 28 1.042848 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533272D+00
MO Center= 4.5D-02, -5.6D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.211735 1 Cl s 150 -4.228584 7 Cl s
51 -3.024069 2 C s 129 3.018250 6 C s
47 -2.876821 2 C s 125 2.861077 6 C s
50 1.823078 2 C pz 127 -1.425021 6 C py
185 1.420992 8 H s 215 -1.422111 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547636D+00
MO Center= 1.1D-01, -1.5D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.615389 1 Cl s 150 4.612308 7 Cl s
76 -3.712470 3 C s 51 -2.731870 2 C s
129 -2.728870 6 C s 50 1.794010 2 C pz
22 1.390899 1 Cl s 166 1.392110 7 Cl s
127 1.361000 6 C py 32 -1.250698 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594944D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.467030 2 C s 125 -4.463448 6 C s
6 -2.814025 1 Cl s 150 2.802125 7 Cl s
213 2.366694 11 H s 183 -2.348479 8 H s
78 1.463289 3 C py 79 -1.368419 3 C pz
193 -1.246694 9 H s 107 1.184845 5 H s
Vector 157 Occ=0.000000D+00 E= 2.609109D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.767478 3 C s 203 3.104822 10 H s
193 3.075866 9 H s 80 -2.102102 3 C s
48 1.376871 2 C px 125 -1.193481 6 C s
72 -1.152360 3 C s 199 1.119529 9 H px
47 -1.104145 2 C s 52 -1.058965 2 C px
Vector 158 Occ=0.000000D+00 E= 2.663132D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.352947 3 C s 51 -5.635185 2 C s
129 -5.629908 6 C s 76 -4.761125 3 C s
97 3.107370 4 H s 107 3.112307 5 H s
47 2.935976 2 C s 125 2.941328 6 C s
183 -2.502646 8 H s 213 -2.504317 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715724D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.637592 2 C s 129 -6.630548 6 C s
193 2.722106 9 H s 203 -2.705835 10 H s
125 -2.662561 6 C s 47 2.627303 2 C s
48 2.324100 2 C px 97 -2.285988 4 H s
107 2.291382 5 H s 22 -2.014393 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.774232D+00
MO Center= -4.1D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.686204 6 C s 51 2.328591 2 C s
47 -2.184195 2 C s 183 2.057193 8 H s
213 1.913820 11 H s 125 -1.898763 6 C s
97 1.385008 4 H s 107 1.293967 5 H s
203 1.279915 10 H s 78 -1.256685 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776210D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.872232 2 C s 129 -2.597719 6 C s
125 -2.330291 6 C s 47 2.089103 2 C s
6 -1.987242 1 Cl s 150 1.983965 7 Cl s
79 -1.386531 3 C pz 48 1.249697 2 C px
213 1.250099 11 H s 107 1.082677 5 H s
Vector 162 Occ=0.000000D+00 E= 2.797892D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.337530 2 C s 129 -3.324413 6 C s
193 3.121770 9 H s 203 -3.121644 10 H s
48 2.998617 2 C px 97 2.612122 4 H s
107 -2.590759 5 H s 127 2.507683 6 C py
47 2.443778 2 C s 125 -2.449754 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904940D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.328555 3 C s 193 -2.067017 9 H s
203 -2.070838 10 H s 47 2.015653 2 C s
125 2.014089 6 C s 51 -1.618220 2 C s
129 -1.619839 6 C s 213 -0.793208 11 H s
183 -0.784205 8 H s 98 -0.671697 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066758D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.221729 11 H s 183 2.208168 8 H s
76 -1.780562 3 C s 128 1.231745 6 C pz
141 1.058708 6 C dxz 129 0.994359 6 C s
51 0.984849 2 C s 49 0.936106 2 C py
62 0.873397 2 C dxy 64 -0.819720 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071718D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.094626 9 H s 203 2.094082 10 H s
97 2.059767 4 H s 107 -2.059294 5 H s
79 1.934391 3 C pz 48 -1.497632 2 C px
125 1.473078 6 C s 47 -1.453672 2 C s
128 -1.420814 6 C pz 78 -1.296284 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136393D+00
MO Center= -3.7D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.065141 3 C s 125 -3.611072 6 C s
47 -3.588893 2 C s 80 3.262980 3 C s
51 -2.009809 2 C s 129 -1.983493 6 C s
78 -1.551451 3 C py 107 1.514570 5 H s
97 1.503751 4 H s 126 1.337923 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150040D+00
MO Center= -4.5D-01, 6.3D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.561647 2 C pz 47 1.450539 2 C s
125 -1.406886 6 C s 77 1.304164 3 C px
126 1.201091 6 C px 82 -1.105154 3 C py
81 -1.032464 3 C px 128 0.941079 6 C pz
78 0.923460 3 C py 131 0.923809 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176590D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.851275 6 C py 77 -1.459984 3 C px
18 -1.419558 1 Cl pz 50 -1.375390 2 C pz
79 -1.331108 3 C pz 6 -1.285943 1 Cl s
49 -1.287839 2 C py 97 -1.283288 4 H s
107 1.276374 5 H s 150 1.280440 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.198667D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.922755 3 C s 129 -2.124818 6 C s
51 -2.113593 2 C s 50 -1.747251 2 C pz
80 1.615000 3 C s 46 -1.546836 2 C pz
18 -1.419951 1 Cl pz 124 1.226343 6 C pz
121 -1.202413 6 C s 43 -1.190515 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256031D+00
MO Center= -2.3D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.140699 2 C s 125 -4.133868 6 C s
193 2.584560 9 H s 203 -2.591097 10 H s
43 -2.569746 2 C s 121 2.565368 6 C s
61 -2.145903 2 C dxx 183 1.999534 8 H s
213 -1.988313 11 H s 126 1.878977 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280066D+00
MO Center= -2.7D-01, 3.6D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.060013 3 C s 125 -2.375137 6 C s
47 -2.345086 2 C s 129 2.157021 6 C s
51 2.125344 2 C s 80 -2.025738 3 C s
78 -1.490318 3 C py 193 1.315743 9 H s
203 1.303973 10 H s 62 -1.216681 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309126D+00
MO Center= -3.7D-01, 4.9D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.747156 3 C s 51 -2.979698 2 C s
129 -2.935830 6 C s 126 -1.306000 6 C px
72 -1.106528 3 C s 62 1.060792 2 C dxy
94 -1.005092 3 C dyz 48 0.960599 2 C px
90 -0.864653 3 C dxx 76 -0.812876 3 C s
Vector 173 Occ=0.000000D+00 E= 3.314548D+00
MO Center= -2.6D-01, 3.8D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.345184 6 C s 51 2.251187 2 C s
47 -1.756730 2 C s 125 1.751075 6 C s
43 0.982815 2 C s 121 -0.971223 6 C s
65 -0.949986 2 C dyz 137 -0.916701 6 C dyz
140 -0.847922 6 C dxy 144 -0.835303 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351217D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.900865 2 C s 129 -3.873488 6 C s
79 -2.179593 3 C pz 49 -1.604748 2 C py
62 -1.594036 2 C dxy 183 -1.474453 8 H s
213 1.471760 11 H s 78 1.293145 3 C py
193 -1.237643 9 H s 203 1.237934 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392611D+00
MO Center= -6.6D-01, 9.1D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.757531 3 C px 51 -3.340442 2 C s
129 3.321002 6 C s 125 -3.198088 6 C s
47 3.152459 2 C s 81 -1.938862 3 C px
78 1.677072 3 C py 79 1.598024 3 C pz
94 -1.542646 3 C dyz 126 1.549884 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397542D+00
MO Center= -4.2D-01, 6.0D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.738049 6 C s 51 3.670878 2 C s
213 2.526564 11 H s 183 -2.476854 8 H s
107 1.939395 5 H s 128 1.923522 6 C pz
97 -1.903959 4 H s 124 1.832177 6 C pz
48 1.798005 2 C px 203 -1.649461 10 H s
Vector 177 Occ=0.000000D+00 E= 3.400187D+00
MO Center= -4.2D-01, 5.6D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.145702 8 H s 213 2.077267 11 H s
80 1.915198 3 C s 92 -1.669321 3 C dxz
49 1.658772 2 C py 72 -1.646175 3 C s
51 -1.570189 2 C s 129 -1.562256 6 C s
97 1.544603 4 H s 107 1.503941 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413917D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.037126 3 C s 80 1.861185 3 C s
47 -1.799362 2 C s 125 -1.726047 6 C s
94 1.553242 3 C dyz 126 1.500138 6 C px
92 1.412654 3 C dxz 50 -1.131967 2 C pz
65 -1.080542 2 C dyz 78 -1.085628 3 C py
Vector 179 Occ=0.000000D+00 E= 3.489298D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.613268 3 C s 72 2.532871 3 C s
97 -2.499045 4 H s 107 -2.483171 5 H s
47 -2.149113 2 C s 125 -2.139505 6 C s
126 1.913550 6 C px 92 -1.807424 3 C dxz
93 1.785155 3 C dyy 193 -1.686489 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505331D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.775760 3 C dxy 85 -1.402679 3 C dxy
80 1.263478 3 C s 63 1.227896 2 C dxz
140 1.068108 6 C dxy 92 0.921563 3 C dxz
94 -0.893572 3 C dyz 97 0.875257 4 H s
107 0.860229 5 H s 88 0.801183 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558212D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606493 4 H s 107 -3.612361 5 H s
51 3.402985 2 C s 129 -3.400598 6 C s
75 2.419545 3 C pz 47 -2.279816 2 C s
125 2.284400 6 C s 92 -2.129869 3 C dxz
93 -1.906558 3 C dyy 79 1.825342 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.582057D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.817790 2 C s 129 -2.752389 6 C s
47 -2.175016 2 C s 125 1.964918 6 C s
63 -1.629764 2 C dxz 203 -1.597224 10 H s
143 1.534066 6 C dyz 141 1.430673 6 C dxz
140 1.314228 6 C dxy 193 1.128413 9 H s
Vector 183 Occ=0.000000D+00 E= 3.586867D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.793426 9 H s 203 2.557195 10 H s
95 -2.399912 3 C dzz 76 2.166842 3 C s
61 -2.082390 2 C dxx 94 1.979412 3 C dyz
72 -1.881627 3 C s 213 -1.852678 11 H s
183 -1.697449 8 H s 48 1.580234 2 C px
Vector 184 Occ=0.000000D+00 E= 3.680355D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.561974 3 C s 51 -4.763334 2 C s
129 -4.742395 6 C s 98 -1.155536 4 H s
108 -1.154143 5 H s 122 -1.102046 6 C px
130 1.006463 6 C px 91 -0.977653 3 C dxy
203 0.913958 10 H s 74 0.903606 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724153D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.198061 6 C s 51 2.178520 2 C s
48 1.238166 2 C px 52 1.224605 2 C px
125 -1.137293 6 C s 47 1.126598 2 C s
128 1.101480 6 C pz 6 -0.965907 1 Cl s
79 -0.962681 3 C pz 150 0.965036 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777631D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.238638 3 C s 129 -1.924432 6 C s
51 -1.907284 2 C s 76 1.705600 3 C s
125 -0.959023 6 C s 47 -0.950035 2 C s
57 -0.577414 2 C dxz 166 0.571947 7 Cl s
22 0.568541 1 Cl s 48 -0.568454 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785755D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.892200 2 C s 125 -0.878135 6 C s
141 -0.670610 6 C dxz 62 0.634301 2 C dxy
129 0.613875 6 C s 51 -0.609234 2 C s
79 -0.581737 3 C pz 183 0.518440 8 H s
213 -0.520819 11 H s 64 -0.484103 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829431D+00
MO Center= -6.2D-01, 8.6D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.475573 3 C s 51 -2.664628 2 C s
129 -2.674202 6 C s 76 -1.771640 3 C s
78 1.168084 3 C py 97 -1.163830 4 H s
107 -1.161761 5 H s 72 1.084564 3 C s
108 -0.959115 5 H s 98 -0.948432 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847217D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.357367 3 C pz 193 -1.228233 9 H s
203 1.227957 10 H s 98 1.067118 4 H s
79 1.054186 3 C pz 108 -1.052070 5 H s
78 -1.023296 3 C py 61 0.975607 2 C dxx
43 0.890361 2 C s 121 -0.892080 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883522D+00
MO Center= -6.9D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.299824 3 C s 129 -1.983542 6 C s
51 -1.962157 2 C s 82 -0.680813 3 C py
97 -0.634689 4 H s 107 -0.626308 5 H s
128 0.606370 6 C pz 6 -0.596854 1 Cl s
150 -0.599579 7 Cl s 100 -0.571213 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924858D+00
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.035705 2 C s 129 -3.013954 6 C s
79 -1.607289 3 C pz 49 -1.131927 2 C py
6 0.970298 1 Cl s 150 -0.967975 7 Cl s
47 -0.895345 2 C s 125 0.875659 6 C s
81 0.857695 3 C px 126 -0.840554 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951355D+00
MO Center= -3.3D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.517873 2 C s 129 -2.484608 6 C s
50 -1.151112 2 C pz 127 0.973748 6 C py
81 0.857014 3 C px 77 -0.820415 3 C px
82 0.809766 3 C py 130 0.655537 6 C px
191 0.654431 8 H pz 188 -0.611100 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955359D+00
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.445356 3 C s 50 -1.441236 2 C pz
80 1.278701 3 C s 72 -1.254889 3 C s
125 -1.092197 6 C s 47 -1.079732 2 C s
127 -1.000046 6 C py 6 -0.975468 1 Cl s
150 -0.970043 7 Cl s 126 0.921610 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030283D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.384341 2 C s 129 -3.391582 6 C s
22 -1.184872 1 Cl s 166 1.189045 7 Cl s
193 -1.180029 9 H s 203 1.180464 10 H s
77 -1.170302 3 C px 122 -1.034733 6 C px
209 -0.748431 10 H px 81 0.737734 3 C px
Vector 195 Occ=0.000000D+00 E= 4.054179D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.475611 3 C s 47 -2.846914 2 C s
125 -2.826034 6 C s 80 2.653287 3 C s
78 -1.405860 3 C py 72 -1.269266 3 C s
48 -1.176389 2 C px 51 -1.123926 2 C s
126 1.089171 6 C px 129 -1.077622 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089488D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.498064 2 C s 129 -4.496111 6 C s
22 -2.092743 1 Cl s 166 2.093105 7 Cl s
47 1.674194 2 C s 125 -1.680010 6 C s
6 1.136007 1 Cl s 150 -1.139532 7 Cl s
73 -1.102134 3 C px 184 -1.036872 8 H s
Vector 197 Occ=0.000000D+00 E= 4.139021D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.708439 3 C s 76 2.420068 3 C s
72 -1.366377 3 C s 78 -1.310874 3 C py
95 -1.132737 3 C dzz 47 0.960972 2 C s
77 0.956139 3 C px 125 0.960836 6 C s
126 -0.937742 6 C px 61 -0.922742 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.321049D+00
MO Center= -1.8D-01, 2.5D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 5.677061 7 Cl s 6 5.639094 1 Cl s
51 4.105309 2 C s 129 4.107892 6 C s
22 -3.959019 1 Cl s 166 -3.970652 7 Cl s
149 2.729524 7 Cl s 5 2.710087 1 Cl s
37 -2.184015 1 Cl dzz 179 -2.138921 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399824D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.608566 1 Cl s 150 -8.624806 7 Cl s
5 4.686052 1 Cl s 149 -4.693883 7 Cl s
32 -3.222915 1 Cl dxx 176 3.223793 7 Cl dxx
35 -3.205275 1 Cl dyy 179 3.169558 7 Cl dyy
181 3.181432 7 Cl dzz 37 -3.129547 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411334D+00
MO Center= -9.6D-03, 8.0D-03, -3.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.834754 1 Cl s 150 6.785066 7 Cl s
5 3.604161 1 Cl s 149 3.577125 7 Cl s
32 -2.572569 1 Cl dxx 35 -2.568504 1 Cl dyy
176 -2.537395 7 Cl dxx 181 -2.494547 7 Cl dzz
179 -2.469419 7 Cl dyy 37 -2.416781 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645203D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.590122 6 C s 51 5.547173 2 C s
22 -1.973775 1 Cl s 166 1.977611 7 Cl s
73 1.413015 3 C px 122 1.150591 6 C px
214 1.003894 11 H s 77 0.995442 3 C px
184 -0.999441 8 H s 45 0.982900 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735422D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.653301 3 C s 51 -3.690877 2 C s
129 -3.645625 6 C s 76 -1.845392 3 C s
72 1.455870 3 C s 47 1.372020 2 C s
125 1.376326 6 C s 90 1.168872 3 C dxx
93 0.992588 3 C dyy 95 0.929230 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.864074D+00
MO Center= -3.7D-01, 1.9D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.282243 6 C s 51 2.121543 2 C s
52 1.494725 2 C px 131 1.004860 6 C py
184 -0.968333 8 H s 214 0.892067 11 H s
183 0.848358 8 H s 132 0.837034 6 C pz
213 -0.796181 11 H s 44 -0.736165 2 C px
Vector 204 Occ=0.000000D+00 E= 4.864802D+00
MO Center= -1.9D-01, 5.8D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.677054 3 C s 51 -1.409118 2 C s
76 -1.228877 3 C s 72 1.110816 3 C s
129 -1.102398 6 C s 44 -1.036496 2 C px
203 -0.949255 10 H s 193 -0.918954 9 H s
95 0.893386 3 C dzz 93 0.847580 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923854D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.346568 2 C s 129 -2.356451 6 C s
82 1.244442 3 C py 75 1.214317 3 C pz
97 1.108336 4 H s 107 -1.108992 5 H s
83 -1.067807 3 C pz 98 -1.049562 4 H s
108 1.048233 5 H s 74 -0.894339 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592063D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.400260 2 C s 125 -6.419449 6 C s
43 4.200502 2 C s 121 -4.206054 6 C s
136 2.272954 6 C dyy 138 2.272803 6 C dzz
55 -2.258058 2 C dxx 58 -2.265084 2 C dyy
60 -2.269216 2 C dzz 133 2.258627 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599312D+00
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.094819 2 C s 125 4.100750 6 C s
43 4.033120 2 C s 121 4.037052 6 C s
76 3.689632 3 C s 72 3.373435 3 C s
133 -2.001496 6 C dxx 55 -1.976532 2 C dxx
58 -1.986120 2 C dyy 60 -1.976791 2 C dzz
Vector 208 Occ=0.000000D+00 E= 8.677893D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.692733 3 C s 72 4.985365 3 C s
47 -4.235556 2 C s 125 -4.199794 6 C s
87 -2.757376 3 C dyy 89 -2.762936 3 C dzz
84 -2.726451 3 C dxx 95 -2.628064 3 C dzz
93 -2.567905 3 C dyy 90 -2.490612 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416511D+01
MO Center= 2.9D-01, -3.3D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.889500 7 Cl s 6 3.693538 1 Cl s
149 3.493700 7 Cl s 5 3.314853 1 Cl s
147 -2.279476 7 Cl s 3 -2.164458 1 Cl s
170 -1.904693 7 Cl dxx 173 -1.904897 7 Cl dyy
175 -1.905651 7 Cl dzz 26 -1.806804 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417544D+01
MO Center= 1.7D-01, -2.9D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.878852 1 Cl s 150 -3.682848 7 Cl s
5 3.543276 1 Cl s 149 -3.367013 7 Cl s
3 -2.279572 1 Cl s 147 2.164553 7 Cl s
26 -1.911067 1 Cl dxx 29 -1.912947 1 Cl dyy
31 -1.916571 1 Cl dzz 170 1.816084 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582996D+01
MO Center= 2.5D-01, -3.1D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.114746 1 Cl py 8 2.098087 1 Cl py
156 2.075821 7 Cl pz 153 2.059572 7 Cl pz
14 -1.508157 1 Cl py 159 -1.481560 7 Cl pz
10 -1.164423 1 Cl px 7 -1.155290 1 Cl px
154 -1.030464 7 Cl px 151 -1.022271 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585714D+01
MO Center= 2.0D-01, -3.0D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.380430 1 Cl py 8 2.362149 1 Cl py
156 -1.827608 7 Cl pz 153 -1.813642 7 Cl pz
14 -1.699558 1 Cl py 154 1.481564 7 Cl px
151 1.470136 7 Cl px 159 1.305265 7 Cl pz
157 -1.057470 7 Cl px 17 0.931823 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598049D+01
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.342029 1 Cl px 7 2.326740 1 Cl px
13 -1.689058 1 Cl px 154 1.664673 7 Cl px
151 1.653681 7 Cl px 155 1.632346 7 Cl py
152 1.621815 7 Cl py 157 -1.199555 7 Cl px
158 -1.178536 7 Cl py 129 1.142092 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601123D+01
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.235565 3 C s 10 2.132812 1 Cl px
7 2.119401 1 Cl px 154 -2.021196 7 Cl px
151 -2.008367 7 Cl px 13 -1.540586 1 Cl px
157 1.458554 7 Cl px 155 -1.277320 7 Cl py
152 -1.269382 7 Cl py 11 1.188999 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695810D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487689 1 Cl pz 12 2.480939 1 Cl pz
152 1.959665 7 Cl py 15 -1.945206 1 Cl pz
155 1.954243 7 Cl py 158 -1.533791 7 Cl py
18 1.462755 1 Cl pz 153 -1.281445 7 Cl pz
156 -1.277861 7 Cl pz 76 -1.242790 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725422D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539130 1 Cl pz 12 2.526570 1 Cl pz
47 -2.190960 2 C s 125 2.189989 6 C s
15 -2.011121 1 Cl pz 152 -1.816542 7 Cl py
155 -1.807245 7 Cl py 18 1.546858 1 Cl pz
158 1.442747 7 Cl py 153 1.429989 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476877D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.945907 3 C s 47 3.929419 2 C s
125 3.945849 6 C s 72 3.791324 3 C s
43 3.310545 2 C s 121 3.317291 6 C s
68 -2.889469 3 C s 39 -2.437594 2 C s
117 -2.444295 6 C s 80 -2.142033 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495288D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.563349 2 C s 125 -7.565134 6 C s
43 3.526144 2 C s 121 -3.521631 6 C s
39 -3.191654 2 C s 117 3.189948 6 C s
61 -2.456654 2 C dxx 142 2.404541 6 C dyy
66 -2.273193 2 C dzz 144 2.246349 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549619D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.706899 3 C s 47 -5.922630 2 C s
125 -5.907710 6 C s 72 3.566509 3 C s
68 -3.503283 3 C s 95 -2.713007 3 C dzz
80 2.649915 3 C s 93 -2.637010 3 C dyy
90 -2.564042 3 C dxx 87 -2.147464 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211414D+02
MO Center= 3.1D-01, -3.3D-01, -6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.452858 7 Cl s 2 1.343745 1 Cl s
147 -1.296344 7 Cl s 3 -1.198965 1 Cl s
145 -1.141783 7 Cl s 1 -1.056035 1 Cl s
150 0.886098 7 Cl s 6 0.819846 1 Cl s
149 0.791238 7 Cl s 5 0.730979 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 1.4D-01, -2.8D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.452922 1 Cl s 146 -1.343814 7 Cl s
3 -1.296659 1 Cl s 147 1.199305 7 Cl s
1 -1.141796 1 Cl s 145 1.056049 7 Cl s
6 0.881897 1 Cl s 150 -0.815382 7 Cl s
5 0.802044 1 Cl s 149 -0.742640 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 8 11
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.971 0.972 0.966
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.966 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.982 0.991 0.979 0.890 0.883 0.996 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.999 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.898 0.882 0.971 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.980 0.982 0.958 0.962 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.990 0.958 0.728 0.717
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.713 0.728 0.989 0.991 0.987 0.992 0.978 0.988 0.989 0.978
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.992 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.970
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.971 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.976 0.976 1.000 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.978
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.979 0.981 0.978 0.994 0.996 0.994 0.957 0.962 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.986 0.986 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01498176 y = 0.02266438 z = 0.01469439
moments of inertia (a.u.)
------------------
964.654392220798 84.201817081597 -495.175642477095
84.201817081597 1312.786611472415 54.305383589188
-495.175642477095 54.305383589188 640.215354394719
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.393914 1.601126 1.824444 -3.819484
1 0 1 0 0.532363 -2.252100 -2.561621 5.346084
1 0 0 1 0.333185 -1.452953 -1.660168 3.446306
2 2 0 0 -24.093967 -146.879832 -140.865011 263.650876
2 1 1 0 0.419565 19.305953 18.350209 -37.236597
2 1 0 1 2.684010 -121.326489 -115.830469 239.840968
2 0 2 0 -27.070202 -58.960329 -56.625724 88.515851
2 0 1 1 0.515109 10.551916 9.669272 -19.706079
2 0 0 2 -24.787581 -220.280414 -210.196631 405.689465
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703387 -0.018102 -3.668527 0.000024 0.000025 -0.000284
2 C -2.451459 -0.305489 -0.428198 0.000051 -0.000087 0.000391
3 C -1.292611 1.769845 1.140230 -0.000024 0.000136 0.000115
4 H -1.771716 3.621913 0.361325 0.000089 0.000016 -0.000080
5 H -2.088225 1.665516 3.043476 -0.000022 -0.000098 -0.000045
6 C 1.545640 1.546355 1.227681 -0.000034 -0.000006 -0.000163
7 Cl 2.558913 -1.146564 2.918635 -0.000006 0.000020 0.000027
8 H -1.685265 -2.169367 0.132651 0.000036 0.000001 0.000003
9 H -4.507486 -0.483458 -0.318984 -0.000087 0.000028 -0.000034
10 H 2.557469 3.156728 2.035819 -0.000013 -0.000047 0.000026
11 H 2.322382 1.289797 -0.698101 -0.000014 0.000013 0.000043
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 16.84 |
----------------------------------------
| WALL | 0.04 | 20.69 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -1037.57638301 -1.8D-06 0.00029 0.00005 0.00150 0.00393 1554.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76637 0.00029
2 Stretch 2 3 1.50699 -0.00003
3 Stretch 2 8 1.10694 0.00001
4 Stretch 2 9 1.09360 0.00008
5 Stretch 3 4 1.09303 0.00002
6 Stretch 3 5 1.09301 -0.00002
7 Stretch 3 6 1.50730 -0.00007
8 Stretch 6 7 1.76605 -0.00000
9 Stretch 6 10 1.09351 -0.00003
10 Stretch 6 11 1.10721 -0.00005
11 Bend 1 2 3 112.37731 0.00001
12 Bend 1 2 8 104.76784 0.00000
13 Bend 1 2 9 106.36050 -0.00002
14 Bend 2 3 4 110.57084 0.00003
15 Bend 2 3 5 108.29655 -0.00003
16 Bend 2 3 6 111.42061 -0.00002
17 Bend 3 2 8 110.64819 -0.00001
18 Bend 3 2 9 116.00812 -0.00000
19 Bend 3 6 7 112.42070 -0.00001
20 Bend 3 6 10 116.02529 -0.00000
21 Bend 3 6 11 110.56550 0.00001
22 Bend 4 3 5 107.66323 0.00002
23 Bend 4 3 6 108.24373 -0.00002
24 Bend 5 3 6 110.58345 0.00003
25 Bend 7 6 10 106.37985 -0.00001
26 Bend 7 6 11 104.75544 0.00001
27 Bend 8 2 9 105.87305 0.00002
28 Bend 10 6 11 105.88648 0.00000
29 Torsion 1 2 3 4 52.66463 -0.00003
30 Torsion 1 2 3 5 170.40297 -0.00001
31 Torsion 1 2 3 6 -67.76130 -0.00001
32 Torsion 2 3 6 7 -67.83084 0.00000
33 Torsion 2 3 6 10 169.42090 0.00003
34 Torsion 2 3 6 11 48.85349 0.00002
35 Torsion 4 3 2 8 169.39100 -0.00002
36 Torsion 4 3 2 9 -70.00663 -0.00001
37 Torsion 4 3 6 7 170.38434 -0.00000
38 Torsion 4 3 6 10 47.63608 0.00002
39 Torsion 4 3 6 11 -72.93133 0.00001
40 Torsion 5 3 2 8 -72.87066 -0.00000
41 Torsion 5 3 2 9 47.73171 0.00001
42 Torsion 5 3 6 7 52.67037 -0.00003
43 Torsion 5 3 6 10 -70.07788 -0.00001
44 Torsion 5 3 6 11 169.35471 -0.00002
45 Torsion 6 3 2 8 48.96508 -0.00000
46 Torsion 6 3 2 9 169.56745 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1478.6
Time prior to 1st pass: 1478.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763820779 -1.32D+03 1.73D-05 1.65D-06 1491.0
4.04D-05 1.80D-06
d= 0,ls=0.0,diis 2 -1037.5763686566 1.34D-05 6.41D-05 1.84D-05 1503.7
1.58D-04 2.06D-05
d= 0,ls=0.0,diis 3 -1037.5761516163 2.17D-04 5.15D-05 2.88D-04 1517.1
1.27D-04 3.23D-04
d= 0,ls=0.0,diis 4 -1037.5763833298 -2.32D-04 8.08D-07 5.97D-08 1529.3
8.97D-07 5.87D-08
d= 0,ls=0.0,diis 5 -1037.5763833671 -3.73D-08 3.80D-07 1.07D-09 1540.5
1.14D-06 1.34D-09
Total DFT energy = -1037.576383367099
One electron energy = -1967.900400703826
Coulomb energy = 726.852504731511
Exchange-Corr. energy = -74.218572221626
Nuclear repulsion energy = 277.690084826841
Numeric. integr. density = 56.999976227817
Total iterative time = 61.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050207D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565129 6 C s 117 0.455317 6 C s
125 0.058729 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050185D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565129 2 C s 39 0.455316 2 C s
47 0.058708 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044535D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455098 3 C s
76 0.064951 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780925D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780832D+00
MO Center= -9.0D-01, -9.9D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515632D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.866010 7 Cl py 153 0.865289 7 Cl pz
155 0.232499 7 Cl py 156 0.232295 7 Cl pz
151 -0.132917 7 Cl px 158 0.037595 7 Cl py
159 0.037366 7 Cl pz 154 -0.035686 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515536D+00
MO Center= -9.0D-01, -9.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.013696 1 Cl px 8 -0.681303 1 Cl py
10 0.272143 1 Cl px 11 -0.182905 1 Cl py
9 -0.156854 1 Cl pz 13 0.043903 1 Cl px
12 -0.042117 1 Cl pz 14 -0.029463 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515193D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.861302 7 Cl pz 152 0.806417 7 Cl py
151 -0.351385 7 Cl px 156 -0.231243 7 Cl pz
155 0.216517 7 Cl py 154 -0.094344 7 Cl px
159 -0.037551 7 Cl pz 158 0.035359 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515097D+00
MO Center= -9.0D-01, -9.5D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195254 1 Cl pz 12 0.320911 1 Cl pz
8 -0.294665 1 Cl py 11 -0.079109 1 Cl py
15 0.052268 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505594D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.172942 7 Cl px 152 0.340042 7 Cl py
154 0.314828 7 Cl px 153 -0.160155 7 Cl pz
155 0.091270 7 Cl py 157 0.050211 7 Cl px
156 -0.042986 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505503D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982766 1 Cl py 7 0.699166 1 Cl px
11 0.263783 1 Cl py 9 0.249813 1 Cl pz
10 0.187663 1 Cl px 12 0.067052 1 Cl pz
14 0.042070 1 Cl py 13 0.029934 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138615D+00
MO Center= -1.6D-02, 2.1D-02, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.396531 1 Cl s 149 0.395818 7 Cl s
4 -0.215317 1 Cl s 148 -0.214913 7 Cl s
43 0.192656 2 C s 121 0.192459 6 C s
72 0.143253 3 C s 6 0.117982 1 Cl s
150 0.117719 7 Cl s 3 -0.115981 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115850D+00
MO Center= 1.1D-01, -1.4D-01, -8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.467098 1 Cl s 149 -0.468074 7 Cl s
4 -0.254062 1 Cl s 148 0.254585 7 Cl s
43 0.159872 2 C s 121 -0.160070 6 C s
6 0.149223 1 Cl s 150 -0.149518 7 Cl s
3 -0.136884 1 Cl s 147 0.137166 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005300D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329893 1 Cl s 149 0.329603 7 Cl s
72 -0.327519 3 C s 4 -0.177566 1 Cl s
148 -0.177405 7 Cl s 43 -0.169231 2 C s
121 -0.169539 6 C s 6 0.119652 1 Cl s
150 0.119529 7 Cl s 68 0.118629 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115099D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315770 2 C s 121 -0.315709 6 C s
5 -0.248217 1 Cl s 149 0.248130 7 Cl s
4 0.133675 1 Cl s 148 -0.133617 7 Cl s
6 -0.108020 1 Cl s 150 0.107933 7 Cl s
39 -0.104514 2 C s 117 0.104475 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268292D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267758 3 C s 43 -0.207503 2 C s
121 -0.207542 6 C s 5 0.160333 1 Cl s
149 0.160280 7 Cl s 76 0.136450 3 C s
122 -0.098620 6 C px 18 -0.094346 1 Cl pz
68 -0.094492 3 C s 45 0.093713 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252259D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183475 2 C px 80 -0.180625 3 C s
193 -0.146547 9 H s 203 -0.146527 10 H s
16 0.130660 1 Cl px 40 0.126225 2 C px
124 -0.116539 6 C pz 123 -0.114379 6 C py
48 0.104538 2 C px 74 -0.096551 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143445D-01
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159327 3 C pz 124 0.142931 6 C pz
18 -0.139402 1 Cl pz 45 -0.139268 2 C py
51 0.139590 2 C s 129 -0.138799 6 C s
160 -0.124007 7 Cl px 161 0.120810 7 Cl py
183 0.119656 8 H s 213 -0.119227 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761723D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206527 1 Cl pz 162 0.197661 7 Cl pz
123 0.158699 6 C py 9 -0.130500 1 Cl pz
73 0.126349 3 C px 46 -0.124956 2 C pz
161 -0.123409 7 Cl py 153 -0.122704 7 Cl pz
6 -0.115720 1 Cl s 127 0.115538 6 C py
Vector 22 Occ=1.000000D+00 E=-6.576388D-01
MO Center= 4.0D-02, -5.4D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250193 1 Cl pz 161 0.247957 7 Cl py
9 -0.156758 1 Cl pz 152 -0.154125 7 Cl py
124 0.140363 6 C pz 160 -0.136049 7 Cl px
46 -0.129019 2 C pz 45 0.125374 2 C py
15 0.114568 1 Cl pz 158 0.112521 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344776D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214563 1 Cl px 44 0.170133 2 C px
122 0.169703 6 C px 73 -0.152893 3 C px
161 0.147334 7 Cl py 48 0.131726 2 C px
7 -0.130472 1 Cl px 160 0.128856 7 Cl px
40 0.112804 2 C px 193 -0.112348 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166175D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250901 7 Cl pz 17 0.204048 1 Cl py
18 -0.167107 1 Cl pz 153 -0.153015 7 Cl pz
74 -0.144616 3 C py 8 -0.123474 1 Cl py
97 -0.120304 4 H s 107 -0.120408 5 H s
159 0.113031 7 Cl pz 165 0.111050 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848433D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199054 7 Cl py 18 0.190871 1 Cl pz
75 0.186664 3 C pz 97 -0.175547 4 H s
107 0.175350 5 H s 51 -0.154093 2 C s
129 0.153720 6 C s 74 -0.145671 3 C py
79 0.140877 3 C pz 71 0.129195 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.588064D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329655 7 Cl pz 16 0.274246 1 Cl px
17 -0.249885 1 Cl py 153 -0.196274 7 Cl pz
165 0.187882 7 Cl pz 161 0.175274 7 Cl py
7 -0.162154 1 Cl px 19 0.160328 1 Cl px
8 0.148019 1 Cl py 159 0.147408 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.466043D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.508878 3 C s 16 -0.352202 1 Cl px
160 0.338599 7 Cl px 7 0.209952 1 Cl px
19 -0.210283 1 Cl px 151 -0.201998 7 Cl px
163 0.200823 7 Cl px 161 0.187967 7 Cl py
17 -0.167743 1 Cl py 13 -0.157770 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.402957D-01
MO Center= 1.9D-02, -3.1D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316845 1 Cl py 162 0.270456 7 Cl pz
8 -0.186579 1 Cl py 20 0.185067 1 Cl py
160 -0.180645 7 Cl px 153 -0.158629 7 Cl pz
165 0.156093 7 Cl pz 16 -0.151679 1 Cl px
14 0.139963 1 Cl py 161 0.130340 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321899D-01
MO Center= 6.9D-02, -9.7D-02, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362321 7 Cl px 17 0.312503 1 Cl py
163 0.218481 7 Cl px 151 -0.215641 7 Cl px
16 0.213472 1 Cl px 20 0.187673 1 Cl py
8 -0.185415 1 Cl py 157 0.162208 7 Cl px
14 0.139269 1 Cl py 19 0.131790 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769667D-01
MO Center= 1.9D-02, 3.9D-03, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600416 6 C s 51 1.580912 2 C s
166 -1.128348 7 Cl s 22 -1.109338 1 Cl s
80 -1.002654 3 C s 125 0.744152 6 C s
47 0.738555 2 C s 54 -0.485988 2 C pz
131 -0.439270 6 C py 21 -0.405466 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.701203D-01
MO Center= -2.5D-02, 6.7D-03, -1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.065202 2 C s 129 1.034300 6 C s
22 1.019829 1 Cl s 166 -0.999148 7 Cl s
54 0.501028 2 C pz 25 0.387011 1 Cl pz
21 0.376534 1 Cl pz 47 -0.366574 2 C s
131 -0.358181 6 C py 125 0.352112 6 C s
Vector 32 Occ=0.000000D+00 E=-1.452864D-01
MO Center= -8.0D-02, 1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.313747 3 C s 76 0.871352 3 C s
185 -0.760394 8 H s 215 -0.762590 11 H s
53 -0.534334 2 C py 205 -0.494401 10 H s
195 -0.491932 9 H s 22 0.436875 1 Cl s
130 0.436610 6 C px 166 0.436123 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193276D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.156702 3 C s 215 1.165628 11 H s
185 1.126217 8 H s 129 -1.118545 6 C s
51 -1.080201 2 C s 109 -0.738738 5 H s
99 -0.690118 4 H s 195 -0.652685 9 H s
205 -0.614716 10 H s 76 0.610485 3 C s
Vector 34 Occ=0.000000D+00 E=-1.189173D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.024288 4 H s 109 -0.991289 5 H s
51 0.834116 2 C s 185 -0.801122 8 H s
129 -0.774268 6 C s 205 0.760793 10 H s
215 0.742074 11 H s 195 -0.729543 9 H s
83 0.691561 3 C pz 98 0.417924 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062407D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.472903 6 C py 195 1.454691 9 H s
205 -1.452794 10 H s 99 1.315647 4 H s
109 -1.318860 5 H s 82 -1.153318 3 C py
54 -1.070969 2 C pz 81 -1.029344 3 C px
52 1.014678 2 C px 22 -0.790981 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773765D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.131046 3 C s 195 1.918937 9 H s
205 1.923061 10 H s 129 -1.733014 6 C s
51 -1.722263 2 C s 99 -1.434740 4 H s
109 -1.434072 5 H s 215 -0.797380 11 H s
185 -0.789306 8 H s 131 -0.772928 6 C py
Vector 37 Occ=0.000000D+00 E=-8.517908D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.685986 3 C s 51 -10.588391 2 C s
129 -10.597253 6 C s 82 -3.020751 3 C py
130 2.930651 6 C px 52 -2.268532 2 C px
76 2.229529 3 C s 81 2.203990 3 C px
53 -2.145255 2 C py 83 -1.937248 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.719048D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.311693 8 H s 215 -2.312309 11 H s
99 1.281891 4 H s 109 -1.281198 5 H s
195 -1.210796 9 H s 205 1.206607 10 H s
132 -1.037720 6 C pz 54 -0.976757 2 C pz
22 -0.815038 1 Cl s 166 0.801642 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.221453D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.287891 2 C s 129 -5.249126 6 C s
130 2.780653 6 C px 53 2.263976 2 C py
52 1.942467 2 C px 83 1.871500 3 C pz
99 1.531159 4 H s 109 -1.528596 5 H s
22 -1.400406 1 Cl s 166 1.392933 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285844D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.573512 3 C s 22 2.474994 1 Cl s
166 2.484106 7 Cl s 129 -1.949886 6 C s
51 -1.931222 2 C s 54 1.534940 2 C pz
82 1.368816 3 C py 131 1.335845 6 C py
25 1.133937 1 Cl pz 81 -1.005829 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201516D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.079435 2 C s 129 -5.070642 6 C s
22 -2.618709 1 Cl s 166 2.585395 7 Cl s
99 -2.391417 4 H s 109 2.393060 5 H s
185 -2.004955 8 H s 215 2.003745 11 H s
131 1.983932 6 C py 52 1.853612 2 C px
Vector 42 Occ=0.000000D+00 E=-3.426377D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.053615 3 C s 166 -1.671283 7 Cl s
22 -1.645705 1 Cl s 51 -1.575152 2 C s
129 -1.440631 6 C s 25 -1.388478 1 Cl pz
167 1.308158 7 Cl px 195 0.940834 9 H s
205 0.937356 10 H s 52 0.798456 2 C px
Vector 43 Occ=0.000000D+00 E=-2.875021D-02
MO Center= -1.8D-01, 2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.670567 3 C s 51 -8.773897 2 C s
129 -8.659988 6 C s 130 3.532456 6 C px
82 -2.560967 3 C py 54 -2.316149 2 C pz
52 -2.166257 2 C px 53 -1.960139 2 C py
81 1.839075 3 C px 76 1.739649 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772645D-02
MO Center= 3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.579463 6 C s 51 10.479927 2 C s
81 4.792883 3 C px 130 3.424730 6 C px
53 3.403538 2 C py 83 2.439199 3 C pz
82 1.898241 3 C py 54 1.609861 2 C pz
25 -1.317854 1 Cl pz 132 -1.247691 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.599674D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.426408 3 C s 51 -1.688578 2 C s
129 -1.685296 6 C s 76 -1.666243 3 C s
166 1.502188 7 Cl s 22 1.482551 1 Cl s
82 -1.318470 3 C py 131 1.202147 6 C py
205 -1.181082 10 H s 195 -1.169873 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232294D-02
MO Center= -1.4D-02, 2.8D-02, 5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.438062 6 C py 52 1.386714 2 C px
81 -1.382574 3 C px 169 -1.321151 7 Cl pz
82 -1.213899 3 C py 23 -1.147091 1 Cl px
24 0.909499 1 Cl py 51 -0.822725 2 C s
132 0.790398 6 C pz 53 -0.679889 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107386D-02
MO Center= -1.1D-01, 7.6D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.397734 2 C s 80 -4.042251 3 C s
53 2.947336 2 C py 132 -2.534081 6 C pz
129 -2.230138 6 C s 22 -2.009980 1 Cl s
166 1.911496 7 Cl s 83 1.826850 3 C pz
109 1.541065 5 H s 54 -1.340662 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.081067D-02
MO Center= -5.1D-02, 1.5D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.959343 3 C s 129 -10.207134 6 C s
51 -8.308213 2 C s 82 -1.971522 3 C py
81 1.841071 3 C px 99 -1.698362 4 H s
205 1.653277 10 H s 195 1.432611 9 H s
130 1.396056 6 C px 184 1.256000 8 H s
Vector 49 Occ=0.000000D+00 E= 6.504763D-03
MO Center= -2.6D-01, 3.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.354552 6 C s 51 14.189968 2 C s
83 4.022307 3 C pz 81 3.752662 3 C px
22 -3.547840 1 Cl s 166 3.559376 7 Cl s
215 2.902615 11 H s 185 -2.845840 8 H s
99 2.558476 4 H s 109 -2.560747 5 H s
Vector 50 Occ=0.000000D+00 E= 7.618390D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.588369 2 C s 129 10.348943 6 C s
80 -8.328256 3 C s 82 3.218331 3 C py
132 -2.760930 6 C pz 185 -2.462106 8 H s
215 -2.428228 11 H s 81 -2.318135 3 C px
83 2.115747 3 C pz 52 2.051423 2 C px
Vector 51 Occ=0.000000D+00 E= 1.164376D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.357260 2 C s 129 -18.362412 6 C s
52 8.455242 2 C px 195 7.445350 9 H s
205 -7.414372 10 H s 22 -7.191121 1 Cl s
166 7.185322 7 Cl s 131 6.945125 6 C py
130 4.584069 6 C px 185 -4.493289 8 H s
Vector 52 Occ=0.000000D+00 E= 1.347004D-02
MO Center= -6.4D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.542730 3 C s 215 3.700592 11 H s
185 3.672749 8 H s 99 -3.495901 4 H s
109 -3.490456 5 H s 129 -2.768787 6 C s
205 -2.650055 10 H s 51 -2.624148 2 C s
195 -2.591756 9 H s 52 -2.518285 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531145D-02
MO Center= 3.9D-01, -6.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.798787 6 C s 51 6.593412 2 C s
185 -4.639558 8 H s 215 -4.145587 11 H s
76 2.933118 3 C s 130 2.115923 6 C px
168 -2.098539 7 Cl py 47 -1.822777 2 C s
125 -1.804908 6 C s 23 1.789323 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.603172D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.326406 2 C s 129 -10.360029 6 C s
81 6.696000 3 C px 99 -5.291711 4 H s
109 5.312338 5 H s 82 4.943329 3 C py
195 -4.222839 9 H s 205 4.068660 10 H s
215 -4.002642 11 H s 53 3.494821 2 C py
Vector 55 Occ=0.000000D+00 E= 3.682129D-02
MO Center= -8.4D-02, 1.2D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.087610 3 C pz 185 7.165385 8 H s
215 -7.163105 11 H s 99 6.772135 4 H s
109 -6.753977 5 H s 53 5.360937 2 C py
132 -4.816684 6 C pz 81 4.042955 3 C px
82 -3.516134 3 C py 130 2.839746 6 C px
Vector 56 Occ=0.000000D+00 E= 3.754142D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.933213 2 C px 51 4.698355 2 C s
129 -4.719607 6 C s 83 -3.684762 3 C pz
132 3.081009 6 C pz 195 3.055181 9 H s
205 -3.026316 10 H s 131 2.936324 6 C py
130 2.707551 6 C px 82 2.557221 3 C py
Vector 57 Occ=0.000000D+00 E= 4.501075D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.602609 3 C s 51 -14.552436 2 C s
129 -14.466976 6 C s 205 6.064413 10 H s
195 6.029348 9 H s 109 -4.664530 5 H s
99 -4.622876 4 H s 53 -4.392868 2 C py
215 -3.434632 11 H s 185 -3.362752 8 H s
Vector 58 Occ=0.000000D+00 E= 4.951519D-02
MO Center= 6.4D-02, -9.1D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.428901 1 Cl s 166 -10.397007 7 Cl s
54 8.326207 2 C pz 82 5.887752 3 C py
81 5.210644 3 C px 131 -5.222187 6 C py
132 4.849370 6 C pz 130 4.327345 6 C px
185 -3.761933 8 H s 215 3.737310 11 H s
Vector 59 Occ=0.000000D+00 E= 7.733981D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.423471 3 C s 129 -21.817103 6 C s
51 -21.473972 2 C s 130 9.634778 6 C px
82 -8.790120 3 C py 54 -7.971074 2 C pz
22 -7.034043 1 Cl s 166 -6.991167 7 Cl s
81 6.504651 3 C px 83 -5.677353 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.203034D-02
MO Center= -8.7D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.473614 6 C s 51 17.964085 2 C s
80 -17.497212 3 C s 166 -14.094866 7 Cl s
22 -14.019352 1 Cl s 131 -5.564809 6 C py
52 4.862325 2 C px 25 -4.356827 1 Cl pz
54 -2.930421 2 C pz 169 2.874216 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.007916D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.560599 2 C s 129 -33.321579 6 C s
81 13.098582 3 C px 130 10.643645 6 C px
53 8.387026 2 C py 52 6.757502 2 C px
82 6.660992 3 C py 22 -6.386364 1 Cl s
166 6.353078 7 Cl s 83 4.641119 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.963610D-02
MO Center= 3.6D-02, -4.2D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.294414 6 C s 51 9.695980 2 C s
52 8.904352 2 C px 131 7.041680 6 C py
215 5.174196 11 H s 185 -5.072098 8 H s
195 5.029435 9 H s 205 -4.991219 10 H s
132 4.474588 6 C pz 83 4.164724 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.069346D-01
MO Center= -5.5D-02, 8.2D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.748858 2 C s 129 32.606478 6 C s
80 -27.917481 3 C s 22 -11.818318 1 Cl s
166 -11.861289 7 Cl s 76 -7.332528 3 C s
185 -4.232423 8 H s 215 -4.176207 11 H s
184 -3.694597 8 H s 214 -3.663048 11 H s
Vector 64 Occ=0.000000D+00 E= 1.471234D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.413543 2 C s 129 -56.108530 6 C s
22 -20.209677 1 Cl s 166 20.276334 7 Cl s
81 9.987010 3 C px 52 8.282617 2 C px
131 8.297980 6 C py 130 6.467264 6 C px
53 5.839509 2 C py 25 -4.979085 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608845D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.695954 3 C s 129 -10.165168 6 C s
22 -9.708695 1 Cl s 51 -9.478141 2 C s
166 -9.466313 7 Cl s 82 -5.429098 3 C py
54 -4.978804 2 C pz 98 -4.967161 4 H s
108 -4.937143 5 H s 76 4.724466 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912812D-01
MO Center= -6.2D-02, 8.4D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.020436 3 C s 80 -9.964079 3 C s
51 6.719661 2 C s 129 6.645097 6 C s
72 -3.071065 3 C s 82 2.978479 3 C py
81 -2.160325 3 C px 83 1.917835 3 C pz
93 -1.640642 3 C dyy 95 -1.641220 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.977770D-01
MO Center= -4.6D-03, 1.1D-02, 4.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.144583 3 C s 166 -4.407595 7 Cl s
22 -4.320007 1 Cl s 82 -2.276365 3 C py
54 -2.224202 2 C pz 81 1.631502 3 C px
76 -1.593542 3 C s 83 -1.491417 3 C pz
130 1.424923 6 C px 132 1.283553 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221923D-01
MO Center= -8.7D-04, 1.4D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.125924 2 C s 125 -5.131911 6 C s
52 -4.511424 2 C px 131 -3.548133 6 C py
205 2.637977 10 H s 195 -2.618157 9 H s
129 2.551081 6 C s 132 -2.217066 6 C pz
51 -2.199286 2 C s 150 2.169208 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257518D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.258461 2 C s 129 -6.129361 6 C s
52 4.219881 2 C px 130 3.660094 6 C px
131 2.355201 6 C py 195 2.360999 9 H s
205 -2.362090 10 H s 150 2.059495 7 Cl s
6 -2.037524 1 Cl s 81 2.000170 3 C px
Vector 70 Occ=0.000000D+00 E= 2.287141D-01
MO Center= -2.9D-02, 4.4D-02, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.009909 3 C s 22 -7.798979 1 Cl s
166 -7.760843 7 Cl s 51 6.697443 2 C s
129 6.573700 6 C s 131 -5.081604 6 C py
52 4.810562 2 C px 76 3.989076 3 C s
214 -3.540751 11 H s 184 -3.509717 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337721D-01
MO Center= -2.2D-01, 1.8D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.102793 3 C pz 82 4.764497 3 C py
51 4.228195 2 C s 131 -4.238416 6 C py
52 -3.891433 2 C px 109 3.706136 5 H s
99 -3.641873 4 H s 195 -3.522979 9 H s
205 2.783695 10 H s 125 2.507596 6 C s
Vector 72 Occ=0.000000D+00 E= 2.340973D-01
MO Center= -1.0D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.660587 6 C s 51 17.182268 2 C s
22 -7.357858 1 Cl s 166 -7.186355 7 Cl s
47 4.857259 2 C s 80 -4.640550 3 C s
125 4.462812 6 C s 204 -3.995104 10 H s
194 -3.761740 9 H s 205 -3.292203 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534129D-01
MO Center= -9.1D-02, 1.3D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.309901 6 C pz 83 -5.130615 3 C pz
52 4.850196 2 C px 51 4.824333 2 C s
129 -4.847600 6 C s 185 -4.793648 8 H s
215 4.809467 11 H s 53 -3.665620 2 C py
125 -3.517713 6 C s 47 3.479976 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627637D-01
MO Center= 1.4D-02, -1.3D-02, 5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.733694 3 C s 51 -15.069351 2 C s
129 -15.056012 6 C s 76 -6.534708 3 C s
47 5.146975 2 C s 125 5.148702 6 C s
130 3.697067 6 C px 82 -2.707996 3 C py
53 -2.484707 2 C py 52 -2.241602 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729651D-01
MO Center= 5.5D-04, -4.2D-04, -5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.135146 6 C s 51 13.005164 2 C s
83 -6.112699 3 C pz 82 5.296198 3 C py
99 -5.291664 4 H s 109 5.282979 5 H s
52 5.048257 2 C px 22 -3.948919 1 Cl s
166 3.947990 7 Cl s 185 -3.933284 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825636D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.591083 3 C s 129 -5.542300 6 C s
51 -5.319896 2 C s 76 -3.379426 3 C s
82 -2.313417 3 C py 6 -1.724125 1 Cl s
81 1.723156 3 C px 150 -1.705155 7 Cl s
83 -1.532215 3 C pz 72 1.362334 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939152D-01
MO Center= -5.3D-02, 7.4D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.143576 2 C s 129 -20.183063 6 C s
52 4.933580 2 C px 81 4.857131 3 C px
166 4.269162 7 Cl s 22 -4.238107 1 Cl s
130 4.036214 6 C px 82 3.155733 3 C py
131 2.662822 6 C py 184 -2.616826 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080037D-01
MO Center= 1.8D-03, 1.3D-03, 9.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.941284 3 C s 51 -8.571372 2 C s
129 -8.501922 6 C s 47 -5.487047 2 C s
125 -5.496625 6 C s 130 2.120229 6 C px
82 -2.042512 3 C py 76 -1.928243 3 C s
54 -1.877649 2 C pz 195 1.852873 9 H s
Vector 79 Occ=0.000000D+00 E= 3.154921D-01
MO Center= -1.0D-01, 1.4D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.478618 2 C s 129 -2.459289 6 C s
52 2.373902 2 C px 205 -1.843399 10 H s
195 1.816447 9 H s 185 -1.750471 8 H s
215 1.753431 11 H s 131 1.501899 6 C py
130 1.391328 6 C px 132 1.343799 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273521D-01
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.877246 2 C s 129 -5.655728 6 C s
82 2.999369 3 C py 81 2.372320 3 C px
109 2.265525 5 H s 99 -2.248191 4 H s
131 -2.172638 6 C py 205 2.037461 10 H s
195 -2.006011 9 H s 83 -1.990049 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.274098D-01
MO Center= 1.6D-02, -1.6D-02, -9.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.608577 1 Cl s 166 8.637098 7 Cl s
80 -5.690770 3 C s 129 -4.498826 6 C s
51 -4.443409 2 C s 131 4.338958 6 C py
52 -4.089873 2 C px 47 -3.208469 2 C s
125 -3.203437 6 C s 195 -2.745276 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403576D-01
MO Center= -1.9D-01, 3.0D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.374507 3 C s 129 -13.364045 6 C s
51 -13.210043 2 C s 166 5.104091 7 Cl s
22 4.618259 1 Cl s 130 2.611502 6 C px
53 -2.052266 2 C py 52 -1.900481 2 C px
109 -1.765682 5 H s 167 -1.696930 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421357D-01
MO Center= -1.9D-01, 2.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.533893 6 C s 47 -6.430262 2 C s
22 5.909497 1 Cl s 166 -5.481794 7 Cl s
82 3.969072 3 C py 81 3.533997 3 C px
131 -3.390445 6 C py 54 2.852122 2 C pz
99 -2.791455 4 H s 109 2.646487 5 H s
Vector 84 Occ=0.000000D+00 E= 3.863173D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.130483 3 C s 129 -7.433936 6 C s
51 -7.322780 2 C s 76 4.290648 3 C s
22 -3.927339 1 Cl s 166 -3.915659 7 Cl s
205 2.845171 10 H s 195 2.810518 9 H s
82 -2.630866 3 C py 54 -2.540927 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902133D-01
MO Center= -5.4D-01, 7.8D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.205342 6 C s 47 7.120749 2 C s
51 4.193786 2 C s 129 -4.078213 6 C s
204 3.995757 10 H s 194 -3.956933 9 H s
6 -2.660827 1 Cl s 150 2.646980 7 Cl s
132 -2.431718 6 C pz 52 -2.325714 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950769D-01
MO Center= 1.7D-02, -1.0D-02, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.612043 3 C s 129 -9.268838 6 C s
51 -9.205472 2 C s 47 -6.705552 2 C s
125 -6.737293 6 C s 76 4.542601 3 C s
130 3.339745 6 C px 166 3.112257 7 Cl s
22 3.068728 1 Cl s 53 -2.953662 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005430D-01
MO Center= -7.7D-02, 8.5D-02, 6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.285052 1 Cl s 166 -5.252596 7 Cl s
47 -4.419409 2 C s 125 4.352819 6 C s
131 -3.943217 6 C py 6 -3.062222 1 Cl s
150 3.037950 7 Cl s 52 -2.853035 2 C px
54 2.767112 2 C pz 194 -2.256522 9 H s
Vector 88 Occ=0.000000D+00 E= 4.076725D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.489092 3 C s 47 -3.296120 2 C s
125 -3.289080 6 C s 76 -2.974983 3 C s
78 -2.648705 3 C py 99 -2.630923 4 H s
109 -2.620933 5 H s 77 1.935137 3 C px
214 1.712230 11 H s 79 -1.701060 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.272729D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.517922 6 C s 51 6.404641 2 C s
52 5.060326 2 C px 131 5.053084 6 C py
82 -4.213109 3 C py 98 3.943037 4 H s
108 -3.960487 5 H s 83 3.180620 3 C pz
79 3.000604 3 C pz 81 -2.956551 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291717D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.224459 1 Cl s 166 8.239131 7 Cl s
47 6.106995 2 C s 125 6.080048 6 C s
80 -5.025097 3 C s 6 -3.827047 1 Cl s
150 -3.791911 7 Cl s 54 2.835574 2 C pz
82 2.727113 3 C py 131 2.439711 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323874D-01
MO Center= 9.8D-02, -1.3D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.161104 3 C s 51 15.392932 2 C s
129 15.392397 6 C s 47 6.781256 2 C s
125 6.742114 6 C s 6 -5.462024 1 Cl s
150 -5.473296 7 Cl s 76 -5.425596 3 C s
184 -3.416527 8 H s 214 -3.408701 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668015D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.595503 6 C s 47 6.505288 2 C s
6 5.279930 1 Cl s 150 -5.284282 7 Cl s
77 5.091845 3 C px 51 -4.708839 2 C s
130 -4.671347 6 C px 129 4.491334 6 C s
83 -4.351217 3 C pz 22 -4.256891 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.779987D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.726148 3 C s 76 19.662245 3 C s
51 -16.220788 2 C s 129 -14.997537 6 C s
47 -8.297748 2 C s 125 -7.828050 6 C s
108 -6.769561 5 H s 98 -6.659503 4 H s
72 -4.158279 3 C s 82 -4.053921 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832303D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.844271 6 C s 51 35.314058 2 C s
22 -10.204615 1 Cl s 166 10.032434 7 Cl s
125 -9.811723 6 C s 47 9.531510 2 C s
52 8.079480 2 C px 184 -6.615567 8 H s
214 6.580604 11 H s 82 5.630192 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123371D-01
MO Center= -1.2D-01, 1.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.061334 6 C s 51 -11.651996 2 C s
166 11.520879 7 Cl s 22 11.397319 1 Cl s
80 -8.864877 3 C s 54 3.822789 2 C pz
131 3.707839 6 C py 214 3.532935 11 H s
184 3.498597 8 H s 150 -2.978735 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240916D-01
MO Center= -4.1D-01, 5.5D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.606900 2 C s 129 -20.298624 6 C s
47 -10.398392 2 C s 125 10.405265 6 C s
22 -5.786516 1 Cl s 166 5.658053 7 Cl s
81 5.139847 3 C px 77 -4.205496 3 C px
130 3.828092 6 C px 53 3.296665 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469272D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.922358 3 C s 126 2.716560 6 C px
47 -2.654692 2 C s 125 -2.653053 6 C s
150 -2.240780 7 Cl s 6 -2.205313 1 Cl s
50 -1.951724 2 C pz 72 -1.944586 3 C s
49 -1.795200 2 C py 98 -1.743778 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552112D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.540178 6 C s 51 17.243702 2 C s
22 -7.866818 1 Cl s 166 7.832261 7 Cl s
81 3.142991 3 C px 79 -2.569848 3 C pz
83 2.414856 3 C pz 6 2.372752 1 Cl s
150 -2.366166 7 Cl s 53 2.292968 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670976D-01
MO Center= -1.2D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.448243 3 C s 51 -18.402074 2 C s
129 -18.236471 6 C s 76 -10.632070 3 C s
82 -3.584132 3 C py 130 3.511020 6 C px
125 3.189138 6 C s 47 3.093710 2 C s
81 2.600571 3 C px 72 2.405187 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915352D-01
MO Center= -5.8D-02, 6.6D-02, 3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.922954 2 C s 129 -4.659149 6 C s
47 -3.418426 2 C s 125 3.365322 6 C s
79 -2.235021 3 C pz 52 1.885349 2 C px
131 1.540709 6 C py 22 -1.436771 1 Cl s
166 1.409879 7 Cl s 127 -1.298897 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231100D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.252972 2 C s 129 -5.187932 6 C s
47 -2.461100 2 C s 125 2.375654 6 C s
48 -2.048121 2 C px 150 1.502369 7 Cl s
6 -1.454633 1 Cl s 43 1.428454 2 C s
121 -1.408167 6 C s 127 -1.402234 6 C py
Vector 102 Occ=0.000000D+00 E= 6.390048D-01
MO Center= -3.3D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.504648 3 C s 125 -9.535935 6 C s
47 -9.486912 2 C s 51 8.047114 2 C s
129 8.072371 6 C s 80 -7.394620 3 C s
6 3.868350 1 Cl s 150 3.871642 7 Cl s
72 -3.616849 3 C s 22 -3.365959 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803237D-01
MO Center= 4.9D-02, -6.9D-02, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.551393 2 C s 129 -11.542402 6 C s
47 -10.400083 2 C s 125 10.368243 6 C s
6 6.629161 1 Cl s 150 -6.611852 7 Cl s
22 -4.253776 1 Cl s 166 4.259246 7 Cl s
43 2.654526 2 C s 121 -2.646561 6 C s
Vector 104 Occ=0.000000D+00 E= 6.988230D-01
MO Center= 3.4D-02, -4.4D-02, -2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.220514 3 C s 6 -6.728143 1 Cl s
150 -6.741550 7 Cl s 72 -4.800741 3 C s
51 -4.455350 2 C s 129 -4.463199 6 C s
47 -3.982618 2 C s 125 -3.954398 6 C s
22 3.664647 1 Cl s 166 3.670139 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852668D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.699725 6 C s 47 5.655763 2 C s
6 -4.705956 1 Cl s 150 4.698036 7 Cl s
83 -3.097726 3 C pz 126 2.230477 6 C px
82 2.186816 3 C py 48 2.146652 2 C px
49 2.108461 2 C py 127 2.000614 6 C py
Vector 106 Occ=0.000000D+00 E= 8.082606D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.372406 3 C s 47 -6.139315 2 C s
125 -6.032946 6 C s 78 -2.519938 3 C py
126 2.183793 6 C px 77 1.843728 3 C px
79 -1.627669 3 C pz 52 1.615558 2 C px
6 1.553837 1 Cl s 150 1.466482 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.367260D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.037177 6 C s 51 5.986412 2 C s
125 -5.713276 6 C s 47 5.676213 2 C s
6 -3.442694 1 Cl s 150 3.417360 7 Cl s
52 2.736057 2 C px 184 -1.893967 8 H s
214 1.900830 11 H s 131 1.748931 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438805D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.250234 3 C s 125 -5.451694 6 C s
47 -5.369353 2 C s 150 2.728473 7 Cl s
6 2.668308 1 Cl s 51 2.440510 2 C s
72 -2.372597 3 C s 78 -2.299368 3 C py
129 2.303059 6 C s 48 -2.217329 2 C px
Vector 109 Occ=0.000000D+00 E= 8.683686D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.790912 2 C px 127 3.607363 6 C py
125 -3.189482 6 C s 47 3.162992 2 C s
129 -2.942389 6 C s 51 2.923524 2 C s
77 -2.294002 3 C px 193 2.254981 9 H s
203 -2.258680 10 H s 78 -2.176265 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891515D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.609490 3 C s 47 -3.582646 2 C s
125 -3.594943 6 C s 76 3.337630 3 C s
51 -2.789102 2 C s 129 -2.731663 6 C s
128 1.951586 6 C pz 49 1.933699 2 C py
72 -1.621815 3 C s 22 -1.375801 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.493638D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.798420 6 C s 6 3.769136 1 Cl s
47 -3.786823 2 C s 150 3.773116 7 Cl s
128 -2.428931 6 C pz 50 2.047248 2 C pz
121 1.395524 6 C s 43 1.388444 2 C s
78 1.379489 3 C py 61 1.346858 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.659071D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.732664 6 C py 47 3.593948 2 C s
125 -3.569242 6 C s 48 3.069768 2 C px
51 2.929709 2 C s 129 -2.938678 6 C s
6 -2.783666 1 Cl s 150 2.775600 7 Cl s
77 -2.145169 3 C px 50 -2.131721 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.870448D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.143242 6 C s 51 3.109130 2 C s
77 2.486456 3 C px 128 2.364558 6 C pz
22 -2.107406 1 Cl s 78 2.114279 3 C py
166 2.106799 7 Cl s 50 1.860368 2 C pz
183 -1.662974 8 H s 213 1.653446 11 H s
Vector 114 Occ=0.000000D+00 E= 9.978005D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.736188 6 C s 51 7.689413 2 C s
79 -5.935562 3 C pz 128 3.988592 6 C pz
78 3.478185 3 C py 49 -2.653319 2 C py
81 2.636020 3 C px 50 2.545051 2 C pz
98 -2.521939 4 H s 108 2.503581 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004101D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.137901 3 C s 125 4.782864 6 C s
47 4.748688 2 C s 6 -3.559519 1 Cl s
150 -3.566862 7 Cl s 76 -2.169082 3 C s
121 -1.864756 6 C s 43 -1.848179 2 C s
61 -1.830516 2 C dxx 127 -1.637490 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014549D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.122959 2 C s 129 6.106209 6 C s
76 -5.806774 3 C s 80 -5.779149 3 C s
47 5.013352 2 C s 125 4.987039 6 C s
78 2.414515 3 C py 22 -2.132860 1 Cl s
48 2.133368 2 C px 166 -2.126074 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076410D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.223335 6 C s 47 6.151037 2 C s
80 -4.053313 3 C s 76 -3.857468 3 C s
126 -2.914256 6 C px 50 2.886366 2 C pz
22 2.156651 1 Cl s 166 2.133354 7 Cl s
72 -1.842331 3 C s 61 -1.743953 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080433D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.608213 2 C s 125 -6.576065 6 C s
77 2.596667 3 C px 51 2.374711 2 C s
129 -2.364486 6 C s 126 2.312648 6 C px
65 2.233768 2 C dyz 131 2.099853 6 C py
52 1.977615 2 C px 48 1.959630 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099080D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.453776 2 C s 125 -7.420380 6 C s
43 -3.015176 2 C s 121 3.009182 6 C s
131 2.591464 6 C py 48 2.529973 2 C px
64 -2.510019 2 C dyy 52 2.405630 2 C px
126 2.117812 6 C px 204 -2.120496 10 H s
Vector 120 Occ=0.000000D+00 E= 1.113953D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.738831 3 C s 126 3.404486 6 C px
95 2.943590 3 C dzz 22 -2.620898 1 Cl s
166 -2.624841 7 Cl s 49 -2.605393 2 C py
93 2.261158 3 C dyy 90 2.161244 3 C dxx
50 -1.965184 2 C pz 97 -1.780792 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119950D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.797170 3 C s 78 -3.203850 3 C py
76 2.685801 3 C s 77 2.335992 3 C px
63 -2.321702 2 C dxz 79 -2.068705 3 C pz
139 -1.936345 6 C dxx 150 -1.891455 7 Cl s
6 -1.870387 1 Cl s 43 -1.855183 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141840D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.895319 2 C s 129 -7.855087 6 C s
6 -3.441152 1 Cl s 150 3.428328 7 Cl s
126 -3.347525 6 C px 50 -2.890892 2 C pz
49 -1.976942 2 C py 130 1.933164 6 C px
83 1.857008 3 C pz 79 -1.725870 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.198357D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.765002 2 C s 129 -5.663068 6 C s
79 -2.371762 3 C pz 125 -1.991151 6 C s
47 1.749546 2 C s 77 -1.573229 3 C px
81 1.505480 3 C px 48 1.481435 2 C px
203 -1.372875 10 H s 126 1.355992 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205428D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.833539 3 C s 47 5.326546 2 C s
125 5.241624 6 C s 129 -3.816712 6 C s
51 -3.680958 2 C s 61 -3.585897 2 C dxx
43 -3.383117 2 C s 121 -3.307748 6 C s
139 -3.203900 6 C dxx 94 2.913760 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213040D+00
MO Center= -4.9D-01, 6.7D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.146853 6 C s 51 5.069700 2 C s
77 3.580270 3 C px 48 2.363234 2 C px
126 2.215580 6 C px 6 -2.202973 1 Cl s
150 2.196391 7 Cl s 63 2.173777 2 C dxz
47 1.900663 2 C s 139 -1.873875 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275474D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.796654 3 C s 76 3.306036 3 C s
125 -2.941304 6 C s 98 -2.690559 4 H s
47 -2.311140 2 C s 126 2.246999 6 C px
140 2.132517 6 C dxy 166 -2.134048 7 Cl s
108 -2.092520 5 H s 22 -2.009561 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276107D+00
MO Center= -7.2D-01, 8.6D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.354972 2 C s 108 3.111465 5 H s
125 -2.806755 6 C s 98 -2.587089 4 H s
82 2.547721 3 C py 79 -2.086945 3 C pz
81 2.068598 3 C px 43 -2.000134 2 C s
62 -1.953896 2 C dxy 6 -1.688274 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278690D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.364534 6 C s 51 5.297509 2 C s
214 -3.037873 11 H s 184 -3.007577 8 H s
213 -2.448326 11 H s 183 -2.428403 8 H s
166 -2.189000 7 Cl s 22 -2.133619 1 Cl s
128 -1.900749 6 C pz 190 -1.871572 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315498D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.948061 6 C s 51 14.552176 2 C s
47 -9.510232 2 C s 125 9.536047 6 C s
52 4.122939 2 C px 166 3.702555 7 Cl s
22 -3.639870 1 Cl s 130 3.622996 6 C px
49 -3.514807 2 C py 121 -3.477500 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318426D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.998779 3 C s 51 -13.934939 2 C s
129 -13.510203 6 C s 72 3.249229 3 C s
43 -2.540365 2 C s 121 -2.436327 6 C s
76 -2.236517 3 C s 93 2.194459 3 C dyy
130 2.045781 6 C px 22 2.019839 1 Cl s
Vector 131 Occ=0.000000D+00 E= 1.348042D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.521635 2 C s 129 -8.502641 6 C s
47 6.729186 2 C s 125 -6.749047 6 C s
22 -3.178642 1 Cl s 166 3.185680 7 Cl s
97 2.897523 4 H s 107 -2.882316 5 H s
79 2.135485 3 C pz 194 -2.107276 9 H s
Vector 132 Occ=0.000000D+00 E= 1.376988D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.843388 3 C s 47 -12.525604 2 C s
125 -12.515439 6 C s 80 8.376120 3 C s
72 -8.088990 3 C s 95 -6.245424 3 C dzz
93 -6.156620 3 C dyy 90 -5.779947 3 C dxx
43 3.742010 2 C s 51 -3.750692 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409900D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.947576 3 C s 47 3.335064 2 C s
125 3.177045 6 C s 64 -2.652090 2 C dyy
93 -2.245306 3 C dyy 141 2.245037 6 C dxz
92 2.227971 3 C dxz 94 -2.121069 3 C dyz
6 -2.024685 1 Cl s 150 -1.997847 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412541D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.396278 6 C s 51 14.321658 2 C s
22 -3.864190 1 Cl s 166 3.865757 7 Cl s
107 3.377173 5 H s 97 -3.352120 4 H s
125 -3.163474 6 C s 47 3.058670 2 C s
214 2.922777 11 H s 184 -2.881758 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458549D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.379422 3 C s 76 7.909423 3 C s
51 6.504105 2 C s 129 6.394710 6 C s
95 -3.066332 3 C dzz 72 -2.987319 3 C s
64 2.846532 2 C dyy 43 2.752755 2 C s
141 -2.754818 6 C dxz 121 2.700071 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473378D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.682109 2 C s 125 -8.614435 6 C s
61 -4.224837 2 C dxx 43 -3.394337 2 C s
121 3.405977 6 C s 193 3.356654 9 H s
203 -3.365924 10 H s 6 3.075497 1 Cl s
142 3.074139 6 C dyy 150 -3.082780 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.500801D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.388389 3 C s 80 -8.984681 3 C s
72 -6.399610 3 C s 125 -5.884163 6 C s
47 -5.797282 2 C s 93 -4.037912 3 C dyy
95 -3.840746 3 C dzz 78 -3.739531 3 C py
97 3.581719 4 H s 107 3.590862 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623695D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.224129 1 Cl s 150 12.265786 7 Cl s
22 -7.811093 1 Cl s 166 -7.826753 7 Cl s
80 4.627459 3 C s 51 4.220257 2 C s
129 4.234490 6 C s 37 -3.828190 1 Cl dzz
179 -3.798914 7 Cl dyy 181 -3.781740 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651687D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.832688 1 Cl s 150 -11.784058 7 Cl s
47 -5.513989 2 C s 125 5.519362 6 C s
22 -5.135775 1 Cl s 166 5.106752 7 Cl s
51 4.421498 2 C s 129 -4.384919 6 C s
37 -3.579829 1 Cl dzz 179 3.538892 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113202D+00
MO Center= 2.9D-01, -2.9D-01, -1.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.424161 1 Cl py 125 -1.348337 6 C s
47 1.281476 2 C s 14 -1.261694 1 Cl py
162 -1.225105 7 Cl pz 159 1.091289 7 Cl pz
160 0.978751 7 Cl px 215 -0.936163 11 H s
20 -0.922478 1 Cl py 157 -0.861483 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115924D+00
MO Center= 1.0D-01, -2.4D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.917093 3 C s 17 -1.395255 1 Cl py
162 -1.278685 7 Cl pz 14 1.228284 1 Cl py
76 1.215563 3 C s 159 1.110817 7 Cl pz
16 0.850276 1 Cl px 20 0.834460 1 Cl py
185 -0.833928 8 H s 165 0.815791 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152685D+00
MO Center= 1.8D-01, -2.8D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.718960 3 C s 166 -2.497149 7 Cl s
22 -2.430290 1 Cl s 76 -1.600231 3 C s
54 -1.212556 2 C pz 160 -1.127845 7 Cl px
82 -0.991411 3 C py 157 0.980573 7 Cl px
16 0.914922 1 Cl px 72 0.879144 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154282D+00
MO Center= 2.4D-01, -2.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.935554 2 C s 129 -2.926735 6 C s
16 -1.450210 1 Cl px 185 -1.408508 8 H s
215 1.391962 11 H s 13 1.252249 1 Cl px
22 -1.181802 1 Cl s 161 -1.125351 7 Cl py
166 1.073747 7 Cl s 158 0.976158 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181564D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.317398 3 C s 129 -1.986218 6 C s
51 -1.975843 2 C s 22 -1.138561 1 Cl s
166 -1.143517 7 Cl s 125 -0.967217 6 C s
16 0.955702 1 Cl px 47 -0.937182 2 C s
76 -0.839349 3 C s 195 0.812360 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202225D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.189901 2 C s 129 -2.145972 6 C s
83 -1.263964 3 C pz 82 1.195069 3 C py
125 0.972134 6 C s 47 -0.943774 2 C s
99 -0.900905 4 H s 109 0.904271 5 H s
108 0.866407 5 H s 98 -0.860995 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229283D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.759468 6 C s 47 2.737475 2 C s
6 -1.119638 1 Cl s 150 1.110437 7 Cl s
43 -1.001744 2 C s 121 1.002546 6 C s
27 -0.913301 1 Cl dxy 171 0.870940 7 Cl dxy
61 -0.810403 2 C dxx 172 0.813698 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235762D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.367847 1 Cl pz 125 1.321816 6 C s
76 -1.307240 3 C s 47 1.273410 2 C s
161 1.191023 7 Cl py 15 -0.998675 1 Cl pz
158 -0.879486 7 Cl py 72 0.783525 3 C s
162 -0.704224 7 Cl pz 21 -0.688824 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245786D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.360409 3 C s 76 8.031665 3 C s
47 -4.217922 2 C s 125 -4.167250 6 C s
51 -3.943190 2 C s 129 -3.961451 6 C s
72 -2.304938 3 C s 93 -1.331792 3 C dyy
126 1.292778 6 C px 95 -1.245502 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285250D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.986734 2 C s 129 -2.978697 6 C s
22 -1.736546 1 Cl s 166 1.729993 7 Cl s
131 1.357099 6 C py 18 1.346393 1 Cl pz
52 1.117105 2 C px 15 -0.988689 1 Cl pz
174 0.857834 7 Cl dyz 161 -0.849080 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321206D+00
MO Center= 1.1D-01, -1.4D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.436905 2 C s 129 -2.437812 6 C s
82 1.143900 3 C py 83 -1.143814 3 C pz
125 1.137115 6 C s 47 -1.119874 2 C s
99 -0.947280 4 H s 109 0.950224 5 H s
30 0.926901 1 Cl dyz 183 0.844889 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353596D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.261191 6 C s 51 3.169447 2 C s
52 1.993178 2 C px 132 1.451270 6 C pz
131 1.240578 6 C py 215 1.133651 11 H s
185 -1.125738 8 H s 214 1.065805 11 H s
184 -1.050230 8 H s 28 1.018169 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361960D+00
MO Center= 1.2D-01, -1.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.691692 3 C s 80 2.802018 3 C s
51 -2.635315 2 C s 129 -2.559072 6 C s
72 -2.260354 3 C s 47 -2.136374 2 C s
125 -2.123179 6 C s 78 -1.632293 3 C py
95 -1.410300 3 C dzz 93 -1.328751 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408176D+00
MO Center= 4.4D-02, -5.7D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.944528 3 C s 51 -3.600420 2 C s
129 -3.583248 6 C s 76 -1.632753 3 C s
125 1.517078 6 C s 47 1.492930 2 C s
6 -1.258124 1 Cl s 150 -1.257465 7 Cl s
34 -1.007084 1 Cl dxz 28 0.987605 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529184D+00
MO Center= 4.8D-02, -5.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 -4.175664 7 Cl s 6 4.154382 1 Cl s
51 -2.973883 2 C s 129 2.968367 6 C s
47 -2.861806 2 C s 125 2.843154 6 C s
50 1.831693 2 C pz 127 -1.428101 6 C py
185 1.426821 8 H s 215 -1.427521 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542153D+00
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.557061 1 Cl s 150 4.554513 7 Cl s
76 -3.687067 3 C s 51 -2.907127 2 C s
129 -2.901543 6 C s 50 1.791323 2 C pz
22 1.431214 1 Cl s 166 1.430985 7 Cl s
127 1.369872 6 C py 35 -1.240218 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589554D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.533559 2 C s 125 -4.518071 6 C s
6 -2.853155 1 Cl s 150 2.833592 7 Cl s
213 2.401376 11 H s 183 -2.371803 8 H s
78 1.444235 3 C py 79 -1.331566 3 C pz
193 -1.295155 9 H s 203 1.183988 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603729D+00
MO Center= -2.1D-01, 2.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.537120 3 C s 203 3.086529 10 H s
193 3.054541 9 H s 80 -1.761319 3 C s
48 1.418140 2 C px 72 -1.179291 3 C s
199 1.114319 9 H px 52 -1.096763 2 C px
125 -1.099326 6 C s 127 -1.049016 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658016D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.409523 3 C s 51 -5.689126 2 C s
129 -5.676523 6 C s 76 -4.953268 3 C s
97 3.110620 4 H s 107 3.113598 5 H s
47 3.041062 2 C s 125 3.049326 6 C s
183 -2.525611 8 H s 213 -2.526578 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711229D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.646927 2 C s 129 -6.640209 6 C s
125 -2.737787 6 C s 193 2.726856 9 H s
203 -2.713079 10 H s 47 2.698870 2 C s
48 2.350118 2 C px 107 2.292126 5 H s
97 -2.277604 4 H s 22 -2.016890 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770213D+00
MO Center= -4.1D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.629385 6 C s 47 -2.183211 2 C s
51 2.182391 2 C s 183 2.030614 8 H s
213 1.859798 11 H s 125 -1.836499 6 C s
97 1.460842 4 H s 107 1.354140 5 H s
80 1.339577 3 C s 203 1.319533 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772634D+00
MO Center= -3.4D-01, 4.2D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.970098 2 C s 129 -2.649366 6 C s
125 -2.379268 6 C s 47 2.090887 2 C s
6 -1.965914 1 Cl s 150 1.960632 7 Cl s
48 1.330098 2 C px 79 -1.317883 3 C pz
213 1.307927 11 H s 183 -1.048942 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793307D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.206242 2 C s 129 -3.197940 6 C s
193 3.123500 9 H s 203 -3.128177 10 H s
48 2.951101 2 C px 97 2.648899 4 H s
107 -2.625359 5 H s 127 2.480161 6 C py
47 2.361014 2 C s 125 -2.360541 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900746D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.261921 3 C s 193 -2.061861 9 H s
203 -2.068099 10 H s 47 1.984416 2 C s
125 1.982466 6 C s 51 -1.522469 2 C s
129 -1.527820 6 C s 213 -0.736147 11 H s
183 -0.724304 8 H s 98 -0.668013 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061681D+00
MO Center= -2.9D-01, 4.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.213760 11 H s 183 2.189378 8 H s
76 -1.800874 3 C s 128 1.225716 6 C pz
141 1.055880 6 C dxz 129 1.016086 6 C s
51 0.988914 2 C s 49 0.921579 2 C py
62 0.857751 2 C dxy 64 -0.814377 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066009D+00
MO Center= -3.9D-01, 5.0D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.075293 9 H s 97 2.060563 4 H s
203 2.068591 10 H s 107 -2.056075 5 H s
79 1.936132 3 C pz 48 -1.469791 2 C px
125 1.429069 6 C s 47 -1.403865 2 C s
128 -1.379322 6 C pz 52 1.275273 2 C px
Vector 166 Occ=0.000000D+00 E= 3.133358D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.086256 3 C s 125 -3.596435 6 C s
47 -3.575708 2 C s 80 3.252306 3 C s
51 -2.019057 2 C s 129 -1.990568 6 C s
78 -1.557919 3 C py 107 1.503182 5 H s
97 1.493938 4 H s 126 1.353892 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147450D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.571599 2 C pz 47 1.460665 2 C s
125 -1.415183 6 C s 77 1.303110 3 C px
126 1.204237 6 C px 82 -1.113762 3 C py
81 -1.027725 3 C px 128 0.964205 6 C pz
78 0.949011 3 C py 131 0.915343 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173553D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.853225 6 C py 77 -1.455132 3 C px
18 -1.419249 1 Cl pz 50 -1.368204 2 C pz
79 -1.348946 3 C pz 49 -1.295349 2 C py
97 -1.299303 4 H s 107 1.290069 5 H s
6 -1.279211 1 Cl s 150 1.273652 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195645D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.771245 3 C s 129 -2.136388 6 C s
51 -2.124968 2 C s 50 -1.734188 2 C pz
80 1.616156 3 C s 46 -1.551009 2 C pz
18 -1.426010 1 Cl pz 124 1.247806 6 C pz
121 -1.206541 6 C s 43 -1.186055 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254796D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.107115 2 C s 125 -4.080790 6 C s
203 -2.594753 10 H s 193 2.581097 9 H s
43 -2.563377 2 C s 121 2.556013 6 C s
61 -2.142175 2 C dxx 183 2.022407 8 H s
213 -2.004722 11 H s 126 1.876748 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275835D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.073826 3 C s 125 -2.374061 6 C s
47 -2.305241 2 C s 129 2.075937 6 C s
51 2.044477 2 C s 80 -1.952641 3 C s
78 -1.475855 3 C py 193 1.345514 9 H s
203 1.310939 10 H s 62 -1.209341 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306920D+00
MO Center= -3.9D-01, 4.8D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.824573 3 C s 51 -3.116199 2 C s
129 -2.947681 6 C s 126 -1.315289 6 C px
72 -1.099803 3 C s 62 1.068839 2 C dxy
94 -1.001856 3 C dyz 48 0.968668 2 C px
76 -0.889164 3 C s 90 -0.878614 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310224D+00
MO Center= -2.4D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.358894 6 C s 51 -2.103508 2 C s
47 1.857691 2 C s 125 -1.855434 6 C s
43 -1.020738 2 C s 121 0.995898 6 C s
65 0.981235 2 C dyz 137 0.919888 6 C dyz
140 0.884737 6 C dxy 144 0.868148 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348765D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.982125 2 C s 129 -3.954767 6 C s
79 -2.188227 3 C pz 49 -1.600061 2 C py
62 -1.576474 2 C dxy 183 -1.444951 8 H s
213 1.436435 11 H s 78 1.291959 3 C py
193 -1.226237 9 H s 203 1.229698 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391519D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.115690 2 C s 129 -4.082703 6 C s
77 -3.498171 3 C px 125 2.896523 6 C s
47 -2.833452 2 C s 81 2.020475 3 C px
79 -1.863989 3 C pz 49 -1.651928 2 C py
193 1.617041 9 H s 203 -1.554091 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394711D+00
MO Center= -4.5D-01, 6.7D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.912837 6 C s 51 2.805839 2 C s
213 2.552790 11 H s 183 -2.430354 8 H s
107 1.857306 5 H s 48 1.809909 2 C px
128 1.790225 6 C pz 97 -1.769586 4 H s
78 1.750416 3 C py 124 1.704793 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.397005D+00
MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.224531 8 H s 213 2.104871 11 H s
80 1.950854 3 C s 72 -1.665964 3 C s
49 1.630766 2 C py 92 -1.594569 3 C dxz
97 1.590732 4 H s 129 -1.555009 6 C s
51 -1.535836 2 C s 107 1.520249 5 H s
Vector 178 Occ=0.000000D+00 E= 3.412589D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.132672 3 C s 47 -1.824822 2 C s
80 1.815312 3 C s 125 -1.721731 6 C s
94 1.565082 3 C dyz 126 1.524457 6 C px
92 1.491307 3 C dxz 50 -1.149002 2 C pz
65 -1.117980 2 C dyz 78 -1.094607 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488406D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.618538 3 C s 72 2.511653 3 C s
97 -2.475354 4 H s 107 -2.458903 5 H s
47 -2.169863 2 C s 125 -2.155751 6 C s
126 1.910613 6 C px 92 -1.810733 3 C dxz
93 1.776684 3 C dyy 193 -1.697354 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503248D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.768014 3 C dxy 85 -1.402464 3 C dxy
80 1.287659 3 C s 63 1.232905 2 C dxz
140 1.049148 6 C dxy 92 0.916208 3 C dxz
97 0.906787 4 H s 94 -0.894478 3 C dyz
107 0.881550 5 H s 88 0.799717 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556386D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.587124 4 H s 107 -3.593557 5 H s
51 3.515620 2 C s 129 -3.515513 6 C s
75 2.391468 3 C pz 47 -2.363597 2 C s
125 2.368722 6 C s 92 -2.090801 3 C dxz
93 -1.873821 3 C dyy 79 1.858292 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578564D+00
MO Center= -2.6D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.651045 2 C s 129 -2.602172 6 C s
47 -2.027615 2 C s 125 1.831108 6 C s
63 -1.655815 2 C dxz 143 1.525821 6 C dyz
203 -1.491488 10 H s 141 1.357829 6 C dxz
140 1.237049 6 C dxy 183 1.093099 8 H s
Vector 183 Occ=0.000000D+00 E= 3.584314D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.770683 9 H s 203 2.549999 10 H s
95 -2.414529 3 C dzz 76 2.174037 3 C s
61 -2.067046 2 C dxx 94 1.964861 3 C dyz
72 -1.890313 3 C s 213 -1.834403 11 H s
183 -1.675689 8 H s 141 -1.578439 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677570D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.495012 3 C s 51 -4.759018 2 C s
129 -4.729135 6 C s 98 -1.143282 4 H s
108 -1.139922 5 H s 122 -1.089967 6 C px
130 1.001056 6 C px 91 -0.986193 3 C dxy
203 0.943323 10 H s 193 0.924183 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715927D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.136283 6 C s 51 2.121913 2 C s
48 1.250135 2 C px 52 1.215248 2 C px
125 -1.167419 6 C s 47 1.157938 2 C s
128 1.095923 6 C pz 6 -0.982832 1 Cl s
150 0.981516 7 Cl s 79 -0.969611 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770621D+00
MO Center= -2.3D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.088959 3 C s 129 -1.850604 6 C s
51 -1.824364 2 C s 76 1.711166 3 C s
125 -0.953471 6 C s 47 -0.942990 2 C s
57 -0.582789 2 C dxz 48 -0.575738 2 C px
166 0.563758 7 Cl s 22 0.558311 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779551D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.875681 2 C s 125 -0.859692 6 C s
141 -0.689811 6 C dxz 51 -0.681026 2 C s
129 0.681364 6 C s 62 0.637656 2 C dxy
79 -0.532886 3 C pz 140 -0.505297 6 C dxy
213 -0.504370 11 H s 183 0.501563 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826074D+00
MO Center= -6.0D-01, 8.5D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.711640 3 C s 129 -2.794631 6 C s
51 -2.775118 2 C s 76 -1.714750 3 C s
97 -1.185553 4 H s 78 1.178800 3 C py
107 -1.181340 5 H s 72 1.091825 3 C s
108 -0.988046 5 H s 98 -0.976138 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844368D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.352165 3 C pz 193 -1.223476 9 H s
203 1.222749 10 H s 98 1.063188 4 H s
79 1.044606 3 C pz 108 -1.044644 5 H s
78 -1.019631 3 C py 61 0.973543 2 C dxx
43 0.899689 2 C s 121 -0.901715 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879733D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.180756 3 C s 129 -1.940031 6 C s
51 -1.913857 2 C s 82 -0.669862 3 C py
97 -0.608324 4 H s 128 0.606694 6 C pz
107 -0.598927 5 H s 6 -0.591579 1 Cl s
150 -0.594204 7 Cl s 100 -0.585869 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918484D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.971669 2 C s 129 -2.941857 6 C s
79 -1.611532 3 C pz 49 -1.130475 2 C py
6 0.966319 1 Cl s 150 -0.962919 7 Cl s
47 -0.895327 2 C s 125 0.873607 6 C s
81 0.834923 3 C px 126 -0.828266 6 C px
Vector 192 Occ=0.000000D+00 E= 3.945018D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.484674 2 C s 129 -2.445462 6 C s
50 -1.156116 2 C pz 127 0.979702 6 C py
81 0.854451 3 C px 82 0.820672 3 C py
77 -0.788239 3 C px 130 0.654319 6 C px
191 0.653886 8 H pz 108 0.623589 5 H s
Vector 193 Occ=0.000000D+00 E= 3.948713D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368194 3 C s 50 -1.443540 2 C pz
80 1.253911 3 C s 72 -1.237658 3 C s
125 -1.070805 6 C s 47 -1.046694 2 C s
127 -0.995088 6 C py 6 -0.966339 1 Cl s
150 -0.950661 7 Cl s 126 0.911500 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026583D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.570401 2 C s 129 -3.573805 6 C s
22 -1.236157 1 Cl s 166 1.236877 7 Cl s
193 -1.205932 9 H s 77 -1.198527 3 C px
203 1.204354 10 H s 122 -1.046883 6 C px
81 0.784230 3 C px 209 -0.745005 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048276D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.389286 3 C s 47 -2.892021 2 C s
125 -2.864750 6 C s 80 2.519232 3 C s
78 -1.357368 3 C py 72 -1.230949 3 C s
48 -1.202562 2 C px 126 1.132713 6 C px
51 -1.093886 2 C s 129 -1.032847 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086543D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.464808 2 C s 129 -4.459795 6 C s
22 -2.098831 1 Cl s 166 2.093118 7 Cl s
125 -1.682778 6 C s 47 1.672342 2 C s
6 1.167485 1 Cl s 150 -1.165574 7 Cl s
73 -1.090673 3 C px 184 -1.033598 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133508D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.823199 3 C s 76 2.657144 3 C s
72 -1.414670 3 C s 78 -1.370624 3 C py
95 -1.153340 3 C dzz 77 0.998687 3 C px
61 -0.910275 2 C dxx 79 -0.890722 3 C pz
126 -0.883196 6 C px 47 0.842624 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314241D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.753268 1 Cl s 150 5.759325 7 Cl s
51 4.109019 2 C s 129 4.111229 6 C s
22 -3.992240 1 Cl s 166 -3.993756 7 Cl s
5 2.759887 1 Cl s 149 2.762771 7 Cl s
37 -2.220690 1 Cl dzz 179 -2.166110 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391643D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.629429 1 Cl s 150 -8.630586 7 Cl s
5 4.683429 1 Cl s 149 -4.684117 7 Cl s
32 -3.229212 1 Cl dxx 35 -3.211255 1 Cl dyy
176 3.223192 7 Cl dxx 179 3.168314 7 Cl dyy
181 3.181978 7 Cl dzz 37 -3.130897 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404316D+00
MO Center= -1.0D-02, 1.4D-02, 8.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.752767 1 Cl s 150 6.743697 7 Cl s
5 3.552007 1 Cl s 149 3.549319 7 Cl s
32 -2.542265 1 Cl dxx 35 -2.537762 1 Cl dyy
176 -2.521264 7 Cl dxx 181 -2.479649 7 Cl dzz
179 -2.452105 7 Cl dyy 37 -2.382609 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640086D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.582493 6 C s 51 5.530638 2 C s
22 -1.969980 1 Cl s 166 1.973280 7 Cl s
73 1.420855 3 C px 122 1.158918 6 C px
214 1.006618 11 H s 77 0.997946 3 C px
184 -1.001959 8 H s 45 0.991210 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731286D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.576484 3 C s 51 -3.640494 2 C s
129 -3.581607 6 C s 76 -1.815644 3 C s
72 1.432645 3 C s 47 1.367706 2 C s
125 1.372998 6 C s 90 1.161626 3 C dxx
93 0.977540 3 C dyy 45 -0.916844 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857132D+00
MO Center= -1.2D-01, 3.4D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.199818 2 C s 129 -2.085946 6 C s
52 1.439158 2 C px 131 1.056919 6 C py
214 0.939428 11 H s 184 -0.901438 8 H s
132 0.861518 6 C pz 213 -0.837535 11 H s
183 0.813426 8 H s 124 -0.773442 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.859385D+00
MO Center= -4.6D-01, 4.5D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.808254 3 C s 129 -1.405544 6 C s
76 -1.269286 3 C s 51 -1.260833 2 C s
72 1.141515 3 C s 44 -1.111484 2 C px
193 -0.939178 9 H s 93 0.920539 3 C dyy
203 -0.918133 10 H s 95 0.880104 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.922592D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.361551 6 C s 51 2.348086 2 C s
82 1.243248 3 C py 75 1.213954 3 C pz
97 1.106138 4 H s 107 -1.106587 5 H s
83 -1.068009 3 C pz 98 -1.050763 4 H s
108 1.048456 5 H s 74 -0.893118 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590098D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.411821 2 C s 125 -6.407433 6 C s
43 4.212195 2 C s 121 -4.194653 6 C s
55 -2.263725 2 C dxx 58 -2.270722 2 C dyy
60 -2.275003 2 C dzz 136 2.267401 6 C dyy
138 2.267161 6 C dzz 133 2.252937 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598096D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.164576 6 C s 47 4.121347 2 C s
121 4.069507 6 C s 43 4.040818 2 C s
76 3.595333 3 C s 72 3.319972 3 C s
133 -2.019615 6 C dxx 136 -1.993569 6 C dyy
55 -1.981973 2 C dxx 58 -1.991023 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.677007D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.729371 3 C s 72 5.021685 3 C s
47 -4.192206 2 C s 125 -4.151974 6 C s
87 -2.775093 3 C dyy 89 -2.780544 3 C dzz
84 -2.744485 3 C dxx 95 -2.642062 3 C dzz
93 -2.582318 3 C dyy 90 -2.504682 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415834D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.820726 7 Cl s 6 3.766822 1 Cl s
149 3.429230 7 Cl s 5 3.379344 1 Cl s
147 -2.238792 7 Cl s 3 -2.206770 1 Cl s
170 -1.870315 7 Cl dxx 173 -1.870269 7 Cl dyy
175 -1.870729 7 Cl dzz 26 -1.841629 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416862D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.810543 1 Cl s 150 -3.755145 7 Cl s
5 3.479682 1 Cl s 149 -3.430689 7 Cl s
3 -2.238891 1 Cl s 147 2.206865 7 Cl s
26 -1.876422 1 Cl dxx 29 -1.878522 1 Cl dyy
31 -1.882279 1 Cl dzz 170 1.851157 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582019D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.099514 1 Cl py 8 2.082878 1 Cl py
156 2.078904 7 Cl pz 153 2.062554 7 Cl pz
14 -1.496994 1 Cl py 159 -1.483632 7 Cl pz
10 -1.205465 1 Cl px 7 -1.196002 1 Cl px
154 -0.987937 7 Cl px 151 -0.980005 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584933D+01
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.349073 1 Cl py 8 2.330949 1 Cl py
156 -1.862361 7 Cl pz 153 -1.848090 7 Cl pz
14 -1.676917 1 Cl py 154 1.425360 7 Cl px
151 1.414275 7 Cl px 159 1.330153 7 Cl pz
157 -1.016867 7 Cl px 17 0.919229 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597535D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.322252 1 Cl px 7 2.307058 1 Cl px
154 1.711514 7 Cl px 151 1.700138 7 Cl px
13 -1.674836 1 Cl px 155 1.607545 7 Cl py
152 1.597143 7 Cl py 157 -1.232906 7 Cl px
158 -1.160612 7 Cl py 129 1.110292 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600795D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.238963 3 C s 10 2.104262 1 Cl px
7 2.091022 1 Cl px 154 -2.043402 7 Cl px
151 -2.030377 7 Cl px 13 -1.520100 1 Cl px
157 1.474328 7 Cl px 155 -1.265328 7 Cl py
152 -1.257457 7 Cl py 11 1.227896 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695632D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.485255 1 Cl pz 12 2.478529 1 Cl pz
152 1.961506 7 Cl py 155 1.956102 7 Cl py
15 -1.943349 1 Cl pz 158 -1.535173 7 Cl py
18 1.461900 1 Cl pz 153 -1.282284 7 Cl pz
156 -1.278714 7 Cl pz 76 -1.244920 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725297D+01
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.541307 1 Cl pz 12 2.528739 1 Cl pz
47 -2.191739 2 C s 125 2.190129 6 C s
15 -2.012985 1 Cl pz 152 -1.815382 7 Cl py
155 -1.806109 7 Cl py 18 1.549031 1 Cl pz
158 1.441782 7 Cl py 153 1.427779 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476795D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.931844 3 C s 125 3.961362 6 C s
47 3.931199 2 C s 72 3.787173 3 C s
43 3.310184 2 C s 121 3.322739 6 C s
68 -2.884974 3 C s 117 -2.449826 6 C s
39 -2.437306 2 C s 80 -2.141827 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495178D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566985 2 C s 125 -7.560979 6 C s
43 3.529306 2 C s 121 -3.518603 6 C s
39 -3.193749 2 C s 117 3.187774 6 C s
61 -2.456869 2 C dxx 142 2.403197 6 C dyy
66 -2.274519 2 C dzz 144 2.244945 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549447D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.712288 3 C s 47 -5.916930 2 C s
125 -5.899917 6 C s 72 3.571116 3 C s
68 -3.506929 3 C s 95 -2.715025 3 C dzz
80 2.643641 3 C s 93 -2.639321 3 C dyy
90 -2.566703 3 C dxx 87 -2.149675 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.412548 7 Cl s 2 1.386054 1 Cl s
147 -1.260369 7 Cl s 3 -1.236727 1 Cl s
145 -1.110108 7 Cl s 1 -1.089287 1 Cl s
150 0.861650 7 Cl s 6 0.845723 1 Cl s
149 0.768951 7 Cl s 5 0.754290 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412613 1 Cl s 146 -1.386120 7 Cl s
3 -1.260695 1 Cl s 147 1.237055 7 Cl s
1 -1.110121 1 Cl s 145 1.089301 7 Cl s
6 0.857478 1 Cl s 150 -0.841139 7 Cl s
5 0.780069 1 Cl s 149 -0.765666 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050110D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565158 6 C s 117 0.455346 6 C s
125 0.058187 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050089D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565158 2 C s 39 0.455344 2 C s
47 0.058146 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044529D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064880 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778009D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609970 7 Cl s 147 0.503228 7 Cl s
146 -0.328074 7 Cl s 145 -0.121794 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777919D+00
MO Center= -9.0D-01, -1.0D-02, -1.9D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609970 1 Cl s 3 0.503227 1 Cl s
2 -0.328074 1 Cl s 1 -0.121794 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513458D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992570 7 Cl py 153 -0.625634 7 Cl pz
151 -0.372897 7 Cl px 155 0.266513 7 Cl py
156 -0.167988 7 Cl pz 154 -0.100126 7 Cl px
158 0.043463 7 Cl py 159 -0.027381 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513367D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195056 1 Cl pz 12 0.320882 1 Cl pz
7 -0.275283 1 Cl px 8 -0.108279 1 Cl py
10 -0.073916 1 Cl px 15 0.052319 1 Cl pz
11 -0.029074 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505486D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043179 7 Cl pz 152 0.654199 7 Cl py
156 0.280077 7 Cl pz 155 0.175642 7 Cl py
159 0.045415 7 Cl pz 158 0.028481 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505396D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996802 1 Cl px 8 -0.703669 1 Cl py
10 0.267625 1 Cl px 11 -0.188926 1 Cl py
9 0.165865 1 Cl pz 12 0.044531 1 Cl pz
13 0.043388 1 Cl px 14 -0.030650 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503899D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173850 7 Cl px 152 0.320582 7 Cl py
154 0.315100 7 Cl px 153 -0.191053 7 Cl pz
155 0.086054 7 Cl py 156 -0.051286 7 Cl pz
157 0.050247 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503810D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004984 1 Cl py 7 0.668684 1 Cl px
11 0.269772 1 Cl py 9 0.245087 1 Cl pz
10 0.179495 1 Cl px 12 0.065789 1 Cl pz
14 0.043035 1 Cl py 13 0.028603 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126865D+00
MO Center= -5.2D-02, 6.9D-02, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366675 1 Cl s 149 0.365644 7 Cl s
43 0.205156 2 C s 121 0.204750 6 C s
4 -0.200761 1 Cl s 148 -0.200176 7 Cl s
72 0.162343 3 C s 6 0.113593 1 Cl s
150 0.113186 7 Cl s 3 -0.109281 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099950D+00
MO Center= 9.2D-02, -1.2D-01, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.448624 1 Cl s 149 -0.449851 7 Cl s
4 -0.245673 1 Cl s 148 0.246340 7 Cl s
43 0.170768 2 C s 121 -0.171171 6 C s
6 0.148115 1 Cl s 150 -0.148507 7 Cl s
3 -0.133776 1 Cl s 147 0.134139 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950252D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341587 1 Cl s 149 0.341210 7 Cl s
72 -0.326610 3 C s 4 -0.185093 1 Cl s
148 -0.184884 7 Cl s 43 -0.150041 2 C s
121 -0.150239 6 C s 6 0.127386 1 Cl s
150 0.127236 7 Cl s 68 0.118610 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006664D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313442 2 C s 121 -0.313377 6 C s
5 -0.258964 1 Cl s 149 0.258947 7 Cl s
4 0.140511 1 Cl s 148 -0.140488 7 Cl s
6 -0.116658 1 Cl s 150 0.116589 7 Cl s
39 -0.102511 2 C s 117 0.102477 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189493D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260058 3 C s 43 -0.214911 2 C s
121 -0.215065 6 C s 5 0.174510 1 Cl s
149 0.174536 7 Cl s 76 0.137482 3 C s
6 0.097841 1 Cl s 150 0.097912 7 Cl s
122 -0.096187 6 C px 4 -0.094948 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167766D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184801 2 C px 80 -0.179795 3 C s
193 -0.144552 9 H s 203 -0.144648 10 H s
40 0.126977 2 C px 123 -0.116589 6 C py
48 0.108358 2 C px 16 0.107223 1 Cl px
74 -0.107611 3 C py 124 -0.107558 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068174D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.168001 3 C pz 18 0.153700 1 Cl pz
51 -0.135416 2 C s 129 0.134740 6 C s
124 -0.131459 6 C pz 45 0.127528 2 C py
160 0.126477 7 Cl px 71 -0.115503 3 C pz
97 0.115815 4 H s 107 -0.115756 5 H s
Vector 21 Occ=1.000000D+00 E=-6.663439D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185843 1 Cl pz 162 0.167864 7 Cl pz
73 0.152417 3 C px 123 0.145681 6 C py
161 -0.139834 7 Cl py 45 -0.132698 2 C py
46 -0.129432 2 C pz 122 -0.127825 6 C px
9 -0.118077 1 Cl pz 6 -0.114940 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.479434D-01
MO Center= 6.1D-02, -8.2D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263476 1 Cl pz 161 0.245469 7 Cl py
9 -0.166326 1 Cl pz 152 -0.154322 7 Cl py
124 0.150184 6 C pz 46 -0.145102 2 C pz
160 -0.126145 7 Cl px 15 0.122198 1 Cl pz
6 -0.121370 1 Cl s 150 -0.121023 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.250128D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197575 2 C px 16 0.161150 1 Cl px
48 0.156361 2 C px 122 0.156490 6 C px
73 -0.134322 3 C px 193 -0.131912 9 H s
203 0.131871 10 H s 40 0.131099 2 C px
160 0.128097 7 Cl px 124 0.103584 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039331D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203263 7 Cl pz 17 0.184267 1 Cl py
74 -0.146357 3 C py 18 -0.130751 1 Cl pz
153 -0.125586 7 Cl pz 97 -0.122378 4 H s
107 -0.122378 5 H s 78 -0.115753 3 C py
45 0.115005 2 C py 8 -0.112645 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.795776D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192723 1 Cl pz 75 0.186227 3 C pz
161 -0.184095 7 Cl py 97 -0.171907 4 H s
107 0.171858 5 H s 51 -0.155948 2 C s
129 0.155877 6 C s 79 0.140430 3 C pz
74 -0.139472 3 C py 71 0.128565 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384306D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433073 3 C s 160 0.380025 7 Cl px
17 -0.287124 1 Cl py 16 -0.246980 1 Cl px
163 0.229264 7 Cl px 151 -0.226895 7 Cl px
8 0.171514 1 Cl py 20 -0.170630 1 Cl py
157 0.169998 7 Cl px 19 -0.153481 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260036D-01
MO Center= 7.3D-02, -1.0D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357190 7 Cl px 17 0.287044 1 Cl py
16 0.242449 1 Cl px 163 0.219632 7 Cl px
151 -0.213275 7 Cl px 20 0.175274 1 Cl py
8 -0.170757 1 Cl py 157 0.160586 7 Cl px
19 0.151399 1 Cl px 7 -0.144782 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031291D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334993 7 Cl pz 16 0.276203 1 Cl px
17 -0.274585 1 Cl py 165 0.211545 7 Cl pz
153 -0.201319 7 Cl pz 161 0.190234 7 Cl py
19 0.177467 1 Cl px 20 -0.167143 1 Cl py
7 -0.165381 1 Cl px 8 0.163557 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517485D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318506 7 Cl pz 80 -0.302353 3 C s
16 0.295521 1 Cl px 17 -0.226393 1 Cl py
165 -0.204867 7 Cl pz 161 -0.197439 7 Cl py
19 0.192216 1 Cl px 153 0.188608 7 Cl pz
7 -0.175887 1 Cl px 20 -0.144960 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722812D-01
MO Center= 7.3D-03, 1.4D-02, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.859501 6 C s 51 1.840469 2 C s
80 -1.361340 3 C s 166 -1.192763 7 Cl s
22 -1.176557 1 Cl s 125 0.805778 6 C s
47 0.801193 2 C s 54 -0.491745 2 C pz
131 -0.472252 6 C py 21 -0.407293 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.647150D-01
MO Center= -2.0D-02, 5.8D-03, -1.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.223176 2 C s 129 -1.195027 6 C s
22 -1.070919 1 Cl s 166 1.054158 7 Cl s
54 -0.517136 2 C pz 25 -0.407823 1 Cl pz
47 0.395348 2 C s 125 -0.383103 6 C s
131 0.378162 6 C py 21 -0.375939 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436104D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.095239 3 C s 76 0.853510 3 C s
185 -0.759353 8 H s 215 -0.761458 11 H s
53 -0.514699 2 C py 195 -0.509632 9 H s
205 -0.511884 10 H s 22 0.490672 1 Cl s
166 0.489516 7 Cl s 131 0.431273 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178234D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.043531 5 H s 99 1.017836 4 H s
129 -0.835223 6 C s 51 0.792182 2 C s
215 0.777254 11 H s 195 -0.769392 9 H s
205 0.750277 10 H s 185 -0.741607 8 H s
83 0.695917 3 C pz 108 -0.419560 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175378D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.732302 3 C s 51 -1.442068 2 C s
129 -1.416443 6 C s 185 1.200425 8 H s
215 1.177530 11 H s 99 -0.747206 4 H s
109 -0.713446 5 H s 76 0.678906 3 C s
205 -0.617608 10 H s 195 -0.594180 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046137D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.504516 6 C py 195 1.467601 9 H s
205 -1.466149 10 H s 99 1.340050 4 H s
109 -1.342627 5 H s 82 -1.182987 3 C py
54 -1.118546 2 C pz 81 -1.072600 3 C px
52 1.013502 2 C px 22 -0.866632 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.600487D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.044315 3 C s 51 -2.248618 2 C s
129 -2.254760 6 C s 195 1.955920 9 H s
205 1.959360 10 H s 99 -1.414470 4 H s
109 -1.413387 5 H s 215 -0.838219 11 H s
53 -0.828377 2 C py 185 -0.830355 8 H s
Vector 37 Occ=0.000000D+00 E=-8.224696D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.082990 3 C s 51 -10.297091 2 C s
129 -10.298877 6 C s 82 -2.983458 3 C py
130 2.876960 6 C px 52 -2.239611 2 C px
81 2.176425 3 C px 53 -2.125613 2 C py
76 2.069637 3 C s 83 -1.914737 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.501275D-02
MO Center= -8.8D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.423048 8 H s 215 -2.423795 11 H s
195 -1.321906 9 H s 205 1.318004 10 H s
99 1.260699 4 H s 109 -1.260416 5 H s
132 -1.061926 6 C pz 54 -1.018749 2 C pz
22 -0.695756 1 Cl s 166 0.685924 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.077661D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.102162 2 C s 129 -5.062565 6 C s
130 2.758618 6 C px 53 2.269032 2 C py
52 1.935787 2 C px 83 1.877876 3 C pz
99 1.625529 4 H s 109 -1.623946 5 H s
22 -1.391521 1 Cl s 166 1.383787 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038714D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.346947 3 C s 22 -2.595843 1 Cl s
166 -2.605413 7 Cl s 129 1.687703 6 C s
51 1.667388 2 C s 54 -1.616638 2 C pz
82 -1.522411 3 C py 131 -1.375826 6 C py
25 -1.198036 1 Cl pz 81 1.118169 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054490D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.672095 2 C s 129 -4.672148 6 C s
22 -2.654770 1 Cl s 166 2.620345 7 Cl s
99 -2.414260 4 H s 109 2.416692 5 H s
131 2.044844 6 C py 185 -2.004620 8 H s
215 2.004083 11 H s 81 -1.981078 3 C px
Vector 42 Occ=0.000000D+00 E=-3.283486D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.886648 3 C s 51 -2.098260 2 C s
129 -1.962908 6 C s 166 -1.633109 7 Cl s
22 -1.604072 1 Cl s 25 -1.354911 1 Cl pz
167 1.322423 7 Cl px 195 0.982976 9 H s
205 0.979296 10 H s 131 -0.776599 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761724D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.656038 3 C s 51 -8.761061 2 C s
129 -8.651984 6 C s 130 3.599274 6 C px
82 -2.541107 3 C py 54 -2.318896 2 C pz
52 -2.169199 2 C px 53 -2.040470 2 C py
81 1.826942 3 C px 76 1.739818 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635713D-02
MO Center= 3.6D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.425697 6 C s 51 10.308906 2 C s
81 4.634935 3 C px 130 3.394624 6 C px
53 3.300891 2 C py 83 2.258742 3 C pz
82 1.894827 3 C py 54 1.655563 2 C pz
25 -1.341967 1 Cl pz 167 -1.205405 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.442330D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.918954 3 C s 51 -2.973750 2 C s
129 -2.958956 6 C s 76 -1.691530 3 C s
166 1.556774 7 Cl s 22 1.543973 1 Cl s
82 -1.531170 3 C py 131 1.247895 6 C py
99 -1.239684 4 H s 109 -1.231154 5 H s
Vector 46 Occ=0.000000D+00 E=-9.904411D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.455275 2 C s 129 -3.167292 6 C s
53 2.223423 2 C py 132 -1.919231 6 C pz
22 -1.799133 1 Cl s 166 1.790839 7 Cl s
131 1.614396 6 C py 54 -1.531608 2 C pz
83 1.461938 3 C pz 130 1.287535 6 C px
Vector 47 Occ=0.000000D+00 E=-8.965627D-03
MO Center= 6.5D-02, -8.2D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.069787 2 C s 129 -2.746347 6 C s
81 1.907213 3 C px 53 1.870801 2 C py
132 -1.783822 6 C pz 169 1.402077 7 Cl pz
24 -1.299008 1 Cl py 82 1.294758 3 C py
22 -1.018827 1 Cl s 166 1.006179 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.864186D-03
MO Center= 7.6D-02, -9.5D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.232567 3 C s 129 -9.466240 6 C s
51 -9.336015 2 C s 82 -1.929952 3 C py
205 1.792736 10 H s 195 1.759517 9 H s
81 1.464539 3 C px 99 -1.247337 4 H s
109 -1.221848 5 H s 83 -1.210370 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.765609D-03
MO Center= -3.6D-01, 5.1D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.043539 2 C s 129 -13.090246 6 C s
83 3.897020 3 C pz 81 3.399057 3 C px
22 -3.079416 1 Cl s 166 3.077528 7 Cl s
205 2.881322 10 H s 195 -2.864827 9 H s
99 2.765355 4 H s 109 -2.766138 5 H s
Vector 50 Occ=0.000000D+00 E= 9.918328D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.231288 2 C s 129 11.139731 6 C s
80 -8.263508 3 C s 82 3.498035 3 C py
81 -2.542619 3 C px 132 -2.502808 6 C pz
185 -2.331885 8 H s 215 -2.331232 11 H s
83 2.276713 3 C pz 195 -2.008107 9 H s
Vector 51 Occ=0.000000D+00 E= 1.349230D-02
MO Center= -6.6D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.521226 2 C s 129 -20.512822 6 C s
52 8.650903 2 C px 22 -7.886859 1 Cl s
166 7.881939 7 Cl s 195 7.348942 9 H s
205 -7.313739 10 H s 131 7.195975 6 C py
185 -4.820138 8 H s 215 4.795954 11 H s
Vector 52 Occ=0.000000D+00 E= 1.466992D-02
MO Center= -5.9D-01, 8.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.674104 3 C s 129 -4.679152 6 C s
51 -4.477282 2 C s 215 4.012878 11 H s
185 3.974340 8 H s 99 -3.541187 4 H s
109 -3.530735 5 H s 52 -2.648020 2 C px
132 2.601761 6 C pz 205 -2.290875 10 H s
Vector 53 Occ=0.000000D+00 E= 2.734932D-02
MO Center= -1.1D+00, 1.3D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.806759 6 C s 51 -11.431964 2 C s
81 -6.712185 3 C px 99 5.612060 4 H s
109 -5.626576 5 H s 82 -5.061119 3 C py
205 -4.075926 10 H s 195 3.812517 9 H s
185 -3.761297 8 H s 53 -3.630807 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773914D-02
MO Center= 3.8D-01, -4.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.071459 2 C s 215 -4.610408 11 H s
185 -3.801779 8 H s 129 3.734425 6 C s
80 3.478235 3 C s 76 2.921323 3 C s
130 2.756381 6 C px 52 -2.287057 2 C px
23 1.977453 1 Cl px 168 -1.965737 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.913445D-02
MO Center= 8.0D-03, -1.0D-02, -7.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.976941 3 C pz 185 6.952051 8 H s
215 -6.955538 11 H s 99 5.595277 4 H s
109 -5.578896 5 H s 53 5.479521 2 C py
132 -4.401310 6 C pz 81 4.157557 3 C px
130 3.404021 6 C px 51 3.222438 2 C s
Vector 56 Occ=0.000000D+00 E= 4.017427D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.753506 3 C pz 52 -5.066297 2 C px
132 -4.620004 6 C pz 99 4.298487 4 H s
109 -4.274213 5 H s 185 3.572886 8 H s
215 -3.563911 11 H s 82 -3.512697 3 C py
129 3.363219 6 C s 51 -3.295211 2 C s
Vector 57 Occ=0.000000D+00 E= 4.625671D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.107981 3 C s 51 -14.707440 2 C s
129 -14.603929 6 C s 205 6.175058 10 H s
195 6.137911 9 H s 109 -4.600354 5 H s
99 -4.551982 4 H s 53 -4.381281 2 C py
132 -3.382905 6 C pz 166 3.377315 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.155700D-02
MO Center= 3.1D-02, -4.6D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.395385 1 Cl s 166 -10.363782 7 Cl s
54 8.245394 2 C pz 81 6.042513 3 C px
82 5.808375 3 C py 131 -5.181067 6 C py
130 4.873719 6 C px 132 4.298572 6 C pz
129 -3.578193 6 C s 51 3.455232 2 C s
Vector 59 Occ=0.000000D+00 E= 7.907624D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.881669 3 C s 129 -22.708395 6 C s
51 -22.444374 2 C s 130 9.762912 6 C px
82 -8.786567 3 C py 54 -7.639476 2 C pz
81 6.487803 3 C px 22 -5.817925 1 Cl s
53 -5.803564 2 C py 166 -5.786641 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.375927D-02
MO Center= -8.2D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.693274 6 C s 51 17.199179 2 C s
166 -15.093539 7 Cl s 22 -15.016530 1 Cl s
80 -13.900828 3 C s 131 -5.903365 6 C py
25 -4.633394 1 Cl pz 52 4.631383 2 C px
54 -3.687796 2 C pz 169 2.979814 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.207977D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.677439 2 C s 129 -30.422872 6 C s
81 12.818923 3 C px 130 9.787440 6 C px
53 8.164796 2 C py 82 7.048980 3 C py
22 -6.196163 1 Cl s 166 6.108035 7 Cl s
52 5.248997 2 C px 83 3.681034 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039382D-01
MO Center= 3.5D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.350321 6 C s 51 14.644841 2 C s
52 10.246361 2 C px 131 7.701679 6 C py
195 5.800573 9 H s 205 -5.749843 10 H s
130 5.125042 6 C px 215 4.983410 11 H s
185 -4.866112 8 H s 83 4.772282 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099352D-01
MO Center= -4.6D-02, 7.0D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.980549 2 C s 129 32.790047 6 C s
80 -29.108104 3 C s 22 -11.225979 1 Cl s
166 -11.267316 7 Cl s 76 -7.342069 3 C s
185 -4.250270 8 H s 215 -4.181348 11 H s
184 -3.778105 8 H s 214 -3.738760 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489757D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.586270 2 C s 129 -56.285160 6 C s
22 -20.284833 1 Cl s 166 20.338248 7 Cl s
81 9.977937 3 C px 52 8.363954 2 C px
131 8.342752 6 C py 130 6.482650 6 C px
53 5.798079 2 C py 25 -5.001218 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664558D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.048694 3 C s 22 -10.788636 1 Cl s
166 -10.591326 7 Cl s 129 -10.340019 6 C s
51 -9.783774 2 C s 82 -5.943829 3 C py
54 -5.449990 2 C pz 98 -5.150389 4 H s
108 -5.119155 5 H s 81 4.436694 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964244D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.629908 3 C s 51 4.961439 2 C s
129 4.814367 6 C s 80 -3.533741 3 C s
72 -3.097943 3 C s 82 2.482311 3 C py
98 -1.912835 4 H s 108 -1.905096 5 H s
81 -1.787137 3 C px 47 -1.737039 2 C s
Vector 67 Occ=0.000000D+00 E= 2.078264D-01
MO Center= 1.9D-02, -2.2D-02, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.050264 3 C s 166 -2.952813 7 Cl s
22 -2.868319 1 Cl s 54 -1.784507 2 C pz
82 -1.725436 3 C py 125 -1.418719 6 C s
47 -1.381363 2 C s 81 1.231980 3 C px
130 1.174833 6 C px 83 -1.131856 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270513D-01
MO Center= -2.4D-02, 4.3D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.650091 2 C s 125 -5.607930 6 C s
150 2.584446 7 Cl s 6 -2.556177 1 Cl s
52 -2.217334 2 C px 43 -1.869452 2 C s
121 1.856323 6 C s 81 1.715098 3 C px
131 -1.567824 6 C py 21 -1.464121 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362628D-01
MO Center= -8.2D-02, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.207455 2 C s 129 18.351091 6 C s
22 -10.290387 1 Cl s 166 -10.264847 7 Cl s
214 -4.049510 11 H s 184 -4.008279 8 H s
25 -3.527284 1 Cl pz 131 -3.132093 6 C py
98 -2.910315 4 H s 185 -2.791609 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377773D-01
MO Center= -1.6D-01, 1.9D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.918780 6 C s 51 -7.344389 2 C s
82 -5.150560 3 C py 83 4.409332 3 C pz
109 -3.774586 5 H s 99 3.575845 4 H s
81 -3.432645 3 C px 108 -2.933626 5 H s
54 -2.854266 2 C pz 130 -2.667194 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379996D-01
MO Center= -4.2D-02, 8.7D-02, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.686463 3 C s 129 -6.991225 6 C s
51 -6.544971 2 C s 76 4.762403 3 C s
47 -4.632774 2 C s 125 -4.578742 6 C s
52 4.422602 2 C px 131 -3.875200 6 C py
205 3.618678 10 H s 195 3.424119 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399982D-01
MO Center= 4.1D-02, -8.7D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.554614 2 C px 131 5.277078 6 C py
195 4.371512 9 H s 205 -4.271344 10 H s
51 3.436982 2 C s 83 3.331588 3 C pz
129 -3.285517 6 C s 130 2.908156 6 C px
82 -2.485540 3 C py 109 -2.259069 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620107D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.318495 6 C s 51 7.230711 2 C s
132 5.544770 6 C pz 52 5.311035 2 C px
83 -5.159298 3 C pz 185 -5.017159 8 H s
215 5.034919 11 H s 125 -3.486369 6 C s
47 3.452466 2 C s 53 -3.413166 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710329D-01
MO Center= 3.1D-02, -3.6D-02, -1.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.883834 3 C s 51 -12.993460 2 C s
129 -13.016157 6 C s 76 -8.002730 3 C s
47 6.435774 2 C s 125 6.440248 6 C s
130 3.361295 6 C px 82 -2.383249 3 C py
53 -2.239801 2 C py 52 -2.199530 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819397D-01
MO Center= 4.4D-02, -5.8D-02, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.342068 6 C s 51 11.279034 2 C s
83 -5.648023 3 C pz 99 -4.799353 4 H s
109 4.790921 5 H s 52 4.672736 2 C px
82 4.457835 3 C py 22 -4.032713 1 Cl s
166 4.024566 7 Cl s 185 -3.751706 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882810D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.746715 3 C s 129 -4.663859 6 C s
51 -4.488632 2 C s 76 -3.254662 3 C s
82 -2.395527 3 C py 81 1.778854 3 C px
6 -1.732179 1 Cl s 150 -1.717449 7 Cl s
83 -1.587174 3 C pz 22 -1.536026 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024685D-01
MO Center= 4.6D-03, -2.7D-03, 2.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.831911 2 C s 129 -19.850817 6 C s
81 5.004536 3 C px 166 4.457409 7 Cl s
22 -4.423521 1 Cl s 52 4.071665 2 C px
130 3.809012 6 C px 82 3.056139 3 C py
214 2.296654 11 H s 184 -2.284937 8 H s
Vector 78 Occ=0.000000D+00 E= 3.140512D-01
MO Center= 3.2D-02, -3.6D-02, -9.4D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.940645 3 C s 51 -8.812233 2 C s
129 -8.824431 6 C s 47 -4.798678 2 C s
125 -4.814993 6 C s 76 -3.053867 3 C s
130 2.284423 6 C px 53 -1.820334 2 C py
82 -1.793458 3 C py 164 1.684863 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189440D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.378281 2 C s 129 -4.253941 6 C s
52 2.998150 2 C px 205 -2.253745 10 H s
195 2.215516 9 H s 131 2.012067 6 C py
215 1.973521 11 H s 185 -1.955431 8 H s
130 1.778266 6 C px 132 1.461883 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329466D-01
MO Center= 1.6D-02, -2.6D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.916563 1 Cl s 166 8.885683 7 Cl s
80 -6.207813 3 C s 131 4.522394 6 C py
51 -4.337479 2 C s 129 -4.257317 6 C s
52 -4.155695 2 C px 195 -2.831817 9 H s
205 -2.832427 10 H s 184 2.507079 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356953D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.429389 2 C s 129 -3.357044 6 C s
166 2.035311 7 Cl s 52 -2.015587 2 C px
22 -1.963337 1 Cl s 195 -1.956751 9 H s
205 1.909441 10 H s 82 1.826693 3 C py
131 -1.761373 6 C py 50 -1.499100 2 C pz
Vector 82 Occ=0.000000D+00 E= 3.427447D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.795939 3 C s 51 -13.177222 2 C s
129 -13.168738 6 C s 166 4.430418 7 Cl s
22 4.267432 1 Cl s 130 2.676696 6 C px
53 -2.010398 2 C py 52 -1.845201 2 C px
109 -1.636982 5 H s 167 -1.643025 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.464140D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.881796 6 C s 47 6.837988 2 C s
22 -5.199488 1 Cl s 166 5.050665 7 Cl s
82 -4.412694 3 C py 81 -4.042837 3 C px
131 3.429693 6 C py 54 -3.020035 2 C pz
99 2.977885 4 H s 109 -2.922506 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899493D-01
MO Center= -4.3D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.096109 3 C s 129 -6.504115 6 C s
51 -6.388321 2 C s 76 3.810352 3 C s
22 -3.664265 1 Cl s 166 -3.648739 7 Cl s
47 2.825013 2 C s 205 2.787598 10 H s
195 2.754717 9 H s 125 2.724499 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930797D-01
MO Center= -5.1D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.253179 6 C s 47 7.149607 2 C s
51 4.264521 2 C s 129 -4.178935 6 C s
204 3.745759 10 H s 194 -3.704156 9 H s
132 -2.588065 6 C pz 6 -2.327595 1 Cl s
150 2.316756 7 Cl s 81 2.178641 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973318D-01
MO Center= -5.8D-03, 1.2D-02, 5.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.033235 3 C s 129 -9.716253 6 C s
51 -9.666310 2 C s 47 -6.638078 2 C s
125 -6.638942 6 C s 76 4.798880 3 C s
130 3.495250 6 C px 53 -3.030950 2 C py
185 -2.924135 8 H s 215 -2.938159 11 H s
Vector 87 Occ=0.000000D+00 E= 4.038066D-01
MO Center= -8.7D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.124039 1 Cl s 166 -5.109364 7 Cl s
131 -3.971501 6 C py 47 -3.700674 2 C s
125 3.642903 6 C s 6 -3.346330 1 Cl s
150 3.335675 7 Cl s 52 -2.908465 2 C px
54 2.734636 2 C pz 204 2.648642 10 H s
Vector 88 Occ=0.000000D+00 E= 4.091161D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.733974 3 C s 47 -3.264951 2 C s
125 -3.259023 6 C s 76 -2.823051 3 C s
78 -2.632924 3 C py 99 -2.634199 4 H s
109 -2.624958 5 H s 77 1.923184 3 C px
214 1.781872 11 H s 184 1.771245 8 H s
Vector 89 Occ=0.000000D+00 E= 4.290906D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.023035 2 C s 129 -6.044909 6 C s
131 4.919336 6 C py 52 4.873244 2 C px
82 -4.246167 3 C py 98 4.009893 4 H s
108 -4.024663 5 H s 83 3.278068 3 C pz
79 3.013762 3 C pz 81 -2.930860 3 C px
Vector 90 Occ=0.000000D+00 E= 4.338986D-01
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.106001 1 Cl s 166 8.117371 7 Cl s
80 -7.998613 3 C s 47 7.392565 2 C s
125 7.360743 6 C s 6 -5.190368 1 Cl s
150 -5.151674 7 Cl s 82 3.087046 3 C py
54 2.993863 2 C pz 194 -2.917593 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402309D-01
MO Center= 5.2D-02, -7.0D-02, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.590968 2 C s 129 15.664186 6 C s
80 -14.441094 3 C s 47 4.657597 2 C s
125 4.619378 6 C s 150 -4.519657 7 Cl s
6 -4.478958 1 Cl s 76 -3.956515 3 C s
184 -3.238649 8 H s 214 -3.249129 11 H s
Vector 92 Occ=0.000000D+00 E= 4.692932D-01
MO Center= -2.7D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.066547 6 C s 47 6.995221 2 C s
77 5.164001 3 C px 6 5.065453 1 Cl s
150 -5.062395 7 Cl s 22 -4.729560 1 Cl s
166 4.743081 7 Cl s 83 -4.411322 3 C pz
130 -4.377710 6 C px 126 3.595880 6 C px
Vector 93 Occ=0.000000D+00 E= 4.811194D-01
MO Center= -6.4D-01, 8.6D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.886768 3 C s 76 19.392800 3 C s
51 -17.283113 2 C s 129 -16.126877 6 C s
47 -8.360016 2 C s 125 -7.930308 6 C s
108 -6.757708 5 H s 98 -6.664369 4 H s
82 -4.189467 3 C py 72 -4.087515 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865346D-01
MO Center= -1.3D-01, 1.8D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.926158 6 C s 51 35.408387 2 C s
22 -10.016778 1 Cl s 166 9.849322 7 Cl s
125 -9.677642 6 C s 47 9.409427 2 C s
52 8.206589 2 C px 184 -6.693455 8 H s
214 6.664293 11 H s 130 5.709046 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164143D-01
MO Center= -1.3D-01, 2.0D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.477824 7 Cl s 22 11.347640 1 Cl s
129 -10.939514 6 C s 80 -10.818168 3 C s
51 -10.513198 2 C s 54 3.946476 2 C pz
131 3.743964 6 C py 214 3.471697 11 H s
184 3.432942 8 H s 150 -3.092551 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276981D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.717665 2 C s 129 -19.443807 6 C s
47 -10.402554 2 C s 125 10.413728 6 C s
22 -5.464999 1 Cl s 166 5.341040 7 Cl s
81 4.933304 3 C px 77 -4.232181 3 C px
130 3.742157 6 C px 52 3.187434 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511107D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.042101 3 C s 51 3.283474 2 C s
129 3.251746 6 C s 126 2.807223 6 C px
47 -2.631638 2 C s 125 -2.630356 6 C s
80 -2.243370 3 C s 150 -2.149669 7 Cl s
6 -2.116044 1 Cl s 50 -1.958814 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593351D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.231266 6 C s 51 18.024315 2 C s
22 -8.060053 1 Cl s 166 8.021732 7 Cl s
81 3.327033 3 C px 79 -2.730920 3 C pz
6 2.558253 1 Cl s 150 -2.556692 7 Cl s
83 2.519367 3 C pz 53 2.409745 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749655D-01
MO Center= -8.6D-02, 1.4D-01, 9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.777898 3 C s 51 -17.912017 2 C s
129 -17.776349 6 C s 76 -10.531727 3 C s
125 3.491898 6 C s 47 3.423334 2 C s
82 -3.404595 3 C py 130 3.270424 6 C px
81 2.470912 3 C px 72 2.416571 3 C s
Vector 100 Occ=0.000000D+00 E= 5.987467D-01
MO Center= -3.6D-02, 3.8D-02, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.319103 2 C s 129 -4.066753 6 C s
47 -3.429638 2 C s 125 3.365601 6 C s
79 -2.056142 3 C pz 52 1.873026 2 C px
131 1.476378 6 C py 43 1.291073 2 C s
121 -1.282519 6 C s 48 -1.268761 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287255D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.485216 2 C s 129 -5.440314 6 C s
47 -2.655625 2 C s 125 2.587432 6 C s
48 -2.038491 2 C px 43 1.463225 2 C s
121 -1.447024 6 C s 52 1.382329 2 C px
127 -1.378995 6 C py 150 1.352289 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429549D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.099941 3 C s 47 -9.300463 2 C s
125 -9.341875 6 C s 51 7.712743 2 C s
129 7.731138 6 C s 80 -6.594026 3 C s
6 3.865990 1 Cl s 150 3.867453 7 Cl s
72 -3.509618 3 C s 22 -3.393986 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.854965D-01
MO Center= 4.7D-02, -6.6D-02, -4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.484590 2 C s 129 -11.485111 6 C s
47 -10.174006 2 C s 125 10.142377 6 C s
6 6.586756 1 Cl s 150 -6.575851 7 Cl s
22 -4.235390 1 Cl s 166 4.245916 7 Cl s
43 2.585485 2 C s 121 -2.577685 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059414D-01
MO Center= 3.1D-02, -4.1D-02, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.573555 3 C s 6 -6.659193 1 Cl s
150 -6.670384 7 Cl s 72 -4.872413 3 C s
51 -4.552311 2 C s 129 -4.553209 6 C s
47 -4.244240 2 C s 125 -4.223105 6 C s
22 3.549854 1 Cl s 166 3.553865 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876243D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.630725 6 C s 47 5.579887 2 C s
6 -4.714519 1 Cl s 150 4.707284 7 Cl s
83 -3.103502 3 C pz 126 2.218517 6 C px
82 2.197328 3 C py 48 2.129909 2 C px
49 2.100369 2 C py 127 1.988463 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108261D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.421181 3 C s 47 -6.179849 2 C s
125 -6.063957 6 C s 78 -2.536361 3 C py
126 2.201649 6 C px 77 1.854975 3 C px
79 -1.639041 3 C pz 52 1.623827 2 C px
6 1.614900 1 Cl s 150 1.519694 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390950D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.972728 6 C s 51 5.927418 2 C s
125 -5.804208 6 C s 47 5.755652 2 C s
6 -3.532283 1 Cl s 150 3.511669 7 Cl s
52 2.717979 2 C px 184 -1.886676 8 H s
214 1.892152 11 H s 43 -1.714558 2 C s
Vector 108 Occ=0.000000D+00 E= 8.459166D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.186090 3 C s 125 -5.390355 6 C s
47 -5.313984 2 C s 150 2.744134 7 Cl s
6 2.686863 1 Cl s 51 2.408819 2 C s
72 -2.377900 3 C s 78 -2.272147 3 C py
129 2.278940 6 C s 48 -2.184707 2 C px
Vector 109 Occ=0.000000D+00 E= 8.712320D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.735754 2 C px 127 3.571945 6 C py
125 -3.152626 6 C s 47 3.127200 2 C s
129 -2.779332 6 C s 51 2.760297 2 C s
77 -2.284694 3 C px 193 2.240637 9 H s
203 -2.243907 10 H s 78 -2.196331 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913570D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.550061 3 C s 47 -3.554402 2 C s
125 -3.564263 6 C s 76 3.163363 3 C s
51 -2.703768 2 C s 129 -2.645252 6 C s
49 1.925719 2 C py 128 1.908040 6 C pz
72 -1.569032 3 C s 22 -1.415422 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.528601D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.843417 1 Cl s 150 3.848517 7 Cl s
47 -3.812468 2 C s 125 -3.823991 6 C s
128 -2.468102 6 C pz 50 2.082906 2 C pz
121 1.417195 6 C s 43 1.409553 2 C s
61 1.362679 2 C dxx 78 1.366734 3 C py
Vector 112 Occ=0.000000D+00 E= 9.689009D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.742050 6 C py 47 3.482131 2 C s
125 -3.456073 6 C s 48 3.023298 2 C px
51 2.761525 2 C s 129 -2.770781 6 C s
6 -2.721909 1 Cl s 150 2.712222 7 Cl s
77 -2.247162 3 C px 78 -2.220487 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903588D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.812272 6 C s 51 2.780166 2 C s
77 2.423995 3 C px 128 2.124959 6 C pz
22 -1.959018 1 Cl s 166 1.959633 7 Cl s
78 1.808151 3 C py 183 -1.619506 8 H s
50 1.609042 2 C pz 213 1.609212 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000363D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.920863 6 C s 51 7.865079 2 C s
79 -5.932164 3 C pz 128 4.152757 6 C pz
78 3.574270 3 C py 49 -2.710415 2 C py
50 2.630694 2 C pz 81 2.595466 3 C px
98 -2.558876 4 H s 108 2.539870 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006801D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.392036 3 C s 125 4.601391 6 C s
47 4.562597 2 C s 6 -3.502860 1 Cl s
150 -3.512406 7 Cl s 76 -1.935764 3 C s
61 -1.808528 2 C dxx 121 -1.816304 6 C s
43 -1.798409 2 C s 51 -1.537834 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018007D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.003344 2 C s 129 5.980919 6 C s
76 -5.924217 3 C s 80 -5.476365 3 C s
47 5.139746 2 C s 125 5.109675 6 C s
78 2.458647 3 C py 48 2.182599 2 C px
22 -2.160909 1 Cl s 166 -2.152483 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078141D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.231124 6 C s 47 6.176596 2 C s
80 -4.099187 3 C s 76 -3.888493 3 C s
126 -2.939990 6 C px 50 2.902088 2 C pz
22 2.208848 1 Cl s 166 2.189772 7 Cl s
72 -1.859178 3 C s 61 -1.735143 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083844D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.591109 2 C s 125 -6.574727 6 C s
77 2.627316 3 C px 51 2.411068 2 C s
129 -2.402715 6 C s 126 2.341758 6 C px
65 2.234261 2 C dyz 131 2.079488 6 C py
48 2.005290 2 C px 52 1.959096 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102055D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.576045 2 C s 125 -7.545118 6 C s
43 -3.053637 2 C s 121 3.048665 6 C s
131 2.592173 6 C py 48 2.561159 2 C px
64 -2.532225 2 C dyy 52 2.393716 2 C px
126 2.163846 6 C px 204 -2.121756 10 H s
Vector 120 Occ=0.000000D+00 E= 1.116480D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.720476 3 C s 126 3.448740 6 C px
95 2.936812 3 C dzz 22 -2.647810 1 Cl s
166 -2.650437 7 Cl s 49 -2.574587 2 C py
93 2.263567 3 C dyy 90 2.178609 3 C dxx
50 -2.027120 2 C pz 97 -1.736337 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121889D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.789166 3 C s 78 -3.207596 3 C py
76 2.775636 3 C s 77 2.339876 3 C px
63 -2.262182 2 C dxz 79 -2.070595 3 C pz
139 -1.929025 6 C dxx 43 -1.915581 2 C s
121 -1.901905 6 C s 150 -1.886290 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143594D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.886941 2 C s 129 -7.849019 6 C s
6 -3.490766 1 Cl s 150 3.478018 7 Cl s
126 -3.345288 6 C px 50 -2.897789 2 C pz
49 -1.976499 2 C py 130 1.938854 6 C px
83 1.865600 3 C pz 79 -1.755400 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.199964D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.675884 2 C s 129 -5.564956 6 C s
79 -2.381477 3 C pz 125 -2.005215 6 C s
47 1.753594 2 C s 77 -1.584703 3 C px
81 1.503725 3 C px 48 1.470944 2 C px
203 -1.378880 10 H s 126 1.357999 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206679D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.766203 3 C s 47 5.361568 2 C s
125 5.272705 6 C s 129 -3.892863 6 C s
51 -3.749312 2 C s 61 -3.578688 2 C dxx
43 -3.388039 2 C s 121 -3.310297 6 C s
139 -3.200377 6 C dxx 94 2.894917 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214522D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.090452 6 C s 51 5.011225 2 C s
77 3.544239 3 C px 48 2.345776 2 C px
6 -2.223025 1 Cl s 150 2.217077 7 Cl s
126 2.189144 6 C px 63 2.172466 2 C dxz
47 1.900574 2 C s 139 -1.852536 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277570D+00
MO Center= -6.0D-01, 9.8D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.354686 6 C s 98 3.147659 4 H s
47 -2.656032 2 C s 108 -2.526385 5 H s
82 -2.324364 3 C py 81 -2.220470 3 C px
121 -2.014383 6 C s 79 1.953055 3 C pz
139 -1.772345 6 C dxx 150 -1.720016 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278049D+00
MO Center= -5.7D-01, 6.1D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.869414 3 C s 76 3.150705 3 C s
47 -2.961790 2 C s 108 -2.765374 5 H s
126 2.296224 6 C px 125 -2.136755 6 C s
22 -2.124859 1 Cl s 98 -2.006899 4 H s
166 -1.981181 7 Cl s 204 -1.897824 10 H s
Vector 128 Occ=0.000000D+00 E= 1.282963D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.232994 6 C s 51 5.155211 2 C s
214 -3.026732 11 H s 184 -3.006120 8 H s
213 -2.442743 11 H s 183 -2.427077 8 H s
166 -2.143420 7 Cl s 22 -2.102030 1 Cl s
128 -1.915229 6 C pz 76 -1.868172 3 C s
Vector 129 Occ=0.000000D+00 E= 1.319327D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.104088 6 C s 51 13.958306 2 C s
47 -9.597702 2 C s 125 9.631030 6 C s
52 4.074139 2 C px 166 3.683846 7 Cl s
130 3.648837 6 C px 121 -3.548604 6 C s
22 -3.511539 1 Cl s 144 -3.527505 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.320272D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.888607 3 C s 51 -14.288813 2 C s
129 -13.079280 6 C s 72 3.327054 3 C s
43 -2.656789 2 C s 76 -2.435762 3 C s
121 -2.364712 6 C s 93 2.245255 3 C dyy
22 2.121138 1 Cl s 82 -2.048047 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350349D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.421441 2 C s 129 -8.400652 6 C s
47 6.571548 2 C s 125 -6.593425 6 C s
22 -3.143172 1 Cl s 166 3.150078 7 Cl s
97 2.956966 4 H s 107 -2.941325 5 H s
79 2.164832 3 C pz 194 -2.067492 9 H s
Vector 132 Occ=0.000000D+00 E= 1.377705D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.980692 3 C s 47 -12.479771 2 C s
125 -12.467479 6 C s 80 8.576989 3 C s
72 -8.068539 3 C s 95 -6.233024 3 C dzz
93 -6.153731 3 C dyy 90 -5.779147 3 C dxx
51 -3.788186 2 C s 43 3.721313 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411309D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.622489 3 C s 47 3.472425 2 C s
125 3.323540 6 C s 64 -2.697768 2 C dyy
141 2.265977 6 C dxz 92 2.241361 3 C dxz
93 -2.178718 3 C dyy 94 -2.107946 3 C dyz
6 -2.000342 1 Cl s 150 -1.978584 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414760D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.558035 2 C s 129 -14.629102 6 C s
22 -3.978883 1 Cl s 166 3.976795 7 Cl s
107 3.331324 5 H s 97 -3.309567 4 H s
125 -3.266373 6 C s 47 3.175675 2 C s
214 2.983662 11 H s 184 -2.948560 8 H s
Vector 135 Occ=0.000000D+00 E= 1.460074D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.496396 3 C s 76 7.926672 3 C s
51 6.556214 2 C s 129 6.442173 6 C s
95 -3.066800 3 C dzz 72 -3.011324 3 C s
64 2.820831 2 C dyy 43 2.739902 2 C s
141 -2.730723 6 C dxz 121 2.690746 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475441D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.676925 2 C s 125 -8.607672 6 C s
61 -4.249612 2 C dxx 43 -3.420828 2 C s
121 3.430082 6 C s 193 3.394423 9 H s
203 -3.401980 10 H s 142 3.092562 6 C dyy
6 2.976087 1 Cl s 150 -2.983972 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502872D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.452322 3 C s 80 -8.809753 3 C s
72 -6.407394 3 C s 125 -5.913223 6 C s
47 -5.825704 2 C s 93 -4.047550 3 C dyy
95 -3.843045 3 C dzz 78 -3.744763 3 C py
97 3.582445 4 H s 107 3.591367 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629700D+00
MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.199164 1 Cl s 150 12.236348 7 Cl s
22 -7.785055 1 Cl s 166 -7.799152 7 Cl s
80 4.588585 3 C s 51 4.189968 2 C s
129 4.203580 6 C s 37 -3.829679 1 Cl dzz
179 -3.796182 7 Cl dyy 181 -3.773095 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657384D+00
MO Center= 1.7D-01, -2.3D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.821119 1 Cl s 150 -11.777128 7 Cl s
47 -5.450252 2 C s 125 5.456750 6 C s
22 -5.156977 1 Cl s 166 5.130737 7 Cl s
51 4.450962 2 C s 129 -4.415012 6 C s
37 -3.589234 1 Cl dzz 179 3.546202 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126646D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.524561 1 Cl py 14 -1.349906 1 Cl py
125 -1.294257 6 C s 47 1.280729 2 C s
215 -1.171871 11 H s 185 1.162577 8 H s
160 1.138658 7 Cl px 162 -1.042580 7 Cl pz
157 -0.995839 7 Cl px 20 -0.980286 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134470D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.454391 1 Cl py 76 -1.440823 3 C s
14 -1.279848 1 Cl py 162 1.230779 7 Cl pz
159 -1.071341 7 Cl pz 20 -0.863971 1 Cl py
91 -0.827636 3 C dxy 160 -0.807647 7 Cl px
165 -0.759762 7 Cl pz 72 0.721565 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161433D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.308392 3 C s 166 -2.620330 7 Cl s
22 -2.604814 1 Cl s 76 -1.457041 3 C s
54 -1.296350 2 C pz 82 -1.083814 3 C py
160 -1.085394 7 Cl px 16 1.064891 1 Cl px
157 0.939291 7 Cl px 13 -0.930691 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167071D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.726542 6 C s 51 2.701569 2 C s
16 -1.525987 1 Cl px 13 1.320066 1 Cl px
161 -1.191162 7 Cl py 185 -1.156711 8 H s
215 1.158946 11 H s 22 -1.118747 1 Cl s
166 1.121893 7 Cl s 158 1.029428 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193234D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.327846 3 C s 51 -2.092884 2 C s
129 -2.100673 6 C s 125 -1.137539 6 C s
47 -1.108755 2 C s 166 -0.986214 7 Cl s
22 -0.979504 1 Cl s 16 0.957303 1 Cl px
172 0.819353 7 Cl dxz 195 0.816052 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213994D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.178394 2 C s 129 -2.136882 6 C s
83 -1.328367 3 C pz 82 1.217465 3 C py
125 1.121768 6 C s 47 -1.093363 2 C s
99 -0.913502 4 H s 109 0.916802 5 H s
108 0.878938 5 H s 98 -0.873387 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241703D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.565090 3 C s 80 3.130969 3 C s
47 -2.467077 2 C s 125 -2.343854 6 C s
72 -1.423351 3 C s 18 -1.368623 1 Cl pz
161 -1.218650 7 Cl py 93 -1.023731 3 C dyy
15 0.997951 1 Cl pz 90 -0.979719 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242054D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.773420 6 C s 47 2.634671 2 C s
150 1.130351 7 Cl s 6 -1.123491 1 Cl s
121 1.004789 6 C s 43 -0.975140 2 C s
171 0.891851 7 Cl dxy 27 -0.886134 1 Cl dxy
172 0.820069 7 Cl dxz 61 -0.800078 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258653D+00
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.554666 3 C s 76 7.191023 3 C s
51 -3.933226 2 C s 129 -3.945801 6 C s
47 -3.645258 2 C s 125 -3.597821 6 C s
72 -1.942623 3 C s 126 1.269807 6 C px
27 1.250093 1 Cl dxy 93 -1.064363 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292829D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.020586 2 C s 129 -3.011748 6 C s
22 -1.739072 1 Cl s 166 1.731527 7 Cl s
18 1.360793 1 Cl pz 131 1.309934 6 C py
52 1.069372 2 C px 15 -0.995657 1 Cl pz
174 0.870699 7 Cl dyz 161 -0.827208 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323742D+00
MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.494026 2 C s 129 -2.501856 6 C s
83 -1.175018 3 C pz 82 1.155635 3 C py
125 1.130769 6 C s 47 -1.121121 2 C s
99 -0.951327 4 H s 109 0.953580 5 H s
30 0.920742 1 Cl dyz 183 0.852068 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365634D+00
MO Center= 1.8D-01, -2.3D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.185408 6 C s 51 3.082359 2 C s
52 1.991423 2 C px 132 1.407330 6 C pz
131 1.266105 6 C py 215 1.093306 11 H s
185 -1.084550 8 H s 214 1.052896 11 H s
184 -1.035790 8 H s 28 1.002540 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371759D+00
MO Center= 1.1D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.498226 3 C s 80 3.546555 3 C s
51 -3.042068 2 C s 129 -2.954314 6 C s
72 -2.265735 3 C s 47 -1.960902 2 C s
125 -1.945853 6 C s 78 -1.635877 3 C py
95 -1.418888 3 C dzz 93 -1.301630 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414004D+00
MO Center= 5.3D-02, -7.0D-02, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.688864 3 C s 51 -3.364886 2 C s
129 -3.355346 6 C s 76 -2.110104 3 C s
125 1.678214 6 C s 47 1.653996 2 C s
6 -1.227852 1 Cl s 150 -1.227826 7 Cl s
34 -1.057911 1 Cl dxz 28 1.041722 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533428D+00
MO Center= 4.5D-02, -5.6D-02, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.210519 1 Cl s 150 -4.226120 7 Cl s
51 -3.025086 2 C s 129 3.015119 6 C s
47 -2.875910 2 C s 125 2.857855 6 C s
50 1.824436 2 C pz 127 -1.425140 6 C py
185 1.421189 8 H s 215 -1.421549 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547826D+00
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.612960 1 Cl s 150 4.615825 7 Cl s
76 -3.731996 3 C s 51 -2.734246 2 C s
129 -2.732781 6 C s 50 1.796292 2 C pz
22 1.394409 1 Cl s 166 1.394794 7 Cl s
127 1.362423 6 C py 32 -1.249358 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594970D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.478888 2 C s 125 -4.459741 6 C s
6 -2.820841 1 Cl s 150 2.798266 7 Cl s
213 2.367957 11 H s 183 -2.344356 8 H s
78 1.463966 3 C py 79 -1.364420 3 C pz
193 -1.261666 9 H s 107 1.188907 5 H s
Vector 157 Occ=0.000000D+00 E= 2.608820D+00
MO Center= -2.2D-01, 3.0D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.748492 3 C s 203 3.100145 10 H s
193 3.069359 9 H s 80 -2.091167 3 C s
48 1.382726 2 C px 125 -1.215714 6 C s
72 -1.148276 3 C s 199 1.117842 9 H px
47 -1.071754 2 C s 52 -1.058578 2 C px
Vector 158 Occ=0.000000D+00 E= 2.662889D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.343040 3 C s 51 -5.640619 2 C s
129 -5.630636 6 C s 76 -4.769709 3 C s
97 3.107127 4 H s 107 3.109288 5 H s
47 2.939720 2 C s 125 2.948797 6 C s
183 -2.503437 8 H s 213 -2.504648 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715173D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.629055 2 C s 129 -6.620712 6 C s
193 2.719035 9 H s 203 -2.704507 10 H s
125 -2.661068 6 C s 47 2.621872 2 C s
48 2.321470 2 C px 107 2.299063 5 H s
97 -2.285536 4 H s 22 -2.014168 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773903D+00
MO Center= -4.0D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.722292 6 C s 51 2.298205 2 C s
47 -2.207085 2 C s 183 2.065443 8 H s
213 1.904224 11 H s 125 -1.874202 6 C s
97 1.397117 4 H s 107 1.287022 5 H s
203 1.287178 10 H s 78 -1.262323 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776288D+00
MO Center= -3.4D-01, 4.2D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.879571 2 C s 129 -2.558968 6 C s
125 -2.344682 6 C s 47 2.063966 2 C s
6 -1.988891 1 Cl s 150 1.983758 7 Cl s
79 -1.391590 3 C pz 213 1.268153 11 H s
48 1.240420 2 C px 107 1.091623 5 H s
Vector 162 Occ=0.000000D+00 E= 2.798013D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.336758 2 C s 129 -3.324378 6 C s
193 3.122966 9 H s 203 -3.125942 10 H s
48 3.000116 2 C px 97 2.610316 4 H s
107 -2.586232 5 H s 127 2.510608 6 C py
47 2.453374 2 C s 125 -2.456722 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904688D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.318971 3 C s 193 -2.068519 9 H s
203 -2.073798 10 H s 47 2.010753 2 C s
125 2.010376 6 C s 51 -1.606279 2 C s
129 -1.609779 6 C s 213 -0.790464 11 H s
183 -0.777740 8 H s 98 -0.671448 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066815D+00
MO Center= -2.9D-01, 4.3D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.221460 11 H s 183 2.203110 8 H s
76 -1.780426 3 C s 128 1.233728 6 C pz
141 1.060285 6 C dxz 129 0.997026 6 C s
51 0.975837 2 C s 49 0.934099 2 C py
62 0.870587 2 C dxy 64 -0.820025 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071660D+00
MO Center= -3.9D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.095883 9 H s 203 2.091284 10 H s
97 2.058094 4 H s 107 -2.057752 5 H s
79 1.933802 3 C pz 48 -1.498278 2 C px
125 1.477147 6 C s 47 -1.447865 2 C s
128 -1.414909 6 C pz 78 -1.290039 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136281D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.054716 3 C s 47 -3.584540 2 C s
125 -3.600906 6 C s 80 3.248212 3 C s
51 -2.002338 2 C s 129 -1.974950 6 C s
78 -1.552936 3 C py 97 1.507472 4 H s
107 1.513864 5 H s 126 1.333646 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150004D+00
MO Center= -4.5D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.557981 2 C pz 47 1.458545 2 C s
125 -1.418914 6 C s 77 1.304046 3 C px
126 1.201493 6 C px 82 -1.107930 3 C py
81 -1.032667 3 C px 128 0.943803 6 C pz
78 0.924324 3 C py 131 0.925276 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176837D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.852331 6 C py 77 -1.469687 3 C px
18 -1.423048 1 Cl pz 50 -1.383273 2 C pz
79 -1.330811 3 C pz 6 -1.288296 1 Cl s
49 -1.291087 2 C py 97 -1.278314 4 H s
150 1.282653 7 Cl s 107 1.268871 5 H s
Vector 169 Occ=0.000000D+00 E= 3.198821D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.921536 3 C s 51 -2.120901 2 C s
129 -2.131148 6 C s 50 -1.749124 2 C pz
80 1.627722 3 C s 46 -1.547797 2 C pz
18 -1.421023 1 Cl pz 124 1.229260 6 C pz
121 -1.202936 6 C s 43 -1.182357 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256196D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.144313 2 C s 125 -4.123362 6 C s
203 -2.593503 10 H s 43 -2.570463 2 C s
193 2.582373 9 H s 121 2.562644 6 C s
61 -2.145022 2 C dxx 183 2.003135 8 H s
213 -1.985457 11 H s 126 1.875493 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280146D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.074037 3 C s 125 -2.389310 6 C s
47 -2.327729 2 C s 129 2.156451 6 C s
51 2.123173 2 C s 80 -2.036569 3 C s
78 -1.490417 3 C py 193 1.324992 9 H s
203 1.295492 10 H s 62 -1.218005 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309132D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.753761 3 C s 51 -3.011353 2 C s
129 -2.909509 6 C s 126 -1.295060 6 C px
72 -1.110153 3 C s 62 1.056550 2 C dxy
94 -1.002284 3 C dyz 48 0.963411 2 C px
90 -0.869458 3 C dxx 49 0.810200 2 C py
Vector 173 Occ=0.000000D+00 E= 3.314625D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.374992 6 C s 51 2.222853 2 C s
47 -1.774283 2 C s 125 1.763569 6 C s
43 0.991790 2 C s 121 -0.974941 6 C s
65 -0.950498 2 C dyz 137 -0.915903 6 C dyz
140 -0.845769 6 C dxy 144 -0.843207 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351130D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.899208 2 C s 129 -3.873754 6 C s
79 -2.176059 3 C pz 49 -1.602410 2 C py
62 -1.593505 2 C dxy 183 -1.475314 8 H s
213 1.467196 11 H s 78 1.296316 3 C py
193 -1.234776 9 H s 203 1.237155 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392673D+00
MO Center= -6.5D-01, 8.9D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.724780 3 C px 51 3.512553 2 C s
129 -3.488683 6 C s 125 3.159016 6 C s
47 -3.100517 2 C s 81 1.965780 3 C px
79 -1.659202 3 C pz 78 -1.603789 3 C py
49 -1.528763 2 C py 126 -1.523645 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397490D+00
MO Center= -4.3D-01, 6.1D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.580042 6 C s 51 3.517823 2 C s
213 2.537386 11 H s 183 -2.488534 8 H s
107 1.932646 5 H s 97 -1.896823 4 H s
128 1.898791 6 C pz 48 1.811963 2 C px
124 1.808266 6 C pz 203 -1.589590 10 H s
Vector 177 Occ=0.000000D+00 E= 3.400322D+00
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.145970 8 H s 213 2.088631 11 H s
80 1.916723 3 C s 92 -1.657640 3 C dxz
49 1.647861 2 C py 72 -1.651861 3 C s
129 -1.573955 6 C s 97 1.547079 4 H s
51 -1.537724 2 C s 107 1.516787 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413929D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.056307 3 C s 80 1.841571 3 C s
47 -1.812628 2 C s 125 -1.713314 6 C s
94 1.559586 3 C dyz 126 1.503099 6 C px
92 1.423650 3 C dxz 50 -1.137456 2 C pz
65 -1.089189 2 C dyz 78 -1.092935 3 C py
Vector 179 Occ=0.000000D+00 E= 3.489244D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.593158 3 C s 72 2.528993 3 C s
97 -2.490381 4 H s 107 -2.474114 5 H s
47 -2.152474 2 C s 125 -2.139249 6 C s
126 1.908538 6 C px 92 -1.804066 3 C dxz
93 1.782773 3 C dyy 193 -1.683436 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505237D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.769980 3 C dxy 85 -1.397268 3 C dxy
80 1.278711 3 C s 63 1.236261 2 C dxz
140 1.059699 6 C dxy 92 0.938313 3 C dxz
97 0.903984 4 H s 94 -0.877710 3 C dyz
107 0.878817 5 H s 88 0.795846 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558167D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.603630 4 H s 107 -3.610199 5 H s
51 3.424792 2 C s 129 -3.424702 6 C s
75 2.414008 3 C pz 47 -2.293995 2 C s
125 2.299732 6 C s 92 -2.124026 3 C dxz
93 -1.901331 3 C dyy 79 1.831568 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581755D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.782788 2 C s 129 -2.715030 6 C s
47 -2.156633 2 C s 125 1.922699 6 C s
63 -1.632132 2 C dxz 203 -1.607289 10 H s
143 1.549316 6 C dyz 141 1.435821 6 C dxz
140 1.307478 6 C dxy 48 -1.100196 2 C px
Vector 183 Occ=0.000000D+00 E= 3.586680D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.808831 9 H s 203 2.540852 10 H s
95 -2.403385 3 C dzz 76 2.169968 3 C s
61 -2.091813 2 C dxx 94 1.966586 3 C dyz
72 -1.877015 3 C s 213 -1.859014 11 H s
183 -1.685307 8 H s 48 1.567562 2 C px
Vector 184 Occ=0.000000D+00 E= 3.680544D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.556676 3 C s 51 -4.769315 2 C s
129 -4.738401 6 C s 98 -1.155832 4 H s
108 -1.152730 5 H s 122 -1.103955 6 C px
130 1.005681 6 C px 91 -0.982812 3 C dxy
203 0.916615 10 H s 74 0.906107 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724207D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.183463 6 C s 51 2.168522 2 C s
48 1.239213 2 C px 52 1.221588 2 C px
125 -1.141964 6 C s 47 1.132884 2 C s
128 1.101329 6 C pz 6 -0.967839 1 Cl s
79 -0.965848 3 C pz 150 0.966339 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777513D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.231738 3 C s 129 -1.923117 6 C s
51 -1.896583 2 C s 76 1.707785 3 C s
125 -0.958517 6 C s 47 -0.947190 2 C s
57 -0.577731 2 C dxz 166 0.569575 7 Cl s
22 0.564016 1 Cl s 48 -0.565162 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785696D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.898156 2 C s 125 -0.881400 6 C s
141 -0.672616 6 C dxz 62 0.633628 2 C dxy
51 -0.613110 2 C s 129 0.615652 6 C s
79 -0.583107 3 C pz 213 -0.520942 11 H s
183 0.517591 8 H s 64 -0.485697 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829179D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.470706 3 C s 129 -2.674542 6 C s
51 -2.656422 2 C s 76 -1.752509 3 C s
78 1.161789 3 C py 97 -1.162879 4 H s
107 -1.159109 5 H s 72 1.081070 3 C s
108 -0.959856 5 H s 98 -0.947305 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847118D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.355073 3 C pz 193 -1.226954 9 H s
203 1.226755 10 H s 98 1.065461 4 H s
79 1.047380 3 C pz 108 -1.047107 5 H s
78 -1.023227 3 C py 61 0.974102 2 C dxx
43 0.889034 2 C s 121 -0.891543 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883329D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.305174 3 C s 129 -1.992357 6 C s
51 -1.962707 2 C s 82 -0.679432 3 C py
97 -0.640089 4 H s 107 -0.629337 5 H s
128 0.607264 6 C pz 150 -0.599167 7 Cl s
6 -0.595968 1 Cl s 100 -0.570253 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924830D+00
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.052172 2 C s 129 -3.018632 6 C s
79 -1.608613 3 C pz 49 -1.133054 2 C py
6 0.969407 1 Cl s 150 -0.965873 7 Cl s
47 -0.898765 2 C s 125 0.876155 6 C s
81 0.860200 3 C px 126 -0.841965 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951403D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.515400 2 C s 129 -2.477898 6 C s
50 -1.146943 2 C pz 127 0.984082 6 C py
81 0.854174 3 C px 77 -0.822360 3 C px
82 0.808307 3 C py 130 0.655154 6 C px
191 0.651976 8 H pz 188 -0.608469 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955301D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.444890 3 C s 50 -1.449068 2 C pz
80 1.275449 3 C s 72 -1.253038 3 C s
125 -1.098062 6 C s 47 -1.073819 2 C s
127 -0.991279 6 C py 6 -0.981096 1 Cl s
150 -0.964418 7 Cl s 126 0.921625 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030487D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.409592 2 C s 129 -3.414097 6 C s
22 -1.196110 1 Cl s 166 1.197176 7 Cl s
193 -1.184649 9 H s 203 1.183910 10 H s
77 -1.170655 3 C px 122 -1.039080 6 C px
209 -0.748271 10 H px 81 0.743024 3 C px
Vector 195 Occ=0.000000D+00 E= 4.053846D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.454719 3 C s 47 -2.842201 2 C s
125 -2.815992 6 C s 80 2.624430 3 C s
78 -1.401693 3 C py 72 -1.263827 3 C s
48 -1.177541 2 C px 51 -1.115712 2 C s
126 1.089861 6 C px 129 -1.058898 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089435D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.486893 2 C s 129 -4.481371 6 C s
22 -2.092630 1 Cl s 166 2.086823 7 Cl s
125 -1.678377 6 C s 47 1.668428 2 C s
6 1.139639 1 Cl s 150 -1.137692 7 Cl s
73 -1.101274 3 C px 184 -1.034703 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138896D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.719169 3 C s 76 2.426409 3 C s
72 -1.365121 3 C s 78 -1.312945 3 C py
95 -1.130927 3 C dzz 77 0.956647 3 C px
47 0.951535 2 C s 125 0.952133 6 C s
126 -0.933796 6 C px 61 -0.921584 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.320949D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.654362 1 Cl s 150 5.659314 7 Cl s
51 4.106067 2 C s 129 4.108061 6 C s
22 -3.966477 1 Cl s 166 -3.967646 7 Cl s
5 2.717321 1 Cl s 149 2.719606 7 Cl s
37 -2.189607 1 Cl dzz 179 -2.132455 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399881D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.617707 1 Cl s 150 -8.618018 7 Cl s
5 4.689323 1 Cl s 149 -4.689568 7 Cl s
32 -3.225942 1 Cl dxx 35 -3.208215 1 Cl dyy
176 3.221042 7 Cl dxx 179 3.166991 7 Cl dyy
181 3.178738 7 Cl dzz 37 -3.131412 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411545D+00
MO Center= -4.5D-03, 7.0D-03, 3.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.815776 1 Cl s 150 6.808845 7 Cl s
5 3.591638 1 Cl s 149 3.590054 7 Cl s
32 -2.564926 1 Cl dxx 35 -2.561015 1 Cl dyy
176 -2.546290 7 Cl dxx 181 -2.503362 7 Cl dzz
179 -2.478098 7 Cl dyy 37 -2.409068 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645013D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.596240 6 C s 51 5.544740 2 C s
22 -1.974555 1 Cl s 166 1.977721 7 Cl s
73 1.413118 3 C px 122 1.151607 6 C px
184 -1.000763 8 H s 214 1.005253 11 H s
77 0.995247 3 C px 45 0.981871 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735257D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.653846 3 C s 51 -3.697704 2 C s
129 -3.639716 6 C s 76 -1.839839 3 C s
72 1.453282 3 C s 47 1.367782 2 C s
125 1.373048 6 C s 90 1.167131 3 C dxx
93 0.991322 3 C dyy 95 0.928735 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863911D+00
MO Center= 5.5D-02, 4.4D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.333278 2 C s 129 -2.042258 6 C s
52 1.404701 2 C px 131 1.099163 6 C py
214 0.985618 11 H s 132 0.875835 6 C pz
184 -0.865340 8 H s 213 -0.857834 11 H s
124 -0.823403 6 C pz 183 0.778662 8 H s
Vector 204 Occ=0.000000D+00 E= 4.864751D+00
MO Center= -6.2D-01, 3.3D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.656761 3 C s 129 -1.483902 6 C s
76 -1.223194 3 C s 44 -1.150360 2 C px
72 1.103396 3 C s 51 -1.012713 2 C s
193 -0.957408 9 H s 93 0.931949 3 C dyy
203 -0.901157 10 H s 95 0.831192 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.923595D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.361173 6 C s 51 2.347659 2 C s
82 1.243501 3 C py 75 1.213755 3 C pz
97 1.106240 4 H s 107 -1.106679 5 H s
83 -1.067805 3 C pz 98 -1.050885 4 H s
108 1.048558 5 H s 74 -0.892687 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592013D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.419338 2 C s 125 -6.399527 6 C s
43 4.219626 2 C s 121 -4.186911 6 C s
55 -2.267406 2 C dxx 58 -2.274472 2 C dyy
60 -2.278568 2 C dzz 136 2.263599 6 C dyy
138 2.263458 6 C dzz 133 2.249089 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599530D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.136630 6 C s 47 4.068942 2 C s
121 4.059555 6 C s 43 4.014840 2 C s
76 3.679359 3 C s 72 3.368195 3 C s
133 -2.013710 6 C dxx 136 -1.986938 6 C dyy
138 -1.982291 6 C dzz 55 -1.966824 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677707D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.694221 3 C s 72 4.989241 3 C s
47 -4.231604 2 C s 125 -4.191805 6 C s
87 -2.759174 3 C dyy 89 -2.764704 3 C dzz
84 -2.728259 3 C dxx 95 -2.629288 3 C dzz
93 -2.569266 3 C dyy 90 -2.491992 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416516D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.818805 7 Cl s 6 3.767464 1 Cl s
149 3.429030 7 Cl s 5 3.381466 1 Cl s
147 -2.237919 7 Cl s 3 -2.207401 1 Cl s
170 -1.869814 7 Cl dxx 173 -1.869967 7 Cl dyy
175 -1.870748 7 Cl dzz 26 -1.842839 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417547D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.808699 1 Cl s 150 -3.755871 7 Cl s
5 3.479508 1 Cl s 149 -3.432806 7 Cl s
3 -2.238016 1 Cl s 147 2.207495 7 Cl s
26 -1.876394 1 Cl dxx 29 -1.878301 1 Cl dyy
31 -1.881787 1 Cl dzz 170 1.851927 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583001D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.123404 1 Cl py 8 2.106682 1 Cl py
156 2.069114 7 Cl pz 153 2.052914 7 Cl pz
14 -1.514364 1 Cl py 159 -1.476756 7 Cl pz
10 -1.167594 1 Cl px 7 -1.158439 1 Cl px
154 -1.024733 7 Cl px 151 -1.016584 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585730D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.372355 1 Cl py 8 2.354144 1 Cl py
156 -1.835359 7 Cl pz 153 -1.821333 7 Cl pz
14 -1.693843 1 Cl py 154 1.485783 7 Cl px
151 1.474321 7 Cl px 159 1.310801 7 Cl pz
157 -1.060476 7 Cl px 17 0.928786 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598056D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.344670 1 Cl px 7 2.329370 1 Cl px
13 -1.691003 1 Cl px 154 1.661473 7 Cl px
151 1.650500 7 Cl px 155 1.631148 7 Cl py
152 1.620621 7 Cl py 157 -1.197233 7 Cl px
158 -1.177654 7 Cl py 129 1.138908 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601135D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.235045 3 C s 10 2.129234 1 Cl px
7 2.115852 1 Cl px 154 -2.023492 7 Cl px
151 -2.010645 7 Cl px 13 -1.538038 1 Cl px
157 1.460192 7 Cl px 155 -1.279132 7 Cl py
152 -1.271180 7 Cl py 11 1.188783 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695823D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.485291 1 Cl pz 12 2.478537 1 Cl pz
152 1.961569 7 Cl py 155 1.956143 7 Cl py
15 -1.943436 1 Cl pz 158 -1.535268 7 Cl py
18 1.461924 1 Cl pz 153 -1.282239 7 Cl pz
156 -1.278655 7 Cl pz 76 -1.245267 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725492D+01
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.541388 1 Cl pz 12 2.528793 1 Cl pz
47 -2.191894 2 C s 125 2.190286 6 C s
15 -2.013101 1 Cl pz 152 -1.814675 7 Cl py
155 -1.805381 7 Cl py 18 1.549058 1 Cl pz
158 1.441309 7 Cl py 153 1.428780 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476855D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.938064 3 C s 125 3.957469 6 C s
47 3.927831 2 C s 72 3.789513 3 C s
43 3.309067 2 C s 121 3.321377 6 C s
68 -2.887251 3 C s 117 -2.448394 6 C s
39 -2.436096 2 C s 80 -2.140217 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495286D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.567057 2 C s 125 -7.561275 6 C s
43 3.529282 2 C s 121 -3.518796 6 C s
39 -3.193707 2 C s 117 3.187886 6 C s
61 -2.456916 2 C dxx 142 2.403299 6 C dyy
66 -2.274516 2 C dzz 144 2.245067 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549504D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.708564 3 C s 47 -5.919551 2 C s
125 -5.902633 6 C s 72 3.568637 3 C s
68 -3.505066 3 C s 95 -2.713988 3 C dzz
80 2.645086 3 C s 93 -2.638222 3 C dyy
90 -2.565520 3 C dxx 87 -2.148541 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211414D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.412348 7 Cl s 2 1.386262 1 Cl s
147 -1.260190 7 Cl s 3 -1.236912 1 Cl s
145 -1.109947 7 Cl s 1 -1.089448 1 Cl s
150 0.861524 7 Cl s 6 0.845846 1 Cl s
149 0.768851 7 Cl s 5 0.754416 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.412413 1 Cl s 146 -1.386329 7 Cl s
3 -1.260516 1 Cl s 147 1.237239 7 Cl s
1 -1.109961 1 Cl s 145 1.089461 7 Cl s
6 0.857353 1 Cl s 150 -0.841262 7 Cl s
5 0.779971 1 Cl s 149 -0.765791 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.970 0.965 0.970
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.966 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.991 0.976 0.982 0.991 0.979 0.890 0.883 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.999 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.890 0.872 0.968 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.977 0.979 0.954 0.958 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.989 0.958 0.727 0.758
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.715 0.750 0.989 0.991 0.987 0.991 0.978 0.988 0.989 0.980
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.994 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.969
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.970 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.972 0.972 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.997 0.960 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.982 0.982 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01467066 y = 0.02257383 z = 0.01488912
moments of inertia (a.u.)
------------------
964.479270709990 84.166497809109 -495.336957941925
84.166497809109 1312.940038109261 54.234429402099
-495.336957941925 54.234429402099 640.478047197817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386528 1.593260 1.823315 -3.803103
1 0 1 0 0.530739 -2.250147 -2.560531 5.341417
1 0 0 1 0.342893 -1.457947 -1.655834 3.456675
2 2 0 0 -24.087162 -146.954836 -140.934524 263.802199
2 1 1 0 0.417447 19.295289 18.337599 -37.215440
2 1 0 1 2.687295 -121.365917 -115.869491 239.922704
2 0 2 0 -27.066930 -58.953056 -56.615621 88.501747
2 0 1 1 0.513086 10.533210 9.648261 -19.668385
2 0 0 2 -24.791605 -220.244132 -210.168993 405.621521
Line search:
step= 1.00 grad=-8.8D-07 hess= 5.3D-07 energy= -1037.576383 mode=accept
new step= 1.00 predicted energy= -1037.576383
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.90149255 -0.00976723 -1.94093379
2 C 6.0000 -1.29756950 -0.16175193 -0.22693239
3 C 6.0000 -0.68392447 0.93628172 0.60322805
4 H 1.0000 -0.93796694 1.91626652 0.19126675
5 H 1.0000 -1.10470376 0.88171633 1.61058009
6 C 6.0000 0.81823077 0.81834282 0.64987581
7 Cl 17.0000 1.35472912 -0.60659930 1.54453877
8 H 1.0000 -0.89284171 -1.14836666 0.06981680
9 H 1.0000 -2.38538694 -0.25562467 -0.16901941
10 H 1.0000 1.35338087 1.67073485 1.07747308
11 H 1.0000 1.22956046 0.68282530 -0.36923720
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.6900848268
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8031029380 5.3414169924 3.4566747729
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1542.6
Time prior to 1st pass: 1542.6
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763833732 -1.32D+03 3.57D-07 6.39D-10 1553.4
8.68D-07 7.10D-10
d= 0,ls=0.0,diis 2 -1037.5763833728 4.18D-10 3.31D-07 5.07D-10 1564.0
8.83D-07 6.44D-10
Total DFT energy = -1037.576383372793
One electron energy = -1967.900454010231
Coulomb energy = 726.852559402361
Exchange-Corr. energy = -74.218573591764
Nuclear repulsion energy = 277.690084826841
Numeric. integr. density = 56.999976197484
Total iterative time = 21.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050206D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565129 6 C s 117 0.455317 6 C s
125 0.058730 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050185D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565129 2 C s 39 0.455316 2 C s
47 0.058708 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044535D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455098 3 C s
76 0.064951 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780919D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609568 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780837D+00
MO Center= -9.0D-01, -9.9D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515625D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.866405 7 Cl py 153 0.864773 7 Cl pz
155 0.232605 7 Cl py 156 0.232157 7 Cl pz
151 -0.133701 7 Cl px 158 0.037612 7 Cl py
159 0.037344 7 Cl pz 154 -0.035896 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515540D+00
MO Center= -9.0D-01, -9.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.013555 1 Cl px 8 -0.681296 1 Cl py
10 0.272105 1 Cl px 11 -0.182903 1 Cl py
9 -0.157794 1 Cl pz 13 0.043897 1 Cl px
12 -0.042370 1 Cl pz 14 -0.029463 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515186D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.861912 7 Cl pz 152 0.805862 7 Cl py
151 -0.351162 7 Cl px 156 -0.231407 7 Cl pz
155 0.216368 7 Cl py 154 -0.094284 7 Cl px
159 -0.037577 7 Cl pz 158 0.035335 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515102D+00
MO Center= -9.0D-01, -9.5D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195123 1 Cl pz 12 0.320876 1 Cl pz
8 -0.295228 1 Cl py 11 -0.079260 1 Cl py
15 0.052262 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505588D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.172919 7 Cl px 152 0.340353 7 Cl py
154 0.314822 7 Cl px 153 -0.159658 7 Cl pz
155 0.091354 7 Cl py 157 0.050210 7 Cl px
156 -0.042853 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505509D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982602 1 Cl py 7 0.699384 1 Cl px
11 0.263739 1 Cl py 9 0.249849 1 Cl pz
10 0.187721 1 Cl px 12 0.067062 1 Cl pz
14 0.042063 1 Cl py 13 0.029943 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138613D+00
MO Center= -1.6D-02, 2.1D-02, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.396587 1 Cl s 149 0.395757 7 Cl s
4 -0.215347 1 Cl s 148 -0.214881 7 Cl s
43 0.192675 2 C s 121 0.192441 6 C s
72 0.143255 3 C s 6 0.118000 1 Cl s
150 0.117701 7 Cl s 3 -0.115997 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115848D+00
MO Center= 1.1D-01, -1.4D-01, -8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.467055 1 Cl s 149 -0.468116 7 Cl s
4 -0.254039 1 Cl s 148 0.254609 7 Cl s
43 0.159846 2 C s 121 -0.160096 6 C s
6 0.149211 1 Cl s 150 -0.149531 7 Cl s
3 -0.136872 1 Cl s 147 0.137178 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005300D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329892 1 Cl s 149 0.329607 7 Cl s
72 -0.327518 3 C s 4 -0.177566 1 Cl s
148 -0.177408 7 Cl s 43 -0.169235 2 C s
121 -0.169529 6 C s 6 0.119651 1 Cl s
150 0.119533 7 Cl s 68 0.118629 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115086D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315770 2 C s 121 -0.315706 6 C s
5 -0.248214 1 Cl s 149 0.248132 7 Cl s
4 0.133673 1 Cl s 148 -0.133618 7 Cl s
6 -0.108020 1 Cl s 150 0.107930 7 Cl s
39 -0.104514 2 C s 117 0.104475 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268290D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267757 3 C s 43 -0.207498 2 C s
121 -0.207547 6 C s 5 0.160330 1 Cl s
149 0.160283 7 Cl s 76 0.136446 3 C s
122 -0.098618 6 C px 18 -0.094346 1 Cl pz
68 -0.094491 3 C s 45 0.093713 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252226D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183483 2 C px 80 -0.180619 3 C s
193 -0.146553 9 H s 203 -0.146523 10 H s
16 0.130663 1 Cl px 40 0.126230 2 C px
124 -0.116532 6 C pz 123 -0.114374 6 C py
48 0.104542 2 C px 74 -0.096555 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143455D-01
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159328 3 C pz 124 0.142930 6 C pz
18 -0.139403 1 Cl pz 45 -0.139271 2 C py
51 0.139600 2 C s 129 -0.138803 6 C s
160 -0.124004 7 Cl px 161 0.120805 7 Cl py
183 0.119659 8 H s 213 -0.119230 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761715D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206549 1 Cl pz 162 0.197652 7 Cl pz
123 0.158690 6 C py 9 -0.130515 1 Cl pz
73 0.126352 3 C px 46 -0.124973 2 C pz
161 -0.123392 7 Cl py 153 -0.122699 7 Cl pz
6 -0.115731 1 Cl s 127 0.115533 6 C py
Vector 22 Occ=1.000000D+00 E=-6.576388D-01
MO Center= 4.0D-02, -5.4D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250173 1 Cl pz 161 0.247956 7 Cl py
9 -0.156745 1 Cl pz 152 -0.154125 7 Cl py
124 0.140359 6 C pz 160 -0.136062 7 Cl px
46 -0.129007 2 C pz 45 0.125383 2 C py
15 0.114559 1 Cl pz 158 0.112520 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344730D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214554 1 Cl px 44 0.170135 2 C px
122 0.169712 6 C px 73 -0.152899 3 C px
161 0.147323 7 Cl py 48 0.131731 2 C px
7 -0.130467 1 Cl px 160 0.128843 7 Cl px
40 0.112806 2 C px 193 -0.112350 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166186D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250911 7 Cl pz 17 0.204056 1 Cl py
18 -0.167111 1 Cl pz 153 -0.153021 7 Cl pz
74 -0.144609 3 C py 8 -0.123479 1 Cl py
97 -0.120297 4 H s 107 -0.120408 5 H s
159 0.113035 7 Cl pz 165 0.111053 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848438D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199049 7 Cl py 18 0.190867 1 Cl pz
75 0.186666 3 C pz 97 -0.175551 4 H s
107 0.175351 5 H s 51 -0.154091 2 C s
129 0.153713 6 C s 74 -0.145670 3 C py
79 0.140877 3 C pz 71 0.129196 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.588050D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329621 7 Cl pz 16 0.274308 1 Cl px
17 -0.249934 1 Cl py 153 -0.196254 7 Cl pz
165 0.187863 7 Cl pz 161 0.175195 7 Cl py
7 -0.162191 1 Cl px 19 0.160364 1 Cl px
8 0.148047 1 Cl py 159 0.147392 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.465966D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.508837 3 C s 16 -0.352072 1 Cl px
160 0.338614 7 Cl px 7 0.209877 1 Cl px
19 -0.210214 1 Cl px 151 -0.202007 7 Cl px
163 0.200837 7 Cl px 161 0.187909 7 Cl py
17 -0.168097 1 Cl py 13 -0.157713 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.402992D-01
MO Center= 1.9D-02, -3.1D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316677 1 Cl py 162 0.270565 7 Cl pz
8 -0.186478 1 Cl py 20 0.184967 1 Cl py
160 -0.180465 7 Cl px 153 -0.158692 7 Cl pz
165 0.156157 7 Cl pz 16 -0.151921 1 Cl px
14 0.139887 1 Cl py 161 0.130465 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321892D-01
MO Center= 6.9D-02, -9.7D-02, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362373 7 Cl px 17 0.312434 1 Cl py
163 0.218515 7 Cl px 151 -0.215672 7 Cl px
16 0.213441 1 Cl px 20 0.187634 1 Cl py
8 -0.185374 1 Cl py 157 0.162231 7 Cl px
14 0.139239 1 Cl py 19 0.131772 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769654D-01
MO Center= 1.8D-02, 3.9D-03, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.600192 6 C s 51 1.581285 2 C s
166 -1.128080 7 Cl s 22 -1.109634 1 Cl s
80 -1.002777 3 C s 125 0.744071 6 C s
47 0.738682 2 C s 54 -0.486121 2 C pz
131 -0.439179 6 C py 21 -0.405573 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.701193D-01
MO Center= -2.5D-02, 6.7D-03, -1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.064688 2 C s 129 1.034748 6 C s
22 1.019508 1 Cl s 166 -0.999472 7 Cl s
54 0.500896 2 C pz 25 0.386910 1 Cl pz
21 0.376420 1 Cl pz 47 -0.366358 2 C s
131 -0.358298 6 C py 125 0.352332 6 C s
Vector 32 Occ=0.000000D+00 E=-1.452858D-01
MO Center= -8.0D-02, 1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.313547 3 C s 76 0.871328 3 C s
185 -0.760421 8 H s 215 -0.762598 11 H s
53 -0.534335 2 C py 195 -0.491922 9 H s
205 -0.494348 10 H s 22 0.436871 1 Cl s
130 0.436561 6 C px 166 0.436120 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193276D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.156614 3 C s 215 1.166331 11 H s
185 1.125446 8 H s 129 -1.119191 6 C s
51 -1.079452 2 C s 109 -0.739714 5 H s
99 -0.689164 4 H s 195 -0.653409 9 H s
205 -0.613904 10 H s 76 0.610499 3 C s
Vector 34 Occ=0.000000D+00 E=-1.189172D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.025043 4 H s 109 -0.990593 5 H s
51 0.835164 2 C s 185 -0.802212 8 H s
129 -0.772900 6 C s 205 0.761326 10 H s
215 0.740962 11 H s 195 -0.728881 9 H s
83 0.691660 3 C pz 98 0.418158 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062405D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.472990 6 C py 195 1.454807 9 H s
205 -1.452865 10 H s 99 1.315528 4 H s
109 -1.318857 5 H s 82 -1.153297 3 C py
54 -1.070988 2 C pz 81 -1.029319 3 C px
52 1.014793 2 C px 22 -0.791041 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773702D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.130946 3 C s 195 1.918993 9 H s
205 1.923093 10 H s 129 -1.733214 6 C s
51 -1.721999 2 C s 99 -1.434806 4 H s
109 -1.433999 5 H s 215 -0.797300 11 H s
185 -0.789425 8 H s 131 -0.772972 6 C py
Vector 37 Occ=0.000000D+00 E=-8.517859D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.686082 3 C s 51 -10.588434 2 C s
129 -10.597277 6 C s 82 -3.020762 3 C py
130 2.930623 6 C px 52 -2.268425 2 C px
76 2.229493 3 C s 81 2.203958 3 C px
53 -2.145322 2 C py 83 -1.937292 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.719017D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.311687 8 H s 215 -2.312379 11 H s
99 1.281789 4 H s 109 -1.281192 5 H s
195 -1.210828 9 H s 205 1.206803 10 H s
132 -1.037745 6 C pz 54 -0.976763 2 C pz
22 -0.814948 1 Cl s 166 0.801467 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.221428D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.287775 2 C s 129 -5.249642 6 C s
130 2.780753 6 C px 53 2.263993 2 C py
52 1.942523 2 C px 83 1.871553 3 C pz
99 1.531173 4 H s 109 -1.528717 5 H s
22 -1.400379 1 Cl s 166 1.393083 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285828D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.573493 3 C s 22 2.475029 1 Cl s
166 2.484107 7 Cl s 129 -1.949677 6 C s
51 -1.931566 2 C s 54 1.534908 2 C pz
82 1.368792 3 C py 131 1.335874 6 C py
25 1.133931 1 Cl pz 81 -1.005938 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201511D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.079726 2 C s 129 -5.070775 6 C s
22 -2.618839 1 Cl s 166 2.585413 7 Cl s
99 -2.391472 4 H s 109 2.393016 5 H s
185 -2.005001 8 H s 215 2.003755 11 H s
131 1.983968 6 C py 52 1.853763 2 C px
Vector 42 Occ=0.000000D+00 E=-3.426370D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.054513 3 C s 166 -1.671229 7 Cl s
22 -1.645723 1 Cl s 51 -1.574717 2 C s
129 -1.441850 6 C s 25 -1.388562 1 Cl pz
167 1.308045 7 Cl px 195 0.940675 9 H s
205 0.937212 10 H s 52 0.798332 2 C px
Vector 43 Occ=0.000000D+00 E=-2.875003D-02
MO Center= -1.8D-01, 2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.670629 3 C s 51 -8.777494 2 C s
129 -8.656540 6 C s 130 3.531339 6 C px
82 -2.561683 3 C py 54 -2.316708 2 C pz
52 -2.166217 2 C px 53 -1.961363 2 C py
81 1.837412 3 C px 76 1.739613 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772655D-02
MO Center= 3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.582688 6 C s 51 10.477016 2 C s
81 4.793531 3 C px 130 3.426014 6 C px
53 3.402840 2 C py 83 2.438643 3 C pz
82 1.897392 3 C py 54 1.609115 2 C pz
25 -1.317495 1 Cl pz 132 -1.247315 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.599656D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.427438 3 C s 51 -1.689482 2 C s
129 -1.685744 6 C s 76 -1.666263 3 C s
166 1.502180 7 Cl s 22 1.482708 1 Cl s
82 -1.318565 3 C py 131 1.202074 6 C py
205 -1.180736 10 H s 195 -1.169752 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232245D-02
MO Center= -1.4D-02, 2.8D-02, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.437774 6 C py 52 1.386629 2 C px
81 -1.382635 3 C px 169 -1.321352 7 Cl pz
82 -1.214056 3 C py 23 -1.147121 1 Cl px
24 0.909764 1 Cl py 51 -0.824638 2 C s
132 0.791068 6 C pz 53 -0.680785 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107359D-02
MO Center= -1.1D-01, 7.7D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.392304 2 C s 80 -4.031808 3 C s
53 2.947017 2 C py 132 -2.534115 6 C pz
129 -2.235855 6 C s 22 -2.009992 1 Cl s
166 1.911995 7 Cl s 83 1.826351 3 C pz
109 1.540334 5 H s 54 -1.341140 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.081083D-02
MO Center= -5.1D-02, 1.5D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.961544 3 C s 129 -10.206183 6 C s
51 -8.311880 2 C s 82 -1.971737 3 C py
81 1.840356 3 C px 99 -1.697846 4 H s
205 1.652987 10 H s 195 1.433556 9 H s
130 1.395511 6 C px 184 1.255819 8 H s
Vector 49 Occ=0.000000D+00 E= 6.504845D-03
MO Center= -2.6D-01, 3.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.353423 6 C s 51 14.188216 2 C s
83 4.022137 3 C pz 81 3.752345 3 C px
22 -3.547439 1 Cl s 166 3.558953 7 Cl s
215 2.902675 11 H s 185 -2.845488 8 H s
99 2.558635 4 H s 109 -2.560987 5 H s
Vector 50 Occ=0.000000D+00 E= 7.618667D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.585649 2 C s 129 10.352078 6 C s
80 -8.327935 3 C s 82 3.218072 3 C py
132 -2.761294 6 C pz 185 -2.461514 8 H s
215 -2.428824 11 H s 81 -2.318855 3 C px
83 2.115498 3 C pz 52 2.049789 2 C px
Vector 51 Occ=0.000000D+00 E= 1.164213D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.360998 2 C s 129 -18.363817 6 C s
52 8.456725 2 C px 195 7.446008 9 H s
205 -7.414748 10 H s 22 -7.191706 1 Cl s
166 7.185890 7 Cl s 131 6.945364 6 C py
130 4.584895 6 C px 185 -4.494808 8 H s
Vector 52 Occ=0.000000D+00 E= 1.347040D-02
MO Center= -6.4D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.543122 3 C s 215 3.701031 11 H s
185 3.672611 8 H s 99 -3.496268 4 H s
109 -3.490242 5 H s 129 -2.770169 6 C s
205 -2.650447 10 H s 51 -2.623898 2 C s
195 -2.590979 9 H s 52 -2.517615 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531190D-02
MO Center= 3.9D-01, -6.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.799499 6 C s 51 6.591971 2 C s
185 -4.639197 8 H s 215 -4.145621 11 H s
76 2.933203 3 C s 130 2.115776 6 C px
168 -2.098627 7 Cl py 47 -1.822763 2 C s
125 -1.804945 6 C s 23 1.789356 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.603176D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.327165 2 C s 129 -10.359188 6 C s
81 6.695736 3 C px 99 -5.291893 4 H s
109 5.312633 5 H s 82 4.943517 3 C py
195 -4.222964 9 H s 205 4.068538 10 H s
215 -4.002316 11 H s 53 3.494699 2 C py
Vector 55 Occ=0.000000D+00 E= 3.682180D-02
MO Center= -8.4D-02, 1.2D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.085081 3 C pz 185 7.164467 8 H s
215 -7.162373 11 H s 99 6.769923 4 H s
109 -6.752310 5 H s 53 5.360847 2 C py
132 -4.814842 6 C pz 81 4.043369 3 C px
82 -3.514008 3 C py 130 2.841860 6 C px
Vector 56 Occ=0.000000D+00 E= 3.754196D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.933662 2 C px 129 -4.720605 6 C s
51 4.696209 2 C s 83 -3.692506 3 C pz
132 3.084740 6 C pz 195 3.055322 9 H s
205 -3.025866 10 H s 131 2.935544 6 C py
130 2.706349 6 C px 82 2.560008 3 C py
Vector 57 Occ=0.000000D+00 E= 4.501040D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.604327 3 C s 51 -14.552014 2 C s
129 -14.469531 6 C s 205 6.064596 10 H s
195 6.029286 9 H s 109 -4.664104 5 H s
99 -4.623125 4 H s 53 -4.392974 2 C py
215 -3.434141 11 H s 185 -3.363417 8 H s
Vector 58 Occ=0.000000D+00 E= 4.951504D-02
MO Center= 6.4D-02, -9.1D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.428835 1 Cl s 166 -10.397319 7 Cl s
54 8.326361 2 C pz 82 5.887608 3 C py
81 5.210723 3 C px 131 -5.222118 6 C py
132 4.849423 6 C pz 130 4.326845 6 C px
185 -3.761352 8 H s 215 3.737509 11 H s
Vector 59 Occ=0.000000D+00 E= 7.734039D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.423356 3 C s 129 -21.819913 6 C s
51 -21.471484 2 C s 130 9.635505 6 C px
82 -8.789826 3 C py 54 -7.970794 2 C pz
22 -7.034233 1 Cl s 166 -6.990713 7 Cl s
81 6.505616 3 C px 83 -5.676753 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.203036D-02
MO Center= -8.7D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.472939 6 C s 51 17.965390 2 C s
80 -17.497432 3 C s 166 -14.094785 7 Cl s
22 -14.019658 1 Cl s 131 -5.564975 6 C py
52 4.862460 2 C px 25 -4.356933 1 Cl pz
54 -2.930347 2 C pz 169 2.874233 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.007765D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.563012 2 C s 129 -33.324180 6 C s
81 13.098075 3 C px 130 10.643675 6 C px
53 8.387335 2 C py 52 6.758969 2 C px
82 6.660746 3 C py 22 -6.385713 1 Cl s
166 6.354609 7 Cl s 83 4.642150 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.963426D-02
MO Center= 3.6D-02, -4.2D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.289011 6 C s 51 9.692417 2 C s
52 8.903486 2 C px 131 7.041298 6 C py
215 5.174578 11 H s 185 -5.072243 8 H s
195 5.028701 9 H s 205 -4.990531 10 H s
132 4.474676 6 C pz 83 4.164066 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.069353D-01
MO Center= -5.5D-02, 8.2D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.749322 2 C s 129 32.605162 6 C s
80 -27.916654 3 C s 22 -11.818341 1 Cl s
166 -11.861081 7 Cl s 76 -7.332667 3 C s
185 -4.232405 8 H s 215 -4.176286 11 H s
184 -3.694612 8 H s 214 -3.663037 11 H s
Vector 64 Occ=0.000000D+00 E= 1.471231D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.412925 2 C s 129 -56.108380 6 C s
22 -20.209964 1 Cl s 166 20.276029 7 Cl s
81 9.986972 3 C px 52 8.282504 2 C px
131 8.297845 6 C py 130 6.467203 6 C px
53 5.839388 2 C py 25 -4.979174 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608843D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.696344 3 C s 129 -10.162174 6 C s
22 -9.708095 1 Cl s 51 -9.480833 2 C s
166 -9.467721 7 Cl s 82 -5.429536 3 C py
54 -4.978806 2 C pz 98 -4.967094 4 H s
108 -4.937159 5 H s 76 4.724052 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912822D-01
MO Center= -6.2D-02, 8.4D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.020366 3 C s 80 -9.959801 3 C s
51 6.719201 2 C s 129 6.646127 6 C s
72 -3.070982 3 C s 82 2.977683 3 C py
81 -2.159849 3 C px 83 1.917613 3 C pz
93 -1.640601 3 C dyy 95 -1.641167 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.977771D-01
MO Center= -4.6D-03, 1.1D-02, 3.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.146431 3 C s 166 -4.406729 7 Cl s
22 -4.319751 1 Cl s 82 -2.276918 3 C py
54 -2.224019 2 C pz 81 1.631977 3 C px
76 -1.595845 3 C s 83 -1.491886 3 C pz
130 1.425300 6 C px 132 1.283801 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.221946D-01
MO Center= -9.2D-04, 1.4D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.125908 2 C s 125 -5.131879 6 C s
52 -4.512340 2 C px 131 -3.548043 6 C py
205 2.638258 10 H s 195 -2.618589 9 H s
129 2.548352 6 C s 132 -2.216992 6 C pz
51 -2.200589 2 C s 150 2.168832 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257545D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.256675 2 C s 129 -6.128946 6 C s
52 4.221676 2 C px 130 3.659502 6 C px
131 2.353727 6 C py 195 2.362336 9 H s
205 -2.361021 10 H s 150 2.059804 7 Cl s
6 -2.038141 1 Cl s 81 1.999745 3 C px
Vector 70 Occ=0.000000D+00 E= 2.287144D-01
MO Center= -2.9D-02, 4.4D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.009998 3 C s 22 -7.800833 1 Cl s
166 -7.762731 7 Cl s 51 6.699115 2 C s
129 6.579382 6 C s 131 -5.082861 6 C py
52 4.808414 2 C px 76 3.987844 3 C s
214 -3.541514 11 H s 184 -3.510004 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337713D-01
MO Center= -2.2D-01, 1.8D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.103578 3 C pz 82 4.764723 3 C py
131 -4.238335 6 C py 51 4.202989 2 C s
52 -3.889543 2 C px 109 3.706726 5 H s
99 -3.642183 4 H s 195 -3.518795 9 H s
205 2.788039 10 H s 125 2.501310 6 C s
Vector 72 Occ=0.000000D+00 E= 2.340988D-01
MO Center= -1.0D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.657137 6 C s 51 17.188562 2 C s
22 -7.356357 1 Cl s 166 -7.186565 7 Cl s
47 4.855951 2 C s 80 -4.644573 3 C s
125 4.466794 6 C s 204 -3.994523 10 H s
194 -3.763937 9 H s 205 -3.288747 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534134D-01
MO Center= -9.1D-02, 1.3D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.310029 6 C pz 83 -5.131011 3 C pz
52 4.849523 2 C px 129 -4.848632 6 C s
51 4.822516 2 C s 185 -4.793496 8 H s
215 4.809472 11 H s 53 -3.665776 2 C py
125 -3.517032 6 C s 47 3.480315 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627642D-01
MO Center= 1.4D-02, -1.3D-02, 5.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.732781 3 C s 51 -15.068371 2 C s
129 -15.055783 6 C s 76 -6.534852 3 C s
47 5.147025 2 C s 125 5.149075 6 C s
130 3.697238 6 C px 82 -2.707673 3 C py
53 -2.484392 2 C py 52 -2.241640 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729642D-01
MO Center= 6.1D-04, -4.6D-04, -5.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.133499 6 C s 51 13.005965 2 C s
83 -6.112731 3 C pz 82 5.296418 3 C py
99 -5.291682 4 H s 109 5.283075 5 H s
52 5.048387 2 C px 22 -3.949058 1 Cl s
166 3.947535 7 Cl s 185 -3.933269 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825627D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.593254 3 C s 129 -5.542119 6 C s
51 -5.321936 2 C s 76 -3.379587 3 C s
82 -2.313816 3 C py 6 -1.724093 1 Cl s
81 1.723065 3 C px 150 -1.705273 7 Cl s
83 -1.532317 3 C pz 72 1.362399 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939165D-01
MO Center= -5.3D-02, 7.4D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.142735 2 C s 129 -20.183264 6 C s
52 4.933634 2 C px 81 4.857264 3 C px
166 4.268584 7 Cl s 22 -4.238493 1 Cl s
130 4.036322 6 C px 82 3.155370 3 C py
131 2.662474 6 C py 184 -2.616898 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080052D-01
MO Center= 1.7D-03, 1.3D-03, 9.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.939676 3 C s 51 -8.572519 2 C s
129 -8.499885 6 C s 47 -5.487177 2 C s
125 -5.496382 6 C s 130 2.119861 6 C px
82 -2.042566 3 C py 76 -1.928288 3 C s
54 -1.877562 2 C pz 195 1.852436 9 H s
Vector 79 Occ=0.000000D+00 E= 3.154930D-01
MO Center= -1.0D-01, 1.4D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.475272 2 C s 129 -2.457710 6 C s
52 2.373796 2 C px 205 -1.843548 10 H s
195 1.816704 9 H s 185 -1.750321 8 H s
215 1.753035 11 H s 131 1.502229 6 C py
130 1.391263 6 C px 132 1.343737 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273516D-01
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.866774 2 C s 129 -5.666968 6 C s
82 3.001669 3 C py 81 2.371024 3 C px
109 2.265866 5 H s 99 -2.248043 4 H s
131 -2.162285 6 C py 205 2.030909 10 H s
195 -2.012120 9 H s 83 -1.988590 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.274110D-01
MO Center= 1.5D-02, -1.6D-02, -9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.612597 1 Cl s 166 8.632815 7 Cl s
80 -5.690805 3 C s 129 -4.486311 6 C s
51 -4.455783 2 C s 131 4.344061 6 C py
52 -4.085228 2 C px 47 -3.207580 2 C s
125 -3.204033 6 C s 195 -2.740479 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403569D-01
MO Center= -1.9D-01, 3.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.374704 3 C s 129 -13.363855 6 C s
51 -13.210833 2 C s 166 5.103269 7 Cl s
22 4.619762 1 Cl s 130 2.611869 6 C px
53 -2.051963 2 C py 52 -1.901056 2 C px
109 -1.765185 5 H s 167 -1.696862 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421355D-01
MO Center= -1.9D-01, 2.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.533814 6 C s 47 -6.430323 2 C s
22 5.908623 1 Cl s 166 -5.482930 7 Cl s
82 3.969054 3 C py 81 3.534054 3 C px
131 -3.390667 6 C py 54 2.852291 2 C pz
99 -2.791034 4 H s 109 2.646774 5 H s
Vector 84 Occ=0.000000D+00 E= 3.863186D-01
MO Center= -4.1D-01, 5.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.130503 3 C s 129 -7.433893 6 C s
51 -7.323291 2 C s 76 4.290862 3 C s
22 -3.927345 1 Cl s 166 -3.915587 7 Cl s
205 2.845341 10 H s 195 2.810426 9 H s
82 -2.630845 3 C py 54 -2.541003 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.902141D-01
MO Center= -5.4D-01, 7.8D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.205588 6 C s 47 7.121271 2 C s
51 4.194323 2 C s 129 -4.077609 6 C s
204 3.995443 10 H s 194 -3.956757 9 H s
6 -2.660808 1 Cl s 150 2.646516 7 Cl s
132 -2.431791 6 C pz 52 -2.325338 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950774D-01
MO Center= 1.7D-02, -1.0D-02, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.612372 3 C s 129 -9.269034 6 C s
51 -9.205772 2 C s 47 -6.705629 2 C s
125 -6.737231 6 C s 76 4.542677 3 C s
130 3.339710 6 C px 166 3.112206 7 Cl s
22 3.068970 1 Cl s 53 -2.953715 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005432D-01
MO Center= -7.7D-02, 8.5D-02, 6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.284926 1 Cl s 166 -5.252671 7 Cl s
47 -4.418469 2 C s 125 4.352594 6 C s
131 -3.943450 6 C py 6 -3.062383 1 Cl s
150 3.038063 7 Cl s 52 -2.853206 2 C px
54 2.767081 2 C pz 194 -2.257037 9 H s
Vector 88 Occ=0.000000D+00 E= 4.076726D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.489878 3 C s 47 -3.296285 2 C s
125 -3.289159 6 C s 76 -2.974748 3 C s
78 -2.648703 3 C py 99 -2.630909 4 H s
109 -2.620892 5 H s 77 1.935144 3 C px
214 1.712455 11 H s 79 -1.701106 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.272726D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.517366 6 C s 51 6.405181 2 C s
52 5.060323 2 C px 131 5.052946 6 C py
82 -4.213041 3 C py 98 3.943003 4 H s
108 -3.960406 5 H s 83 3.180623 3 C pz
79 3.000552 3 C pz 81 -2.956516 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291724D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.224351 1 Cl s 166 8.239392 7 Cl s
47 6.108023 2 C s 125 6.080986 6 C s
80 -5.027256 3 C s 6 -3.827962 1 Cl s
150 -3.792791 7 Cl s 54 2.835708 2 C pz
82 2.727352 3 C py 131 2.439960 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323888D-01
MO Center= 9.8D-02, -1.3D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.160346 3 C s 51 15.393173 2 C s
129 15.393271 6 C s 47 6.780187 2 C s
125 6.741187 6 C s 6 -5.461247 1 Cl s
150 -5.472750 7 Cl s 76 -5.425570 3 C s
184 -3.416354 8 H s 214 -3.408628 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668018D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.594605 6 C s 47 6.505887 2 C s
6 5.280102 1 Cl s 150 -5.284221 7 Cl s
77 5.091788 3 C px 51 -4.707819 2 C s
130 -4.671567 6 C px 129 4.493626 6 C s
83 -4.350942 3 C pz 22 -4.256647 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.779987D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.726230 3 C s 76 19.662119 3 C s
51 -16.218201 2 C s 129 -14.999253 6 C s
47 -8.296614 2 C s 125 -7.829325 6 C s
108 -6.769243 5 H s 98 -6.659888 4 H s
72 -4.158232 3 C s 82 -4.053545 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832300D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.843135 6 C s 51 35.315195 2 C s
22 -10.204412 1 Cl s 166 10.032848 7 Cl s
125 -9.811229 6 C s 47 9.532230 2 C s
52 8.079210 2 C px 184 -6.615439 8 H s
214 6.580671 11 H s 82 5.630548 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123375D-01
MO Center= -1.2D-01, 1.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.058658 6 C s 51 -11.654606 2 C s
166 11.520044 7 Cl s 22 11.397897 1 Cl s
80 -8.864477 3 C s 54 3.822776 2 C pz
131 3.707456 6 C py 214 3.532590 11 H s
184 3.498796 8 H s 150 -2.978849 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.240917D-01
MO Center= -4.1D-01, 5.5D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.605415 2 C s 129 -20.298589 6 C s
47 -10.398429 2 C s 125 10.405586 6 C s
22 -5.785280 1 Cl s 166 5.658674 7 Cl s
81 5.139633 3 C px 77 -4.205468 3 C px
130 3.827807 6 C px 53 3.296664 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469260D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.921779 3 C s 126 2.716489 6 C px
47 -2.654427 2 C s 125 -2.653120 6 C s
150 -2.240535 7 Cl s 6 -2.205342 1 Cl s
50 -1.951700 2 C pz 72 -1.944449 3 C s
49 -1.795048 2 C py 98 -1.743958 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552130D-01
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.542374 6 C s 51 17.241833 2 C s
22 -7.866615 1 Cl s 166 7.832584 7 Cl s
81 3.143349 3 C px 79 -2.569815 3 C pz
83 2.414710 3 C pz 6 2.372831 1 Cl s
150 -2.366489 7 Cl s 53 2.292859 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670991D-01
MO Center= -1.2D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.447855 3 C s 51 -18.403882 2 C s
129 -18.234481 6 C s 76 -10.633290 3 C s
82 -3.584124 3 C py 130 3.510871 6 C px
125 3.189701 6 C s 47 3.094099 2 C s
81 2.600202 3 C px 72 2.405443 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915338D-01
MO Center= -5.8D-02, 6.6D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.922345 2 C s 129 -4.659557 6 C s
47 -3.418413 2 C s 125 3.365759 6 C s
79 -2.234924 3 C pz 52 1.885319 2 C px
131 1.540681 6 C py 22 -1.436565 1 Cl s
166 1.409862 7 Cl s 127 -1.298902 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231099D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.253262 2 C s 129 -5.187806 6 C s
47 -2.461282 2 C s 125 2.375440 6 C s
48 -2.048141 2 C px 150 1.502258 7 Cl s
6 -1.454576 1 Cl s 43 1.428486 2 C s
121 -1.408127 6 C s 127 -1.402286 6 C py
Vector 102 Occ=0.000000D+00 E= 6.390053D-01
MO Center= -3.3D-01, 4.4D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.504149 3 C s 125 -9.535694 6 C s
47 -9.486969 2 C s 51 8.047054 2 C s
129 8.072035 6 C s 80 -7.393896 3 C s
6 3.868585 1 Cl s 150 3.871750 7 Cl s
72 -3.616717 3 C s 22 -3.366103 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803253D-01
MO Center= 4.9D-02, -6.9D-02, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.551128 2 C s 129 -11.541441 6 C s
47 -10.399582 2 C s 125 10.368455 6 C s
6 6.629539 1 Cl s 150 -6.611441 7 Cl s
22 -4.253814 1 Cl s 166 4.258835 7 Cl s
43 2.654401 2 C s 121 -2.646573 6 C s
Vector 104 Occ=0.000000D+00 E= 6.988243D-01
MO Center= 3.4D-02, -4.4D-02, -2.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.220645 3 C s 6 -6.727723 1 Cl s
150 -6.741861 7 Cl s 72 -4.800777 3 C s
51 -4.454788 2 C s 129 -4.463415 6 C s
47 -3.983198 2 C s 125 -3.953983 6 C s
22 3.664405 1 Cl s 166 3.670212 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852669D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.699488 6 C s 47 5.655875 2 C s
6 -4.705918 1 Cl s 150 4.698005 7 Cl s
83 -3.097737 3 C pz 126 2.230410 6 C px
82 2.186777 3 C py 48 2.146652 2 C px
49 2.108524 2 C py 127 2.000570 6 C py
Vector 106 Occ=0.000000D+00 E= 8.082616D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.372344 3 C s 47 -6.139103 2 C s
125 -6.033035 6 C s 78 -2.519923 3 C py
126 2.183775 6 C px 77 1.843723 3 C px
79 -1.627646 3 C pz 52 1.615581 2 C px
6 1.553650 1 Cl s 150 1.466531 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.367261D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.037005 6 C s 51 5.986382 2 C s
125 -5.713307 6 C s 47 5.676347 2 C s
6 -3.442721 1 Cl s 150 3.417437 7 Cl s
52 2.736018 2 C px 184 -1.893974 8 H s
214 1.900821 11 H s 131 1.748908 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438809D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.250248 3 C s 125 -5.451672 6 C s
47 -5.369326 2 C s 150 2.728488 7 Cl s
6 2.668313 1 Cl s 51 2.440443 2 C s
72 -2.372579 3 C s 78 -2.299338 3 C py
129 2.303177 6 C s 48 -2.217400 2 C px
Vector 109 Occ=0.000000D+00 E= 8.683690D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.790896 2 C px 127 3.607406 6 C py
125 -3.189391 6 C s 47 3.162993 2 C s
129 -2.942275 6 C s 51 2.923616 2 C s
77 -2.293966 3 C px 193 2.254975 9 H s
203 -2.258700 10 H s 78 -2.176307 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891514D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.609540 3 C s 47 -3.582575 2 C s
125 -3.595100 6 C s 76 3.337763 3 C s
51 -2.789069 2 C s 129 -2.731704 6 C s
128 1.951632 6 C pz 49 1.933678 2 C py
72 -1.621855 3 C s 22 -1.375799 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.493649D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.798503 6 C s 6 3.769104 1 Cl s
47 -3.786755 2 C s 150 3.773129 7 Cl s
128 -2.428807 6 C pz 50 2.047294 2 C pz
121 1.395528 6 C s 43 1.388444 2 C s
78 1.379570 3 C py 61 1.346871 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.659074D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.732640 6 C py 47 3.594094 2 C s
125 -3.569170 6 C s 48 3.069747 2 C px
51 2.929768 2 C s 129 -2.938659 6 C s
6 -2.783769 1 Cl s 150 2.775559 7 Cl s
77 -2.145239 3 C px 50 -2.131790 2 C pz
Vector 113 Occ=0.000000D+00 E= 9.870458D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.142945 6 C s 51 3.108878 2 C s
77 2.486469 3 C px 128 2.364474 6 C pz
22 -2.107285 1 Cl s 78 2.114004 3 C py
166 2.106686 7 Cl s 50 1.860138 2 C pz
183 -1.662909 8 H s 213 1.653464 11 H s
Vector 114 Occ=0.000000D+00 E= 9.978006D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.736334 6 C s 51 7.689570 2 C s
79 -5.935579 3 C pz 128 3.988716 6 C pz
78 3.478324 3 C py 49 -2.653301 2 C py
81 2.635989 3 C px 50 2.545125 2 C pz
98 -2.521971 4 H s 108 2.503598 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004101D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.138170 3 C s 125 4.782653 6 C s
47 4.748340 2 C s 6 -3.559453 1 Cl s
150 -3.566867 7 Cl s 76 -2.168775 3 C s
121 -1.864752 6 C s 43 -1.848052 2 C s
61 -1.830429 2 C dxx 127 -1.637445 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014549D+00
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.122839 2 C s 129 6.106226 6 C s
76 -5.806895 3 C s 80 -5.778906 3 C s
47 5.013521 2 C s 125 4.987237 6 C s
78 2.414554 3 C py 22 -2.132877 1 Cl s
48 2.133401 2 C px 166 -2.126102 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076411D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.223142 6 C s 47 6.151346 2 C s
80 -4.053320 3 C s 76 -3.857516 3 C s
126 -2.914158 6 C px 50 2.886390 2 C pz
22 2.156598 1 Cl s 166 2.133350 7 Cl s
72 -1.842327 3 C s 61 -1.743998 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080433D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.608127 2 C s 125 -6.576421 6 C s
77 2.596726 3 C px 51 2.374681 2 C s
129 -2.364439 6 C s 126 2.312748 6 C px
65 2.233733 2 C dyz 131 2.099885 6 C py
52 1.977696 2 C px 48 1.959623 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099080D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.453621 2 C s 125 -7.420324 6 C s
43 -3.015156 2 C s 121 3.009158 6 C s
131 2.591417 6 C py 48 2.529931 2 C px
64 -2.510029 2 C dyy 52 2.405637 2 C px
126 2.117829 6 C px 194 2.109900 9 H s
Vector 120 Occ=0.000000D+00 E= 1.113953D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.738838 3 C s 126 3.404381 6 C px
95 2.943606 3 C dzz 22 -2.620824 1 Cl s
166 -2.624785 7 Cl s 49 -2.605440 2 C py
93 2.261145 3 C dyy 90 2.161207 3 C dxx
50 -1.965103 2 C pz 97 -1.780846 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119952D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.797186 3 C s 78 -3.203831 3 C py
76 2.685710 3 C s 77 2.335868 3 C px
63 -2.321807 2 C dxz 79 -2.068759 3 C pz
139 -1.936334 6 C dxx 150 -1.891490 7 Cl s
6 -1.870441 1 Cl s 43 -1.855158 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141841D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.895337 2 C s 129 -7.855038 6 C s
6 -3.441058 1 Cl s 150 3.428344 7 Cl s
126 -3.347591 6 C px 50 -2.890861 2 C pz
49 -1.976954 2 C py 130 1.933172 6 C px
83 1.856996 3 C pz 79 -1.725817 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.198357D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.765110 2 C s 129 -5.663126 6 C s
79 -2.371737 3 C pz 125 -1.991185 6 C s
47 1.749480 2 C s 77 -1.573200 3 C px
81 1.505496 3 C px 48 1.481426 2 C px
203 -1.372883 10 H s 126 1.356023 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205428D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.833555 3 C s 47 5.326516 2 C s
125 5.241621 6 C s 129 -3.816549 6 C s
51 -3.681005 2 C s 61 -3.585908 2 C dxx
43 -3.383122 2 C s 121 -3.307699 6 C s
139 -3.203849 6 C dxx 94 2.913788 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.213041D+00
MO Center= -4.9D-01, 6.7D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.146953 6 C s 51 5.069621 2 C s
77 3.580341 3 C px 48 2.363255 2 C px
126 2.215612 6 C px 6 -2.203003 1 Cl s
150 2.196319 7 Cl s 63 2.173760 2 C dxz
47 1.900756 2 C s 139 -1.873950 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275474D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.797298 3 C s 76 3.305859 3 C s
125 -2.941325 6 C s 98 -2.690404 4 H s
47 -2.311398 2 C s 126 2.247061 6 C px
140 2.132295 6 C dxy 166 -2.134187 7 Cl s
108 -2.092901 5 H s 22 -2.009781 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276107D+00
MO Center= -7.2D-01, 8.6D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.354750 2 C s 108 3.111272 5 H s
125 -2.807010 6 C s 98 -2.587368 4 H s
82 2.547676 3 C py 79 -2.086957 3 C pz
81 2.068655 3 C px 43 -2.000001 2 C s
62 -1.953820 2 C dxy 6 -1.688302 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278690D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.364675 6 C s 51 5.297647 2 C s
214 -3.037828 11 H s 184 -3.007570 8 H s
213 -2.448316 11 H s 183 -2.428432 8 H s
166 -2.188840 7 Cl s 22 -2.133504 1 Cl s
128 -1.900722 6 C pz 190 -1.871585 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315498D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.950513 6 C s 51 14.550106 2 C s
47 -9.510200 2 C s 125 9.535744 6 C s
52 4.122737 2 C px 166 3.702948 7 Cl s
22 -3.639613 1 Cl s 130 3.623342 6 C px
49 -3.514670 2 C py 121 -3.477875 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318426D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.998488 3 C s 51 -13.937434 2 C s
129 -13.507462 6 C s 72 3.249184 3 C s
43 -2.540965 2 C s 121 -2.435803 6 C s
76 -2.236541 3 C s 93 2.194463 3 C dyy
130 2.045149 6 C px 22 2.020517 1 Cl s
Vector 131 Occ=0.000000D+00 E= 1.348043D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.521085 2 C s 129 -8.502431 6 C s
47 6.729740 2 C s 125 -6.748927 6 C s
22 -3.178483 1 Cl s 166 3.185632 7 Cl s
97 2.897412 4 H s 107 -2.882391 5 H s
79 2.135504 3 C pz 194 -2.107297 9 H s
Vector 132 Occ=0.000000D+00 E= 1.376989D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.843459 3 C s 47 -12.525370 2 C s
125 -12.515638 6 C s 80 8.376079 3 C s
72 -8.088999 3 C s 95 -6.245386 3 C dzz
93 -6.156685 3 C dyy 90 -5.779950 3 C dxx
43 3.741976 2 C s 51 -3.750674 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409900D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.947422 3 C s 47 3.335210 2 C s
125 3.177100 6 C s 64 -2.652046 2 C dyy
93 -2.245183 3 C dyy 141 2.245095 6 C dxz
92 2.228079 3 C dxz 94 -2.121164 3 C dyz
6 -2.024709 1 Cl s 150 -1.997774 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412541D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.396174 6 C s 51 14.321501 2 C s
22 -3.864137 1 Cl s 166 3.865802 7 Cl s
107 3.377222 5 H s 97 -3.352071 4 H s
125 -3.163908 6 C s 47 3.058558 2 C s
214 2.922828 11 H s 184 -2.881697 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458550D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.379568 3 C s 76 7.909424 3 C s
51 6.503942 2 C s 129 6.394901 6 C s
95 -3.066318 3 C dzz 72 -2.987355 3 C s
64 2.846547 2 C dyy 43 2.752794 2 C s
141 -2.754850 6 C dxz 121 2.700006 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473380D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.681912 2 C s 125 -8.614454 6 C s
61 -4.224777 2 C dxx 43 -3.394254 2 C s
121 3.406059 6 C s 193 3.356614 9 H s
203 -3.366001 10 H s 6 3.075621 1 Cl s
142 3.074165 6 C dyy 150 -3.082720 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.500801D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.388323 3 C s 80 -8.984551 3 C s
72 -6.399581 3 C s 125 -5.884095 6 C s
47 -5.797336 2 C s 93 -4.037894 3 C dyy
95 -3.840720 3 C dzz 78 -3.739523 3 C py
97 3.581709 4 H s 107 3.590858 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623696D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.224997 1 Cl s 150 12.264931 7 Cl s
22 -7.811504 1 Cl s 166 -7.826335 7 Cl s
80 4.627512 3 C s 51 4.220707 2 C s
129 4.233977 6 C s 37 -3.828450 1 Cl dzz
179 -3.798659 7 Cl dyy 181 -3.781492 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651688D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.831771 1 Cl s 150 -11.784976 7 Cl s
47 -5.513782 2 C s 125 5.519538 6 C s
22 -5.135176 1 Cl s 166 5.107291 7 Cl s
51 4.421104 2 C s 129 -4.385099 6 C s
37 -3.579540 1 Cl dzz 179 3.539173 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113198D+00
MO Center= 2.9D-01, -2.9D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.424900 1 Cl py 125 -1.347988 6 C s
47 1.281839 2 C s 14 -1.262343 1 Cl py
162 -1.224412 7 Cl pz 159 1.090688 7 Cl pz
160 0.978549 7 Cl px 215 -0.935818 11 H s
20 -0.922923 1 Cl py 157 -0.861296 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115922D+00
MO Center= 1.0D-01, -2.4D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.916268 3 C s 17 -1.394585 1 Cl py
162 -1.279251 7 Cl pz 14 1.227688 1 Cl py
76 1.215753 3 C s 159 1.111323 7 Cl pz
16 0.850021 1 Cl px 20 0.834023 1 Cl py
185 -0.833340 8 H s 165 0.816133 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152688D+00
MO Center= 1.8D-01, -2.8D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.718704 3 C s 166 -2.499373 7 Cl s
22 -2.427757 1 Cl s 76 -1.599983 3 C s
54 -1.212789 2 C pz 160 -1.125719 7 Cl px
82 -0.992614 3 C py 157 0.978745 7 Cl px
16 0.918069 1 Cl px 72 0.879018 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154288D+00
MO Center= 2.4D-01, -2.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.936702 2 C s 129 -2.925163 6 C s
16 -1.448315 1 Cl px 185 -1.409229 8 H s
215 1.390963 11 H s 13 1.250593 1 Cl px
22 -1.186934 1 Cl s 161 -1.125813 7 Cl py
166 1.068543 7 Cl s 158 0.976562 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181568D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.317529 3 C s 129 -1.986288 6 C s
51 -1.975625 2 C s 22 -1.138826 1 Cl s
166 -1.143594 7 Cl s 125 -0.966941 6 C s
16 0.955632 1 Cl px 47 -0.937332 2 C s
76 -0.839450 3 C s 195 0.812369 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202226D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.189439 2 C s 129 -2.146291 6 C s
83 -1.264063 3 C pz 82 1.195006 3 C py
125 0.971806 6 C s 47 -0.944142 2 C s
99 -0.900945 4 H s 109 0.904246 5 H s
108 0.866342 5 H s 98 -0.861090 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229286D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.759023 6 C s 47 2.737896 2 C s
6 -1.119600 1 Cl s 150 1.110440 7 Cl s
43 -1.001838 2 C s 121 1.002445 6 C s
27 -0.913415 1 Cl dxy 171 0.870906 7 Cl dxy
61 -0.810442 2 C dxx 172 0.813795 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235762D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.367942 1 Cl pz 125 1.322312 6 C s
76 -1.307982 3 C s 47 1.273796 2 C s
161 1.191063 7 Cl py 15 -0.998743 1 Cl pz
158 -0.879523 7 Cl py 72 0.783740 3 C s
162 -0.704185 7 Cl pz 21 -0.688871 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245787D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.360407 3 C s 76 8.031479 3 C s
47 -4.217424 2 C s 125 -4.167528 6 C s
51 -3.943444 2 C s 129 -3.961324 6 C s
72 -2.304842 3 C s 93 -1.331704 3 C dyy
126 1.292886 6 C px 95 -1.245463 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285252D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.986682 2 C s 129 -2.978516 6 C s
22 -1.736451 1 Cl s 166 1.729935 7 Cl s
131 1.357069 6 C py 18 1.346317 1 Cl pz
52 1.117107 2 C px 15 -0.988630 1 Cl pz
174 0.857879 7 Cl dyz 161 -0.849116 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321205D+00
MO Center= 1.1D-01, -1.4D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.436495 2 C s 129 -2.437696 6 C s
82 1.143817 3 C py 83 -1.143706 3 C pz
125 1.137139 6 C s 47 -1.119900 2 C s
99 -0.947246 4 H s 109 0.950166 5 H s
30 0.926949 1 Cl dyz 183 0.844842 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353599D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.261121 6 C s 51 3.169885 2 C s
52 1.993283 2 C px 132 1.451345 6 C pz
131 1.240470 6 C py 215 1.133673 11 H s
185 -1.125860 8 H s 214 1.065707 11 H s
184 -1.050332 8 H s 28 1.018372 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361958D+00
MO Center= 1.2D-01, -1.7D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.691731 3 C s 80 2.802310 3 C s
51 -2.634941 2 C s 129 -2.559819 6 C s
72 -2.260391 3 C s 47 -2.136341 2 C s
125 -2.123155 6 C s 78 -1.632354 3 C py
95 -1.410340 3 C dzz 93 -1.328743 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408181D+00
MO Center= 4.4D-02, -5.7D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.944425 3 C s 51 -3.600644 2 C s
129 -3.582795 6 C s 76 -1.632967 3 C s
125 1.517084 6 C s 47 1.493051 2 C s
6 -1.258133 1 Cl s 150 -1.257426 7 Cl s
34 -1.007036 1 Cl dxz 28 0.987553 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529185D+00
MO Center= 4.7D-02, -5.9D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.155345 1 Cl s 150 -4.174597 7 Cl s
51 -2.974465 2 C s 129 2.967788 6 C s
47 -2.861893 2 C s 125 2.842928 6 C s
50 1.832090 2 C pz 127 -1.427801 6 C py
185 1.426911 8 H s 215 -1.427472 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542154D+00
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.556203 1 Cl s 150 4.555368 7 Cl s
76 -3.687137 3 C s 51 -2.906501 2 C s
129 -2.902225 6 C s 50 1.790926 2 C pz
22 1.431162 1 Cl s 166 1.431049 7 Cl s
127 1.370161 6 C py 35 -1.239995 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589554D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.533601 2 C s 125 -4.518174 6 C s
6 -2.853144 1 Cl s 150 2.833792 7 Cl s
213 2.401355 11 H s 183 -2.371797 8 H s
78 1.444229 3 C py 79 -1.331532 3 C pz
193 -1.295137 9 H s 203 1.183992 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603731D+00
MO Center= -2.1D-01, 2.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.537048 3 C s 203 3.086419 10 H s
193 3.054615 9 H s 80 -1.761246 3 C s
48 1.418233 2 C px 72 -1.179285 3 C s
199 1.114343 9 H px 52 -1.096751 2 C px
125 -1.099335 6 C s 127 -1.048968 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658014D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.409512 3 C s 51 -5.689172 2 C s
129 -5.676468 6 C s 76 -4.953293 3 C s
97 3.110635 4 H s 107 3.113588 5 H s
47 3.041068 2 C s 125 3.049354 6 C s
183 -2.525637 8 H s 213 -2.526565 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711230D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.646819 2 C s 129 -6.640138 6 C s
125 -2.737702 6 C s 193 2.726728 9 H s
203 -2.713021 10 H s 47 2.698794 2 C s
48 2.350005 2 C px 107 2.292244 5 H s
97 -2.277622 4 H s 22 -2.016884 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770213D+00
MO Center= -4.1D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.628664 6 C s 47 -2.182642 2 C s
51 2.183109 2 C s 183 2.030264 8 H s
213 1.860177 11 H s 125 -1.837126 6 C s
97 1.460817 4 H s 107 1.354235 5 H s
80 1.339644 3 C s 203 1.319438 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772635D+00
MO Center= -3.4D-01, 4.2D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.969622 2 C s 129 -2.650001 6 C s
125 -2.378832 6 C s 47 2.091384 2 C s
6 -1.965923 1 Cl s 150 1.960699 7 Cl s
48 1.330139 2 C px 79 -1.317732 3 C pz
213 1.307479 11 H s 183 -1.049380 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793307D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.206343 2 C s 129 -3.198282 6 C s
193 3.123502 9 H s 203 -3.128304 10 H s
48 2.951167 2 C px 97 2.648784 4 H s
107 -2.625357 5 H s 127 2.480206 6 C py
47 2.361150 2 C s 125 -2.360519 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900747D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.261904 3 C s 193 -2.061843 9 H s
203 -2.068140 10 H s 47 1.984464 2 C s
125 1.982434 6 C s 51 -1.522400 2 C s
129 -1.527880 6 C s 213 -0.736144 11 H s
183 -0.724321 8 H s 98 -0.668014 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061681D+00
MO Center= -2.9D-01, 4.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.213568 11 H s 183 2.189547 8 H s
76 -1.800935 3 C s 128 1.225421 6 C pz
141 1.055785 6 C dxz 129 1.015966 6 C s
51 0.989096 2 C s 49 0.921686 2 C py
62 0.857851 2 C dxy 64 -0.814351 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.066010D+00
MO Center= -3.9D-01, 5.0D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.075229 9 H s 97 2.060507 4 H s
203 2.068675 10 H s 107 -2.056160 5 H s
79 1.936106 3 C pz 48 -1.469710 2 C px
125 1.429065 6 C s 47 -1.403915 2 C s
128 -1.379601 6 C pz 52 1.275105 2 C px
Vector 166 Occ=0.000000D+00 E= 3.133360D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.086269 3 C s 125 -3.596508 6 C s
47 -3.575633 2 C s 80 3.252297 3 C s
51 -2.019073 2 C s 129 -1.990541 6 C s
78 -1.557879 3 C py 107 1.503244 5 H s
97 1.493881 4 H s 126 1.353931 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147450D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.571580 2 C pz 47 1.460772 2 C s
125 -1.415093 6 C s 77 1.303022 3 C px
126 1.204135 6 C px 82 -1.113774 3 C py
81 -1.027714 3 C px 128 0.964200 6 C pz
78 0.949048 3 C py 131 0.915388 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173554D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.853165 6 C py 77 -1.455166 3 C px
18 -1.419352 1 Cl pz 50 -1.368348 2 C pz
79 -1.348961 3 C pz 49 -1.295378 2 C py
97 -1.299298 4 H s 107 1.289997 5 H s
6 -1.279281 1 Cl s 150 1.273620 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195647D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.771200 3 C s 129 -2.136285 6 C s
51 -2.125069 2 C s 50 -1.734089 2 C pz
80 1.616162 3 C s 46 -1.550948 2 C pz
18 -1.425928 1 Cl pz 124 1.247815 6 C pz
121 -1.206555 6 C s 43 -1.186047 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254798D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.107145 2 C s 125 -4.080746 6 C s
203 -2.594766 10 H s 193 2.581093 9 H s
43 -2.563382 2 C s 121 2.556020 6 C s
61 -2.142178 2 C dxx 183 2.022405 8 H s
213 -2.004735 11 H s 126 1.876721 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275837D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.073856 3 C s 125 -2.374136 6 C s
47 -2.305167 2 C s 129 2.075965 6 C s
51 2.044468 2 C s 80 -1.952676 3 C s
78 -1.475852 3 C py 193 1.345569 9 H s
203 1.310885 10 H s 62 -1.209355 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306921D+00
MO Center= -3.9D-01, 4.8D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.824504 3 C s 51 -3.116670 2 C s
129 -2.947108 6 C s 126 -1.315146 6 C px
72 -1.099793 3 C s 62 1.068747 2 C dxy
94 -1.001827 3 C dyz 48 0.968767 2 C px
76 -0.889151 3 C s 90 -0.878672 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310226D+00
MO Center= -2.4D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.359361 6 C s 51 -2.102887 2 C s
47 1.857702 2 C s 125 -1.855354 6 C s
43 -1.020745 2 C s 121 0.995856 6 C s
65 0.981148 2 C dyz 137 0.919886 6 C dyz
140 0.884635 6 C dxy 144 0.868211 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348767D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.982078 2 C s 129 -3.954847 6 C s
79 -2.188217 3 C pz 49 -1.600043 2 C py
62 -1.576439 2 C dxy 183 -1.444943 8 H s
213 1.436416 11 H s 78 1.291987 3 C py
193 -1.226234 9 H s 203 1.229723 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391520D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.115282 2 C s 129 -4.082167 6 C s
77 -3.498437 3 C px 125 2.896815 6 C s
47 -2.833698 2 C s 81 2.020455 3 C px
79 -1.863811 3 C pz 49 -1.651926 2 C py
193 1.616877 9 H s 203 -1.553831 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394713D+00
MO Center= -4.5D-01, 6.7D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.912999 6 C s 51 2.806970 2 C s
213 2.552119 11 H s 183 -2.431148 8 H s
107 1.856919 5 H s 48 1.810338 2 C px
128 1.789854 6 C pz 97 -1.770225 4 H s
78 1.750474 3 C py 124 1.704450 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.397006D+00
MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.223684 8 H s 213 2.105669 11 H s
80 1.950841 3 C s 72 -1.665978 3 C s
49 1.630603 2 C py 92 -1.594646 3 C dxz
97 1.590102 4 H s 129 -1.556170 6 C s
51 -1.534814 2 C s 107 1.520881 5 H s
Vector 178 Occ=0.000000D+00 E= 3.412590D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.132588 3 C s 47 -1.824741 2 C s
80 1.815397 3 C s 125 -1.721778 6 C s
94 1.565064 3 C dyz 126 1.524421 6 C px
92 1.491268 3 C dxz 50 -1.148960 2 C pz
65 -1.117927 2 C dyz 78 -1.094567 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488407D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.618596 3 C s 72 2.511614 3 C s
97 -2.475305 4 H s 107 -2.458852 5 H s
47 -2.169909 2 C s 125 -2.155812 6 C s
126 1.910630 6 C px 92 -1.810685 3 C dxz
93 1.776653 3 C dyy 193 -1.697312 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503248D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.767972 3 C dxy 85 -1.402436 3 C dxy
80 1.287564 3 C s 63 1.232950 2 C dxz
140 1.049097 6 C dxy 92 0.916275 3 C dxz
97 0.906895 4 H s 94 -0.894430 3 C dyz
107 0.881612 5 H s 88 0.799703 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556387D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.587144 4 H s 107 -3.593517 5 H s
51 3.515600 2 C s 129 -3.515540 6 C s
75 2.391455 3 C pz 47 -2.363549 2 C s
125 2.368711 6 C s 92 -2.090818 3 C dxz
93 -1.873840 3 C dyy 79 1.858266 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578566D+00
MO Center= -2.6D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.651054 2 C s 129 -2.602206 6 C s
47 -2.027592 2 C s 125 1.831164 6 C s
63 -1.655799 2 C dxz 143 1.525780 6 C dyz
203 -1.491423 10 H s 141 1.357798 6 C dxz
140 1.237038 6 C dxy 183 1.093051 8 H s
Vector 183 Occ=0.000000D+00 E= 3.584315D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.770629 9 H s 203 2.550088 10 H s
95 -2.414533 3 C dzz 76 2.174012 3 C s
61 -2.067006 2 C dxx 94 1.964855 3 C dyz
72 -1.890320 3 C s 213 -1.834413 11 H s
183 -1.675698 8 H s 141 -1.578493 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677570D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.495029 3 C s 51 -4.759028 2 C s
129 -4.729141 6 C s 98 -1.143288 4 H s
108 -1.139920 5 H s 122 -1.089963 6 C px
130 1.001061 6 C px 91 -0.986188 3 C dxy
203 0.943352 10 H s 193 0.924189 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715926D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.136112 6 C s 51 2.121994 2 C s
48 1.250151 2 C px 52 1.215256 2 C px
125 -1.167411 6 C s 47 1.157981 2 C s
128 1.095903 6 C pz 6 -0.982842 1 Cl s
150 0.981539 7 Cl s 79 -0.969604 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770621D+00
MO Center= -2.3D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.088780 3 C s 129 -1.850496 6 C s
51 -1.824321 2 C s 76 1.711147 3 C s
125 -0.953581 6 C s 47 -0.942852 2 C s
57 -0.582845 2 C dxz 48 -0.575674 2 C px
166 0.563739 7 Cl s 22 0.558342 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779551D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.875785 2 C s 125 -0.859630 6 C s
141 -0.689851 6 C dxz 51 -0.680783 2 C s
129 0.681662 6 C s 62 0.637685 2 C dxy
79 -0.532899 3 C pz 140 -0.505286 6 C dxy
213 -0.504385 11 H s 183 0.501580 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826074D+00
MO Center= -6.0D-01, 8.5D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.711552 3 C s 129 -2.794550 6 C s
51 -2.775138 2 C s 76 -1.714724 3 C s
97 -1.185531 4 H s 78 1.178817 3 C py
107 -1.181317 5 H s 72 1.091805 3 C s
108 -0.987998 5 H s 98 -0.976164 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844368D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.352168 3 C pz 193 -1.223490 9 H s
203 1.222763 10 H s 98 1.063164 4 H s
79 1.044621 3 C pz 108 -1.044678 5 H s
78 -1.019585 3 C py 61 0.973566 2 C dxx
43 0.899695 2 C s 121 -0.901698 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879733D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.180924 3 C s 129 -1.940058 6 C s
51 -1.913983 2 C s 82 -0.669917 3 C py
97 -0.608317 4 H s 128 0.606688 6 C pz
107 -0.598973 5 H s 6 -0.591620 1 Cl s
150 -0.594195 7 Cl s 100 -0.585868 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918485D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.971731 2 C s 129 -2.942141 6 C s
79 -1.611552 3 C pz 49 -1.130471 2 C py
6 0.966284 1 Cl s 150 -0.962864 7 Cl s
47 -0.895291 2 C s 125 0.873574 6 C s
81 0.834994 3 C px 126 -0.828320 6 C px
Vector 192 Occ=0.000000D+00 E= 3.945017D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.484563 2 C s 129 -2.445119 6 C s
50 -1.156725 2 C pz 127 0.979349 6 C py
81 0.854442 3 C px 82 0.820546 3 C py
77 -0.787998 3 C px 130 0.654213 6 C px
191 0.654090 8 H pz 108 0.623431 5 H s
Vector 193 Occ=0.000000D+00 E= 3.948714D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368208 3 C s 50 -1.443063 2 C pz
80 1.253904 3 C s 72 -1.237666 3 C s
125 -1.070632 6 C s 47 -1.046871 2 C s
127 -0.995485 6 C py 6 -0.966131 1 Cl s
150 -0.950850 7 Cl s 126 0.911716 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026583D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.570385 2 C s 129 -3.573687 6 C s
22 -1.236136 1 Cl s 166 1.236841 7 Cl s
193 -1.205908 9 H s 77 -1.198544 3 C px
203 1.204357 10 H s 122 -1.046867 6 C px
81 0.784212 3 C px 209 -0.745012 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048273D+00
MO Center= -4.0D-01, 5.4D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.389298 3 C s 47 -2.892002 2 C s
125 -2.864776 6 C s 80 2.519203 3 C s
78 -1.357391 3 C py 72 -1.230959 3 C s
48 -1.202557 2 C px 126 1.132727 6 C px
51 -1.093788 2 C s 129 -1.032905 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086543D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.464878 2 C s 129 -4.459844 6 C s
22 -2.098860 1 Cl s 166 2.093125 7 Cl s
125 -1.682781 6 C s 47 1.672351 2 C s
6 1.167515 1 Cl s 150 -1.165560 7 Cl s
73 -1.090680 3 C px 184 -1.033610 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133506D+00
MO Center= -4.7D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.823227 3 C s 76 2.657137 3 C s
72 -1.414662 3 C s 78 -1.370616 3 C py
95 -1.153336 3 C dzz 77 0.998690 3 C px
61 -0.910274 2 C dxx 79 -0.890716 3 C pz
126 -0.883207 6 C px 47 0.842629 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314242D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.753470 1 Cl s 150 5.759097 7 Cl s
51 4.109005 2 C s 129 4.111227 6 C s
22 -3.992296 1 Cl s 166 -3.993694 7 Cl s
5 2.759995 1 Cl s 149 2.762655 7 Cl s
37 -2.220762 1 Cl dzz 179 -2.166028 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391645D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.630738 1 Cl s 150 -8.629290 7 Cl s
5 4.684121 1 Cl s 149 -4.683422 7 Cl s
32 -3.229706 1 Cl dxx 35 -3.211748 1 Cl dyy
176 3.222705 7 Cl dxx 179 3.167842 7 Cl dyy
181 3.181501 7 Cl dzz 37 -3.131354 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404317D+00
MO Center= -9.6D-03, 1.4D-02, 8.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.750923 1 Cl s 150 6.745548 7 Cl s
5 3.551006 1 Cl s 149 3.550329 7 Cl s
32 -2.541575 1 Cl dxx 35 -2.537076 1 Cl dyy
176 -2.521957 7 Cl dxx 181 -2.480333 7 Cl dzz
179 -2.452785 7 Cl dyy 37 -2.381940 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640086D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.582507 6 C s 51 5.530650 2 C s
22 -1.969971 1 Cl s 166 1.973289 7 Cl s
73 1.420852 3 C px 122 1.158915 6 C px
214 1.006636 11 H s 77 0.997949 3 C px
184 -1.001959 8 H s 45 0.991216 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731285D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.576462 3 C s 51 -3.640477 2 C s
129 -3.581594 6 C s 76 -1.815642 3 C s
72 1.432642 3 C s 47 1.367709 2 C s
125 1.373000 6 C s 90 1.161626 3 C dxx
93 0.977537 3 C dyy 45 -0.916844 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857134D+00
MO Center= -1.3D-01, 3.4D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.198628 2 C s 129 -2.087112 6 C s
52 1.439596 2 C px 131 1.056437 6 C py
214 0.938952 11 H s 184 -0.901943 8 H s
132 0.861326 6 C pz 213 -0.837236 11 H s
183 0.813775 8 H s 124 -0.772817 6 C pz
Vector 204 Occ=0.000000D+00 E= 4.859386D+00
MO Center= -4.6D-01, 4.5D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.808405 3 C s 129 -1.403742 6 C s
76 -1.269331 3 C s 51 -1.262796 2 C s
72 1.141559 3 C s 44 -1.110919 2 C px
193 -0.938992 9 H s 93 0.920118 3 C dyy
203 -0.918374 10 H s 95 0.880418 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.922590D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.361541 6 C s 51 2.348083 2 C s
82 1.243250 3 C py 75 1.213957 3 C pz
97 1.106140 4 H s 107 -1.106590 5 H s
83 -1.068008 3 C pz 98 -1.050762 4 H s
108 1.048458 5 H s 74 -0.893118 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590101D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.412560 2 C s 125 -6.406688 6 C s
43 4.212900 2 C s 121 -4.193943 6 C s
55 -2.264073 2 C dxx 58 -2.271071 2 C dyy
60 -2.275350 2 C dzz 136 2.267051 6 C dyy
138 2.266812 6 C dzz 133 2.252583 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598099D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.165612 6 C s 47 4.120195 2 C s
121 4.070197 6 C s 43 4.040074 2 C s
76 3.595448 3 C s 72 3.320037 3 C s
133 -2.019985 6 C dxx 136 -1.993940 6 C dyy
55 -1.981571 2 C dxx 58 -1.990620 2 C dyy
Vector 208 Occ=0.000000D+00 E= 8.677008D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.729322 3 C s 72 5.021639 3 C s
47 -4.192209 2 C s 125 -4.152086 6 C s
87 -2.775071 3 C dyy 89 -2.780522 3 C dzz
84 -2.744462 3 C dxx 95 -2.642044 3 C dzz
93 -2.582300 3 C dyy 90 -2.504663 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415834D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.818901 7 Cl s 6 3.768673 1 Cl s
149 3.427562 7 Cl s 5 3.381034 1 Cl s
147 -2.237720 7 Cl s 3 -2.207857 1 Cl s
170 -1.869415 7 Cl dxx 173 -1.869368 7 Cl dyy
175 -1.869829 7 Cl dzz 26 -1.842541 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416862D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.808713 1 Cl s 150 -3.757000 7 Cl s
5 3.478040 1 Cl s 149 -3.432355 7 Cl s
3 -2.237818 1 Cl s 147 2.207952 7 Cl s
26 -1.875527 1 Cl dxx 29 -1.877628 1 Cl dyy
31 -1.881381 1 Cl dzz 170 1.852065 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582018D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.099772 1 Cl py 8 2.083135 1 Cl py
156 2.078691 7 Cl pz 153 2.062342 7 Cl pz
14 -1.497179 1 Cl py 159 -1.483480 7 Cl pz
10 -1.205526 1 Cl px 7 -1.196063 1 Cl px
154 -0.987865 7 Cl px 151 -0.979934 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584933D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.348872 1 Cl py 8 2.330749 1 Cl py
156 -1.862558 7 Cl pz 153 -1.848287 7 Cl pz
14 -1.676773 1 Cl py 154 1.425494 7 Cl px
151 1.414408 7 Cl px 159 1.330294 7 Cl pz
157 -1.016962 7 Cl px 17 0.919150 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597536D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.322662 1 Cl px 7 2.307465 1 Cl px
154 1.711072 7 Cl px 151 1.699699 7 Cl px
13 -1.675132 1 Cl px 155 1.607322 7 Cl py
152 1.596921 7 Cl py 157 -1.232587 7 Cl px
158 -1.160451 7 Cl py 129 1.110134 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600795D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.238964 3 C s 10 2.103835 1 Cl px
7 2.090598 1 Cl px 154 -2.043713 7 Cl px
151 -2.030686 7 Cl px 13 -1.519792 1 Cl px
157 1.474552 7 Cl px 155 -1.265665 7 Cl py
152 -1.257792 7 Cl py 11 1.227705 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695632D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.485297 1 Cl pz 12 2.478570 1 Cl pz
152 1.961476 7 Cl py 155 1.956072 7 Cl py
15 -1.943382 1 Cl pz 158 -1.535149 7 Cl py
18 1.461925 1 Cl pz 153 -1.282262 7 Cl pz
156 -1.278692 7 Cl pz 76 -1.244920 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725298D+01
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.541266 1 Cl pz 12 2.528699 1 Cl pz
47 -2.191734 2 C s 125 2.190136 6 C s
15 -2.012953 1 Cl pz 152 -1.815411 7 Cl py
155 -1.806139 7 Cl py 18 1.549007 1 Cl pz
158 1.441806 7 Cl py 153 1.427801 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476795D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.931861 3 C s 125 3.961298 6 C s
47 3.931243 2 C s 72 3.787179 3 C s
43 3.310206 2 C s 121 3.322711 6 C s
68 -2.884981 3 C s 117 -2.449800 6 C s
39 -2.437325 2 C s 80 -2.141823 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495178D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566968 2 C s 125 -7.560995 6 C s
43 3.529287 2 C s 121 -3.518623 6 C s
39 -3.193736 2 C s 117 3.187788 6 C s
61 -2.456864 2 C dxx 142 2.403203 6 C dyy
66 -2.274511 2 C dzz 144 2.244952 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549447D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.712277 3 C s 47 -5.916921 2 C s
125 -5.899938 6 C s 72 3.571109 3 C s
68 -3.506924 3 C s 95 -2.715023 3 C dzz
80 2.643644 3 C s 93 -2.639318 3 C dyy
90 -2.566700 3 C dxx 87 -2.149672 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411493 7 Cl s 2 1.387128 1 Cl s
147 -1.259429 7 Cl s 3 -1.237685 1 Cl s
145 -1.109279 7 Cl s 1 -1.090131 1 Cl s
150 0.861010 7 Cl s 6 0.846375 1 Cl s
149 0.768369 7 Cl s 5 0.754883 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411559 1 Cl s 146 -1.387194 7 Cl s
3 -1.259755 1 Cl s 147 1.238013 7 Cl s
1 -1.109293 1 Cl s 145 1.090144 7 Cl s
6 0.856835 1 Cl s 150 -0.841793 7 Cl s
5 0.779495 1 Cl s 149 -0.766251 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050110D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565157 6 C s 117 0.455345 6 C s
125 0.058188 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050089D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565157 2 C s 39 0.455343 2 C s
47 0.058145 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044529D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064880 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778003D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609958 7 Cl s 147 0.503218 7 Cl s
146 -0.328067 7 Cl s 145 -0.121792 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777924D+00
MO Center= -9.0D-01, -1.0D-02, -1.9D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609958 1 Cl s 3 0.503218 1 Cl s
2 -0.328067 1 Cl s 1 -0.121792 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513452D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992571 7 Cl py 153 -0.625630 7 Cl pz
151 -0.372901 7 Cl px 155 0.266513 7 Cl py
156 -0.167987 7 Cl pz 154 -0.100127 7 Cl px
158 0.043463 7 Cl py 159 -0.027381 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513373D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195054 1 Cl pz 12 0.320882 1 Cl pz
7 -0.275291 1 Cl px 8 -0.108275 1 Cl py
10 -0.073918 1 Cl px 15 0.052319 1 Cl pz
11 -0.029073 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505480D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043266 7 Cl pz 152 0.654051 7 Cl py
156 0.280101 7 Cl pz 155 0.175603 7 Cl py
159 0.045419 7 Cl pz 158 0.028474 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505402D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996674 1 Cl px 8 -0.703859 1 Cl py
10 0.267590 1 Cl px 11 -0.188977 1 Cl py
9 0.165827 1 Cl pz 12 0.044520 1 Cl pz
13 0.043382 1 Cl px 14 -0.030658 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503894D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173845 7 Cl px 152 0.320880 7 Cl py
154 0.315099 7 Cl px 153 -0.190586 7 Cl pz
155 0.086134 7 Cl py 156 -0.051161 7 Cl pz
157 0.050247 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503815D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004851 1 Cl py 7 0.668871 1 Cl px
11 0.269736 1 Cl py 9 0.245120 1 Cl pz
10 0.179546 1 Cl px 12 0.065798 1 Cl pz
14 0.043029 1 Cl py 13 0.028611 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126863D+00
MO Center= -5.2D-02, 6.9D-02, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366722 1 Cl s 149 0.365600 7 Cl s
43 0.205172 2 C s 121 0.204732 6 C s
4 -0.200786 1 Cl s 148 -0.200152 7 Cl s
72 0.162343 3 C s 6 0.113609 1 Cl s
150 0.113173 7 Cl s 3 -0.109295 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099949D+00
MO Center= 9.2D-02, -1.2D-01, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.448595 1 Cl s 149 -0.449883 7 Cl s
4 -0.245657 1 Cl s 148 0.246357 7 Cl s
43 0.170743 2 C s 121 -0.171191 6 C s
6 0.148106 1 Cl s 150 -0.148516 7 Cl s
3 -0.133767 1 Cl s 147 0.134149 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950246D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341583 1 Cl s 149 0.341210 7 Cl s
72 -0.326611 3 C s 4 -0.185091 1 Cl s
148 -0.184885 7 Cl s 43 -0.150049 2 C s
121 -0.150230 6 C s 6 0.127385 1 Cl s
150 0.127239 7 Cl s 68 0.118610 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006649D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313444 2 C s 121 -0.313375 6 C s
5 -0.258960 1 Cl s 149 0.258949 7 Cl s
4 0.140509 1 Cl s 148 -0.140488 7 Cl s
6 -0.116657 1 Cl s 150 0.116586 7 Cl s
39 -0.102512 2 C s 117 0.102477 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189480D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260058 3 C s 43 -0.214907 2 C s
121 -0.215070 6 C s 5 0.174506 1 Cl s
149 0.174538 7 Cl s 76 0.137481 3 C s
6 0.097839 1 Cl s 150 0.097917 7 Cl s
122 -0.096184 6 C px 4 -0.094945 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167756D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184802 2 C px 80 -0.179802 3 C s
193 -0.144552 9 H s 203 -0.144646 10 H s
40 0.126978 2 C px 123 -0.116586 6 C py
48 0.108359 2 C px 16 0.107229 1 Cl px
74 -0.107610 3 C py 124 -0.107558 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068162D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.168002 3 C pz 18 0.153710 1 Cl pz
51 -0.135418 2 C s 129 0.134736 6 C s
124 -0.131452 6 C pz 45 0.127528 2 C py
160 0.126470 7 Cl px 71 -0.115503 3 C pz
97 0.115817 4 H s 107 -0.115758 5 H s
Vector 21 Occ=1.000000D+00 E=-6.663420D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185854 1 Cl pz 162 0.167852 7 Cl pz
73 0.152416 3 C px 123 0.145673 6 C py
161 -0.139820 7 Cl py 45 -0.132699 2 C py
46 -0.129438 2 C pz 122 -0.127824 6 C px
9 -0.118084 1 Cl pz 6 -0.114944 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.479416D-01
MO Center= 6.1D-02, -8.2D-02, -5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263472 1 Cl pz 161 0.245476 7 Cl py
9 -0.166323 1 Cl pz 152 -0.154327 7 Cl py
124 0.150184 6 C pz 46 -0.145096 2 C pz
160 -0.126140 7 Cl px 15 0.122196 1 Cl pz
6 -0.121364 1 Cl s 150 -0.121029 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.250131D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197568 2 C px 16 0.161167 1 Cl px
48 0.156359 2 C px 122 0.156487 6 C px
73 -0.134320 3 C px 193 -0.131905 9 H s
203 0.131869 10 H s 40 0.131094 2 C px
160 0.128107 7 Cl px 124 0.103583 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039300D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203255 7 Cl pz 17 0.184265 1 Cl py
74 -0.146354 3 C py 18 -0.130744 1 Cl pz
153 -0.125581 7 Cl pz 97 -0.122377 4 H s
107 -0.122381 5 H s 78 -0.115752 3 C py
45 0.115001 2 C py 8 -0.112644 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.795771D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192716 1 Cl pz 75 0.186224 3 C pz
161 -0.184103 7 Cl py 97 -0.171907 4 H s
107 0.171857 5 H s 51 -0.155949 2 C s
129 0.155880 6 C s 79 0.140429 3 C pz
74 -0.139472 3 C py 71 0.128563 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384306D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433159 3 C s 160 0.379948 7 Cl px
17 -0.287152 1 Cl py 16 -0.247073 1 Cl px
163 0.229218 7 Cl px 151 -0.226849 7 Cl px
8 0.171531 1 Cl py 20 -0.170646 1 Cl py
157 0.169964 7 Cl px 19 -0.153537 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260040D-01
MO Center= 7.3D-02, -1.0D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357230 7 Cl px 17 0.286892 1 Cl py
16 0.242487 1 Cl px 163 0.219659 7 Cl px
151 -0.213299 7 Cl px 20 0.175184 1 Cl py
8 -0.170666 1 Cl py 157 0.160604 7 Cl px
19 0.151422 1 Cl px 7 -0.144805 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031282D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334991 7 Cl pz 16 0.276135 1 Cl px
17 -0.274691 1 Cl py 165 0.211543 7 Cl pz
153 -0.201317 7 Cl pz 161 0.190153 7 Cl py
19 0.177423 1 Cl px 20 -0.167210 1 Cl py
7 -0.165340 1 Cl px 8 0.163620 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517482D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318530 7 Cl pz 80 -0.302236 3 C s
16 0.295469 1 Cl px 17 -0.226420 1 Cl py
165 -0.204883 7 Cl pz 161 -0.197409 7 Cl py
19 0.192180 1 Cl px 153 0.188622 7 Cl pz
7 -0.175855 1 Cl px 20 -0.144977 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722801D-01
MO Center= 6.8D-03, 1.4D-02, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.859225 6 C s 51 1.840776 2 C s
80 -1.361341 3 C s 166 -1.192503 7 Cl s
22 -1.176830 1 Cl s 125 0.805681 6 C s
47 0.801300 2 C s 54 -0.491879 2 C pz
131 -0.472161 6 C py 21 -0.407392 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.647139D-01
MO Center= -2.0D-02, 5.8D-03, -1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.222670 2 C s 129 -1.195553 6 C s
22 -1.070616 1 Cl s 166 1.054488 7 Cl s
54 -0.517009 2 C pz 25 -0.407726 1 Cl pz
47 0.395131 2 C s 125 -0.383323 6 C s
131 0.378291 6 C py 21 -0.375834 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436097D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.095181 3 C s 76 0.853503 3 C s
185 -0.759372 8 H s 215 -0.761456 11 H s
53 -0.514710 2 C py 195 -0.509638 9 H s
205 -0.511842 10 H s 22 0.490679 1 Cl s
166 0.489529 7 Cl s 131 0.431257 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178231D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.044294 5 H s 99 1.017101 4 H s
129 -0.836481 6 C s 51 0.790645 2 C s
215 0.778504 11 H s 195 -0.770046 9 H s
205 0.749617 10 H s 185 -0.740302 8 H s
83 0.695771 3 C pz 108 -0.419801 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175375D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.732222 3 C s 51 -1.442963 2 C s
129 -1.415466 6 C s 185 1.201215 8 H s
215 1.176697 11 H s 99 -0.748315 4 H s
109 -0.712339 5 H s 76 0.678910 3 C s
205 -0.618353 10 H s 195 -0.593375 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046133D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.504585 6 C py 195 1.467680 9 H s
205 -1.466192 10 H s 99 1.339989 4 H s
109 -1.342654 5 H s 82 -1.182996 3 C py
54 -1.118572 2 C pz 81 -1.072549 3 C px
52 1.013579 2 C px 22 -0.866684 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.600404D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.044524 3 C s 51 -2.248477 2 C s
129 -2.255136 6 C s 195 1.955975 9 H s
205 1.959373 10 H s 99 -1.414526 4 H s
109 -1.413336 5 H s 215 -0.838144 11 H s
53 -0.828377 2 C py 185 -0.830453 8 H s
Vector 37 Occ=0.000000D+00 E=-8.224656D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.083121 3 C s 51 -10.297219 2 C s
129 -10.298908 6 C s 82 -2.983469 3 C py
130 2.876941 6 C px 52 -2.239532 2 C px
81 2.176403 3 C px 53 -2.125690 2 C py
76 2.069625 3 C s 83 -1.914807 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.501261D-02
MO Center= -8.8D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.423056 8 H s 215 -2.423856 11 H s
195 -1.321952 9 H s 205 1.318147 10 H s
99 1.260646 4 H s 109 -1.260411 5 H s
132 -1.061959 6 C pz 54 -1.018761 2 C pz
22 -0.695658 1 Cl s 166 0.685811 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.077623D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.102124 2 C s 129 -5.063081 6 C s
130 2.758728 6 C px 53 2.269034 2 C py
52 1.935906 2 C px 83 1.877885 3 C pz
99 1.625492 4 H s 109 -1.624016 5 H s
22 -1.391526 1 Cl s 166 1.383930 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038700D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.346872 3 C s 22 -2.595903 1 Cl s
166 -2.605418 7 Cl s 129 1.687530 6 C s
51 1.667707 2 C s 54 -1.616608 2 C pz
82 -1.522382 3 C py 131 -1.375831 6 C py
25 -1.198055 1 Cl pz 81 1.118233 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054468D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.672107 2 C s 129 -4.672205 6 C s
22 -2.654835 1 Cl s 166 2.620344 7 Cl s
99 -2.414291 4 H s 109 2.416641 5 H s
131 2.044859 6 C py 185 -2.004629 8 H s
215 2.004096 11 H s 81 -1.981120 3 C px
Vector 42 Occ=0.000000D+00 E=-3.283434D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.886768 3 C s 51 -2.097358 2 C s
129 -1.963856 6 C s 166 -1.633058 7 Cl s
22 -1.604112 1 Cl s 25 -1.355027 1 Cl pz
167 1.322300 7 Cl px 195 0.982958 9 H s
205 0.979267 10 H s 131 -0.776707 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761683D-02
MO Center= -2.0D-01, 2.7D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.656439 3 C s 51 -8.764543 2 C s
129 -8.649047 6 C s 130 3.598269 6 C px
82 -2.541768 3 C py 54 -2.319437 2 C pz
52 -2.169121 2 C px 53 -2.041536 2 C py
81 1.825481 3 C px 76 1.739846 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635693D-02
MO Center= 3.6D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.428592 6 C s 51 10.306302 2 C s
81 4.635482 3 C px 130 3.395830 6 C px
53 3.300207 2 C py 83 2.258201 3 C pz
82 1.894016 3 C py 54 1.654874 2 C pz
25 -1.341634 1 Cl pz 167 -1.205530 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.442298D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.919165 3 C s 51 -2.974100 2 C s
129 -2.958857 6 C s 76 -1.691532 3 C s
166 1.556718 7 Cl s 22 1.544013 1 Cl s
82 -1.531181 3 C py 131 1.247796 6 C py
99 -1.239777 4 H s 109 -1.231132 5 H s
Vector 46 Occ=0.000000D+00 E=-9.904107D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.454255 2 C s 129 -3.167957 6 C s
53 2.223242 2 C py 132 -1.919065 6 C pz
22 -1.799024 1 Cl s 166 1.790903 7 Cl s
131 1.614577 6 C py 54 -1.531583 2 C pz
83 1.461825 3 C pz 130 1.287557 6 C px
Vector 47 Occ=0.000000D+00 E=-8.965454D-03
MO Center= 6.5D-02, -8.2D-02, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.069851 2 C s 129 -2.746516 6 C s
81 1.907243 3 C px 53 1.871018 2 C py
132 -1.783862 6 C pz 169 1.402079 7 Cl pz
24 -1.299035 1 Cl py 82 1.294691 3 C py
22 -1.018989 1 Cl s 166 1.006217 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.863296D-03
MO Center= 7.6D-02, -9.5D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.232161 3 C s 129 -9.466310 6 C s
51 -9.335638 2 C s 82 -1.929760 3 C py
205 1.792418 10 H s 195 1.759947 9 H s
81 1.464462 3 C px 99 -1.247413 4 H s
109 -1.221809 5 H s 83 -1.210530 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.765987D-03
MO Center= -3.6D-01, 5.1D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.041696 2 C s 129 -13.086793 6 C s
83 3.896965 3 C pz 81 3.398291 3 C px
22 -3.078669 1 Cl s 166 3.076498 7 Cl s
205 2.881926 10 H s 195 -2.865822 9 H s
99 2.765612 4 H s 109 -2.766448 5 H s
Vector 50 Occ=0.000000D+00 E= 9.918528D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.227041 2 C s 129 11.144514 6 C s
80 -8.263898 3 C s 82 3.497771 3 C py
81 -2.543718 3 C px 132 -2.503106 6 C pz
185 -2.330901 8 H s 215 -2.332123 11 H s
83 2.276065 3 C pz 195 -2.009312 9 H s
Vector 51 Occ=0.000000D+00 E= 1.349063D-02
MO Center= -6.6D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.525481 2 C s 129 -20.514909 6 C s
52 8.651971 2 C px 22 -7.887645 1 Cl s
166 7.882512 7 Cl s 195 7.349137 9 H s
205 -7.314124 10 H s 131 7.196177 6 C py
185 -4.821562 8 H s 215 4.795865 11 H s
Vector 52 Occ=0.000000D+00 E= 1.467036D-02
MO Center= -5.9D-01, 8.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.674164 3 C s 129 -4.679333 6 C s
51 -4.477494 2 C s 215 4.012992 11 H s
185 3.974330 8 H s 99 -3.541350 4 H s
109 -3.530681 5 H s 52 -2.647828 2 C px
132 2.601765 6 C pz 205 -2.290901 10 H s
Vector 53 Occ=0.000000D+00 E= 2.734954D-02
MO Center= -1.1D+00, 1.3D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.807256 6 C s 51 -11.430616 2 C s
81 -6.711804 3 C px 99 5.611889 4 H s
109 -5.626544 5 H s 82 -5.060951 3 C py
205 -4.075948 10 H s 195 3.812164 9 H s
185 -3.762047 8 H s 53 -3.630971 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773955D-02
MO Center= 3.8D-01, -4.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.073599 2 C s 215 -4.611202 11 H s
185 -3.800687 8 H s 129 3.731400 6 C s
80 3.478705 3 C s 76 2.921257 3 C s
130 2.756655 6 C px 52 -2.287962 2 C px
23 1.977507 1 Cl px 168 -1.965493 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.913448D-02
MO Center= 8.0D-03, -1.0D-02, -7.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.976231 3 C pz 185 6.951597 8 H s
215 -6.955422 11 H s 99 5.594373 4 H s
109 -5.578523 5 H s 53 5.479194 2 C py
132 -4.401075 6 C pz 81 4.157695 3 C px
130 3.404532 6 C px 51 3.222470 2 C s
Vector 56 Occ=0.000000D+00 E= 4.017435D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.754607 3 C pz 52 -5.066270 2 C px
132 -4.620427 6 C pz 99 4.299415 4 H s
109 -4.274797 5 H s 185 3.573908 8 H s
215 -3.564438 11 H s 82 -3.513272 3 C py
129 3.365679 6 C s 51 -3.294650 2 C s
Vector 57 Occ=0.000000D+00 E= 4.625663D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.109833 3 C s 51 -14.707221 2 C s
129 -14.606450 6 C s 205 6.175276 10 H s
195 6.137809 9 H s 109 -4.600121 5 H s
99 -4.552013 4 H s 53 -4.381317 2 C py
132 -3.382573 6 C pz 166 3.376568 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.155708D-02
MO Center= 3.1D-02, -4.6D-02, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.395301 1 Cl s 166 -10.364009 7 Cl s
54 8.245557 2 C pz 81 6.042693 3 C px
82 5.808302 3 C py 131 -5.180884 6 C py
130 4.873509 6 C px 132 4.298715 6 C pz
129 -3.577121 6 C s 51 3.456727 2 C s
Vector 59 Occ=0.000000D+00 E= 7.907661D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.880570 3 C s 129 -22.708777 6 C s
51 -22.441417 2 C s 130 9.763212 6 C px
82 -8.786482 3 C py 54 -7.639650 2 C pz
81 6.488386 3 C px 22 -5.819313 1 Cl s
53 -5.802942 2 C py 166 -5.787599 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.375971D-02
MO Center= -8.2D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.694421 6 C s 51 17.202559 2 C s
166 -15.093029 7 Cl s 22 -15.016483 1 Cl s
80 -13.905307 3 C s 131 -5.903310 6 C py
25 -4.633417 1 Cl pz 52 4.631785 2 C px
54 -3.687108 2 C pz 169 2.979807 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.207903D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.678901 2 C s 129 -30.425844 6 C s
81 12.818873 3 C px 130 9.787671 6 C px
53 8.165116 2 C py 82 7.048757 3 C py
22 -6.195694 1 Cl s 166 6.109440 7 Cl s
52 5.249886 2 C px 83 3.681790 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039368D-01
MO Center= 3.5D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.348312 6 C s 51 14.643151 2 C s
52 10.245995 2 C px 131 7.701740 6 C py
195 5.800112 9 H s 205 -5.749376 10 H s
130 5.123682 6 C px 215 4.983916 11 H s
185 -4.866106 8 H s 83 4.772090 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099358D-01
MO Center= -4.6D-02, 7.0D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.980791 2 C s 129 32.788774 6 C s
80 -29.107250 3 C s 22 -11.225784 1 Cl s
166 -11.267146 7 Cl s 76 -7.342103 3 C s
185 -4.250324 8 H s 215 -4.181346 11 H s
184 -3.778151 8 H s 214 -3.738751 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489758D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.585875 2 C s 129 -56.284239 6 C s
22 -20.284910 1 Cl s 166 20.337942 7 Cl s
81 9.977820 3 C px 52 8.363622 2 C px
131 8.342475 6 C py 130 6.482423 6 C px
53 5.797982 2 C py 25 -5.001255 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664558D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.048370 3 C s 22 -10.788242 1 Cl s
166 -10.591839 7 Cl s 129 -10.338379 6 C s
51 -9.784826 2 C s 82 -5.943811 3 C py
54 -5.449917 2 C pz 98 -5.150435 4 H s
108 -5.119183 5 H s 81 4.436394 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964248D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.629869 3 C s 51 4.960915 2 C s
129 4.814976 6 C s 80 -3.534421 3 C s
72 -3.097951 3 C s 82 2.482248 3 C py
98 -1.912704 4 H s 108 -1.905067 5 H s
81 -1.787248 3 C px 47 -1.736887 2 C s
Vector 67 Occ=0.000000D+00 E= 2.078271D-01
MO Center= 1.9D-02, -2.2D-02, -1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.050589 3 C s 166 -2.952744 7 Cl s
22 -2.868579 1 Cl s 54 -1.784516 2 C pz
82 -1.725363 3 C py 125 -1.418645 6 C s
47 -1.381624 2 C s 81 1.232001 3 C px
130 1.175056 6 C px 83 -1.131872 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270517D-01
MO Center= -2.4D-02, 4.3D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.649954 2 C s 125 -5.608062 6 C s
150 2.584319 7 Cl s 6 -2.556221 1 Cl s
52 -2.217626 2 C px 43 -1.869408 2 C s
121 1.856364 6 C s 81 1.715318 3 C px
131 -1.567673 6 C py 21 -1.464139 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362634D-01
MO Center= -8.2D-02, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.204619 2 C s 129 18.353141 6 C s
22 -10.290572 1 Cl s 166 -10.265016 7 Cl s
214 -4.049542 11 H s 184 -4.008684 8 H s
25 -3.527254 1 Cl pz 131 -3.131841 6 C py
98 -2.909631 4 H s 185 -2.791636 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377775D-01
MO Center= -1.7D-01, 1.9D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.933717 6 C s 51 -7.332434 2 C s
82 -5.153662 3 C py 83 4.407843 3 C pz
109 -3.770547 5 H s 99 3.580383 4 H s
81 -3.431030 3 C px 108 -2.929212 5 H s
54 -2.852597 2 C pz 130 -2.666903 6 C px
Vector 71 Occ=0.000000D+00 E= 2.380006D-01
MO Center= -4.2D-02, 8.7D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.687279 3 C s 129 -6.967848 6 C s
51 -6.567082 2 C s 76 4.762880 3 C s
47 -4.631755 2 C s 125 -4.580330 6 C s
52 4.425007 2 C px 131 -3.868738 6 C py
205 3.614969 10 H s 195 3.428460 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399981D-01
MO Center= 4.2D-02, -8.7D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.552315 2 C px 131 5.279206 6 C py
195 4.369982 9 H s 205 -4.273113 10 H s
51 3.438068 2 C s 83 3.331983 3 C pz
129 -3.280892 6 C s 130 2.907670 6 C px
82 -2.486890 3 C py 109 -2.259019 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620109D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.320070 6 C s 51 7.229138 2 C s
132 5.545001 6 C pz 52 5.310635 2 C px
83 -5.159651 3 C pz 185 -5.017131 8 H s
215 5.035083 11 H s 125 -3.485923 6 C s
47 3.453127 2 C s 53 -3.413369 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710333D-01
MO Center= 3.1D-02, -3.6D-02, -1.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.883867 3 C s 51 -12.993334 2 C s
129 -13.016091 6 C s 76 -8.002756 3 C s
47 6.435663 2 C s 125 6.440380 6 C s
130 3.361419 6 C px 82 -2.383123 3 C py
53 -2.239611 2 C py 52 -2.199575 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819397D-01
MO Center= 4.4D-02, -5.8D-02, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.340821 6 C s 51 11.279889 2 C s
83 -5.647805 3 C pz 99 -4.799274 4 H s
109 4.790825 5 H s 52 4.672838 2 C px
82 4.457898 3 C py 22 -4.032994 1 Cl s
166 4.024159 7 Cl s 185 -3.751599 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882819D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.746609 3 C s 129 -4.662480 6 C s
51 -4.489717 2 C s 76 -3.254698 3 C s
82 -2.395700 3 C py 81 1.778674 3 C px
6 -1.732110 1 Cl s 150 -1.717537 7 Cl s
83 -1.587035 3 C pz 22 -1.535718 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024686D-01
MO Center= 4.5D-03, -2.7D-03, 2.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.831226 2 C s 129 -19.850120 6 C s
81 5.004502 3 C px 166 4.456761 7 Cl s
22 -4.423785 1 Cl s 52 4.071554 2 C px
130 3.808921 6 C px 82 3.055871 3 C py
214 2.296488 11 H s 184 -2.284969 8 H s
Vector 78 Occ=0.000000D+00 E= 3.140513D-01
MO Center= 3.1D-02, -3.6D-02, -9.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.940459 3 C s 51 -8.812652 2 C s
129 -8.823723 6 C s 47 -4.798862 2 C s
125 -4.814862 6 C s 76 -3.053772 3 C s
130 2.284341 6 C px 53 -1.820264 2 C py
82 -1.793485 3 C py 164 1.684743 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189445D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.377481 2 C s 129 -4.253918 6 C s
52 2.997933 2 C px 205 -2.253530 10 H s
195 2.215481 9 H s 131 2.011893 6 C py
215 1.973307 11 H s 185 -1.955475 8 H s
130 1.778249 6 C px 132 1.461786 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329474D-01
MO Center= 1.6D-02, -2.6D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.916264 1 Cl s 166 8.886130 7 Cl s
80 -6.207182 3 C s 131 4.522503 6 C py
51 -4.336511 2 C s 129 -4.258945 6 C s
52 -4.155564 2 C px 195 -2.831760 9 H s
205 -2.832491 10 H s 184 2.506986 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356956D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.429030 2 C s 129 -3.358265 6 C s
166 2.035336 7 Cl s 52 -2.015371 2 C px
22 -1.963636 1 Cl s 195 -1.956491 9 H s
205 1.909544 10 H s 82 1.826611 3 C py
131 -1.761468 6 C py 50 -1.499116 2 C pz
Vector 82 Occ=0.000000D+00 E= 3.427451D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.796165 3 C s 51 -13.177529 2 C s
129 -13.168368 6 C s 166 4.429252 7 Cl s
22 4.268276 1 Cl s 130 2.677050 6 C px
53 -2.010076 2 C py 52 -1.845472 2 C px
109 -1.636558 5 H s 167 -1.642933 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.464145D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.881643 6 C s 47 6.838104 2 C s
22 -5.198872 1 Cl s 166 5.051239 7 Cl s
82 -4.412848 3 C py 81 -4.042902 3 C px
131 3.429796 6 C py 54 -3.020277 2 C pz
99 2.977647 4 H s 109 -2.922825 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899500D-01
MO Center= -4.3D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.096176 3 C s 129 -6.504024 6 C s
51 -6.388393 2 C s 76 3.810552 3 C s
22 -3.664355 1 Cl s 166 -3.648687 7 Cl s
47 2.825401 2 C s 205 2.787740 10 H s
195 2.754547 9 H s 125 2.723926 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930806D-01
MO Center= -5.1D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.253224 6 C s 47 7.149752 2 C s
51 4.265136 2 C s 129 -4.178161 6 C s
204 3.745667 10 H s 194 -3.704048 9 H s
132 -2.588107 6 C pz 6 -2.327722 1 Cl s
150 2.316459 7 Cl s 81 2.178323 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973324D-01
MO Center= -5.8D-03, 1.2D-02, 5.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.033183 3 C s 129 -9.716192 6 C s
51 -9.666281 2 C s 47 -6.638119 2 C s
125 -6.639044 6 C s 76 4.798885 3 C s
130 3.495162 6 C px 53 -3.030949 2 C py
185 -2.924135 8 H s 215 -2.938107 11 H s
Vector 87 Occ=0.000000D+00 E= 4.038070D-01
MO Center= -8.7D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.123929 1 Cl s 166 -5.109338 7 Cl s
131 -3.971507 6 C py 47 -3.700027 2 C s
125 3.643143 6 C s 6 -3.346374 1 Cl s
150 3.335679 7 Cl s 52 -2.908407 2 C px
54 2.734627 2 C pz 204 2.648613 10 H s
Vector 88 Occ=0.000000D+00 E= 4.091167D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.733972 3 C s 47 -3.264982 2 C s
125 -3.258796 6 C s 76 -2.823054 3 C s
78 -2.632893 3 C py 99 -2.634163 4 H s
109 -2.624950 5 H s 77 1.923180 3 C px
214 1.781884 11 H s 184 1.771267 8 H s
Vector 89 Occ=0.000000D+00 E= 4.290907D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.023175 2 C s 129 -6.044611 6 C s
131 4.919308 6 C py 52 4.873181 2 C px
82 -4.246031 3 C py 98 4.009869 4 H s
108 -4.024628 5 H s 83 3.278124 3 C pz
79 3.013734 3 C pz 81 -2.930926 3 C px
Vector 90 Occ=0.000000D+00 E= 4.338991D-01
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.106012 1 Cl s 166 8.117434 7 Cl s
80 -7.998103 3 C s 47 7.392510 2 C s
125 7.360588 6 C s 6 -5.190211 1 Cl s
150 -5.151646 7 Cl s 82 3.087102 3 C py
54 2.993899 2 C pz 194 -2.917491 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402312D-01
MO Center= 5.2D-02, -7.0D-02, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.591002 2 C s 129 15.664339 6 C s
80 -14.441435 3 C s 47 4.657825 2 C s
125 4.619643 6 C s 150 -4.519785 7 Cl s
6 -4.479059 1 Cl s 76 -3.956697 3 C s
184 -3.238706 8 H s 214 -3.249163 11 H s
Vector 92 Occ=0.000000D+00 E= 4.692936D-01
MO Center= -2.7D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.065793 6 C s 47 6.995986 2 C s
77 5.163981 3 C px 6 5.065536 1 Cl s
150 -5.062329 7 Cl s 22 -4.729435 1 Cl s
166 4.743196 7 Cl s 83 -4.411090 3 C pz
130 -4.377838 6 C px 126 3.595667 6 C px
Vector 93 Occ=0.000000D+00 E= 4.811198D-01
MO Center= -6.4D-01, 8.6D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.886672 3 C s 76 19.392751 3 C s
51 -17.280097 2 C s 129 -16.129482 6 C s
47 -8.358682 2 C s 125 -7.931658 6 C s
108 -6.757313 5 H s 98 -6.664773 4 H s
82 -4.188962 3 C py 72 -4.087488 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865346D-01
MO Center= -1.3D-01, 1.8D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.924516 6 C s 51 35.409597 2 C s
22 -10.016410 1 Cl s 166 9.849547 7 Cl s
125 -9.676970 6 C s 47 9.410137 2 C s
52 8.206362 2 C px 184 -6.693330 8 H s
214 6.664342 11 H s 130 5.708732 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164148D-01
MO Center= -1.3D-01, 2.0D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.477209 7 Cl s 22 11.348091 1 Cl s
129 -10.937310 6 C s 80 -10.818121 3 C s
51 -10.515233 2 C s 54 3.946449 2 C pz
131 3.743662 6 C py 214 3.471474 11 H s
184 3.433112 8 H s 150 -3.092551 7 Cl s
Vector 96 Occ=0.000000D+00 E= 5.276986D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.716462 2 C s 129 -19.443982 6 C s
47 -10.402469 2 C s 125 10.413967 6 C s
22 -5.463949 1 Cl s 166 5.341738 7 Cl s
81 4.933138 3 C px 77 -4.232145 3 C px
130 3.741900 6 C px 52 3.187166 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511109D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.042199 3 C s 51 3.282154 2 C s
129 3.253272 6 C s 126 2.807309 6 C px
47 -2.631381 2 C s 125 -2.630652 6 C s
80 -2.243682 3 C s 150 -2.149541 7 Cl s
6 -2.116230 1 Cl s 50 -1.958887 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593357D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.231902 6 C s 51 18.024112 2 C s
22 -8.059974 1 Cl s 166 8.021898 7 Cl s
81 3.327172 3 C px 79 -2.730941 3 C pz
6 2.558143 1 Cl s 150 -2.556847 7 Cl s
83 2.519339 3 C pz 53 2.409787 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749661D-01
MO Center= -8.6D-02, 1.4D-01, 9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.777557 3 C s 51 -17.912821 2 C s
129 -17.775355 6 C s 76 -10.531813 3 C s
125 3.491853 6 C s 47 3.423531 2 C s
82 -3.404600 3 C py 130 3.270259 6 C px
81 2.470735 3 C px 72 2.416594 3 C s
Vector 100 Occ=0.000000D+00 E= 5.987471D-01
MO Center= -3.6D-02, 3.8D-02, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.318266 2 C s 129 -4.067031 6 C s
47 -3.429395 2 C s 125 3.365821 6 C s
79 -2.056070 3 C pz 52 1.872923 2 C px
131 1.476347 6 C py 43 1.291019 2 C s
121 -1.282563 6 C s 48 -1.268714 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287260D-01
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.485117 2 C s 129 -5.440317 6 C s
47 -2.655588 2 C s 125 2.587527 6 C s
48 -2.038518 2 C px 43 1.463211 2 C s
121 -1.447059 6 C s 52 1.382320 2 C px
127 -1.379031 6 C py 150 1.352108 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429555D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.099957 3 C s 47 -9.300712 2 C s
125 -9.341649 6 C s 51 7.712935 2 C s
129 7.730737 6 C s 80 -6.593840 3 C s
6 3.866024 1 Cl s 150 3.867367 7 Cl s
72 -3.509628 3 C s 22 -3.394031 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.854969D-01
MO Center= 4.7D-02, -6.6D-02, -4.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.484579 2 C s 129 -11.484624 6 C s
47 -10.173660 2 C s 125 10.142663 6 C s
6 6.587057 1 Cl s 150 -6.575572 7 Cl s
22 -4.235472 1 Cl s 166 4.245692 7 Cl s
43 2.585410 2 C s 121 -2.577736 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059420D-01
MO Center= 3.1D-02, -4.1D-02, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.573447 3 C s 6 -6.658934 1 Cl s
150 -6.670669 7 Cl s 72 -4.872390 3 C s
51 -4.551982 2 C s 129 -4.553509 6 C s
47 -4.244512 2 C s 125 -4.222704 6 C s
22 3.549736 1 Cl s 166 3.554002 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876246D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.630546 6 C s 47 5.579959 2 C s
6 -4.714485 1 Cl s 150 4.707272 7 Cl s
83 -3.103517 3 C pz 126 2.218462 6 C px
82 2.197301 3 C py 48 2.129925 2 C px
49 2.100406 2 C py 127 1.988439 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108275D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.421189 3 C s 47 -6.179773 2 C s
125 -6.064001 6 C s 78 -2.536368 3 C py
126 2.201653 6 C px 77 1.854982 3 C px
79 -1.639046 3 C pz 52 1.623843 2 C px
6 1.614831 1 Cl s 150 1.519738 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390956D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.972485 6 C s 51 5.927427 2 C s
125 -5.804293 6 C s 47 5.755685 2 C s
6 -3.532254 1 Cl s 150 3.511756 7 Cl s
52 2.717950 2 C px 184 -1.886690 8 H s
214 1.892125 11 H s 43 -1.714587 2 C s
Vector 108 Occ=0.000000D+00 E= 8.459173D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.186099 3 C s 125 -5.390327 6 C s
47 -5.313982 2 C s 150 2.744136 7 Cl s
6 2.686879 1 Cl s 51 2.408690 2 C s
72 -2.377904 3 C s 78 -2.272098 3 C py
129 2.279038 6 C s 48 -2.184721 2 C px
Vector 109 Occ=0.000000D+00 E= 8.712326D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.735730 2 C px 127 3.571948 6 C py
125 -3.152451 6 C s 47 3.127140 2 C s
129 -2.779224 6 C s 51 2.760317 2 C s
77 -2.284682 3 C px 193 2.240635 9 H s
203 -2.243911 10 H s 78 -2.196352 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913576D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.550065 3 C s 47 -3.554345 2 C s
125 -3.564368 6 C s 76 3.163413 3 C s
51 -2.703739 2 C s 129 -2.645271 6 C s
49 1.925691 2 C py 128 1.908058 6 C pz
72 -1.569039 3 C s 22 -1.415420 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.528612D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.843356 1 Cl s 150 3.848529 7 Cl s
47 -3.812336 2 C s 125 -3.824011 6 C s
128 -2.468019 6 C pz 50 2.082933 2 C pz
121 1.417190 6 C s 43 1.409525 2 C s
61 1.362664 2 C dxx 78 1.366775 3 C py
Vector 112 Occ=0.000000D+00 E= 9.689015D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.742033 6 C py 47 3.482231 2 C s
125 -3.456043 6 C s 48 3.023293 2 C px
51 2.761549 2 C s 129 -2.770737 6 C s
6 -2.721979 1 Cl s 150 2.712163 7 Cl s
77 -2.247163 3 C px 78 -2.220498 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903598D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.812154 6 C s 51 2.780086 2 C s
77 2.424026 3 C px 128 2.124977 6 C pz
22 -1.958994 1 Cl s 166 1.959588 7 Cl s
78 1.808062 3 C py 183 -1.619469 8 H s
50 1.608958 2 C pz 213 1.609237 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000363D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.920886 6 C s 51 7.865057 2 C s
79 -5.932168 3 C pz 128 4.152795 6 C pz
78 3.574301 3 C py 49 -2.710388 2 C py
50 2.630701 2 C pz 81 2.595448 3 C px
98 -2.558879 4 H s 108 2.539866 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006802D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.392124 3 C s 125 4.601324 6 C s
47 4.562444 2 C s 6 -3.502828 1 Cl s
150 -3.512436 7 Cl s 76 -1.935633 3 C s
61 -1.808484 2 C dxx 121 -1.816317 6 C s
43 -1.798345 2 C s 51 -1.538078 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018007D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.003279 2 C s 129 5.980879 6 C s
76 -5.924246 3 C s 80 -5.476232 3 C s
47 5.139841 2 C s 125 5.109709 6 C s
78 2.458682 3 C py 48 2.182618 2 C px
22 -2.160920 1 Cl s 166 -2.152477 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078142D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.231000 6 C s 47 6.176821 2 C s
80 -4.099171 3 C s 76 -3.888496 3 C s
126 -2.939920 6 C px 50 2.902105 2 C pz
22 2.208831 1 Cl s 166 2.189777 7 Cl s
72 -1.859194 3 C s 61 -1.735182 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083845D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.591035 2 C s 125 -6.574958 6 C s
77 2.627351 3 C px 51 2.411010 2 C s
129 -2.402655 6 C s 126 2.341803 6 C px
65 2.234246 2 C dyz 131 2.079508 6 C py
48 2.005280 2 C px 52 1.959133 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102056D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.575942 2 C s 125 -7.545095 6 C s
43 -3.053633 2 C s 121 3.048658 6 C s
131 2.592124 6 C py 48 2.561121 2 C px
64 -2.532233 2 C dyy 52 2.393684 2 C px
126 2.163868 6 C px 204 -2.121727 10 H s
Vector 120 Occ=0.000000D+00 E= 1.116481D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.720489 3 C s 126 3.448661 6 C px
95 2.936829 3 C dzz 22 -2.647777 1 Cl s
166 -2.650372 7 Cl s 49 -2.574618 2 C py
93 2.263569 3 C dyy 90 2.178587 3 C dxx
50 -2.027088 2 C pz 97 -1.736386 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121890D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.789217 3 C s 78 -3.207600 3 C py
76 2.775594 3 C s 77 2.339789 3 C px
63 -2.262262 2 C dxz 79 -2.070663 3 C pz
139 -1.929006 6 C dxx 43 -1.915554 2 C s
121 -1.901877 6 C s 150 -1.886285 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143595D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.886886 2 C s 129 -7.848931 6 C s
6 -3.490685 1 Cl s 150 3.478053 7 Cl s
126 -3.345352 6 C px 50 -2.897742 2 C pz
49 -1.976486 2 C py 130 1.938862 6 C px
83 1.865597 3 C pz 79 -1.755347 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.199964D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.675913 2 C s 129 -5.564978 6 C s
79 -2.381474 3 C pz 125 -2.005212 6 C s
47 1.753529 2 C s 77 -1.584709 3 C px
81 1.503737 3 C px 48 1.470922 2 C px
203 -1.378876 10 H s 126 1.358001 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206679D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.766198 3 C s 47 5.361542 2 C s
125 5.272738 6 C s 129 -3.892659 6 C s
51 -3.749488 2 C s 61 -3.578722 2 C dxx
43 -3.388079 2 C s 121 -3.310254 6 C s
139 -3.200311 6 C dxx 94 2.894959 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214523D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.090677 6 C s 51 5.011137 2 C s
77 3.544297 3 C px 48 2.345840 2 C px
6 -2.223083 1 Cl s 150 2.217032 7 Cl s
126 2.189204 6 C px 63 2.172452 2 C dxz
47 1.900796 2 C s 139 -1.852644 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277570D+00
MO Center= -6.0D-01, 9.8D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.353630 6 C s 98 3.146664 4 H s
47 -2.657567 2 C s 108 -2.527785 5 H s
82 -2.325016 3 C py 81 -2.220245 3 C px
121 -2.013781 6 C s 79 1.953488 3 C pz
139 -1.772137 6 C dxx 150 -1.719965 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278050D+00
MO Center= -5.7D-01, 6.1D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.870227 3 C s 76 3.150840 3 C s
47 -2.960393 2 C s 108 -2.764131 5 H s
126 2.296171 6 C px 125 -2.138554 6 C s
22 -2.124720 1 Cl s 98 -2.008515 4 H s
166 -1.981594 7 Cl s 204 -1.897662 10 H s
Vector 128 Occ=0.000000D+00 E= 1.282964D+00
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.232932 6 C s 51 5.155350 2 C s
214 -3.026704 11 H s 184 -3.006147 8 H s
213 -2.442713 11 H s 183 -2.427111 8 H s
166 -2.143353 7 Cl s 22 -2.102034 1 Cl s
128 -1.915203 6 C pz 76 -1.868287 3 C s
Vector 129 Occ=0.000000D+00 E= 1.319328D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.109097 6 C s 51 13.952831 2 C s
47 -9.597564 2 C s 125 9.630759 6 C s
52 4.073655 2 C px 166 3.684558 7 Cl s
130 3.649564 6 C px 121 -3.549483 6 C s
22 -3.510709 1 Cl s 144 -3.527913 6 C dzz
Vector 130 Occ=0.000000D+00 E= 1.320273D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.888113 3 C s 51 -14.294195 2 C s
129 -13.073350 6 C s 72 3.327001 3 C s
43 -2.658087 2 C s 76 -2.435773 3 C s
121 -2.363383 6 C s 93 2.245218 3 C dyy
22 2.122533 1 Cl s 82 -2.048372 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350350D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.421139 2 C s 129 -8.400509 6 C s
47 6.571906 2 C s 125 -6.593186 6 C s
22 -3.143070 1 Cl s 166 3.150049 7 Cl s
97 2.956904 4 H s 107 -2.941412 5 H s
79 2.164860 3 C pz 194 -2.067502 9 H s
Vector 132 Occ=0.000000D+00 E= 1.377706D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.980722 3 C s 47 -12.479603 2 C s
125 -12.467640 6 C s 80 8.576983 3 C s
72 -8.068533 3 C s 95 -6.232987 3 C dzz
93 -6.153774 3 C dyy 90 -5.779139 3 C dxx
51 -3.788179 2 C s 43 3.721294 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411309D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.622452 3 C s 47 3.472501 2 C s
125 3.323514 6 C s 64 -2.697713 2 C dyy
141 2.266027 6 C dxz 92 2.241455 3 C dxz
93 -2.178634 3 C dyy 94 -2.108031 3 C dyz
6 -2.000368 1 Cl s 150 -1.978525 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414761D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.557995 2 C s 129 -14.629075 6 C s
22 -3.978847 1 Cl s 166 3.976841 7 Cl s
107 3.331348 5 H s 97 -3.309500 4 H s
125 -3.266698 6 C s 47 3.175525 2 C s
214 2.983714 11 H s 184 -2.948518 8 H s
Vector 135 Occ=0.000000D+00 E= 1.460075D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.496534 3 C s 76 7.926650 3 C s
51 6.556087 2 C s 129 6.442330 6 C s
95 -3.066788 3 C dzz 72 -3.011350 3 C s
64 2.820834 2 C dyy 43 2.739917 2 C s
141 -2.730745 6 C dxz 121 2.690705 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475443D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.676762 2 C s 125 -8.607720 6 C s
61 -4.249558 2 C dxx 43 -3.420755 2 C s
121 3.430139 6 C s 193 3.394387 9 H s
203 -3.402022 10 H s 142 3.092583 6 C dyy
6 2.976197 1 Cl s 150 -2.983939 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502872D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.452266 3 C s 80 -8.809589 3 C s
72 -6.407366 3 C s 125 -5.913179 6 C s
47 -5.825753 2 C s 93 -4.047535 3 C dyy
95 -3.843019 3 C dzz 78 -3.744756 3 C py
97 3.582438 4 H s 107 3.591360 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629700D+00
MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.200035 1 Cl s 150 12.235485 7 Cl s
22 -7.785459 1 Cl s 166 -7.798742 7 Cl s
80 4.588627 3 C s 51 4.190385 2 C s
129 4.203116 6 C s 37 -3.829939 1 Cl dzz
179 -3.795923 7 Cl dyy 181 -3.772842 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657385D+00
MO Center= 1.7D-01, -2.3D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.820204 1 Cl s 150 -11.778047 7 Cl s
47 -5.450068 2 C s 125 5.456962 6 C s
22 -5.156390 1 Cl s 166 5.131287 7 Cl s
51 4.450605 2 C s 129 -4.415243 6 C s
37 -3.588943 1 Cl dzz 179 3.546485 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126647D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.525143 1 Cl py 14 -1.350418 1 Cl py
125 -1.294087 6 C s 47 1.280899 2 C s
215 -1.171624 11 H s 185 1.162826 8 H s
160 1.138317 7 Cl px 162 -1.042105 7 Cl pz
157 -0.995536 7 Cl px 20 -0.980632 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134471D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.453789 1 Cl py 76 -1.440811 3 C s
14 -1.279315 1 Cl py 162 1.231165 7 Cl pz
159 -1.071689 7 Cl pz 20 -0.863586 1 Cl py
91 -0.827701 3 C dxy 160 -0.808113 7 Cl px
165 -0.760003 7 Cl pz 72 0.721561 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161433D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.308470 3 C s 166 -2.620813 7 Cl s
22 -2.604343 1 Cl s 76 -1.457032 3 C s
54 -1.296368 2 C pz 82 -1.084022 3 C py
160 -1.085109 7 Cl px 16 1.065551 1 Cl px
157 0.939049 7 Cl px 13 -0.931261 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167071D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.726256 6 C s 51 2.701816 2 C s
16 -1.525568 1 Cl px 13 1.319696 1 Cl px
161 -1.191280 7 Cl py 185 -1.156936 8 H s
215 1.158717 11 H s 22 -1.119812 1 Cl s
166 1.120811 7 Cl s 158 1.029538 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193234D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.327747 3 C s 51 -2.092850 2 C s
129 -2.100676 6 C s 125 -1.137369 6 C s
47 -1.108886 2 C s 166 -0.986144 7 Cl s
22 -0.979526 1 Cl s 16 0.957243 1 Cl px
172 0.819272 7 Cl dxz 195 0.816030 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213994D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.177996 2 C s 129 -2.137248 6 C s
83 -1.328431 3 C pz 82 1.217390 3 C py
125 1.121344 6 C s 47 -1.093749 2 C s
99 -0.913547 4 H s 109 0.916769 5 H s
108 0.878848 5 H s 98 -0.873485 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241703D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.565276 3 C s 80 3.131160 3 C s
47 -2.464922 2 C s 125 -2.346215 6 C s
72 -1.423410 3 C s 18 -1.368633 1 Cl pz
161 -1.218956 7 Cl py 93 -1.023647 3 C dyy
15 0.997952 1 Cl pz 90 -0.979739 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242055D+00
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.771247 6 C s 47 2.636984 2 C s
150 1.130163 7 Cl s 6 -1.123726 1 Cl s
121 1.004253 6 C s 43 -0.975720 2 C s
171 0.891871 7 Cl dxy 27 -0.886149 1 Cl dxy
172 0.820429 7 Cl dxz 61 -0.800385 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258653D+00
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.554643 3 C s 76 7.190986 3 C s
51 -3.933341 2 C s 129 -3.945681 6 C s
47 -3.644894 2 C s 125 -3.598144 6 C s
72 -1.942608 3 C s 126 1.269878 6 C px
27 1.249965 1 Cl dxy 93 -1.064341 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292830D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.020708 2 C s 129 -3.011592 6 C s
22 -1.739043 1 Cl s 166 1.731526 7 Cl s
18 1.360727 1 Cl pz 131 1.309933 6 C py
52 1.069384 2 C px 15 -0.995606 1 Cl pz
174 0.870744 7 Cl dyz 161 -0.827259 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323742D+00
MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.493779 2 C s 129 -2.502031 6 C s
83 -1.175021 3 C pz 82 1.155612 3 C py
125 1.130688 6 C s 47 -1.121204 2 C s
99 -0.951344 4 H s 109 0.953556 5 H s
30 0.920791 1 Cl dyz 183 0.852061 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365635D+00
MO Center= 1.8D-01, -2.3D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.184698 6 C s 51 3.083082 2 C s
52 1.991497 2 C px 132 1.407372 6 C pz
131 1.266008 6 C py 215 1.093235 11 H s
185 -1.084638 8 H s 214 1.052736 11 H s
184 -1.035952 8 H s 28 1.002728 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371759D+00
MO Center= 1.1D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.498256 3 C s 80 3.546583 3 C s
51 -3.041256 2 C s 129 -2.955164 6 C s
72 -2.265748 3 C s 47 -1.960864 2 C s
125 -1.945908 6 C s 78 -1.635933 3 C py
95 -1.418922 3 C dzz 93 -1.301608 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.414005D+00
MO Center= 5.3D-02, -7.0D-02, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.688833 3 C s 51 -3.365129 2 C s
129 -3.355059 6 C s 76 -2.110104 3 C s
125 1.678171 6 C s 47 1.654043 2 C s
6 -1.227874 1 Cl s 150 -1.227810 7 Cl s
34 -1.057859 1 Cl dxz 28 1.041663 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533429D+00
MO Center= 4.4D-02, -5.6D-02, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.211432 1 Cl s 150 -4.225153 7 Cl s
51 -3.025577 2 C s 129 3.014626 6 C s
47 -2.876009 2 C s 125 2.857690 6 C s
50 1.824801 2 C pz 127 -1.424869 6 C py
185 1.421256 8 H s 215 -1.421498 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547828D+00
MO Center= 1.1D-01, -1.5D-01, -9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.612170 1 Cl s 150 4.616600 7 Cl s
76 -3.731983 3 C s 51 -2.733661 2 C s
129 -2.733404 6 C s 50 1.795927 2 C pz
22 1.394358 1 Cl s 166 1.394855 7 Cl s
127 1.362684 6 C py 32 -1.249183 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594971D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.478883 2 C s 125 -4.459831 6 C s
6 -2.820794 1 Cl s 150 2.798413 7 Cl s
213 2.367924 11 H s 183 -2.344379 8 H s
78 1.463962 3 C py 79 -1.364415 3 C pz
193 -1.261576 9 H s 107 1.188865 5 H s
Vector 157 Occ=0.000000D+00 E= 2.608822D+00
MO Center= -2.2D-01, 3.0D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.748533 3 C s 203 3.100062 10 H s
193 3.069444 9 H s 80 -2.091222 3 C s
48 1.382760 2 C px 125 -1.215650 6 C s
72 -1.148274 3 C s 199 1.117869 9 H px
47 -1.071804 2 C s 52 -1.058560 2 C px
Vector 158 Occ=0.000000D+00 E= 2.662889D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.343020 3 C s 51 -5.640635 2 C s
129 -5.630586 6 C s 76 -4.769677 3 C s
97 3.107135 4 H s 107 3.109277 5 H s
47 2.939699 2 C s 125 2.948805 6 C s
183 -2.503454 8 H s 213 -2.504632 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715173D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.629002 2 C s 129 -6.620691 6 C s
193 2.718973 9 H s 203 -2.704500 10 H s
125 -2.661018 6 C s 47 2.621843 2 C s
48 2.321419 2 C px 107 2.299127 5 H s
97 -2.285539 4 H s 22 -2.014164 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773904D+00
MO Center= -4.0D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.721627 6 C s 51 2.298945 2 C s
47 -2.206546 2 C s 183 2.065151 8 H s
213 1.904582 11 H s 125 -1.874827 6 C s
97 1.396965 4 H s 107 1.287214 5 H s
203 1.287165 10 H s 78 -1.262254 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776290D+00
MO Center= -3.4D-01, 4.2D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.878988 2 C s 129 -2.559601 6 C s
125 -2.344198 6 C s 47 2.064493 2 C s
6 -1.988889 1 Cl s 150 1.983804 7 Cl s
79 -1.391412 3 C pz 213 1.267688 11 H s
48 1.240470 2 C px 107 1.091307 5 H s
Vector 162 Occ=0.000000D+00 E= 2.798013D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.336787 2 C s 129 -3.324539 6 C s
193 3.122961 9 H s 203 -3.125998 10 H s
48 3.000139 2 C px 97 2.610264 4 H s
107 -2.586234 5 H s 127 2.510625 6 C py
47 2.453425 2 C s 125 -2.456705 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904690D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.318973 3 C s 193 -2.068506 9 H s
203 -2.073814 10 H s 47 2.010774 2 C s
125 2.010353 6 C s 51 -1.606253 2 C s
129 -1.609813 6 C s 213 -0.790467 11 H s
183 -0.777746 8 H s 98 -0.671448 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066816D+00
MO Center= -2.9D-01, 4.3D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.221292 11 H s 183 2.203266 8 H s
76 -1.780457 3 C s 128 1.233473 6 C pz
141 1.060198 6 C dxz 129 0.996919 6 C s
51 0.975972 2 C s 49 0.934190 2 C py
62 0.870671 2 C dxy 64 -0.820005 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071661D+00
MO Center= -3.9D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.095824 9 H s 203 2.091353 10 H s
97 2.058035 4 H s 107 -2.057820 5 H s
79 1.933781 3 C pz 48 -1.498196 2 C px
125 1.477134 6 C s 47 -1.447883 2 C s
128 -1.415141 6 C pz 78 -1.290076 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136283D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.054725 3 C s 47 -3.584512 2 C s
125 -3.600933 6 C s 80 3.248195 3 C s
51 -2.002340 2 C s 129 -1.974934 6 C s
78 -1.552920 3 C py 97 1.507440 4 H s
107 1.513899 5 H s 126 1.333658 6 C px
Vector 167 Occ=0.000000D+00 E= 3.150005D+00
MO Center= -4.5D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.557978 2 C pz 47 1.458598 2 C s
125 -1.418869 6 C s 77 1.303989 3 C px
126 1.201425 6 C px 82 -1.107936 3 C py
81 -1.032661 3 C px 128 0.943795 6 C pz
78 0.924344 3 C py 131 0.925301 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176839D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.852273 6 C py 77 -1.469695 3 C px
18 -1.423137 1 Cl pz 50 -1.383394 2 C pz
79 -1.330823 3 C pz 6 -1.288352 1 Cl s
49 -1.291111 2 C py 97 -1.278318 4 H s
150 1.282614 7 Cl s 107 1.268810 5 H s
Vector 169 Occ=0.000000D+00 E= 3.198823D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.921512 3 C s 51 -2.120989 2 C s
129 -2.131052 6 C s 50 -1.749028 2 C pz
80 1.627722 3 C s 46 -1.547739 2 C pz
18 -1.420945 1 Cl pz 124 1.229263 6 C pz
121 -1.202942 6 C s 43 -1.182356 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256198D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.144327 2 C s 125 -4.123331 6 C s
203 -2.593512 10 H s 43 -2.570462 2 C s
193 2.582372 9 H s 121 2.562650 6 C s
61 -2.145022 2 C dxx 183 2.003126 8 H s
213 -1.985465 11 H s 126 1.875467 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280147D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.074041 3 C s 125 -2.389355 6 C s
47 -2.327677 2 C s 129 2.156427 6 C s
51 2.123161 2 C s 80 -2.036546 3 C s
78 -1.490398 3 C py 193 1.325027 9 H s
203 1.295461 10 H s 62 -1.218019 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309133D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.753742 3 C s 51 -3.011697 2 C s
129 -2.909145 6 C s 126 -1.294975 6 C px
72 -1.110136 3 C s 62 1.056531 2 C dxy
94 -1.002271 3 C dyz 48 0.963481 2 C px
90 -0.869487 3 C dxx 49 0.810282 2 C py
Vector 173 Occ=0.000000D+00 E= 3.314627D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.375244 6 C s 51 2.222530 2 C s
47 -1.774324 2 C s 125 1.763491 6 C s
43 0.991791 2 C s 121 -0.974926 6 C s
65 -0.950457 2 C dyz 137 -0.915900 6 C dyz
140 -0.845718 6 C dxy 144 -0.843244 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351132D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.899139 2 C s 129 -3.873870 6 C s
79 -2.176046 3 C pz 49 -1.602387 2 C py
62 -1.593468 2 C dxy 183 -1.475326 8 H s
213 1.467193 11 H s 78 1.296368 3 C py
193 -1.234766 9 H s 203 1.237158 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392674D+00
MO Center= -6.5D-01, 8.9D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.724811 3 C px 51 3.512424 2 C s
129 -3.488514 6 C s 125 3.159052 6 C s
47 -3.100585 2 C s 81 1.965761 3 C px
79 -1.659154 3 C pz 78 -1.603859 3 C py
49 -1.528765 2 C py 126 -1.523634 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397492D+00
MO Center= -4.3D-01, 6.1D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.579709 6 C s 51 3.518352 2 C s
213 2.536769 11 H s 183 -2.489133 8 H s
107 1.932238 5 H s 97 -1.897283 4 H s
128 1.898375 6 C pz 48 1.812276 2 C px
124 1.807873 6 C pz 203 -1.589294 10 H s
Vector 177 Occ=0.000000D+00 E= 3.400323D+00
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.145234 8 H s 213 2.089311 11 H s
80 1.916718 3 C s 92 -1.657669 3 C dxz
49 1.647647 2 C py 72 -1.651857 3 C s
129 -1.575036 6 C s 97 1.546508 4 H s
51 -1.536726 2 C s 107 1.517328 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413931D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.056246 3 C s 80 1.841619 3 C s
47 -1.812528 2 C s 125 -1.713384 6 C s
94 1.559562 3 C dyz 126 1.503088 6 C px
92 1.423623 3 C dxz 50 -1.137420 2 C pz
65 -1.089134 2 C dyz 78 -1.092889 3 C py
Vector 179 Occ=0.000000D+00 E= 3.489246D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.593214 3 C s 72 2.528972 3 C s
97 -2.490351 4 H s 107 -2.474087 5 H s
47 -2.152495 2 C s 125 -2.139294 6 C s
126 1.908559 6 C px 92 -1.804026 3 C dxz
93 1.782753 3 C dyy 193 -1.683399 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505238D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.769957 3 C dxy 85 -1.397252 3 C dxy
80 1.278673 3 C s 63 1.236284 2 C dxz
140 1.059666 6 C dxy 92 0.938357 3 C dxz
97 0.904051 4 H s 94 -0.877672 3 C dyz
107 0.878857 5 H s 88 0.795834 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558168D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.603647 4 H s 107 -3.610173 5 H s
51 3.424762 2 C s 129 -3.424708 6 C s
75 2.414002 3 C pz 47 -2.293952 2 C s
125 2.299714 6 C s 92 -2.124042 3 C dxz
93 -1.901348 3 C dyy 79 1.831546 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581757D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.782819 2 C s 129 -2.715091 6 C s
47 -2.156610 2 C s 125 1.922788 6 C s
63 -1.632116 2 C dxz 203 -1.607205 10 H s
143 1.549258 6 C dyz 141 1.435776 6 C dxz
140 1.307469 6 C dxy 48 -1.100125 2 C px
Vector 183 Occ=0.000000D+00 E= 3.586681D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.808770 9 H s 203 2.540955 10 H s
95 -2.403377 3 C dzz 76 2.169951 3 C s
61 -2.091770 2 C dxx 94 1.966607 3 C dyz
72 -1.877024 3 C s 213 -1.859007 11 H s
183 -1.685336 8 H s 48 1.567601 2 C px
Vector 184 Occ=0.000000D+00 E= 3.680545D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.556682 3 C s 51 -4.769322 2 C s
129 -4.738393 6 C s 98 -1.155835 4 H s
108 -1.152729 5 H s 122 -1.103952 6 C px
130 1.005682 6 C px 91 -0.982812 3 C dxy
203 0.916623 10 H s 74 0.906111 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724208D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.183370 6 C s 51 2.168572 2 C s
48 1.239220 2 C px 52 1.221591 2 C px
125 -1.141954 6 C s 47 1.132905 2 C s
128 1.101318 6 C pz 6 -0.967837 1 Cl s
79 -0.965845 3 C pz 150 0.966348 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777515D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.231677 3 C s 129 -1.923071 6 C s
51 -1.896580 2 C s 76 1.707772 3 C s
125 -0.958589 6 C s 47 -0.947104 2 C s
57 -0.577765 2 C dxz 166 0.569561 7 Cl s
22 0.564035 1 Cl s 48 -0.565118 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785697D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.898227 2 C s 125 -0.881365 6 C s
141 -0.672641 6 C dxz 62 0.633648 2 C dxy
51 -0.612931 2 C s 129 0.615831 6 C s
79 -0.583125 3 C pz 213 -0.520956 11 H s
183 0.517601 8 H s 64 -0.485695 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829180D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.470630 3 C s 129 -2.674472 6 C s
51 -2.656433 2 C s 76 -1.752507 3 C s
78 1.161802 3 C py 97 -1.162869 4 H s
107 -1.159096 5 H s 72 1.081059 3 C s
108 -0.959824 5 H s 98 -0.947320 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847119D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.355074 3 C pz 193 -1.226962 9 H s
203 1.226763 10 H s 98 1.065446 4 H s
79 1.047388 3 C pz 108 -1.047126 5 H s
78 -1.023198 3 C py 61 0.974115 2 C dxx
43 0.889036 2 C s 121 -0.891531 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883329D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.305270 3 C s 129 -1.992375 6 C s
51 -1.962775 2 C s 82 -0.679463 3 C py
97 -0.640090 4 H s 107 -0.629366 5 H s
128 0.607260 6 C pz 150 -0.599162 7 Cl s
6 -0.595991 1 Cl s 100 -0.570250 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924831D+00
MO Center= -3.4D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.052191 2 C s 129 -3.018776 6 C s
79 -1.608617 3 C pz 49 -1.133048 2 C py
6 0.969392 1 Cl s 150 -0.965846 7 Cl s
47 -0.898751 2 C s 125 0.876144 6 C s
81 0.860236 3 C px 126 -0.841995 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951404D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.515340 2 C s 129 -2.477709 6 C s
50 -1.147263 2 C pz 127 0.983894 6 C py
81 0.854167 3 C px 77 -0.822233 3 C px
82 0.808238 3 C py 130 0.655096 6 C px
191 0.652084 8 H pz 188 -0.608580 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955302D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.444911 3 C s 50 -1.448817 2 C pz
80 1.275452 3 C s 72 -1.253047 3 C s
125 -1.097968 6 C s 47 -1.073926 2 C s
127 -0.991489 6 C py 6 -0.980981 1 Cl s
150 -0.964523 7 Cl s 126 0.921732 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030488D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.409538 2 C s 129 -3.413995 6 C s
22 -1.196084 1 Cl s 166 1.197140 7 Cl s
193 -1.184630 9 H s 203 1.183906 10 H s
77 -1.170663 3 C px 122 -1.039067 6 C px
209 -0.748276 10 H px 81 0.743006 3 C px
Vector 195 Occ=0.000000D+00 E= 4.053846D+00
MO Center= -4.3D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.454736 3 C s 47 -2.842179 2 C s
125 -2.815995 6 C s 80 2.624442 3 C s
78 -1.401713 3 C py 72 -1.263838 3 C s
48 -1.177532 2 C px 51 -1.115674 2 C s
126 1.089858 6 C px 129 -1.058936 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089436D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.486956 2 C s 129 -4.481422 6 C s
22 -2.092658 1 Cl s 166 2.086831 7 Cl s
125 -1.678378 6 C s 47 1.668432 2 C s
6 1.139668 1 Cl s 150 -1.137687 7 Cl s
73 -1.101281 3 C px 184 -1.034713 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138896D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.719161 3 C s 76 2.426359 3 C s
72 -1.365106 3 C s 78 -1.312929 3 C py
95 -1.130920 3 C dzz 77 0.956640 3 C px
47 0.951561 2 C s 125 0.952152 6 C s
126 -0.933812 6 C px 61 -0.921585 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.320950D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.654617 1 Cl s 150 5.659145 7 Cl s
51 4.106040 2 C s 129 4.108047 6 C s
22 -3.966542 1 Cl s 166 -3.967595 7 Cl s
5 2.717456 1 Cl s 149 2.719520 7 Cl s
37 -2.189698 1 Cl dzz 179 -2.132395 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399882D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.619129 1 Cl s 150 -8.616610 7 Cl s
5 4.690074 1 Cl s 149 -4.688813 7 Cl s
32 -3.226478 1 Cl dxx 35 -3.208749 1 Cl dyy
176 3.220513 7 Cl dxx 179 3.166478 7 Cl dyy
181 3.178220 7 Cl dzz 37 -3.131909 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411545D+00
MO Center= -4.1D-03, 7.0D-03, 4.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.813774 1 Cl s 150 6.810764 7 Cl s
5 3.590548 1 Cl s 149 3.591108 7 Cl s
32 -2.564176 1 Cl dxx 35 -2.560269 1 Cl dyy
176 -2.547009 7 Cl dxx 181 -2.504070 7 Cl dzz
179 -2.478803 7 Cl dyy 37 -2.408338 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645015D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.596227 6 C s 51 5.544755 2 C s
22 -1.974550 1 Cl s 166 1.977722 7 Cl s
73 1.413114 3 C px 122 1.151602 6 C px
184 -1.000762 8 H s 214 1.005260 11 H s
77 0.995249 3 C px 45 0.981875 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735258D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.653843 3 C s 51 -3.697689 2 C s
129 -3.639731 6 C s 76 -1.839842 3 C s
72 1.453283 3 C s 47 1.367784 2 C s
125 1.373048 6 C s 90 1.167134 3 C dxx
93 0.991322 3 C dyy 95 0.928734 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863913D+00
MO Center= 5.1D-02, 4.4D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.331602 2 C s 129 -2.044629 6 C s
52 1.405697 2 C px 131 1.098433 6 C py
214 0.984880 11 H s 132 0.875589 6 C pz
184 -0.866395 8 H s 213 -0.857382 11 H s
124 -0.822358 6 C pz 183 0.779405 8 H s
Vector 204 Occ=0.000000D+00 E= 4.864753D+00
MO Center= -6.2D-01, 3.4D-01, 2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.657420 3 C s 129 -1.480600 6 C s
76 -1.223413 3 C s 44 -1.149477 2 C px
72 1.103599 3 C s 51 -1.016487 2 C s
193 -0.957186 9 H s 93 0.931292 3 C dyy
203 -0.901710 10 H s 95 0.831863 3 C dzz
Vector 205 Occ=0.000000D+00 E= 4.923595D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.361167 6 C s 51 2.347657 2 C s
82 1.243501 3 C py 75 1.213756 3 C pz
97 1.106240 4 H s 107 -1.106679 5 H s
83 -1.067805 3 C pz 98 -1.050884 4 H s
108 1.048559 5 H s 74 -0.892687 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592016D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.420197 2 C s 125 -6.398656 6 C s
43 4.220451 2 C s 121 -4.186078 6 C s
55 -2.267812 2 C dxx 58 -2.274879 2 C dyy
60 -2.278974 2 C dzz 136 2.263189 6 C dyy
138 2.263048 6 C dzz 133 2.248675 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599532D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.137864 6 C s 47 4.067603 2 C s
121 4.060373 6 C s 43 4.013971 2 C s
76 3.679455 3 C s 72 3.368248 3 C s
133 -2.014148 6 C dxx 136 -1.987378 6 C dyy
138 -1.982732 6 C dzz 55 -1.966355 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677708D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.694178 3 C s 72 4.989200 3 C s
47 -4.231590 2 C s 125 -4.191919 6 C s
87 -2.759155 3 C dyy 89 -2.764685 3 C dzz
84 -2.728239 3 C dxx 95 -2.629273 3 C dzz
93 -2.569250 3 C dyy 90 -2.491975 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416517D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.816988 7 Cl s 6 3.769306 1 Cl s
149 3.427369 7 Cl s 5 3.383149 1 Cl s
147 -2.236851 7 Cl s 3 -2.208483 1 Cl s
170 -1.868918 7 Cl dxx 173 -1.869070 7 Cl dyy
175 -1.869851 7 Cl dzz 26 -1.843747 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417547D+01
MO Center= 2.1D-01, -3.1D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.806878 1 Cl s 150 -3.757717 7 Cl s
5 3.477873 1 Cl s 149 -3.434463 7 Cl s
3 -2.236949 1 Cl s 147 2.208577 7 Cl s
26 -1.875503 1 Cl dxx 29 -1.877411 1 Cl dyy
31 -1.880893 1 Cl dzz 170 1.852831 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583001D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.123749 1 Cl py 8 2.107025 1 Cl py
156 2.068836 7 Cl pz 153 2.052638 7 Cl pz
14 -1.514611 1 Cl py 159 -1.476557 7 Cl pz
10 -1.167695 1 Cl px 7 -1.158539 1 Cl px
154 -1.024557 7 Cl px 151 -1.016410 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585730D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.372059 1 Cl py 8 2.353850 1 Cl py
156 -1.835654 7 Cl pz 153 -1.821626 7 Cl pz
14 -1.693632 1 Cl py 154 1.485932 7 Cl px
151 1.474469 7 Cl px 159 1.311012 7 Cl pz
157 -1.060582 7 Cl px 17 0.928671 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598056D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.345036 1 Cl px 7 2.329734 1 Cl px
13 -1.691268 1 Cl px 154 1.661097 7 Cl px
151 1.650126 7 Cl px 155 1.630935 7 Cl py
152 1.620410 7 Cl py 157 -1.196962 7 Cl px
158 -1.177500 7 Cl py 129 1.138760 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601135D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.235047 3 C s 10 2.128836 1 Cl px
7 2.115456 1 Cl px 154 -2.023780 7 Cl px
151 -2.010931 7 Cl px 13 -1.537750 1 Cl px
157 1.460399 7 Cl px 155 -1.279425 7 Cl py
152 -1.271472 7 Cl py 11 1.188640 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695823D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.485333 1 Cl pz 12 2.478579 1 Cl pz
152 1.961540 7 Cl py 155 1.956115 7 Cl py
15 -1.943468 1 Cl pz 158 -1.535245 7 Cl py
18 1.461949 1 Cl pz 153 -1.282216 7 Cl pz
156 -1.278632 7 Cl pz 76 -1.245267 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725492D+01
MO Center= 2.1D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.541348 1 Cl pz 12 2.528752 1 Cl pz
47 -2.191888 2 C s 125 2.190292 6 C s
15 -2.013069 1 Cl pz 152 -1.814705 7 Cl py
155 -1.805411 7 Cl py 18 1.549034 1 Cl pz
158 1.441333 7 Cl py 153 1.428802 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476855D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.938079 3 C s 125 3.957403 6 C s
47 3.927879 2 C s 72 3.789518 3 C s
43 3.309090 2 C s 121 3.321347 6 C s
68 -2.887257 3 C s 117 -2.448367 6 C s
39 -2.436117 2 C s 80 -2.140213 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495287D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.567040 2 C s 125 -7.561292 6 C s
43 3.529261 2 C s 121 -3.518816 6 C s
39 -3.193693 2 C s 117 3.187900 6 C s
61 -2.456910 2 C dxx 142 2.403305 6 C dyy
66 -2.274507 2 C dzz 144 2.245074 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549505D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.708555 3 C s 47 -5.919541 2 C s
125 -5.902655 6 C s 72 3.568631 3 C s
68 -3.505062 3 C s 95 -2.713985 3 C dzz
80 2.645089 3 C s 93 -2.638220 3 C dyy
90 -2.565517 3 C dxx 87 -2.148538 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211414D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411293 7 Cl s 2 1.387336 1 Cl s
147 -1.259248 7 Cl s 3 -1.237870 1 Cl s
145 -1.109118 7 Cl s 1 -1.090291 1 Cl s
150 0.860884 7 Cl s 6 0.846498 1 Cl s
149 0.768269 7 Cl s 5 0.755009 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411359 1 Cl s 146 -1.387402 7 Cl s
3 -1.259575 1 Cl s 147 1.238197 7 Cl s
1 -1.109132 1 Cl s 145 1.090305 7 Cl s
6 0.856709 1 Cl s 150 -0.841917 7 Cl s
5 0.779397 1 Cl s 149 -0.766375 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.970 0.965 0.970
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.966 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.990 0.976 0.982 0.991 0.979 0.891 0.883 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.999 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.890 0.873 0.968 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.977 0.978 0.954 0.958 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.989 0.958 0.727 0.758
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.715 0.750 0.989 0.991 0.987 0.991 0.978 0.988 0.989 0.980
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.994 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.969
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.970 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.972 0.972 1.000 0.999 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.998 0.961 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.982 0.982 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01467066 y = 0.02257383 z = 0.01488912
moments of inertia (a.u.)
------------------
964.479270709990 84.166497809109 -495.336957941925
84.166497809109 1312.940038109261 54.234429402099
-495.336957941925 54.234429402099 640.478047197817
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386343 1.593275 1.823485 -3.803103
1 0 1 0 0.530748 -2.250147 -2.560523 5.341417
1 0 0 1 0.343220 -1.457932 -1.655523 3.456675
2 2 0 0 -24.087291 -146.954839 -140.934650 263.802199
2 1 1 0 0.417283 19.295315 18.337408 -37.215440
2 1 0 1 2.686860 -121.365845 -115.869999 239.922704
2 0 2 0 -27.066841 -58.953105 -56.615482 88.501747
2 0 1 1 0.512996 10.533245 9.648136 -19.668385
2 0 0 2 -24.792122 -220.244145 -210.169498 405.621521
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703574 -0.018457 -3.667833 -0.000043 0.000005 0.000104
2 C -2.452051 -0.305667 -0.428840 -0.000115 -0.000090 0.000009
3 C -1.292430 1.769316 1.139936 -0.000071 0.000117 -0.000027
4 H -1.772501 3.621219 0.361442 0.000038 -0.000048 -0.000019
5 H -2.087587 1.666202 3.043555 -0.000010 -0.000021 0.000019
6 C 1.546232 1.546444 1.228087 -0.000033 0.000099 -0.000121
7 Cl 2.560067 -1.146306 2.918755 0.000061 -0.000109 0.000092
8 H -1.687226 -2.170098 0.131935 -0.000011 0.000024 -0.000036
9 H -4.507728 -0.483061 -0.319400 0.000133 0.000005 -0.000045
10 H 2.557519 3.157231 2.036129 0.000034 0.000008 0.000053
11 H 2.323532 1.290353 -0.697757 0.000016 0.000011 -0.000029
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 16.18 |
----------------------------------------
| WALL | 0.03 | 20.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -1037.57638337 -3.6D-07 0.00015 0.00004 0.00063 0.00196 1688.4
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76572 -0.00011
2 Stretch 2 3 1.50712 0.00004
3 Stretch 2 8 1.10692 -0.00004
4 Stretch 2 9 1.09340 -0.00013
5 Stretch 3 4 1.09299 -0.00005
6 Stretch 3 5 1.09306 0.00002
7 Stretch 3 6 1.50750 0.00008
8 Stretch 6 7 1.76599 0.00015
9 Stretch 6 10 1.09353 0.00004
10 Stretch 6 11 1.10732 0.00003
11 Bend 1 2 3 112.37380 -0.00002
12 Bend 1 2 8 104.76977 -0.00000
13 Bend 1 2 9 106.37810 -0.00001
14 Bend 2 3 4 110.54783 -0.00000
15 Bend 2 3 5 108.33209 -0.00001
16 Bend 2 3 6 111.45477 0.00002
17 Bend 3 2 8 110.66107 0.00002
18 Bend 3 2 9 116.00585 0.00002
19 Bend 3 6 7 112.42790 0.00001
20 Bend 3 6 10 116.02494 0.00001
21 Bend 3 6 11 110.56344 0.00001
22 Bend 4 3 5 107.61633 0.00001
23 Bend 4 3 6 108.26515 -0.00001
24 Bend 5 3 6 110.55865 -0.00000
25 Bend 7 6 10 106.39080 -0.00002
26 Bend 7 6 11 104.75317 0.00000
27 Bend 8 2 9 105.84561 -0.00001
28 Bend 10 6 11 105.87195 -0.00000
29 Torsion 1 2 3 4 52.71697 -0.00001
30 Torsion 1 2 3 5 170.40661 -0.00001
31 Torsion 1 2 3 6 -67.74321 -0.00001
32 Torsion 2 3 6 7 -67.82835 -0.00000
33 Torsion 2 3 6 10 169.40255 0.00001
34 Torsion 2 3 6 11 48.85632 0.00001
35 Torsion 4 3 2 8 169.45193 -0.00001
36 Torsion 4 3 2 9 -69.97363 0.00001
37 Torsion 4 3 6 7 170.37967 -0.00000
38 Torsion 4 3 6 10 47.61057 0.00001
39 Torsion 4 3 6 11 -72.93566 0.00001
40 Torsion 5 3 2 8 -72.85842 -0.00001
41 Torsion 5 3 2 9 47.71601 0.00001
42 Torsion 5 3 6 7 52.72381 -0.00001
43 Torsion 5 3 6 10 -70.04529 0.00001
44 Torsion 5 3 6 11 169.40848 0.00000
45 Torsion 6 3 2 8 48.99175 -0.00001
46 Torsion 6 3 2 9 169.56619 0.00001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1603.9
Time prior to 1st pass: 1603.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763834775 -1.32D+03 3.23D-06 8.42D-08 1614.7
3.53D-06 8.24D-08
d= 0,ls=0.0,diis 2 -1037.5763835216 -4.40D-08 2.23D-06 3.20D-08 1625.2
5.56D-06 3.52D-08
Total DFT energy = -1037.576383521569
One electron energy = -1967.907243324731
Coulomb energy = 726.856012937258
Exchange-Corr. energy = -74.218633778284
Nuclear repulsion energy = 277.693480644188
Numeric. integr. density = 56.999976226608
Total iterative time = 21.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050194D+01
MO Center= -8.7D-01, 3.5D-02, -5.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.505186 2 C s 39 0.407027 2 C s
116 -0.253314 6 C s 117 -0.204104 6 C s
47 0.054072 2 C s 125 -0.029459 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050193D+01
MO Center= 3.9D-01, 6.2D-01, 4.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.505187 6 C s 117 0.407016 6 C s
38 0.253317 2 C s 39 0.204081 2 C s
125 0.050918 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044532D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.064955 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780958D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503601 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780812D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609569 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515664D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.013431 1 Cl px 8 -0.682136 1 Cl py
10 0.272072 1 Cl px 11 -0.183128 1 Cl py
9 -0.154940 1 Cl pz 13 0.043891 1 Cl px
12 -0.041604 1 Cl pz 14 -0.029498 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.515513D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.868172 7 Cl py 153 0.862813 7 Cl pz
155 0.233079 7 Cl py 156 0.231630 7 Cl pz
151 -0.134882 7 Cl px 158 0.037690 7 Cl py
159 0.037259 7 Cl pz 154 -0.036213 7 Cl px
Vector 10 Occ=1.000000D+00 E=-7.515224D+00
MO Center= -9.0D-01, -9.4D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195501 1 Cl pz 12 0.320977 1 Cl pz
8 -0.293585 1 Cl py 11 -0.078819 1 Cl py
15 0.052278 1 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.515080D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.863944 7 Cl pz 152 0.803888 7 Cl py
151 -0.350691 7 Cl px 156 -0.231953 7 Cl pz
155 0.215838 7 Cl py 154 -0.094157 7 Cl px
159 -0.037666 7 Cl pz 158 0.035250 7 Cl py
Vector 12 Occ=1.000000D+00 E=-7.505629D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982513 1 Cl py 7 0.699517 1 Cl px
11 0.263715 1 Cl py 9 0.249833 1 Cl pz
10 0.187757 1 Cl px 12 0.067057 1 Cl pz
14 0.042058 1 Cl py 13 0.029948 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.505481D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.172924 7 Cl px 152 0.340514 7 Cl py
154 0.314823 7 Cl px 153 -0.159272 7 Cl pz
155 0.091397 7 Cl py 157 0.050212 7 Cl px
156 -0.042750 7 Cl pz
Vector 14 Occ=1.000000D+00 E=-1.138630D+00
MO Center= -2.0D-02, 2.1D-02, 6.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.397439 1 Cl s 149 0.394923 7 Cl s
4 -0.215805 1 Cl s 148 -0.214433 7 Cl s
43 0.192933 2 C s 121 0.192158 6 C s
72 0.143248 3 C s 6 0.118253 1 Cl s
150 0.117449 7 Cl s 3 -0.116244 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115868D+00
MO Center= 1.1D-01, -1.4D-01, -8.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.466488 1 Cl s 149 -0.468669 7 Cl s
4 -0.253727 1 Cl s 148 0.254918 7 Cl s
121 -0.160484 6 C s 43 0.159465 2 C s
6 0.149043 1 Cl s 150 -0.149717 7 Cl s
3 -0.136704 1 Cl s 147 0.137343 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005301D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329847 1 Cl s 149 0.329620 7 Cl s
72 -0.327518 3 C s 4 -0.177537 1 Cl s
148 -0.177419 7 Cl s 43 -0.169434 2 C s
121 -0.169328 6 C s 6 0.119632 1 Cl s
150 0.119539 7 Cl s 68 0.118630 3 C s
Vector 17 Occ=1.000000D+00 E=-9.114976D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315784 2 C s 121 -0.315675 6 C s
5 -0.248110 1 Cl s 149 0.248237 7 Cl s
4 0.133613 1 Cl s 148 -0.133675 7 Cl s
6 -0.107976 1 Cl s 150 0.107965 7 Cl s
39 -0.104516 2 C s 117 0.104469 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268190D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267745 3 C s 43 -0.207388 2 C s
121 -0.207607 6 C s 5 0.160253 1 Cl s
149 0.160361 7 Cl s 76 0.136455 3 C s
122 -0.098587 6 C px 18 -0.094375 1 Cl pz
68 -0.094489 3 C s 45 0.093719 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252183D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183549 2 C px 80 -0.180747 3 C s
193 -0.146600 9 H s 203 -0.146499 10 H s
16 0.130755 1 Cl px 40 0.126271 2 C px
124 -0.116394 6 C pz 123 -0.114354 6 C py
48 0.104585 2 C px 74 -0.096592 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143368D-01
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159352 3 C pz 124 0.142891 6 C pz
18 -0.139595 1 Cl pz 45 -0.139362 2 C py
51 0.139720 2 C s 129 -0.138861 6 C s
160 -0.123941 7 Cl px 161 0.120771 7 Cl py
183 0.119684 8 H s 213 -0.119190 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761814D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206880 1 Cl pz 162 0.197550 7 Cl pz
123 0.158583 6 C py 9 -0.130721 1 Cl pz
73 0.126299 3 C px 46 -0.125165 2 C pz
153 -0.122639 7 Cl pz 161 -0.123115 7 Cl py
6 -0.115844 1 Cl s 127 0.115458 6 C py
Vector 22 Occ=1.000000D+00 E=-6.576523D-01
MO Center= 4.1D-02, -5.4D-02, -3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250032 1 Cl pz 161 0.248012 7 Cl py
9 -0.156654 1 Cl pz 152 -0.154169 7 Cl py
124 0.140334 6 C pz 160 -0.136151 7 Cl px
46 -0.128939 2 C pz 45 0.125383 2 C py
15 0.114495 1 Cl pz 158 0.112550 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344614D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214678 1 Cl px 44 0.170070 2 C px
122 0.169680 6 C px 73 -0.152875 3 C px
161 0.147508 7 Cl py 48 0.131669 2 C px
7 -0.130538 1 Cl px 160 0.128686 7 Cl px
40 0.112759 2 C px 193 -0.112304 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166405D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250825 7 Cl pz 17 0.204155 1 Cl py
18 -0.167032 1 Cl pz 153 -0.152976 7 Cl pz
74 -0.144485 3 C py 8 -0.123538 1 Cl py
97 -0.120210 4 H s 107 -0.120492 5 H s
159 0.112999 7 Cl pz 165 0.110996 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848130D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199061 7 Cl py 18 0.190638 1 Cl pz
75 0.186659 3 C pz 97 -0.175617 4 H s
107 0.175364 5 H s 51 -0.154137 2 C s
129 0.153755 6 C s 74 -0.145755 3 C py
79 0.140869 3 C pz 71 0.129189 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.587969D-01
MO Center= 9.8D-02, -1.4D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.328518 7 Cl pz 16 0.275637 1 Cl px
17 -0.250391 1 Cl py 153 -0.195610 7 Cl pz
165 0.187227 7 Cl pz 161 0.174174 7 Cl py
7 -0.162977 1 Cl px 19 0.161129 1 Cl px
8 0.148308 1 Cl py 159 0.146906 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.465943D-01
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.508743 3 C s 16 -0.351903 1 Cl px
160 0.337328 7 Cl px 7 0.209781 1 Cl px
19 -0.210129 1 Cl px 151 -0.201245 7 Cl px
163 0.200092 7 Cl px 161 0.187832 7 Cl py
17 -0.170402 1 Cl py 13 -0.157645 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.402886D-01
MO Center= 2.2D-02, -3.1D-02, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316844 1 Cl py 162 0.271498 7 Cl pz
8 -0.186576 1 Cl py 20 0.185087 1 Cl py
160 -0.178814 7 Cl px 153 -0.159248 7 Cl pz
165 0.156716 7 Cl pz 16 -0.150649 1 Cl px
14 0.139966 1 Cl py 161 0.131688 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321861D-01
MO Center= 7.9D-02, -9.9D-02, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.364355 7 Cl px 17 0.310521 1 Cl py
163 0.219711 7 Cl px 151 -0.216850 7 Cl px
16 0.212684 1 Cl px 20 0.186496 1 Cl py
8 -0.184238 1 Cl py 157 0.163110 7 Cl px
14 0.138391 1 Cl py 19 0.131286 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769346D-01
MO Center= -8.7D-03, 2.6D-03, -5.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.595094 2 C s 129 1.588188 6 C s
22 -1.122357 1 Cl s 166 -1.116211 7 Cl s
80 -1.003001 3 C s 47 0.743662 2 C s
125 0.740247 6 C s 54 -0.492199 2 C pz
131 -0.434641 6 C py 21 -0.410362 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.700904D-01
MO Center= 2.3D-03, 8.5D-03, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.057451 6 C s 51 -1.043565 2 C s
166 -1.014796 7 Cl s 22 1.005252 1 Cl s
54 0.494629 2 C pz 25 0.382291 1 Cl pz
21 0.371254 1 Cl pz 125 0.362336 6 C s
131 -0.364012 6 C py 47 -0.356644 2 C s
Vector 32 Occ=0.000000D+00 E=-1.452830D-01
MO Center= -8.2D-02, 1.1D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.314234 3 C s 76 0.871673 3 C s
185 -0.760964 8 H s 215 -0.762291 11 H s
53 -0.534740 2 C py 195 -0.492584 9 H s
205 -0.493433 10 H s 22 0.436954 1 Cl s
130 0.436254 6 C px 166 0.437371 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193350D-01
MO Center= -4.2D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.155154 3 C s 215 1.168706 11 H s
129 -1.121948 6 C s 185 1.122520 8 H s
51 -1.075202 2 C s 109 -0.742674 5 H s
99 -0.685850 4 H s 195 -0.656932 9 H s
76 0.610226 3 C s 205 -0.610253 10 H s
Vector 34 Occ=0.000000D+00 E=-1.189203D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.028035 4 H s 109 -0.987005 5 H s
51 0.840616 2 C s 185 -0.805619 8 H s
129 -0.766764 6 C s 205 0.763580 10 H s
215 0.737124 11 H s 195 -0.726651 9 H s
83 0.691730 3 C pz 98 0.419143 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062356D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.473805 6 C py 195 1.454729 9 H s
205 -1.453052 10 H s 99 1.314561 4 H s
109 -1.320193 5 H s 82 -1.154020 3 C py
54 -1.072305 2 C pz 81 -1.029242 3 C px
52 1.014683 2 C px 22 -0.791882 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.772980D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.160485 3 C s 195 1.917783 9 H s
205 1.923258 10 H s 51 -1.740760 2 C s
129 -1.748375 6 C s 99 -1.435746 4 H s
109 -1.432018 5 H s 185 -0.790453 8 H s
215 -0.794089 11 H s 131 -0.773560 6 C py
Vector 37 Occ=0.000000D+00 E=-8.517857D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.679634 3 C s 51 -10.587617 2 C s
129 -10.593010 6 C s 82 -3.021181 3 C py
130 2.928942 6 C px 52 -2.270620 2 C px
76 2.228205 3 C s 81 2.203722 3 C px
53 -2.144547 2 C py 83 -1.938652 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.719463D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.309827 8 H s 215 -2.314385 11 H s
99 1.279300 4 H s 109 -1.282410 5 H s
195 -1.207500 9 H s 205 1.209159 10 H s
132 -1.038288 6 C pz 54 -0.976854 2 C pz
22 -0.816715 1 Cl s 166 0.800461 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.221425D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.288151 2 C s 129 -5.254569 6 C s
130 2.780483 6 C px 53 2.263961 2 C py
52 1.941850 2 C px 83 1.871793 3 C pz
99 1.529762 4 H s 109 -1.529274 5 H s
22 -1.400236 1 Cl s 166 1.396413 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285588D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.573541 3 C s 22 2.476377 1 Cl s
166 2.484040 7 Cl s 51 -1.938517 2 C s
129 -1.943700 6 C s 54 1.534512 2 C pz
82 1.368058 3 C py 131 1.335425 6 C py
25 1.134646 1 Cl pz 81 -1.007353 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201070D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.082271 2 C s 129 -5.072750 6 C s
22 -2.619526 1 Cl s 166 2.586224 7 Cl s
99 -2.393157 4 H s 109 2.393303 5 H s
185 -2.004838 8 H s 215 2.003837 11 H s
131 1.983162 6 C py 52 1.853912 2 C px
Vector 42 Occ=0.000000D+00 E=-3.425494D-02
MO Center= 5.7D-01, -7.8D-01, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.071216 3 C s 166 -1.670290 7 Cl s
22 -1.645305 1 Cl s 51 -1.567285 2 C s
129 -1.465748 6 C s 25 -1.389707 1 Cl pz
167 1.305968 7 Cl px 195 0.938141 9 H s
205 0.934213 10 H s 131 -0.801822 6 C py
Vector 43 Occ=0.000000D+00 E=-2.874998D-02
MO Center= -1.8D-01, 2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.669617 3 C s 51 -8.818210 2 C s
129 -8.618283 6 C s 130 3.519907 6 C px
82 -2.567561 3 C py 54 -2.323684 2 C pz
52 -2.168230 2 C px 53 -1.974406 2 C py
81 1.818950 3 C px 76 1.740414 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772248D-02
MO Center= 3.5D-01, -4.6D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.618944 6 C s 51 10.441498 2 C s
81 4.801909 3 C px 130 3.441343 6 C px
53 3.393941 2 C py 83 2.432139 3 C pz
82 1.887913 3 C py 54 1.602732 2 C pz
25 -1.311332 1 Cl pz 132 -1.241731 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.598965D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.463087 3 C s 51 -1.700765 2 C s
129 -1.703613 6 C s 76 -1.664880 3 C s
166 1.502899 7 Cl s 22 1.481494 1 Cl s
82 -1.318662 3 C py 131 1.198946 6 C py
195 -1.173744 9 H s 205 -1.179011 10 H s
Vector 46 Occ=0.000000D+00 E=-1.232502D-02
MO Center= -1.4D-02, 2.7D-02, 7.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.440465 6 C py 52 1.384034 2 C px
81 -1.379246 3 C px 169 -1.322932 7 Cl pz
82 -1.218938 3 C py 23 -1.148473 1 Cl px
24 0.907514 1 Cl py 51 -0.844235 2 C s
132 0.789569 6 C pz 53 -0.684256 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107095D-02
MO Center= -1.2D-01, 1.0D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.157766 2 C s 80 -3.550814 3 C s
53 2.943217 2 C py 132 -2.551253 6 C pz
129 -2.509902 6 C s 22 -2.012666 1 Cl s
166 1.926889 7 Cl s 83 1.802907 3 C pz
109 1.505426 5 H s 54 -1.357271 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.081081D-02
MO Center= -3.9D-02, 1.2D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.048988 3 C s 129 -10.130852 6 C s
51 -8.487150 2 C s 82 -1.982201 3 C py
81 1.803725 3 C px 99 -1.672912 4 H s
205 1.649635 10 H s 195 1.459557 9 H s
130 1.358247 6 C px 184 1.247227 8 H s
Vector 49 Occ=0.000000D+00 E= 6.505276D-03
MO Center= -2.6D-01, 3.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.340957 6 C s 51 14.193900 2 C s
83 4.021947 3 C pz 81 3.749560 3 C px
22 -3.547690 1 Cl s 166 3.554195 7 Cl s
215 2.901920 11 H s 185 -2.847443 8 H s
99 2.555879 4 H s 109 -2.561367 5 H s
Vector 50 Occ=0.000000D+00 E= 7.624655D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.551256 2 C s 129 10.396382 6 C s
80 -8.337770 3 C s 82 3.216685 3 C py
132 -2.763343 6 C pz 185 -2.454401 8 H s
215 -2.437166 11 H s 81 -2.330101 3 C px
83 2.108459 3 C pz 52 2.041499 2 C px
Vector 51 Occ=0.000000D+00 E= 1.164083D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.387840 2 C s 129 -18.353601 6 C s
52 8.454313 2 C px 195 7.437462 9 H s
205 -7.415396 10 H s 22 -7.195034 1 Cl s
166 7.190009 7 Cl s 131 6.944315 6 C py
130 4.585614 6 C px 185 -4.498003 8 H s
Vector 52 Occ=0.000000D+00 E= 1.346970D-02
MO Center= -6.4D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.541969 3 C s 185 3.679221 8 H s
215 3.694799 11 H s 99 -3.500803 4 H s
109 -3.489024 5 H s 129 -2.761933 6 C s
51 -2.634892 2 C s 205 -2.645187 10 H s
195 -2.592485 9 H s 52 -2.520517 2 C px
Vector 53 Occ=0.000000D+00 E= 2.531096D-02
MO Center= 3.9D-01, -6.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.784476 6 C s 51 6.621693 2 C s
185 -4.614974 8 H s 215 -4.170908 11 H s
76 2.933432 3 C s 130 2.119464 6 C px
168 -2.098286 7 Cl py 47 -1.821353 2 C s
125 -1.805588 6 C s 23 1.792627 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.604123D-02
MO Center= -1.0D+00, 1.4D+00, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.286426 2 C s 129 -10.374101 6 C s
81 6.698725 3 C px 99 -5.287846 4 H s
109 5.312094 5 H s 82 4.941111 3 C py
195 -4.223426 9 H s 205 4.083262 10 H s
215 -3.991154 11 H s 53 3.501162 2 C py
Vector 55 Occ=0.000000D+00 E= 3.682296D-02
MO Center= -8.3D-02, 1.2D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.080332 3 C pz 185 7.159573 8 H s
215 -7.160180 11 H s 99 6.764785 4 H s
109 -6.752151 5 H s 53 5.358105 2 C py
132 -4.811449 6 C pz 81 4.042814 3 C px
82 -3.508440 3 C py 130 2.845161 6 C px
Vector 56 Occ=0.000000D+00 E= 3.751285D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.932467 2 C px 129 -4.765451 6 C s
51 4.733353 2 C s 83 -3.701831 3 C pz
132 3.089846 6 C pz 195 3.050649 9 H s
205 -3.032347 10 H s 131 2.938809 6 C py
130 2.719720 6 C px 82 2.566818 3 C py
Vector 57 Occ=0.000000D+00 E= 4.501085D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.603754 3 C s 51 -14.543742 2 C s
129 -14.472555 6 C s 205 6.065324 10 H s
195 6.029414 9 H s 109 -4.660090 5 H s
99 -4.627689 4 H s 53 -4.393942 2 C py
215 -3.432387 11 H s 185 -3.367518 8 H s
Vector 58 Occ=0.000000D+00 E= 4.951708D-02
MO Center= 6.4D-02, -9.2D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.435269 1 Cl s 166 -10.396415 7 Cl s
54 8.331658 2 C pz 82 5.891749 3 C py
81 5.204075 3 C px 131 -5.220322 6 C py
132 4.851870 6 C pz 130 4.322040 6 C px
185 -3.763259 8 H s 215 3.741295 11 H s
Vector 59 Occ=0.000000D+00 E= 7.734413D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.398592 3 C s 129 -21.785130 6 C s
51 -21.449781 2 C s 130 9.630877 6 C px
82 -8.787028 3 C py 54 -7.976560 2 C pz
22 -7.052639 1 Cl s 166 -7.021312 7 Cl s
81 6.505332 3 C px 83 -5.674619 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.204980D-02
MO Center= -8.7D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.497911 6 C s 51 18.029820 2 C s
80 -17.581922 3 C s 166 -14.089772 7 Cl s
22 -14.013490 1 Cl s 131 -5.563585 6 C py
52 4.868418 2 C px 25 -4.355898 1 Cl pz
54 -2.915619 2 C pz 169 2.874939 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.008551D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.570966 2 C s 129 -33.359975 6 C s
81 13.102425 3 C px 130 10.652770 6 C px
53 8.386146 2 C py 52 6.762012 2 C px
82 6.653543 3 C py 22 -6.382463 1 Cl s
166 6.367486 7 Cl s 83 4.650446 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.963816D-02
MO Center= 3.6D-02, -4.2D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.227641 6 C s 51 9.719315 2 C s
52 8.902111 2 C px 131 7.038948 6 C py
215 5.170287 11 H s 185 -5.077789 8 H s
195 5.022119 9 H s 205 -4.992633 10 H s
132 4.475373 6 C pz 83 4.163642 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.069755D-01
MO Center= -5.6D-02, 8.1D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.736963 2 C s 129 32.609613 6 C s
80 -27.908546 3 C s 22 -11.818850 1 Cl s
166 -11.856352 7 Cl s 76 -7.334652 3 C s
185 -4.227659 8 H s 215 -4.183384 11 H s
184 -3.693819 8 H s 214 -3.666583 11 H s
Vector 64 Occ=0.000000D+00 E= 1.471338D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.411823 2 C s 129 -56.129743 6 C s
22 -20.206701 1 Cl s 166 20.289322 7 Cl s
81 9.985700 3 C px 52 8.284425 2 C px
131 8.302421 6 C py 130 6.468718 6 C px
53 5.838540 2 C py 25 -4.979181 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608798D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.707802 3 C s 129 -10.155740 6 C s
22 -9.700992 1 Cl s 51 -9.500821 2 C s
166 -9.472193 7 Cl s 82 -5.428823 3 C py
54 -4.981301 2 C pz 98 -4.967443 4 H s
108 -4.938855 5 H s 76 4.728147 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912778D-01
MO Center= -6.3D-02, 8.4D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.020291 3 C s 80 -9.970875 3 C s
51 6.714232 2 C s 129 6.661377 6 C s
72 -3.071283 3 C s 82 2.976518 3 C py
81 -2.162499 3 C px 83 1.923866 3 C pz
93 -1.640814 3 C dyy 95 -1.641308 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.977686D-01
MO Center= -5.1D-03, 1.2D-02, 3.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.147416 3 C s 166 -4.402934 7 Cl s
22 -4.326213 1 Cl s 82 -2.277110 3 C py
54 -2.224508 2 C pz 81 1.634185 3 C px
76 -1.602853 3 C s 83 -1.492146 3 C pz
130 1.431574 6 C px 132 1.287456 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.222042D-01
MO Center= -2.4D-03, 1.5D-02, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.131372 2 C s 125 -5.129881 6 C s
52 -4.520496 2 C px 131 -3.536532 6 C py
205 2.634365 10 H s 195 -2.620152 9 H s
129 2.516994 6 C s 51 -2.225014 2 C s
132 -2.211902 6 C pz 150 2.167351 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257483D-01
MO Center= 1.2D-01, -1.6D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.292489 2 C s 129 -6.127585 6 C s
52 4.257834 2 C px 130 3.661050 6 C px
195 2.379817 9 H s 205 -2.340187 10 H s
131 2.321066 6 C py 150 2.058742 7 Cl s
6 -2.038152 1 Cl s 81 1.999234 3 C px
Vector 70 Occ=0.000000D+00 E= 2.287090D-01
MO Center= -2.7D-02, 4.3D-02, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.022217 3 C s 22 -7.785399 1 Cl s
166 -7.749265 7 Cl s 51 6.614482 2 C s
129 6.598332 6 C s 131 -5.096630 6 C py
52 4.782235 2 C px 76 3.987337 3 C s
214 -3.539117 11 H s 184 -3.505040 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337707D-01
MO Center= -2.2D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.101706 3 C pz 82 4.768956 3 C py
131 -4.252847 6 C py 51 4.160963 2 C s
52 -3.882684 2 C px 109 3.703798 5 H s
99 -3.644203 4 H s 195 -3.510272 9 H s
205 2.802304 10 H s 125 2.482333 6 C s
Vector 72 Occ=0.000000D+00 E= 2.340876D-01
MO Center= -1.0D-01, 2.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.679127 6 C s 51 17.214717 2 C s
22 -7.363686 1 Cl s 166 -7.210069 7 Cl s
47 4.851305 2 C s 80 -4.642335 3 C s
125 4.469736 6 C s 204 -3.995875 10 H s
194 -3.763224 9 H s 205 -3.281398 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534227D-01
MO Center= -8.9D-02, 1.3D-01, 8.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.312949 6 C pz 83 -5.132793 3 C pz
129 -4.884752 6 C s 52 4.840837 2 C px
51 4.797167 2 C s 185 -4.789401 8 H s
215 4.812326 11 H s 53 -3.663376 2 C py
125 -3.509984 6 C s 47 3.482575 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627693D-01
MO Center= 1.2D-02, -1.2D-02, 9.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.723865 3 C s 51 -15.050277 2 C s
129 -15.067112 6 C s 76 -6.532736 3 C s
47 5.146085 2 C s 125 5.149564 6 C s
130 3.702470 6 C px 82 -2.698349 3 C py
53 -2.481355 2 C py 52 -2.235189 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729668D-01
MO Center= 2.7D-03, -1.4D-03, -1.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.114292 6 C s 51 13.047213 2 C s
83 -6.107151 3 C pz 82 5.300877 3 C py
99 -5.289624 4 H s 109 5.282030 5 H s
52 5.056484 2 C px 22 -3.960555 1 Cl s
166 3.943320 7 Cl s 185 -3.934081 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825722D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.607204 3 C s 129 -5.504096 6 C s
51 -5.366506 2 C s 76 -3.381264 3 C s
82 -2.321524 3 C py 6 -1.720789 1 Cl s
81 1.715580 3 C px 150 -1.707872 7 Cl s
83 -1.531272 3 C pz 72 1.362846 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939197D-01
MO Center= -5.3D-02, 7.3D-02, 4.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.135776 2 C s 129 -20.200724 6 C s
52 4.936699 2 C px 81 4.861013 3 C px
22 -4.247506 1 Cl s 166 4.264675 7 Cl s
130 4.040636 6 C px 82 3.149324 3 C py
131 2.662055 6 C py 184 -2.617447 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080178D-01
MO Center= -6.7D-04, 2.2D-03, 6.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.954867 3 C s 51 -8.589953 2 C s
129 -8.497689 6 C s 47 -5.489907 2 C s
125 -5.493303 6 C s 130 2.121604 6 C px
82 -2.043920 3 C py 76 -1.930963 3 C s
54 -1.879581 2 C pz 195 1.851051 9 H s
Vector 79 Occ=0.000000D+00 E= 3.154972D-01
MO Center= -1.0D-01, 1.4D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.475853 2 C s 129 -2.482647 6 C s
52 2.373728 2 C px 205 -1.843225 10 H s
195 1.818012 9 H s 185 -1.752418 8 H s
215 1.751248 11 H s 131 1.504846 6 C py
130 1.396848 6 C px 132 1.343613 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273416D-01
MO Center= 2.0D-01, -3.3D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.222703 2 C s 129 -5.257837 6 C s
82 2.901518 3 C py 22 -2.657305 1 Cl s
131 -2.540546 6 C py 81 2.419962 3 C px
205 2.263530 10 H s 99 -2.250387 4 H s
109 2.241470 5 H s 83 -2.035487 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.274029D-01
MO Center= 5.4D-02, -1.1D-02, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 8.760029 7 Cl s 22 8.403200 1 Cl s
80 -5.691303 3 C s 129 -4.985209 6 C s
52 -4.230759 2 C px 131 4.134697 6 C py
51 -3.882643 2 C s 47 -3.226322 2 C s
125 -3.161809 6 C s 195 -2.906620 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403563D-01
MO Center= -2.0D-01, 3.0D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.359484 3 C s 129 -13.354280 6 C s
51 -13.218443 2 C s 166 5.065142 7 Cl s
22 4.666529 1 Cl s 130 2.625990 6 C px
53 -2.037140 2 C py 52 -1.914096 2 C px
109 -1.743972 5 H s 167 -1.693971 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421140D-01
MO Center= -1.8D-01, 2.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.532839 6 C s 47 -6.441773 2 C s
22 5.869790 1 Cl s 166 -5.523280 7 Cl s
82 3.973390 3 C py 81 3.537773 3 C px
131 -3.403908 6 C py 54 2.860460 2 C pz
99 -2.779186 4 H s 109 2.662846 5 H s
Vector 84 Occ=0.000000D+00 E= 3.863360D-01
MO Center= -4.2D-01, 5.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.131300 3 C s 129 -7.433453 6 C s
51 -7.326678 2 C s 76 4.292156 3 C s
22 -3.920564 1 Cl s 166 -3.914724 7 Cl s
205 2.850634 10 H s 195 2.804355 9 H s
82 -2.625540 3 C py 54 -2.540999 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.901895D-01
MO Center= -5.4D-01, 7.8D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.195594 6 C s 47 7.116423 2 C s
51 4.218320 2 C s 129 -4.033486 6 C s
204 3.993653 10 H s 194 -3.957386 9 H s
6 -2.671325 1 Cl s 150 2.639397 7 Cl s
132 -2.431211 6 C pz 52 -2.325898 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950933D-01
MO Center= 1.2D-02, -1.3D-02, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.593961 3 C s 129 -9.267202 6 C s
51 -9.203574 2 C s 47 -6.708395 2 C s
125 -6.726128 6 C s 76 4.538732 3 C s
130 3.335953 6 C px 166 3.106302 7 Cl s
22 3.088421 1 Cl s 53 -2.954622 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005394D-01
MO Center= -7.5D-02, 8.8D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.286046 1 Cl s 166 -5.260749 7 Cl s
47 -4.401955 2 C s 125 4.379259 6 C s
131 -3.945106 6 C py 6 -3.059942 1 Cl s
150 3.034082 7 Cl s 52 -2.849062 2 C px
54 2.774273 2 C pz 194 -2.259808 9 H s
Vector 88 Occ=0.000000D+00 E= 4.077047D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.489655 3 C s 47 -3.299063 2 C s
125 -3.282746 6 C s 76 -2.966472 3 C s
78 -2.649187 3 C py 99 -2.631318 4 H s
109 -2.621992 5 H s 77 1.934442 3 C px
214 1.715342 11 H s 79 -1.703960 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.272746D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.490013 6 C s 51 6.428774 2 C s
52 5.061570 2 C px 131 5.050333 6 C py
82 -4.216817 3 C py 98 3.945305 4 H s
108 -3.960425 5 H s 83 3.182981 3 C pz
79 3.000895 3 C pz 81 -2.954494 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291794D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.214671 1 Cl s 166 8.244849 7 Cl s
47 6.111627 2 C s 125 6.084915 6 C s
80 -5.065076 3 C s 6 -3.828109 1 Cl s
150 -3.787162 7 Cl s 54 2.834068 2 C pz
82 2.723148 3 C py 131 2.451243 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323931D-01
MO Center= 1.0D-01, -1.3D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.152567 3 C s 51 15.381094 2 C s
129 15.388216 6 C s 47 6.781410 2 C s
125 6.743706 6 C s 6 -5.459402 1 Cl s
150 -5.480559 7 Cl s 76 -5.424880 3 C s
184 -3.415591 8 H s 214 -3.410586 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668130D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.570692 6 C s 47 6.532526 2 C s
6 5.283365 1 Cl s 150 -5.282296 7 Cl s
77 5.092111 3 C px 51 -4.670721 2 C s
130 -4.680135 6 C px 129 4.561564 6 C s
83 -4.343611 3 C pz 22 -4.247811 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.780330D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.752509 3 C s 76 19.665110 3 C s
51 -16.172057 2 C s 129 -15.071817 6 C s
47 -8.257788 2 C s 125 -7.872016 6 C s
108 -6.761708 5 H s 98 -6.672226 4 H s
72 -4.158604 3 C s 82 -4.042200 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832367D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.828933 6 C s 51 35.346462 2 C s
22 -10.200521 1 Cl s 166 10.046141 7 Cl s
125 -9.806061 6 C s 47 9.547971 2 C s
52 8.079972 2 C px 184 -6.612337 8 H s
214 6.584910 11 H s 82 5.634179 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123548D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.977393 6 C s 51 -11.746815 2 C s
166 11.498872 7 Cl s 22 11.420508 1 Cl s
80 -8.858362 3 C s 54 3.823857 2 C pz
131 3.696272 6 C py 214 3.526590 11 H s
184 3.504883 8 H s 6 -2.966895 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.241113D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.586406 2 C s 129 -20.371968 6 C s
47 -10.390157 2 C s 125 10.409484 6 C s
22 -5.751833 1 Cl s 166 5.715560 7 Cl s
81 5.140450 3 C px 77 -4.201860 3 C px
130 3.822911 6 C px 53 3.301712 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469285D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.923031 3 C s 126 2.719942 6 C px
125 -2.665087 6 C s 47 -2.641093 2 C s
150 -2.238317 7 Cl s 6 -2.208701 1 Cl s
50 -1.952642 2 C pz 72 -1.944294 3 C s
49 -1.791363 2 C py 98 -1.739971 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552154D-01
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.591325 6 C s 51 17.205850 2 C s
22 -7.861693 1 Cl s 166 7.842412 7 Cl s
81 3.148753 3 C px 79 -2.567556 3 C pz
83 2.408853 3 C pz 6 2.371850 1 Cl s
150 -2.366789 7 Cl s 53 2.288370 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670787D-01
MO Center= -1.2D-01, 2.0D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.443618 3 C s 51 -18.449157 2 C s
129 -18.193241 6 C s 76 -10.620244 3 C s
82 -3.583966 3 C py 130 3.506549 6 C px
125 3.181623 6 C s 47 3.094985 2 C s
81 2.591721 3 C px 72 2.401744 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915353D-01
MO Center= -5.5D-02, 6.7D-02, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.882084 2 C s 129 -4.682797 6 C s
47 -3.412003 2 C s 125 3.375719 6 C s
79 -2.232724 3 C pz 52 1.880738 2 C px
131 1.540904 6 C py 22 -1.430073 1 Cl s
166 1.413555 7 Cl s 127 -1.301882 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231661D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.259135 2 C s 129 -5.194297 6 C s
47 -2.466183 2 C s 125 2.380150 6 C s
48 -2.048606 2 C px 150 1.496937 7 Cl s
6 -1.459378 1 Cl s 43 1.429198 2 C s
121 -1.410303 6 C s 127 -1.403492 6 C py
Vector 102 Occ=0.000000D+00 E= 6.389848D-01
MO Center= -3.2D-01, 4.5D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.514897 3 C s 47 -9.500362 2 C s
125 -9.530427 6 C s 51 8.051292 2 C s
129 8.073936 6 C s 80 -7.399227 3 C s
6 3.870061 1 Cl s 150 3.867303 7 Cl s
72 -3.619088 3 C s 22 -3.366198 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803764D-01
MO Center= 4.7D-02, -6.8D-02, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.546049 2 C s 129 -11.527972 6 C s
47 -10.388971 2 C s 125 10.384370 6 C s
6 6.644643 1 Cl s 150 -6.600252 7 Cl s
22 -4.257592 1 Cl s 166 4.249761 7 Cl s
43 2.652241 2 C s 121 -2.649522 6 C s
Vector 104 Occ=0.000000D+00 E= 6.988285D-01
MO Center= 3.7D-02, -4.4D-02, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.223731 3 C s 150 -6.754993 7 Cl s
6 -6.713935 1 Cl s 72 -4.801424 3 C s
129 -4.487744 6 C s 51 -4.430604 2 C s
47 -4.002116 2 C s 125 -3.940516 6 C s
166 3.680452 7 Cl s 22 3.656602 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852676D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.695953 6 C s 47 5.658142 2 C s
6 -4.703893 1 Cl s 150 4.698343 7 Cl s
83 -3.097364 3 C pz 126 2.229674 6 C px
82 2.185167 3 C py 48 2.148133 2 C px
49 2.110611 2 C py 127 2.000896 6 C py
Vector 106 Occ=0.000000D+00 E= 8.082991D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.366816 3 C s 47 -6.135694 2 C s
125 -6.027929 6 C s 78 -2.520414 3 C py
126 2.183852 6 C px 77 1.842943 3 C px
79 -1.629153 3 C pz 52 1.613289 2 C px
6 1.553008 1 Cl s 49 -1.458065 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367344D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.040625 6 C s 51 6.001413 2 C s
125 -5.726980 6 C s 47 5.669766 2 C s
6 -3.437706 1 Cl s 150 3.424459 7 Cl s
52 2.740933 2 C px 184 -1.896780 8 H s
214 1.900818 11 H s 131 1.748819 6 C py
Vector 108 Occ=0.000000D+00 E= 8.439070D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.247828 3 C s 125 -5.445307 6 C s
47 -5.372710 2 C s 150 2.726606 7 Cl s
6 2.671795 1 Cl s 51 2.431742 2 C s
72 -2.371921 3 C s 129 2.316612 6 C s
78 -2.295146 3 C py 48 -2.218129 2 C px
Vector 109 Occ=0.000000D+00 E= 8.683240D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.790920 2 C px 127 3.610188 6 C py
125 -3.190738 6 C s 47 3.164850 2 C s
51 2.929454 2 C s 129 -2.942298 6 C s
77 -2.293940 3 C px 193 2.254485 9 H s
203 -2.259765 10 H s 78 -2.177000 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891666D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.616109 3 C s 47 -3.586079 2 C s
125 -3.602229 6 C s 76 3.347584 3 C s
51 -2.792138 2 C s 129 -2.737631 6 C s
128 1.952976 6 C pz 49 1.931037 2 C py
72 -1.623630 3 C s 22 -1.375445 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.494259D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.799688 6 C s 6 3.768769 1 Cl s
47 -3.777686 2 C s 150 3.775929 7 Cl s
128 -2.424973 6 C pz 50 2.051475 2 C pz
121 1.394864 6 C s 43 1.387188 2 C s
78 1.384194 3 C py 61 1.346526 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.660033D-01
MO Center= -2.6D-01, 3.5D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.731687 6 C py 47 3.596017 2 C s
125 -3.560255 6 C s 48 3.071095 2 C px
51 2.933370 2 C s 129 -2.943615 6 C s
6 -2.789800 1 Cl s 150 2.770472 7 Cl s
50 -2.133611 2 C pz 77 -2.140908 3 C px
Vector 113 Occ=0.000000D+00 E= 9.870287D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.122434 6 C s 51 3.101312 2 C s
77 2.493900 3 C px 128 2.361350 6 C pz
22 -2.108036 1 Cl s 78 2.111891 3 C py
166 2.105252 7 Cl s 50 1.858976 2 C pz
183 -1.655717 8 H s 213 1.653535 11 H s
Vector 114 Occ=0.000000D+00 E= 9.978657D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.745500 6 C s 51 7.696575 2 C s
79 -5.932200 3 C pz 128 3.993789 6 C pz
78 3.482347 3 C py 49 -2.651585 2 C py
81 2.636929 3 C px 50 2.544177 2 C pz
98 -2.523108 4 H s 108 2.502531 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004098D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.115173 3 C s 125 4.816524 6 C s
47 4.759456 2 C s 6 -3.560263 1 Cl s
150 -3.575316 7 Cl s 76 -2.194817 3 C s
121 -1.875974 6 C s 43 -1.846112 2 C s
61 -1.829087 2 C dxx 127 -1.646701 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014574D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.112355 2 C s 129 6.113856 6 C s
76 -5.807334 3 C s 80 -5.789449 3 C s
47 4.999410 2 C s 125 4.972066 6 C s
78 2.414876 3 C py 22 -2.128316 1 Cl s
48 2.128888 2 C px 166 -2.128728 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076452D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.215034 6 C s 47 6.150813 2 C s
80 -4.068563 3 C s 76 -3.856473 3 C s
126 -2.909713 6 C px 50 2.888824 2 C pz
22 2.157315 1 Cl s 166 2.136891 7 Cl s
72 -1.842211 3 C s 61 -1.742361 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080481D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.600802 2 C s 125 -6.582681 6 C s
77 2.598076 3 C px 51 2.372104 2 C s
129 -2.361133 6 C s 126 2.315872 6 C px
65 2.232999 2 C dyz 131 2.100308 6 C py
52 1.979024 2 C px 48 1.955527 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099063D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.449462 2 C s 125 -7.418727 6 C s
43 -3.013339 2 C s 121 3.009314 6 C s
131 2.591743 6 C py 48 2.528155 2 C px
64 -2.509752 2 C dyy 52 2.404377 2 C px
126 2.119398 6 C px 194 2.109444 9 H s
Vector 120 Occ=0.000000D+00 E= 1.113908D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.741049 3 C s 126 3.402490 6 C px
95 2.945177 3 C dzz 22 -2.616889 1 Cl s
166 -2.623834 7 Cl s 49 -2.608562 2 C py
93 2.261754 3 C dyy 90 2.162248 3 C dxx
50 -1.964413 2 C pz 97 -1.780835 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119950D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.794866 3 C s 78 -3.204140 3 C py
76 2.675028 3 C s 63 -2.324094 2 C dxz
77 2.330894 3 C px 79 -2.071921 3 C pz
139 -1.935040 6 C dxx 150 -1.888797 7 Cl s
6 -1.870391 1 Cl s 43 -1.856346 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141837D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.893177 2 C s 129 -7.859086 6 C s
6 -3.439216 1 Cl s 150 3.430630 7 Cl s
126 -3.347352 6 C px 50 -2.887923 2 C pz
49 -1.977535 2 C py 130 1.933281 6 C px
83 1.856091 3 C pz 79 -1.725540 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.198406D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.759601 2 C s 129 -5.659174 6 C s
79 -2.372925 3 C pz 125 -1.984803 6 C s
47 1.741628 2 C s 77 -1.579134 3 C px
81 1.506463 3 C px 48 1.478712 2 C px
203 -1.372549 10 H s 126 1.353412 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205453D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.839704 3 C s 47 5.325068 2 C s
125 5.238806 6 C s 129 -3.813003 6 C s
51 -3.673041 2 C s 61 -3.584676 2 C dxx
43 -3.380619 2 C s 121 -3.308609 6 C s
139 -3.205987 6 C dxx 94 2.912868 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.212999D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.148649 6 C s 51 5.073652 2 C s
77 3.579379 3 C px 48 2.363457 2 C px
126 2.216832 6 C px 6 -2.204885 1 Cl s
150 2.196255 7 Cl s 63 2.174188 2 C dxz
47 1.896767 2 C s 139 -1.871235 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275471D+00
MO Center= -4.5D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.804983 3 C s 76 3.310948 3 C s
125 -2.912020 6 C s 98 -2.660269 4 H s
47 -2.329643 2 C s 126 2.251278 6 C px
108 -2.122750 5 H s 140 2.127514 6 C dxy
166 -2.118010 7 Cl s 22 -2.005750 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276072D+00
MO Center= -7.2D-01, 8.7D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.334021 2 C s 108 3.087564 5 H s
125 -2.845499 6 C s 98 -2.615126 4 H s
82 2.541427 3 C py 79 -2.083308 3 C pz
81 2.074977 3 C px 43 -1.985391 2 C s
62 -1.943422 2 C dxy 121 1.702500 6 C s
Vector 128 Occ=0.000000D+00 E= 1.278701D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.372419 6 C s 51 5.324751 2 C s
214 -3.040218 11 H s 184 -3.014798 8 H s
213 -2.447802 11 H s 183 -2.433574 8 H s
166 -2.198058 7 Cl s 22 -2.149417 1 Cl s
128 -1.899026 6 C pz 190 -1.874659 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315502D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.004964 6 C s 51 14.516485 2 C s
47 -9.515404 2 C s 125 9.532896 6 C s
52 4.119681 2 C px 166 3.712995 7 Cl s
22 -3.635312 1 Cl s 130 3.632076 6 C px
49 -3.510476 2 C py 121 -3.483445 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318468D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.004992 3 C s 51 -14.000434 2 C s
129 -13.448102 6 C s 72 3.247307 3 C s
43 -2.549270 2 C s 121 -2.424172 6 C s
76 -2.232798 3 C s 93 2.198027 3 C dyy
22 2.037730 1 Cl s 82 -2.031477 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347991D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.501696 2 C s 129 -8.539557 6 C s
47 6.723762 2 C s 125 -6.726164 6 C s
166 3.191198 7 Cl s 22 -3.173849 1 Cl s
97 2.892058 4 H s 107 -2.888773 5 H s
79 2.134589 3 C pz 204 2.120231 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377002D+00
MO Center= -5.4D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.852271 3 C s 47 -12.519032 2 C s
125 -12.519847 6 C s 80 8.379167 3 C s
72 -8.090112 3 C s 95 -6.243791 3 C dzz
93 -6.161241 3 C dyy 90 -5.780885 3 C dxx
51 -3.759590 2 C s 43 3.740354 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409881D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.913893 3 C s 47 3.362466 2 C s
125 3.179233 6 C s 64 -2.650771 2 C dyy
141 2.250456 6 C dxz 92 2.237502 3 C dxz
93 -2.227631 3 C dyy 94 -2.132355 3 C dyz
6 -2.028638 1 Cl s 150 -1.995471 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412576D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.401852 6 C s 51 14.311082 2 C s
22 -3.856284 1 Cl s 166 3.872142 7 Cl s
107 3.382798 5 H s 97 -3.348470 4 H s
125 -3.190118 6 C s 47 3.038093 2 C s
214 2.929151 11 H s 184 -2.873959 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458534D+00
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.367460 3 C s 76 7.908874 3 C s
51 6.486852 2 C s 129 6.404464 6 C s
95 -3.062068 3 C dzz 72 -2.982929 3 C s
64 2.847685 2 C dyy 43 2.755870 2 C s
141 -2.757930 6 C dxz 121 2.696541 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473295D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.688919 2 C s 125 -8.627045 6 C s
61 -4.222504 2 C dxx 121 3.412204 6 C s
43 -3.389318 2 C s 193 3.352233 9 H s
203 -3.368898 10 H s 6 3.073003 1 Cl s
142 3.078274 6 C dyy 150 -3.077337 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.500793D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.390473 3 C s 80 -8.984714 3 C s
72 -6.399637 3 C s 125 -5.886085 6 C s
47 -5.788999 2 C s 93 -4.037650 3 C dyy
95 -3.841969 3 C dzz 78 -3.740003 3 C py
97 3.580181 4 H s 107 3.592544 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623713D+00
MO Center= 1.8D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.252343 1 Cl s 150 12.239786 7 Cl s
22 -7.823468 1 Cl s 166 -7.816905 7 Cl s
80 4.628911 3 C s 51 4.230493 2 C s
129 4.224772 6 C s 37 -3.836834 1 Cl dzz
179 -3.791112 7 Cl dyy 181 -3.774087 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651670D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.804240 1 Cl s 150 -11.815665 7 Cl s
47 -5.509687 2 C s 125 5.526647 6 C s
22 -5.116250 1 Cl s 166 5.125177 7 Cl s
51 4.407765 2 C s 129 -4.392660 6 C s
37 -3.570999 1 Cl dzz 179 3.548417 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113202D+00
MO Center= 2.3D-01, -2.7D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.463177 1 Cl py 125 -1.331824 6 C s
14 -1.296014 1 Cl py 47 1.300773 2 C s
162 -1.188537 7 Cl pz 159 1.059513 7 Cl pz
160 0.963196 7 Cl px 20 -0.945745 1 Cl py
215 -0.914631 11 H s 185 0.884381 8 H s
Vector 141 Occ=0.000000D+00 E= 2.115931D+00
MO Center= 1.6D-01, -2.6D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.915600 3 C s 17 -1.354114 1 Cl py
162 -1.312177 7 Cl pz 76 1.216174 3 C s
14 1.191819 1 Cl py 159 1.140613 7 Cl pz
16 0.840759 1 Cl px 165 0.836754 7 Cl pz
20 0.807897 1 Cl py 185 -0.807226 8 H s
Vector 142 Occ=0.000000D+00 E= 2.152689D+00
MO Center= 1.3D-01, -2.6D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.719116 3 C s 166 -2.533311 7 Cl s
22 -2.388461 1 Cl s 76 -1.597823 3 C s
54 -1.216041 2 C pz 160 -1.094750 7 Cl px
82 -1.010213 3 C py 16 0.964797 1 Cl px
157 0.952147 7 Cl px 72 0.877977 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154292D+00
MO Center= 2.9D-01, -3.1D-01, -4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.952904 2 C s 129 -2.903417 6 C s
16 -1.418324 1 Cl px 185 -1.420737 8 H s
215 1.376512 11 H s 22 -1.264491 1 Cl s
13 1.224410 1 Cl px 161 -1.131588 7 Cl py
166 0.989013 7 Cl s 158 0.981711 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181571D+00
MO Center= 1.5D-01, -1.9D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.312607 3 C s 129 -1.984605 6 C s
51 -1.973112 2 C s 22 -1.139240 1 Cl s
166 -1.142296 7 Cl s 125 -0.963607 6 C s
16 0.954021 1 Cl px 47 -0.941812 2 C s
76 -0.837015 3 C s 195 0.811060 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202226D+00
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.176756 2 C s 129 -2.156322 6 C s
83 -1.264972 3 C pz 82 1.192275 3 C py
125 0.963047 6 C s 47 -0.955176 2 C s
99 -0.901302 4 H s 109 0.902648 5 H s
98 -0.862946 4 H s 108 0.863597 5 H s
Vector 146 Occ=0.000000D+00 E= 2.229282D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.744113 2 C s 125 -2.753277 6 C s
6 -1.118285 1 Cl s 150 1.112183 7 Cl s
43 -1.003093 2 C s 121 1.001231 6 C s
27 -0.917395 1 Cl dxy 171 0.869868 7 Cl dxy
172 0.815408 7 Cl dxz 61 -0.811266 2 C dxx
Vector 147 Occ=0.000000D+00 E= 2.235786D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.369817 1 Cl pz 125 1.310431 6 C s
76 -1.298321 3 C s 47 1.277784 2 C s
161 1.188692 7 Cl py 15 -1.000071 1 Cl pz
158 -0.877763 7 Cl py 72 0.781013 3 C s
162 -0.703156 7 Cl pz 21 -0.690484 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245776D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.366219 3 C s 76 8.032140 3 C s
47 -4.209098 2 C s 125 -4.179505 6 C s
51 -3.951487 2 C s 129 -3.957384 6 C s
72 -2.305506 3 C s 93 -1.331962 3 C dyy
126 1.294751 6 C px 95 -1.246303 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285253D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.992016 2 C s 129 -2.979468 6 C s
22 -1.737210 1 Cl s 166 1.731651 7 Cl s
131 1.357944 6 C py 18 1.344418 1 Cl pz
52 1.118436 2 C px 15 -0.987203 1 Cl pz
174 0.859027 7 Cl dyz 161 -0.850079 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321203D+00
MO Center= 1.1D-01, -1.4D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.444434 6 C s 51 2.431229 2 C s
82 1.142973 3 C py 83 -1.142824 3 C pz
125 1.135726 6 C s 47 -1.121669 2 C s
99 -0.947294 4 H s 109 0.949153 5 H s
30 0.928303 1 Cl dyz 213 -0.848713 11 H s
Vector 151 Occ=0.000000D+00 E= 2.353639D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.248668 6 C s 51 3.187685 2 C s
52 1.995734 2 C px 132 1.451488 6 C pz
131 1.238586 6 C py 185 -1.127477 8 H s
215 1.131360 11 H s 214 1.061715 11 H s
184 -1.054012 8 H s 28 1.023885 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361977D+00
MO Center= 1.3D-01, -1.8D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.690939 3 C s 80 2.801432 3 C s
51 -2.613075 2 C s 129 -2.582936 6 C s
72 -2.260420 3 C s 47 -2.135163 2 C s
125 -2.125291 6 C s 78 -1.634005 3 C py
95 -1.411170 3 C dzz 93 -1.328070 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408138D+00
MO Center= 4.6D-02, -5.7D-02, -3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.944191 3 C s 51 -3.606109 2 C s
129 -3.579066 6 C s 76 -1.637336 3 C s
125 1.516464 6 C s 47 1.496053 2 C s
6 -1.257214 1 Cl s 150 -1.256409 7 Cl s
34 -1.005968 1 Cl dxz 28 0.986386 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529244D+00
MO Center= 2.8D-02, -5.8D-02, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.195666 1 Cl s 150 -4.127544 7 Cl s
51 -3.000878 2 C s 129 2.944891 6 C s
47 -2.860707 2 C s 125 2.831868 6 C s
50 1.849820 2 C pz 185 1.430917 8 H s
215 -1.426015 11 H s 127 -1.415569 6 C py
Vector 155 Occ=0.000000D+00 E= 2.542211D+00
MO Center= 1.3D-01, -1.5D-01, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.591996 7 Cl s 6 4.519796 1 Cl s
76 -3.698809 3 C s 129 -2.928345 6 C s
51 -2.876859 2 C s 50 1.774075 2 C pz
22 1.427976 1 Cl s 166 1.433614 7 Cl s
127 1.384016 6 C py 35 -1.230809 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589528D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.533323 2 C s 125 -4.530369 6 C s
6 -2.855689 1 Cl s 150 2.843485 7 Cl s
213 2.397750 11 H s 183 -2.375447 8 H s
78 1.442064 3 C py 79 -1.331420 3 C pz
193 -1.281792 9 H s 203 1.195697 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603897D+00
MO Center= -2.0D-01, 2.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.534563 3 C s 203 3.082765 10 H s
193 3.058324 9 H s 80 -1.762341 3 C s
48 1.414361 2 C px 72 -1.176931 3 C s
199 1.115752 9 H px 52 -1.096640 2 C px
125 -1.081387 6 C s 127 -1.050346 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658057D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.407274 3 C s 51 -5.683387 2 C s
129 -5.671992 6 C s 76 -4.956356 3 C s
97 3.112042 4 H s 107 3.115026 5 H s
47 3.040623 2 C s 125 3.049104 6 C s
183 -2.523775 8 H s 213 -2.523394 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711212D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.645171 2 C s 129 -6.641923 6 C s
125 -2.737189 6 C s 193 2.723685 9 H s
47 2.697622 2 C s 203 -2.709899 10 H s
48 2.348166 2 C px 107 2.293795 5 H s
97 -2.280847 4 H s 22 -2.016108 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770264D+00
MO Center= -4.2D-01, 6.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.565276 6 C s 51 2.267891 2 C s
47 -2.131724 2 C s 183 2.007580 8 H s
125 -1.900855 6 C s 213 1.895977 11 H s
97 1.436153 4 H s 107 1.376033 5 H s
80 1.329120 3 C s 203 1.318921 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772574D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.923168 2 C s 129 -2.722821 6 C s
125 -2.336450 6 C s 47 2.152605 2 C s
6 -1.969746 1 Cl s 150 1.968436 7 Cl s
48 1.343326 2 C px 79 -1.292256 3 C pz
213 1.262666 11 H s 183 -1.102155 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793335D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.204856 2 C s 129 -3.196448 6 C s
193 3.125817 9 H s 203 -3.130715 10 H s
48 2.949499 2 C px 97 2.648309 4 H s
107 -2.626649 5 H s 127 2.479778 6 C py
47 2.355428 2 C s 125 -2.357746 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900783D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.258254 3 C s 193 -2.062290 9 H s
203 -2.067520 10 H s 47 1.986400 2 C s
125 1.983334 6 C s 51 -1.520462 2 C s
129 -1.526822 6 C s 213 -0.736758 11 H s
183 -0.725053 8 H s 98 -0.667668 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061623D+00
MO Center= -3.2D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.206002 8 H s 213 2.195951 11 H s
76 -1.801034 3 C s 128 1.197316 6 C pz
141 1.045355 6 C dxz 51 1.003974 2 C s
129 0.997063 6 C s 49 0.930386 2 C py
62 0.866231 2 C dxy 64 -0.810966 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.065935D+00
MO Center= -3.6D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.066858 9 H s 203 2.075622 10 H s
97 2.051329 4 H s 107 -2.061437 5 H s
79 1.930365 3 C pz 48 -1.457450 2 C px
125 1.429550 6 C s 47 -1.405338 2 C s
128 -1.403413 6 C pz 78 -1.281710 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133321D+00
MO Center= -3.8D-01, 5.0D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.090255 3 C s 125 -3.605063 6 C s
47 -3.570252 2 C s 80 3.248136 3 C s
51 -2.016612 2 C s 129 -1.988214 6 C s
78 -1.555031 3 C py 107 1.508901 5 H s
97 1.488317 4 H s 126 1.358133 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147421D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.570694 2 C pz 47 1.471753 2 C s
125 -1.408979 6 C s 77 1.297737 3 C px
126 1.198313 6 C px 82 -1.115707 3 C py
81 -1.028130 3 C px 128 0.963560 6 C pz
78 0.952577 3 C py 131 0.918637 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173597D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.851545 6 C py 77 -1.458217 3 C px
18 -1.424294 1 Cl pz 50 -1.374977 2 C pz
79 -1.350898 3 C pz 49 -1.297594 2 C py
97 -1.300040 4 H s 6 -1.282879 1 Cl s
107 1.287474 5 H s 150 1.272405 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195756D+00
MO Center= -2.0D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.767470 3 C s 51 -2.134265 2 C s
129 -2.135642 6 C s 50 -1.728748 2 C pz
80 1.621892 3 C s 46 -1.548405 2 C pz
18 -1.422481 1 Cl pz 124 1.249149 6 C pz
121 -1.203737 6 C s 43 -1.186340 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254751D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.103980 2 C s 125 -4.083610 6 C s
193 2.583435 9 H s 203 -2.594120 10 H s
43 -2.562066 2 C s 121 2.557218 6 C s
61 -2.142200 2 C dxx 183 2.018685 8 H s
213 -2.005381 11 H s 126 1.875967 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275908D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.075896 3 C s 125 -2.365553 6 C s
47 -2.310252 2 C s 129 2.074380 6 C s
51 2.041248 2 C s 80 -1.952171 3 C s
78 -1.477215 3 C py 193 1.342916 9 H s
203 1.314685 10 H s 62 -1.211609 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306871D+00
MO Center= -3.9D-01, 4.7D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.828652 3 C s 51 -3.128932 2 C s
129 -2.937582 6 C s 126 -1.311895 6 C px
72 -1.100960 3 C s 62 1.066129 2 C dxy
94 -0.999422 3 C dyz 48 0.972041 2 C px
76 -0.888033 3 C s 90 -0.880244 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310250D+00
MO Center= -2.3D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.378325 6 C s 51 -2.092190 2 C s
47 1.859839 2 C s 125 -1.853553 6 C s
43 -1.022515 2 C s 121 0.997209 6 C s
65 0.977657 2 C dyz 137 0.918575 6 C dyz
140 0.881113 6 C dxy 144 0.871560 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348840D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.975612 2 C s 129 -3.952032 6 C s
79 -2.185863 3 C pz 49 -1.596983 2 C py
62 -1.576065 2 C dxy 183 -1.444633 8 H s
213 1.438705 11 H s 78 1.295581 3 C py
193 -1.226141 9 H s 203 1.228794 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391528D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.130178 2 C s 129 -4.078843 6 C s
77 -3.500364 3 C px 125 2.900675 6 C s
47 -2.835856 2 C s 81 2.022419 3 C px
79 -1.864177 3 C pz 49 -1.664679 2 C py
193 1.621538 9 H s 203 -1.545396 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394690D+00
MO Center= -4.7D-01, 6.7D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.893075 6 C s 51 2.834433 2 C s
213 2.515557 11 H s 183 -2.468071 8 H s
48 1.828843 2 C px 107 1.829540 5 H s
97 -1.796759 4 H s 78 1.762044 3 C py
128 1.763692 6 C pz 125 -1.700130 6 C s
Vector 177 Occ=0.000000D+00 E= 3.397056D+00
MO Center= -4.0D-01, 5.6D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.178193 8 H s 213 2.143111 11 H s
80 1.945098 3 C s 72 -1.664954 3 C s
129 -1.628877 6 C s 49 1.617345 2 C py
92 -1.599019 3 C dxz 97 1.553970 4 H s
107 1.552653 5 H s 128 1.531598 6 C pz
Vector 178 Occ=0.000000D+00 E= 3.412664D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.130459 3 C s 47 -1.819462 2 C s
80 1.821065 3 C s 125 -1.732119 6 C s
94 1.562239 3 C dyz 126 1.524756 6 C px
92 1.485131 3 C dxz 50 -1.146966 2 C pz
65 -1.113608 2 C dyz 78 -1.092716 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488441D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.613424 3 C s 72 2.510747 3 C s
97 -2.471524 4 H s 107 -2.455291 5 H s
47 -2.172785 2 C s 125 -2.160118 6 C s
126 1.910192 6 C px 92 -1.803905 3 C dxz
93 1.775362 3 C dyy 193 -1.695973 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503382D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.762339 3 C dxy 85 -1.398694 3 C dxy
80 1.287539 3 C s 63 1.237845 2 C dxz
140 1.042912 6 C dxy 92 0.927384 3 C dxz
97 0.920020 4 H s 107 0.897439 5 H s
94 -0.888716 3 C dyz 88 0.797271 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556311D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.591047 4 H s 107 -3.589648 5 H s
51 3.520476 2 C s 129 -3.523083 6 C s
75 2.388407 3 C pz 47 -2.365400 2 C s
125 2.377007 6 C s 92 -2.092787 3 C dxz
93 -1.874631 3 C dyy 79 1.858074 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578768D+00
MO Center= -2.5D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.638353 2 C s 129 -2.588196 6 C s
47 -2.027137 2 C s 125 1.826188 6 C s
63 -1.657855 2 C dxz 143 1.529987 6 C dyz
203 -1.492938 10 H s 141 1.358898 6 C dxz
140 1.235875 6 C dxy 183 1.099891 8 H s
Vector 183 Occ=0.000000D+00 E= 3.584286D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.763630 9 H s 203 2.552331 10 H s
95 -2.421119 3 C dzz 76 2.176333 3 C s
61 -2.064072 2 C dxx 94 1.956624 3 C dyz
72 -1.888589 3 C s 213 -1.841864 11 H s
183 -1.668639 8 H s 141 -1.578545 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677655D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.492557 3 C s 51 -4.759228 2 C s
129 -4.727952 6 C s 98 -1.142431 4 H s
108 -1.140064 5 H s 122 -1.089708 6 C px
130 1.000772 6 C px 91 -0.987231 3 C dxy
203 0.945476 10 H s 193 0.924819 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715861D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.138399 6 C s 51 2.124436 2 C s
48 1.249360 2 C px 52 1.214482 2 C px
125 -1.165047 6 C s 47 1.155933 2 C s
128 1.094236 6 C pz 6 -0.981742 1 Cl s
150 0.981203 7 Cl s 79 -0.968257 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770600D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.085393 3 C s 129 -1.843956 6 C s
51 -1.826017 2 C s 76 1.714290 3 C s
125 -0.960679 6 C s 47 -0.938383 2 C s
57 -0.585265 2 C dxz 48 -0.573956 2 C px
22 0.559144 1 Cl s 166 0.561156 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779542D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.880503 2 C s 125 -0.854416 6 C s
129 0.697070 6 C s 141 -0.692430 6 C dxz
51 -0.666258 2 C s 62 0.638898 2 C dxy
79 -0.531258 3 C pz 140 -0.505033 6 C dxy
213 -0.504556 11 H s 183 0.500989 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826012D+00
MO Center= -6.1D-01, 8.5D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.713923 3 C s 51 -2.780196 2 C s
129 -2.791322 6 C s 76 -1.711183 3 C s
78 1.179258 3 C py 97 -1.184502 4 H s
107 -1.181462 5 H s 72 1.089995 3 C s
108 -0.987651 5 H s 98 -0.977710 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844366D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.350805 3 C pz 193 -1.223600 9 H s
203 1.223115 10 H s 98 1.061074 4 H s
79 1.044874 3 C pz 108 -1.044773 5 H s
78 -1.016988 3 C py 61 0.974317 2 C dxx
43 0.900447 2 C s 121 -0.901663 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879761D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.187930 3 C s 129 -1.941928 6 C s
51 -1.918979 2 C s 82 -0.671444 3 C py
97 -0.607981 4 H s 128 0.606130 6 C pz
107 -0.599346 5 H s 6 -0.592256 1 Cl s
150 -0.594040 7 Cl s 100 -0.586035 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918457D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.967248 2 C s 129 -2.947692 6 C s
79 -1.611128 3 C pz 49 -1.130135 2 C py
6 0.965664 1 Cl s 150 -0.961634 7 Cl s
47 -0.893395 2 C s 125 0.870308 6 C s
81 0.835675 3 C px 126 -0.828668 6 C px
Vector 192 Occ=0.000000D+00 E= 3.945048D+00
MO Center= -3.6D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.486881 2 C s 129 -2.438754 6 C s
50 -1.185547 2 C pz 127 0.960697 6 C py
81 0.856033 3 C px 82 0.816040 3 C py
77 -0.777736 3 C px 191 0.664458 8 H pz
130 0.650705 6 C px 98 -0.622828 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948715D+00
MO Center= -2.5D-01, 4.3D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368144 3 C s 50 -1.420220 2 C pz
80 1.259028 3 C s 72 -1.236496 3 C s
47 -1.057088 2 C s 125 -1.060921 6 C s
127 -1.015756 6 C py 150 -0.962410 7 Cl s
6 -0.955872 1 Cl s 126 0.921806 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026553D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.578407 2 C s 129 -3.578030 6 C s
22 -1.237661 1 Cl s 166 1.239365 7 Cl s
77 -1.201217 3 C px 193 -1.203801 9 H s
203 1.204282 10 H s 122 -1.046428 6 C px
81 0.785121 3 C px 209 -0.744368 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048308D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.387326 3 C s 47 -2.889809 2 C s
125 -2.865838 6 C s 80 2.521099 3 C s
78 -1.359410 3 C py 72 -1.230121 3 C s
48 -1.202685 2 C px 126 1.132903 6 C px
51 -1.089814 2 C s 129 -1.039518 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086496D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.464388 2 C s 129 -4.460019 6 C s
22 -2.099039 1 Cl s 166 2.094340 7 Cl s
125 -1.684060 6 C s 47 1.674075 2 C s
6 1.168955 1 Cl s 150 -1.165817 7 Cl s
73 -1.090412 3 C px 184 -1.033394 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133532D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.817787 3 C s 76 2.653380 3 C s
72 -1.413867 3 C s 78 -1.370249 3 C py
95 -1.152985 3 C dzz 77 0.998726 3 C px
61 -0.909026 2 C dxx 79 -0.890346 3 C pz
126 -0.884324 6 C px 47 0.845743 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314149D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.751865 1 Cl s 150 5.756098 7 Cl s
51 4.109401 2 C s 129 4.114229 6 C s
22 -3.992164 1 Cl s 166 -3.994340 7 Cl s
5 2.759045 1 Cl s 149 2.760923 7 Cl s
37 -2.220380 1 Cl dzz 179 -2.165134 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391683D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.683855 1 Cl s 150 -8.576062 7 Cl s
5 4.711884 1 Cl s 149 -4.654664 7 Cl s
32 -3.249594 1 Cl dxx 35 -3.231603 1 Cl dyy
176 3.202521 7 Cl dxx 37 -3.149848 1 Cl dzz
179 3.148192 7 Cl dyy 181 3.161626 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404383D+00
MO Center= 5.3D-03, 1.1D-02, 3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.817411 7 Cl s 6 6.683809 1 Cl s
149 3.588324 7 Cl s 5 3.514348 1 Cl s
176 -2.548559 7 Cl dxx 32 -2.516417 1 Cl dxx
35 -2.512035 1 Cl dyy 181 -2.506572 7 Cl dzz
179 -2.478826 7 Cl dyy 37 -2.357517 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640121D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.580034 6 C s 51 5.531605 2 C s
22 -1.968803 1 Cl s 166 1.973669 7 Cl s
73 1.420452 3 C px 122 1.158379 6 C px
214 1.006757 11 H s 77 0.998230 3 C px
184 -1.001278 8 H s 45 0.991856 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731331D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.573993 3 C s 51 -3.635507 2 C s
129 -3.584723 6 C s 76 -1.813402 3 C s
72 1.431152 3 C s 47 1.367319 2 C s
125 1.372201 6 C s 90 1.161706 3 C dxx
93 0.975864 3 C dyy 45 -0.916379 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857041D+00
MO Center= -3.8D-01, 2.0D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.229551 6 C s 51 2.058797 2 C s
52 1.484728 2 C px 131 0.997748 6 C py
184 -0.957304 8 H s 214 0.881602 11 H s
183 0.849273 8 H s 132 0.834485 6 C pz
213 -0.797999 11 H s 44 -0.741001 2 C px
Vector 204 Occ=0.000000D+00 E= 4.859361D+00
MO Center= -2.0D-01, 6.0D-01, 3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.805658 3 C s 51 -1.483502 2 C s
76 -1.269201 3 C s 129 -1.183636 6 C s
72 1.140721 3 C s 44 -1.039079 2 C px
203 -0.941550 10 H s 95 0.912383 3 C dzz
193 -0.911369 9 H s 93 0.866622 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.922454D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360925 6 C s 51 2.348999 2 C s
82 1.243655 3 C py 75 1.213801 3 C pz
97 1.105263 4 H s 107 -1.105947 5 H s
83 -1.067744 3 C pz 98 -1.050758 4 H s
108 1.049294 5 H s 74 -0.892152 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590117D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.454199 2 C s 125 -6.365128 6 C s
43 4.252096 2 C s 121 -4.153923 6 C s
55 -2.283430 2 C dxx 58 -2.290517 2 C dyy
60 -2.294733 2 C dzz 61 -2.245784 2 C dxx
136 2.247357 6 C dyy 138 2.247154 6 C dzz
Vector 207 Occ=0.000000D+00 E= 8.598053D+00
MO Center= -3.3D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.224419 6 C s 121 4.108797 6 C s
47 4.057544 2 C s 43 3.999209 2 C s
76 3.598250 3 C s 72 3.321809 3 C s
133 -2.040715 6 C dxx 136 -2.014801 6 C dyy
138 -2.010088 6 C dzz 80 -1.969406 3 C s
Vector 208 Occ=0.000000D+00 E= 8.677080D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.728357 3 C s 72 5.020190 3 C s
47 -4.189430 2 C s 125 -4.158809 6 C s
87 -2.774416 3 C dyy 89 -2.779863 3 C dzz
84 -2.743757 3 C dxx 95 -2.641634 3 C dzz
93 -2.581853 3 C dyy 90 -2.504082 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415835D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.810439 1 Cl s 150 3.777582 7 Cl s
5 3.419154 1 Cl s 149 3.389495 7 Cl s
3 -2.232375 1 Cl s 147 -2.213262 7 Cl s
26 -1.863098 1 Cl dxx 29 -1.862063 1 Cl dyy
31 -1.870140 1 Cl dzz 170 -1.848912 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416863D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.799197 7 Cl s 6 -3.766945 1 Cl s
149 3.469842 7 Cl s 5 -3.440589 1 Cl s
147 -2.232471 7 Cl s 3 2.213359 1 Cl s
170 -1.872555 7 Cl dxx 173 -1.875091 7 Cl dyy
175 -1.873339 7 Cl dzz 26 1.855112 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582023D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.111638 1 Cl py 8 2.094909 1 Cl py
156 2.068710 7 Cl pz 153 2.052439 7 Cl pz
14 -1.505650 1 Cl py 159 -1.476366 7 Cl pz
10 -1.210000 1 Cl px 7 -1.200504 1 Cl px
154 -0.981098 7 Cl px 151 -0.973222 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584931D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.338198 1 Cl py 8 2.320159 1 Cl py
156 -1.873391 7 Cl pz 153 -1.859035 7 Cl pz
14 -1.669158 1 Cl py 154 1.429795 7 Cl px
151 1.418674 7 Cl px 159 1.338033 7 Cl pz
157 -1.020024 7 Cl px 17 0.914973 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597537D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.333172 1 Cl px 7 2.317909 1 Cl px
154 1.700370 7 Cl px 13 -1.682719 1 Cl px
151 1.689067 7 Cl px 155 1.600847 7 Cl py
152 1.590487 7 Cl py 157 -1.224878 7 Cl px
158 -1.155769 7 Cl py 129 1.106935 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600795D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.240301 3 C s 10 2.091868 1 Cl px
7 2.078708 1 Cl px 154 -2.052948 7 Cl px
151 -2.039861 7 Cl px 13 -1.511149 1 Cl px
157 1.481212 7 Cl px 155 -1.273944 7 Cl py
152 -1.266018 7 Cl py 11 1.223302 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695654D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487882 1 Cl pz 12 2.481142 1 Cl pz
152 1.959579 7 Cl py 15 -1.945438 1 Cl pz
155 1.954177 7 Cl py 158 -1.533697 7 Cl py
18 1.463547 1 Cl pz 153 -1.281095 7 Cl pz
156 -1.277526 7 Cl pz 76 -1.246042 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725321D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538764 1 Cl pz 12 2.526203 1 Cl pz
47 -2.191568 2 C s 125 2.190943 6 C s
15 -2.010996 1 Cl pz 152 -1.817250 7 Cl py
155 -1.807965 7 Cl py 18 1.547511 1 Cl pz
158 1.443300 7 Cl py 153 1.429333 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476781D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.931674 3 C s 47 3.936576 2 C s
125 3.955913 6 C s 72 3.787470 3 C s
43 3.312155 2 C s 121 3.320094 6 C s
68 -2.885134 3 C s 39 -2.439473 2 C s
117 -2.447438 6 C s 80 -2.142987 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495188D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.565358 2 C s 125 -7.564034 6 C s
43 3.527043 2 C s 121 -3.520682 6 C s
39 -3.192314 2 C s 117 3.189231 6 C s
61 -2.456383 2 C dxx 142 2.403963 6 C dyy
66 -2.273697 2 C dzz 144 2.245729 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549479D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.712965 3 C s 47 -5.916370 2 C s
125 -5.901988 6 C s 72 3.570855 3 C s
68 -3.506813 3 C s 95 -2.715069 3 C dzz
80 2.645467 3 C s 93 -2.639374 3 C dyy
90 -2.566641 3 C dxx 87 -2.149629 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211388D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.410225 1 Cl s 146 1.388418 7 Cl s
3 -1.258298 1 Cl s 147 -1.238835 7 Cl s
1 -1.108282 1 Cl s 145 -1.091145 7 Cl s
6 0.860397 1 Cl s 150 0.847077 7 Cl s
5 0.767640 1 Cl s 149 0.755613 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.410289 7 Cl s 2 1.388484 1 Cl s
147 1.258621 7 Cl s 3 -1.239166 1 Cl s
145 1.108295 7 Cl s 1 -1.091159 1 Cl s
150 -0.855967 7 Cl s 6 0.842749 1 Cl s
149 -0.778806 7 Cl s 5 0.766936 1 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050098D+01
MO Center= -1.3D+00, -1.5D-01, -2.1D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.560630 2 C s 39 0.451698 2 C s
116 -0.071595 6 C s 47 0.058159 2 C s
117 -0.057697 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050096D+01
MO Center= 7.8D-01, 8.0D-01, 6.4D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.560631 6 C s 117 0.451696 6 C s
38 0.071598 2 C s 39 0.057672 2 C s
125 0.057255 6 C s
Vector 5 Occ=1.000000D+00 E=-1.044526D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064883 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778044D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609992 1 Cl s 3 0.503247 1 Cl s
2 -0.328086 1 Cl s 1 -0.121799 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777897D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609994 7 Cl s 147 0.503246 7 Cl s
146 -0.328086 7 Cl s 145 -0.121799 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513494D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195067 1 Cl pz 12 0.320885 1 Cl pz
7 -0.275241 1 Cl px 8 -0.108268 1 Cl py
10 -0.073904 1 Cl px 15 0.052318 1 Cl pz
11 -0.029071 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.513346D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992560 7 Cl py 153 -0.625685 7 Cl pz
151 -0.372834 7 Cl px 155 0.266510 7 Cl py
156 -0.168002 7 Cl pz 154 -0.100109 7 Cl px
158 0.043464 7 Cl py 159 -0.027384 7 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.505523D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996621 1 Cl px 8 -0.703949 1 Cl py
10 0.267576 1 Cl px 11 -0.189002 1 Cl py
9 0.165767 1 Cl pz 12 0.044504 1 Cl pz
13 0.043379 1 Cl px 14 -0.030662 1 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505372D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043288 7 Cl pz 152 0.654012 7 Cl py
156 0.280107 7 Cl pz 155 0.175592 7 Cl py
159 0.045421 7 Cl pz 158 0.028473 7 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503936D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004789 1 Cl py 7 0.668972 1 Cl px
11 0.269719 1 Cl py 9 0.245100 1 Cl pz
10 0.179573 1 Cl px 12 0.065793 1 Cl pz
14 0.043026 1 Cl py 13 0.028615 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503787D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173863 7 Cl px 152 0.320988 7 Cl py
154 0.315103 7 Cl px 153 -0.190287 7 Cl pz
155 0.086163 7 Cl py 156 -0.051081 7 Cl pz
157 0.050249 7 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126881D+00
MO Center= -5.5D-02, 6.9D-02, 3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.367287 1 Cl s 149 0.365073 7 Cl s
43 0.205354 2 C s 121 0.204516 6 C s
4 -0.201090 1 Cl s 148 -0.199869 7 Cl s
72 0.162330 3 C s 6 0.113778 1 Cl s
150 0.113010 7 Cl s 3 -0.109461 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099970D+00
MO Center= 9.4D-02, -1.2D-01, -7.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.448289 1 Cl s 149 -0.450183 7 Cl s
4 -0.245486 1 Cl s 148 0.246530 7 Cl s
121 -0.171464 6 C s 43 0.170466 2 C s
6 0.148012 1 Cl s 150 -0.148626 7 Cl s
3 -0.133674 1 Cl s 147 0.134241 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950264D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341546 1 Cl s 149 0.341203 7 Cl s
72 -0.326613 3 C s 4 -0.185066 1 Cl s
148 -0.184885 7 Cl s 43 -0.150245 2 C s
121 -0.150049 6 C s 6 0.127368 1 Cl s
150 0.127236 7 Cl s 68 0.118613 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006533D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313473 2 C s 121 -0.313336 6 C s
5 -0.258867 1 Cl s 149 0.259033 7 Cl s
4 0.140454 1 Cl s 148 -0.140534 7 Cl s
6 -0.116615 1 Cl s 150 0.116611 7 Cl s
39 -0.102518 2 C s 117 0.102468 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189360D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260049 3 C s 43 -0.214803 2 C s
121 -0.215129 6 C s 5 0.174428 1 Cl s
149 0.174613 7 Cl s 76 0.137492 3 C s
6 0.097811 1 Cl s 150 0.097952 7 Cl s
122 -0.096153 6 C px 4 -0.094902 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167744D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184842 2 C px 80 -0.179946 3 C s
193 -0.144584 9 H s 203 -0.144633 10 H s
40 0.127001 2 C px 123 -0.116564 6 C py
48 0.108387 2 C px 16 0.107275 1 Cl px
74 -0.107619 3 C py 124 -0.107494 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068067D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.167979 3 C pz 18 0.153890 1 Cl pz
51 -0.135547 2 C s 129 0.134786 6 C s
124 -0.131356 6 C pz 45 0.127615 2 C py
160 0.126440 7 Cl px 71 -0.115485 3 C pz
97 0.115780 4 H s 107 -0.115724 5 H s
Vector 21 Occ=1.000000D+00 E=-6.663481D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.186195 1 Cl pz 162 0.167742 7 Cl pz
73 0.152364 3 C px 123 0.145546 6 C py
161 -0.139545 7 Cl py 45 -0.132608 2 C py
46 -0.129637 2 C pz 122 -0.127804 6 C px
9 -0.118299 1 Cl pz 6 -0.115071 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.479555D-01
MO Center= 6.1D-02, -8.2D-02, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263339 1 Cl pz 161 0.245608 7 Cl py
9 -0.166235 1 Cl pz 152 -0.154417 7 Cl py
124 0.150129 6 C pz 46 -0.145000 2 C pz
160 -0.126163 7 Cl px 15 0.122135 1 Cl pz
6 -0.121242 1 Cl s 150 -0.121188 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.249983D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197518 2 C px 16 0.161268 1 Cl px
48 0.156304 2 C px 122 0.156469 6 C px
73 -0.134311 3 C px 193 -0.131878 9 H s
203 0.131893 10 H s 40 0.131059 2 C px
160 0.128004 7 Cl px 124 0.103676 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039424D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203216 7 Cl pz 17 0.184295 1 Cl py
74 -0.146218 3 C py 18 -0.130673 1 Cl pz
153 -0.125563 7 Cl pz 97 -0.122281 4 H s
107 -0.122461 5 H s 78 -0.115670 3 C py
45 0.114918 2 C py 8 -0.112662 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.795464D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192499 1 Cl pz 75 0.186197 3 C pz
161 -0.184181 7 Cl py 97 -0.172004 4 H s
107 0.171838 5 H s 51 -0.156013 2 C s
129 0.155946 6 C s 79 0.140406 3 C pz
74 -0.139595 3 C py 71 0.128542 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384345D-01
MO Center= 1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433331 3 C s 160 0.378202 7 Cl px
17 -0.288543 1 Cl py 16 -0.248277 1 Cl px
163 0.228162 7 Cl px 151 -0.225808 7 Cl px
8 0.172359 1 Cl py 20 -0.171478 1 Cl py
157 0.169176 7 Cl px 19 -0.154271 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260020D-01
MO Center= 8.3D-02, -1.0D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.359057 7 Cl px 17 0.285397 1 Cl py
16 0.241327 1 Cl px 163 0.220780 7 Cl px
151 -0.214390 7 Cl px 20 0.174280 1 Cl py
8 -0.169773 1 Cl py 157 0.161418 7 Cl px
19 0.150685 1 Cl px 7 -0.144107 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031280D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334724 7 Cl pz 16 0.276331 1 Cl px
17 -0.274903 1 Cl py 165 0.211381 7 Cl pz
153 -0.201160 7 Cl pz 161 0.189895 7 Cl py
19 0.177536 1 Cl px 20 -0.167336 1 Cl py
7 -0.165457 1 Cl px 8 0.163745 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517377D-01
MO Center= 1.2D-01, -1.5D-01, -9.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318807 7 Cl pz 80 -0.301963 3 C s
16 0.295187 1 Cl px 17 -0.226214 1 Cl py
165 -0.205086 7 Cl pz 161 -0.197529 7 Cl py
19 0.191981 1 Cl px 153 0.188789 7 Cl pz
7 -0.175685 1 Cl px 20 -0.144844 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722496D-01
MO Center= -1.7D-02, 1.2D-02, -2.2D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.854660 2 C s 129 1.847262 6 C s
80 -1.361598 3 C s 22 -1.188519 1 Cl s
166 -1.181617 7 Cl s 47 0.806041 2 C s
125 0.802080 6 C s 54 -0.497338 2 C pz
131 -0.467954 6 C py 21 -0.411599 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.646842D-01
MO Center= 4.3D-03, 7.8D-03, 1.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.218927 6 C s 51 1.201187 2 C s
166 1.068776 7 Cl s 22 -1.057452 1 Cl s
54 -0.511478 2 C pz 25 -0.403475 1 Cl pz
125 -0.392871 6 C s 47 0.385880 2 C s
131 0.383663 6 C py 21 -0.371299 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436066D-01
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.096238 3 C s 76 0.853925 3 C s
185 -0.759925 8 H s 215 -0.761107 11 H s
53 -0.515082 2 C py 195 -0.510335 9 H s
205 -0.510890 10 H s 22 0.490713 1 Cl s
166 0.491062 7 Cl s 131 0.431326 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178260D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.047651 5 H s 99 1.013018 4 H s
129 -0.842731 6 C s 51 0.783606 2 C s
215 0.785983 11 H s 195 -0.773823 9 H s
205 0.745978 10 H s 185 -0.732318 8 H s
83 0.694588 3 C pz 108 -0.420831 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175443D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.730730 3 C s 51 -1.446598 2 C s
129 -1.410305 6 C s 185 1.205592 8 H s
215 1.171750 11 H s 99 -0.754828 4 H s
109 -0.705474 5 H s 76 0.678644 3 C s
205 -0.622104 10 H s 195 -0.589492 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046085D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.505414 6 C py 195 1.467627 9 H s
205 -1.466294 10 H s 99 1.339140 4 H s
109 -1.343932 5 H s 82 -1.183815 3 C py
54 -1.119929 2 C pz 81 -1.072395 3 C px
52 1.013424 2 C px 22 -0.867559 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.599713D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.064397 3 C s 51 -2.260878 2 C s
129 -2.265099 6 C s 195 1.954787 9 H s
205 1.959798 10 H s 99 -1.415416 4 H s
109 -1.411760 5 H s 215 -0.835479 11 H s
53 -0.831221 2 C py 185 -0.831395 8 H s
Vector 37 Occ=0.000000D+00 E=-8.224680D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.078005 3 C s 51 -10.297139 2 C s
129 -10.294818 6 C s 82 -2.983675 3 C py
130 2.875291 6 C px 52 -2.241338 2 C px
81 2.175891 3 C px 53 -2.125128 2 C py
76 2.068615 3 C s 83 -1.915905 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.501544D-02
MO Center= -8.6D-02, 1.2D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.421411 8 H s 215 -2.425809 11 H s
195 -1.318964 9 H s 205 1.320175 10 H s
99 1.258372 4 H s 109 -1.261374 5 H s
132 -1.062332 6 C pz 54 -1.018788 2 C pz
22 -0.697323 1 Cl s 166 0.684709 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.077635D-02
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.103079 2 C s 129 -5.067742 6 C s
130 2.758421 6 C px 53 2.269080 2 C py
52 1.935408 2 C px 83 1.878174 3 C pz
99 1.624051 4 H s 109 -1.624536 5 H s
22 -1.391520 1 Cl s 166 1.387300 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038419D-02
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.346802 3 C s 22 -2.597573 1 Cl s
166 -2.605195 7 Cl s 51 1.674867 2 C s
129 1.681629 6 C s 54 -1.616391 2 C pz
82 -1.521706 3 C py 131 -1.375209 6 C py
25 -1.198914 1 Cl pz 81 1.119343 3 C px
Vector 41 Occ=0.000000D+00 E=-4.053960D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.674396 2 C s 129 -4.674032 6 C s
22 -2.655394 1 Cl s 166 2.621346 7 Cl s
99 -2.416134 4 H s 109 2.416947 5 H s
131 2.044201 6 C py 185 -2.004380 8 H s
215 2.004345 11 H s 81 -1.981411 3 C px
Vector 42 Occ=0.000000D+00 E=-3.282464D-02
MO Center= 5.5D-01, -7.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.907360 3 C s 51 -2.091253 2 C s
129 -1.990628 6 C s 166 -1.631852 7 Cl s
22 -1.603537 1 Cl s 25 -1.356108 1 Cl pz
167 1.320109 7 Cl px 195 0.980271 9 H s
205 0.976143 10 H s 131 -0.778804 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761643D-02
MO Center= -2.1D-01, 2.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.653442 3 C s 51 -8.801454 2 C s
129 -8.612403 6 C s 130 3.587529 6 C px
82 -2.547265 3 C py 54 -2.326110 2 C pz
52 -2.171176 2 C px 53 -2.053639 2 C py
81 1.808321 3 C px 76 1.740403 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635285D-02
MO Center= 3.7D-01, -4.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.460910 6 C s 51 10.275254 2 C s
81 4.643107 3 C px 130 3.410423 6 C px
53 3.291526 2 C py 83 2.252242 3 C pz
82 1.885548 3 C py 54 1.649127 2 C pz
25 -1.335507 1 Cl pz 167 -1.208296 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.441804D-02
MO Center= -7.8D-01, 1.1D+00, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.944092 3 C s 51 -2.980790 2 C s
129 -2.970970 6 C s 76 -1.690212 3 C s
166 1.557609 7 Cl s 22 1.542265 1 Cl s
82 -1.530888 3 C py 99 -1.244305 4 H s
131 1.246056 6 C py 109 -1.226556 5 H s
Vector 46 Occ=0.000000D+00 E=-9.904561D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.423796 2 C s 129 -3.180868 6 C s
53 2.220062 2 C py 132 -1.918158 6 C pz
22 -1.794007 1 Cl s 166 1.789049 7 Cl s
131 1.614089 6 C py 54 -1.530452 2 C pz
83 1.460070 3 C pz 130 1.287264 6 C px
Vector 47 Occ=0.000000D+00 E=-8.968319D-03
MO Center= 6.5D-02, -8.4D-02, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.076733 2 C s 129 -2.743271 6 C s
81 1.907399 3 C px 53 1.876837 2 C py
132 -1.785191 6 C pz 169 1.402833 7 Cl pz
24 -1.298583 1 Cl py 82 1.295148 3 C py
22 -1.022425 1 Cl s 166 1.005219 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.858639D-03
MO Center= 7.5D-02, -9.8D-02, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.219348 3 C s 129 -9.450702 6 C s
51 -9.345380 2 C s 82 -1.925706 3 C py
205 1.790929 10 H s 195 1.765700 9 H s
81 1.459894 3 C px 99 -1.246082 4 H s
83 -1.216779 3 C pz 109 -1.220298 5 H s
Vector 49 Occ=0.000000D+00 E= 7.766666D-03
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.044646 2 C s 129 -13.068654 6 C s
83 3.896252 3 C pz 81 3.394039 3 C px
22 -3.077806 1 Cl s 166 3.069696 7 Cl s
195 -2.871295 9 H s 205 2.879972 10 H s
99 2.762846 4 H s 109 -2.766993 5 H s
Vector 50 Occ=0.000000D+00 E= 9.924907D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.190013 2 C s 129 11.192419 6 C s
80 -8.274885 3 C s 82 3.497268 3 C py
81 -2.555515 3 C px 132 -2.504535 6 C pz
215 -2.341331 11 H s 185 -2.323051 8 H s
83 2.267888 3 C pz 195 -2.012901 9 H s
Vector 51 Occ=0.000000D+00 E= 1.349053D-02
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.550027 2 C s 129 -20.513999 6 C s
52 8.646397 2 C px 22 -7.892670 1 Cl s
166 7.887024 7 Cl s 195 7.338219 9 H s
205 -7.316571 10 H s 131 7.196578 6 C py
185 -4.821532 8 H s 215 4.793664 11 H s
Vector 52 Occ=0.000000D+00 E= 1.466943D-02
MO Center= -5.9D-01, 8.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.673932 3 C s 129 -4.657024 6 C s
51 -4.503075 2 C s 185 3.984273 8 H s
215 4.003170 11 H s 99 -3.544125 4 H s
109 -3.531402 5 H s 52 -2.657891 2 C px
132 2.594692 6 C pz 205 -2.279627 10 H s
Vector 53 Occ=0.000000D+00 E= 2.736026D-02
MO Center= -1.1D+00, 1.3D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.787499 6 C s 51 -11.440253 2 C s
81 -6.714447 3 C px 99 5.608399 4 H s
109 -5.628285 5 H s 82 -5.061501 3 C py
205 -4.081356 10 H s 195 3.818530 9 H s
185 -3.755697 8 H s 53 -3.629760 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773766D-02
MO Center= 3.9D-01, -4.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.027696 2 C s 215 -4.614507 11 H s
129 3.790163 6 C s 185 -3.799259 8 H s
80 3.470318 3 C s 76 2.921398 3 C s
130 2.747839 6 C px 52 -2.293896 2 C px
23 1.977108 1 Cl px 168 -1.969528 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.913367D-02
MO Center= 8.6D-03, -1.1D-02, -6.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.925356 3 C pz 185 6.923115 8 H s
215 -6.928909 11 H s 99 5.559989 4 H s
109 -5.544439 5 H s 53 5.466171 2 C py
132 -4.366627 6 C pz 81 4.155455 3 C px
130 3.422202 6 C px 51 3.253732 2 C s
Vector 56 Occ=0.000000D+00 E= 4.014688D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.819431 3 C pz 52 -5.063410 2 C px
132 -4.653550 6 C pz 99 4.340017 4 H s
109 -4.328436 5 H s 185 3.621738 8 H s
215 -3.614143 11 H s 82 -3.534312 3 C py
129 3.385481 6 C s 51 -3.309952 2 C s
Vector 57 Occ=0.000000D+00 E= 4.625745D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.109956 3 C s 51 -14.698868 2 C s
129 -14.609854 6 C s 205 6.175511 10 H s
195 6.138370 9 H s 109 -4.595837 5 H s
99 -4.556731 4 H s 53 -4.382379 2 C py
132 -3.377971 6 C pz 166 3.376972 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.155845D-02
MO Center= 3.1D-02, -4.6D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.402533 1 Cl s 166 -10.363004 7 Cl s
54 8.251514 2 C pz 81 6.035530 3 C px
82 5.812916 3 C py 131 -5.179227 6 C py
130 4.868581 6 C px 132 4.301653 6 C pz
129 -3.560223 6 C s 51 3.460398 2 C s
Vector 59 Occ=0.000000D+00 E= 7.908170D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.856098 3 C s 129 -22.670802 6 C s
51 -22.413412 2 C s 130 9.759190 6 C px
82 -8.784952 3 C py 54 -7.648269 2 C pz
81 6.488555 3 C px 22 -5.846077 1 Cl s
53 -5.797861 2 C py 166 -5.824866 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.377702D-02
MO Center= -8.3D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.728718 6 C s 51 17.277967 2 C s
166 -15.086925 7 Cl s 22 -15.009486 1 Cl s
80 -14.012457 3 C s 131 -5.901687 6 C py
25 -4.632270 1 Cl pz 52 4.639481 2 C px
54 -3.669577 2 C pz 169 2.980714 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208889D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.680053 2 C s 129 -30.466378 6 C s
81 12.824285 3 C px 130 9.796239 6 C px
53 8.164624 2 C py 82 7.044153 3 C py
22 -6.186831 1 Cl s 166 6.125813 7 Cl s
52 5.250944 2 C px 83 3.689585 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039391D-01
MO Center= 3.5D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.293942 6 C s 51 14.686961 2 C s
52 10.247040 2 C px 131 7.701236 6 C py
195 5.793886 9 H s 205 -5.753453 10 H s
130 5.120514 6 C px 215 4.978745 11 H s
185 -4.872632 8 H s 83 4.775271 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099774D-01
MO Center= -4.6D-02, 6.9D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.965173 2 C s 129 32.796137 6 C s
80 -29.097551 3 C s 22 -11.226575 1 Cl s
166 -11.263553 7 Cl s 76 -7.344093 3 C s
185 -4.245008 8 H s 215 -4.189246 11 H s
184 -3.776878 8 H s 214 -3.742864 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489864D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.584866 2 C s 129 -56.305323 6 C s
22 -20.281238 1 Cl s 166 20.351376 7 Cl s
81 9.976587 3 C px 52 8.365346 2 C px
131 8.347077 6 C py 130 6.483940 6 C px
53 5.797247 2 C py 25 -5.001152 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664517D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.061988 3 C s 22 -10.782233 1 Cl s
166 -10.594325 7 Cl s 129 -10.337712 6 C s
51 -9.801788 2 C s 82 -5.942508 3 C py
54 -5.452578 2 C pz 98 -5.151141 4 H s
108 -5.120997 5 H s 81 4.434119 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964171D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.630830 3 C s 51 4.951220 2 C s
129 4.829898 6 C s 80 -3.551498 3 C s
72 -3.098633 3 C s 82 2.482111 3 C py
98 -1.909426 4 H s 108 -1.904639 5 H s
81 -1.791640 3 C px 47 -1.737347 2 C s
Vector 67 Occ=0.000000D+00 E= 2.078199D-01
MO Center= 1.8D-02, -2.2D-02, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.046453 3 C s 166 -2.949861 7 Cl s
22 -2.875328 1 Cl s 54 -1.785123 2 C pz
82 -1.725009 3 C py 125 -1.409098 6 C s
47 -1.381154 2 C s 81 1.233312 3 C px
130 1.180361 6 C px 83 -1.131474 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270550D-01
MO Center= -2.5D-02, 4.4D-02, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.650590 2 C s 125 -5.608743 6 C s
150 2.582103 7 Cl s 6 -2.557916 1 Cl s
52 -2.219471 2 C px 43 -1.869288 2 C s
121 1.856859 6 C s 81 1.718562 3 C px
131 -1.559011 6 C py 21 -1.465249 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362607D-01
MO Center= -8.4D-02, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.199128 2 C s 129 18.423705 6 C s
22 -10.286537 1 Cl s 166 -10.269891 7 Cl s
214 -4.042881 11 H s 184 -4.011136 8 H s
25 -3.524143 1 Cl pz 131 -3.104050 6 C py
98 -2.894451 4 H s 185 -2.791385 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377761D-01
MO Center= -1.8D-01, 2.0D-01, 8.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.203373 6 C s 51 -7.095801 2 C s
82 -5.192343 3 C py 83 4.367400 3 C pz
109 -3.693096 5 H s 99 3.644857 4 H s
81 -3.402213 3 C px 108 -2.853144 5 H s
54 -2.822168 2 C pz 130 -2.658268 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379840D-01
MO Center= -3.9D-02, 7.5D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.705991 3 C s 51 -6.823613 2 C s
129 -6.503637 6 C s 76 4.757734 3 C s
47 -4.592132 2 C s 125 -4.591170 6 C s
52 4.482036 2 C px 131 -3.759352 6 C py
205 3.533441 10 H s 195 3.498209 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399976D-01
MO Center= 5.6D-02, -8.3D-02, -5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.504413 2 C px 131 5.332213 6 C py
195 4.338868 9 H s 205 -4.309635 10 H s
51 3.462473 2 C s 83 3.345182 3 C pz
129 -3.240653 6 C s 130 2.904464 6 C px
82 -2.516595 3 C py 132 2.281166 6 C pz
Vector 73 Occ=0.000000D+00 E= 2.620202D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.348146 6 C s 51 7.218081 2 C s
132 5.548059 6 C pz 52 5.305841 2 C px
83 -5.161176 3 C pz 185 -5.014650 8 H s
215 5.038321 11 H s 125 -3.481726 6 C s
47 3.453774 2 C s 53 -3.410187 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710411D-01
MO Center= 2.9D-02, -3.5D-02, -1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.875693 3 C s 51 -12.980028 2 C s
129 -13.024182 6 C s 76 -8.000217 3 C s
47 6.436835 2 C s 125 6.438309 6 C s
130 3.363840 6 C px 82 -2.375835 3 C py
53 -2.240089 2 C py 52 -2.192078 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819414D-01
MO Center= 4.6D-02, -5.9D-02, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.311931 2 C s 129 -11.330199 6 C s
83 -5.643731 3 C pz 99 -4.797885 4 H s
109 4.789019 5 H s 52 4.680695 2 C px
82 4.460130 3 C py 22 -4.044747 1 Cl s
166 4.019458 7 Cl s 185 -3.752537 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882957D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.761003 3 C s 129 -4.632678 6 C s
51 -4.526799 2 C s 76 -3.257041 3 C s
82 -2.402822 3 C py 81 1.773764 3 C px
6 -1.729593 1 Cl s 150 -1.719707 7 Cl s
83 -1.583803 3 C pz 22 -1.526610 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024666D-01
MO Center= 3.4D-03, -3.1D-03, -4.5D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.830386 2 C s 129 -19.853771 6 C s
81 5.005576 3 C px 22 -4.433550 1 Cl s
166 4.449663 7 Cl s 52 4.075769 2 C px
130 3.810263 6 C px 82 3.052007 3 C py
184 -2.286881 8 H s 214 2.294512 11 H s
Vector 78 Occ=0.000000D+00 E= 3.140618D-01
MO Center= 2.9D-02, -3.5D-02, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.953919 3 C s 51 -8.823719 2 C s
129 -8.825825 6 C s 47 -4.802402 2 C s
125 -4.812373 6 C s 76 -3.055337 3 C s
130 2.286016 6 C px 53 -1.818608 2 C py
82 -1.792789 3 C py 164 1.682167 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189505D-01
MO Center= -1.3D-01, 1.7D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.379806 2 C s 129 -4.287413 6 C s
52 2.999230 2 C px 205 -2.251342 10 H s
195 2.218304 9 H s 131 2.012556 6 C py
215 1.970322 11 H s 185 -1.959977 8 H s
130 1.785911 6 C px 132 1.461089 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329368D-01
MO Center= 1.8D-02, -2.6D-02, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.909710 1 Cl s 166 8.890383 7 Cl s
80 -6.228761 3 C s 131 4.525437 6 C py
51 -4.300476 2 C s 129 -4.268156 6 C s
52 -4.147237 2 C px 195 -2.828007 9 H s
205 -2.835947 10 H s 184 2.504010 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356834D-01
MO Center= 3.0D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.410678 2 C s 129 -3.371862 6 C s
166 2.047785 7 Cl s 52 -2.016291 2 C px
22 -1.957732 1 Cl s 195 -1.954444 9 H s
205 1.907396 10 H s 82 1.822764 3 C py
131 -1.756166 6 C py 50 -1.498351 2 C pz
Vector 82 Occ=0.000000D+00 E= 3.427442D-01
MO Center= -2.0D-01, 2.9D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.776115 3 C s 51 -13.168737 2 C s
129 -13.169456 6 C s 166 4.417761 7 Cl s
22 4.288001 1 Cl s 130 2.683930 6 C px
53 -2.001301 2 C py 52 -1.849684 2 C px
167 -1.642597 7 Cl px 109 -1.625855 5 H s
Vector 83 Occ=0.000000D+00 E= 3.463964D-01
MO Center= -2.2D-01, 2.9D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.882785 6 C s 47 6.843482 2 C s
22 -5.181606 1 Cl s 166 5.065202 7 Cl s
82 -4.416886 3 C py 81 -4.045384 3 C px
131 3.437217 6 C py 54 -3.025475 2 C pz
99 2.972894 4 H s 109 -2.930640 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899651D-01
MO Center= -4.3D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.102155 3 C s 129 -6.510450 6 C s
51 -6.387888 2 C s 76 3.812817 3 C s
22 -3.659508 1 Cl s 166 -3.646502 7 Cl s
47 2.844996 2 C s 205 2.794296 10 H s
195 2.747551 9 H s 125 2.701441 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930576D-01
MO Center= -5.1D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.245527 6 C s 47 7.141321 2 C s
51 4.298131 2 C s 129 -4.128896 6 C s
204 3.746838 10 H s 194 -3.703249 9 H s
132 -2.587663 6 C pz 6 -2.339515 1 Cl s
150 2.310014 7 Cl s 52 -2.162839 2 C px
Vector 86 Occ=0.000000D+00 E= 3.973485D-01
MO Center= -8.2D-03, 1.0D-02, 6.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.013411 3 C s 129 -9.716715 6 C s
51 -9.659844 2 C s 47 -6.634202 2 C s
125 -6.636857 6 C s 76 4.794498 3 C s
130 3.491648 6 C px 53 -3.030062 2 C py
185 -2.925883 8 H s 215 -2.934196 11 H s
Vector 87 Occ=0.000000D+00 E= 4.038019D-01
MO Center= -8.6D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.129403 1 Cl s 166 -5.114535 7 Cl s
131 -3.971924 6 C py 47 -3.692439 2 C s
125 3.664678 6 C s 6 -3.345273 1 Cl s
150 3.329683 7 Cl s 52 -2.904614 2 C px
54 2.742922 2 C pz 194 -2.634985 9 H s
Vector 88 Occ=0.000000D+00 E= 4.091494D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.732838 3 C s 47 -3.266460 2 C s
125 -3.253976 6 C s 76 -2.815316 3 C s
78 -2.633164 3 C py 99 -2.634521 4 H s
109 -2.625775 5 H s 77 1.922608 3 C px
214 1.785660 11 H s 184 1.771537 8 H s
Vector 89 Occ=0.000000D+00 E= 4.290920D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.030119 2 C s 129 -6.033863 6 C s
131 4.920413 6 C py 52 4.872871 2 C px
82 -4.246972 3 C py 98 4.011162 4 H s
108 -4.025399 5 H s 83 3.281990 3 C pz
79 3.013238 3 C pz 81 -2.930958 3 C px
Vector 90 Occ=0.000000D+00 E= 4.339088D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.099714 1 Cl s 166 8.121540 7 Cl s
80 -8.039696 3 C s 47 7.399943 2 C s
125 7.365524 6 C s 6 -5.188587 1 Cl s
150 -5.153877 7 Cl s 82 3.091654 3 C py
54 2.996649 2 C pz 194 -2.913218 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402348D-01
MO Center= 5.3D-02, -7.0D-02, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.580023 2 C s 129 15.647011 6 C s
80 -14.419541 3 C s 47 4.653998 2 C s
125 4.618344 6 C s 150 -4.521761 7 Cl s
6 -4.479202 1 Cl s 76 -3.955054 3 C s
184 -3.238520 8 H s 214 -3.247400 11 H s
Vector 92 Occ=0.000000D+00 E= 4.693049D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.021656 2 C s 125 -7.043218 6 C s
77 5.164504 3 C px 6 5.067652 1 Cl s
150 -5.061288 7 Cl s 22 -4.721807 1 Cl s
166 4.742154 7 Cl s 83 -4.403923 3 C pz
130 -4.386083 6 C px 126 3.590237 6 C px
Vector 93 Occ=0.000000D+00 E= 4.811555D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.913442 3 C s 76 19.395426 3 C s
51 -17.229196 2 C s 129 -16.207924 6 C s
47 -8.319777 2 C s 125 -7.973897 6 C s
108 -6.750072 5 H s 98 -6.676830 4 H s
82 -4.177308 3 C py 72 -4.087803 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865436D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.911651 6 C s 51 35.443126 2 C s
22 -10.012851 1 Cl s 166 9.863218 7 Cl s
125 -9.671278 6 C s 47 9.425146 2 C s
52 8.207471 2 C px 184 -6.690320 8 H s
214 6.668721 11 H s 130 5.706330 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164319D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.457192 7 Cl s 22 11.369401 1 Cl s
80 -10.811397 3 C s 129 -10.860553 6 C s
51 -10.603476 2 C s 54 3.947237 2 C pz
131 3.732953 6 C py 214 3.465691 11 H s
184 3.439029 8 H s 6 -3.082117 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.277201D-01
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.701861 2 C s 129 -19.508079 6 C s
47 -10.395568 2 C s 125 10.417975 6 C s
22 -5.431513 1 Cl s 166 5.395873 7 Cl s
81 4.933063 3 C px 77 -4.228427 3 C px
130 3.736066 6 C px 52 3.184741 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511135D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.043681 3 C s 129 3.315617 6 C s
51 3.242986 2 C s 126 2.810956 6 C px
125 -2.642502 6 C s 47 -2.618620 2 C s
80 -2.268032 3 C s 150 -2.146008 7 Cl s
6 -2.120423 1 Cl s 50 -1.960240 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593348D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.259493 6 C s 51 18.011358 2 C s
22 -8.055866 1 Cl s 166 8.031888 7 Cl s
81 3.329633 3 C px 79 -2.730532 3 C pz
6 2.555481 1 Cl s 150 -2.559315 7 Cl s
83 2.516663 3 C pz 53 2.408544 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749475D-01
MO Center= -8.7D-02, 1.4D-01, 9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.771376 3 C s 51 -17.940687 2 C s
129 -17.749083 6 C s 76 -10.517953 3 C s
125 3.480544 6 C s 47 3.427167 2 C s
82 -3.403940 3 C py 130 3.266538 6 C px
81 2.465129 3 C px 72 2.412810 3 C s
Vector 100 Occ=0.000000D+00 E= 5.987513D-01
MO Center= -3.3D-02, 3.8D-02, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.275036 2 C s 129 -4.091256 6 C s
47 -3.420172 2 C s 125 3.377581 6 C s
79 -2.053744 3 C pz 52 1.868211 2 C px
131 1.476342 6 C py 43 1.288970 2 C s
121 -1.284888 6 C s 48 -1.265787 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287830D-01
MO Center= -2.1D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.492309 2 C s 129 -5.445925 6 C s
47 -2.661939 2 C s 125 2.591535 6 C s
48 -2.039173 2 C px 43 1.464315 2 C s
121 -1.449088 6 C s 52 1.385310 2 C px
127 -1.380263 6 C py 150 1.347401 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429324D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.111565 3 C s 47 -9.313663 2 C s
125 -9.337396 6 C s 51 7.716843 2 C s
129 7.733844 6 C s 80 -6.600107 3 C s
6 3.867133 1 Cl s 150 3.863084 7 Cl s
72 -3.512232 3 C s 22 -3.393864 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855482D-01
MO Center= 4.5D-02, -6.5D-02, -4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.479233 2 C s 129 -11.472196 6 C s
47 -10.164059 2 C s 125 10.157439 6 C s
6 6.600394 1 Cl s 150 -6.566284 7 Cl s
22 -4.238268 1 Cl s 166 4.237944 7 Cl s
43 2.583409 2 C s 121 -2.580509 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059454D-01
MO Center= 3.4D-02, -4.1D-02, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.576372 3 C s 150 -6.681701 7 Cl s
6 -6.647413 1 Cl s 72 -4.872991 3 C s
129 -4.574828 6 C s 51 -4.531102 2 C s
47 -4.259829 2 C s 125 -4.212529 6 C s
166 3.563089 7 Cl s 22 3.543278 1 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876249D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.626789 6 C s 47 5.582242 2 C s
6 -4.712298 1 Cl s 150 4.707645 7 Cl s
83 -3.103132 3 C pz 126 2.217685 6 C px
82 2.195703 3 C py 48 2.131381 2 C px
49 2.102463 2 C py 127 1.988768 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108650D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.415854 3 C s 47 -6.176596 2 C s
125 -6.058818 6 C s 78 -2.536864 3 C py
126 2.201758 6 C px 77 1.854257 3 C px
79 -1.640579 3 C pz 6 1.614295 1 Cl s
52 1.621512 2 C px 150 1.517497 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.391054D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.976224 6 C s 51 5.942306 2 C s
125 -5.817747 6 C s 47 5.749108 2 C s
6 -3.527167 1 Cl s 150 3.518735 7 Cl s
52 2.722796 2 C px 184 -1.889451 8 H s
214 1.892122 11 H s 43 -1.713936 2 C s
Vector 108 Occ=0.000000D+00 E= 8.459438D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.183818 3 C s 125 -5.384165 6 C s
47 -5.317283 2 C s 150 2.742257 7 Cl s
6 2.690290 1 Cl s 51 2.400375 2 C s
72 -2.377319 3 C s 129 2.291895 6 C s
78 -2.267950 3 C py 48 -2.185258 2 C px
Vector 109 Occ=0.000000D+00 E= 8.711887D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.735878 2 C px 127 3.574687 6 C py
125 -3.153667 6 C s 47 3.129221 2 C s
51 2.765911 2 C s 129 -2.779560 6 C s
77 -2.284750 3 C px 193 2.240218 9 H s
203 -2.244952 10 H s 78 -2.196983 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913724D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.556708 3 C s 47 -3.557542 2 C s
125 -3.571134 6 C s 76 3.172772 3 C s
51 -2.707056 2 C s 129 -2.651148 6 C s
49 1.923125 2 C py 128 1.909365 6 C pz
72 -1.570705 3 C s 22 -1.414988 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.529225D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.843188 1 Cl s 150 3.851184 7 Cl s
125 -3.824781 6 C s 47 -3.803610 2 C s
128 -2.464381 6 C pz 50 2.087109 2 C pz
121 1.416409 6 C s 43 1.408387 2 C s
78 1.371309 3 C py 61 1.362348 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.689996D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.741402 6 C py 47 3.483173 2 C s
125 -3.447496 6 C s 48 3.024547 2 C px
51 2.764280 2 C s 129 -2.775241 6 C s
6 -2.727719 1 Cl s 150 2.707798 7 Cl s
77 -2.243433 3 C px 78 -2.220049 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903413D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.795994 6 C s 51 2.776926 2 C s
77 2.430775 3 C px 128 2.123950 6 C pz
22 -1.960908 1 Cl s 166 1.958921 7 Cl s
78 1.807726 3 C py 50 1.608850 2 C pz
183 -1.612910 8 H s 213 1.609921 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000430D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.927933 6 C s 51 7.870279 2 C s
79 -5.928134 3 C pz 128 4.156353 6 C pz
78 3.576950 3 C py 49 -2.707909 2 C py
50 2.628916 2 C pz 81 2.596378 3 C px
98 -2.559297 4 H s 47 2.527419 2 C s
Vector 115 Occ=0.000000D+00 E= 1.006804D+00
MO Center= -2.9D-01, 3.9D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.370366 3 C s 125 4.634827 6 C s
47 4.573430 2 C s 6 -3.503891 1 Cl s
150 -3.521085 7 Cl s 76 -1.960989 3 C s
121 -1.827398 6 C s 61 -1.807394 2 C dxx
43 -1.796645 2 C s 51 -1.535496 2 C s
Vector 116 Occ=0.000000D+00 E= 1.018030D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.992981 2 C s 129 5.990189 6 C s
76 -5.926244 3 C s 80 -5.487102 3 C s
47 5.127105 2 C s 125 5.096535 6 C s
78 2.459211 3 C py 48 2.178238 2 C px
22 -2.156697 1 Cl s 166 -2.155739 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078184D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.224097 6 C s 47 6.174662 2 C s
80 -4.114276 3 C s 76 -3.886979 3 C s
126 -2.935959 6 C px 50 2.904433 2 C pz
22 2.209995 1 Cl s 166 2.193121 7 Cl s
72 -1.859276 3 C s 61 -1.733389 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083894D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.585371 2 C s 125 -6.579637 6 C s
77 2.628700 3 C px 51 2.408373 2 C s
129 -2.399018 6 C s 126 2.344259 6 C px
65 2.233794 2 C dyz 131 2.080042 6 C py
48 2.001389 2 C px 52 1.960312 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102038D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.571537 2 C s 125 -7.543704 6 C s
43 -3.051805 2 C s 121 3.048876 6 C s
131 2.592413 6 C py 48 2.559156 2 C px
64 -2.531999 2 C dyy 52 2.392421 2 C px
126 2.165466 6 C px 194 2.109993 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116438D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.723100 3 C s 126 3.446462 6 C px
95 2.938780 3 C dzz 22 -2.643537 1 Cl s
166 -2.649117 7 Cl s 49 -2.578232 2 C py
93 2.264364 3 C dyy 90 2.179525 3 C dxx
50 -2.026002 2 C pz 97 -1.736911 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121889D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.786346 3 C s 78 -3.208095 3 C py
76 2.764747 3 C s 77 2.334916 3 C px
63 -2.265243 2 C dxz 79 -2.074012 3 C pz
139 -1.927936 6 C dxx 43 -1.917086 2 C s
121 -1.901538 6 C s 150 -1.883809 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143592D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.884746 2 C s 129 -7.853124 6 C s
6 -3.488839 1 Cl s 150 3.480418 7 Cl s
126 -3.345129 6 C px 50 -2.894830 2 C pz
49 -1.977090 2 C py 130 1.938988 6 C px
83 1.864686 3 C pz 79 -1.755004 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.200013D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.670363 2 C s 129 -5.561013 6 C s
79 -2.382658 3 C pz 125 -1.998828 6 C s
47 1.745732 2 C s 77 -1.590654 3 C px
81 1.504701 3 C px 48 1.468196 2 C px
203 -1.378550 10 H s 126 1.355344 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206705D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.772258 3 C s 47 5.360198 2 C s
125 5.270014 6 C s 129 -3.889130 6 C s
51 -3.741979 2 C s 61 -3.577561 2 C dxx
43 -3.385699 2 C s 121 -3.311163 6 C s
139 -3.202411 6 C dxx 94 2.894058 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214480D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.092531 6 C s 51 5.015017 2 C s
77 3.543282 3 C px 48 2.346090 2 C px
6 -2.224966 1 Cl s 150 2.216981 7 Cl s
126 2.190446 6 C px 63 2.172881 2 C dxz
47 1.896906 2 C s 139 -1.850060 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277541D+00
MO Center= -6.1D-01, 9.7D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.304827 6 C s 98 3.093343 4 H s
47 -2.738772 2 C s 108 -2.596464 5 H s
82 -2.356390 3 C py 81 -2.207043 3 C px
121 -1.984158 6 C s 79 1.971672 3 C pz
139 -1.762116 6 C dxx 150 -1.716685 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278042D+00
MO Center= -5.5D-01, 6.3D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.893064 3 C s 76 3.159876 3 C s
47 -2.877679 2 C s 108 -2.696499 5 H s
126 2.291819 6 C px 125 -2.223896 6 C s
22 -2.108620 1 Cl s 98 -2.086127 4 H s
166 -1.992115 7 Cl s 140 1.893695 6 C dxy
Vector 128 Occ=0.000000D+00 E= 1.282977D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.236926 6 C s 51 5.180978 2 C s
214 -3.027851 11 H s 184 -3.011426 8 H s
183 -2.431911 8 H s 213 -2.442012 11 H s
166 -2.148952 7 Cl s 22 -2.113277 1 Cl s
128 -1.913457 6 C pz 190 -1.870732 8 H py
Vector 129 Occ=0.000000D+00 E= 1.319333D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.226206 6 C s 51 13.844992 2 C s
47 -9.600772 2 C s 125 9.625640 6 C s
52 4.064437 2 C px 166 3.702836 7 Cl s
130 3.667525 6 C px 121 -3.566455 6 C s
144 -3.536400 6 C dzz 22 -3.495100 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.320316D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.887705 3 C s 51 -14.424283 2 C s
129 -12.937702 6 C s 72 3.324358 3 C s
43 -2.682902 2 C s 76 -2.432013 3 C s
121 -2.333757 6 C s 93 2.247748 3 C dyy
22 2.156592 1 Cl s 82 -2.056354 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350299D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.403890 2 C s 129 -8.437621 6 C s
47 6.565567 2 C s 125 -6.569324 6 C s
166 3.155727 7 Cl s 22 -3.138851 1 Cl s
97 2.951630 4 H s 107 -2.947792 5 H s
79 2.163903 3 C pz 204 2.079687 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377719D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.989339 3 C s 47 -12.472925 2 C s
125 -12.472079 6 C s 80 8.580239 3 C s
72 -8.069553 3 C s 95 -6.231407 3 C dzz
93 -6.158240 3 C dyy 90 -5.780001 3 C dxx
51 -3.797172 2 C s 43 3.719620 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411291D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.589013 3 C s 47 3.496844 2 C s
125 3.328743 6 C s 64 -2.697268 2 C dyy
141 2.270487 6 C dxz 92 2.248707 3 C dxz
93 -2.163032 3 C dyy 94 -2.117059 3 C dyz
6 -2.003130 1 Cl s 150 -1.977501 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414796D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.633959 6 C s 51 14.549488 2 C s
22 -3.972178 1 Cl s 166 3.982238 7 Cl s
107 3.336250 5 H s 97 -3.306802 4 H s
125 -3.289416 6 C s 47 3.158399 2 C s
214 2.988450 11 H s 184 -2.942495 8 H s
Vector 135 Occ=0.000000D+00 E= 1.460060D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.484604 3 C s 76 7.925692 3 C s
51 6.539118 2 C s 129 6.452149 6 C s
95 -3.062465 3 C dzz 72 -3.006777 3 C s
64 2.821881 2 C dyy 43 2.742877 2 C s
141 -2.733803 6 C dxz 121 2.687242 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475357D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.684034 2 C s 125 -8.620034 6 C s
61 -4.247323 2 C dxx 121 3.436109 6 C s
43 -3.415868 2 C s 193 3.389994 9 H s
203 -3.404865 10 H s 142 3.096611 6 C dyy
6 2.973536 1 Cl s 150 -2.978782 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502864D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.454373 3 C s 80 -8.809745 3 C s
72 -6.407412 3 C s 125 -5.915350 6 C s
47 -5.817291 2 C s 93 -4.047299 3 C dyy
95 -3.844228 3 C dzz 78 -3.745258 3 C py
97 3.580944 4 H s 107 3.593011 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629717D+00
MO Center= 1.9D-01, -2.5D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.226719 1 Cl s 150 12.210882 7 Cl s
22 -7.797223 1 Cl s 166 -7.789469 7 Cl s
80 4.590193 3 C s 51 4.199960 2 C s
129 4.193975 6 C s 37 -3.838156 1 Cl dzz
179 -3.788509 7 Cl dyy 181 -3.765581 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657367D+00
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.793338 1 Cl s 150 -11.807976 7 Cl s
47 -5.446069 2 C s 125 5.464059 6 C s
22 -5.137902 1 Cl s 166 5.148730 7 Cl s
51 4.437596 2 C s 129 -4.422522 6 C s
37 -3.580589 1 Cl dzz 179 3.555509 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126655D+00
MO Center= 1.8D-01, -2.5D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.537513 1 Cl py 14 -1.361276 1 Cl py
125 -1.290794 6 C s 47 1.284272 2 C s
185 1.167949 8 H s 215 -1.166387 11 H s
160 1.131088 7 Cl px 162 -1.031946 7 Cl pz
20 -0.987939 1 Cl py 157 -0.989068 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.134486D+00
MO Center= 2.0D-01, -2.6D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.440884 1 Cl py 76 -1.439793 3 C s
14 -1.267874 1 Cl py 162 1.239103 7 Cl pz
159 -1.078772 7 Cl pz 20 -0.855365 1 Cl py
91 -0.829390 3 C dxy 160 -0.818415 7 Cl px
165 -0.764829 7 Cl pz 157 0.729805 7 Cl px
Vector 142 Occ=0.000000D+00 E= 2.161433D+00
MO Center= 1.9D-01, -2.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.314494 3 C s 166 -2.632051 7 Cl s
22 -2.593447 1 Cl s 76 -1.456616 3 C s
54 -1.297214 2 C pz 82 -1.088797 3 C py
16 1.080627 1 Cl px 160 -1.078247 7 Cl px
13 -0.944302 1 Cl px 157 0.933208 7 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167060D+00
MO Center= 2.3D-01, -3.0D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.709088 2 C s 129 -2.722021 6 C s
16 -1.515900 1 Cl px 13 1.311204 1 Cl px
161 -1.193640 7 Cl py 185 -1.162643 8 H s
215 1.154109 11 H s 22 -1.144353 1 Cl s
166 1.097329 7 Cl s 158 1.031837 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193241D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.322269 3 C s 51 -2.090684 2 C s
129 -2.098445 6 C s 125 -1.134731 6 C s
47 -1.112737 2 C s 166 -0.984890 7 Cl s
22 -0.979638 1 Cl s 16 0.955667 1 Cl px
172 0.817654 7 Cl dxz 195 0.814581 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213993D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.165978 2 C s 129 -2.146425 6 C s
83 -1.329220 3 C pz 82 1.214740 3 C py
125 1.112018 6 C s 47 -1.105087 2 C s
99 -0.913923 4 H s 109 0.915094 5 H s
98 -0.875430 4 H s 108 0.875978 5 H s
Vector 146 Occ=0.000000D+00 E= 2.241731D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.568132 3 C s 80 3.133508 3 C s
125 -2.418590 6 C s 47 -2.397709 2 C s
72 -1.424321 3 C s 18 -1.368555 1 Cl pz
161 -1.227835 7 Cl py 93 -1.020373 3 C dyy
15 0.997659 1 Cl pz 90 -0.980035 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242049D+00
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.705551 2 C s 125 -2.704230 6 C s
6 -1.130551 1 Cl s 150 1.124127 7 Cl s
43 -0.992630 2 C s 121 0.987684 6 C s
171 0.892269 7 Cl dxy 27 -0.885201 1 Cl dxy
172 0.830832 7 Cl dxz 61 -0.809287 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258637D+00
MO Center= 2.2D-01, -3.0D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.559556 3 C s 76 7.189589 3 C s
51 -3.939476 2 C s 129 -3.944966 6 C s
47 -3.635428 2 C s 125 -3.606644 6 C s
72 -1.942152 3 C s 126 1.271551 6 C px
27 1.246683 1 Cl dxy 93 -1.063748 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292832D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.027162 2 C s 129 -3.011594 6 C s
22 -1.739639 1 Cl s 166 1.733422 7 Cl s
18 1.358800 1 Cl pz 131 1.310951 6 C py
52 1.070748 2 C px 15 -0.994165 1 Cl pz
174 0.872159 7 Cl dyz 161 -0.828197 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323744D+00
MO Center= 1.0D-01, -1.4D-01, -8.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.509556 6 C s 51 2.489166 2 C s
83 -1.174429 3 C pz 82 1.154875 3 C py
125 1.129384 6 C s 47 -1.122959 2 C s
99 -0.951481 4 H s 109 0.952681 5 H s
30 0.922000 1 Cl dyz 183 0.851847 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365669D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.164008 6 C s 51 3.107964 2 C s
52 1.993830 2 C px 132 1.407680 6 C pz
131 1.264400 6 C py 185 -1.086622 8 H s
215 1.090228 11 H s 214 1.047743 11 H s
184 -1.040611 8 H s 28 1.008505 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371777D+00
MO Center= 1.2D-01, -1.7D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.496544 3 C s 80 3.546714 3 C s
51 -3.015545 2 C s 129 -2.983309 6 C s
72 -2.265586 3 C s 47 -1.958622 2 C s
125 -1.948134 6 C s 78 -1.637713 3 C py
95 -1.419816 3 C dzz 93 -1.300602 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.413962D+00
MO Center= 5.5D-02, -7.1D-02, -4.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.688152 3 C s 51 -3.370447 2 C s
129 -3.350411 6 C s 76 -2.115241 3 C s
125 1.678152 6 C s 47 1.657214 2 C s
6 -1.227026 1 Cl s 150 -1.226735 7 Cl s
34 -1.056636 1 Cl dxz 28 1.040346 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533489D+00
MO Center= 2.7D-02, -5.6D-02, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.247883 1 Cl s 150 -4.182470 7 Cl s
51 -3.047585 2 C s 129 2.996169 6 C s
47 -2.874529 2 C s 125 2.847861 6 C s
50 1.840787 2 C pz 185 1.424826 8 H s
127 -1.414151 6 C py 215 -1.420400 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547887D+00
MO Center= 1.3D-01, -1.5D-01, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.649655 7 Cl s 6 4.579401 1 Cl s
76 -3.743659 3 C s 129 -2.757040 6 C s
51 -2.706795 2 C s 50 1.780980 2 C pz
22 1.391341 1 Cl s 166 1.397218 7 Cl s
127 1.375162 6 C py 32 -1.242200 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594949D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.477866 2 C s 125 -4.472327 6 C s
6 -2.823229 1 Cl s 150 2.807637 7 Cl s
213 2.364911 11 H s 183 -2.347762 8 H s
78 1.461766 3 C py 79 -1.364475 3 C pz
193 -1.247938 9 H s 107 1.183792 5 H s
Vector 157 Occ=0.000000D+00 E= 2.608983D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.746611 3 C s 203 3.096427 10 H s
193 3.072918 9 H s 80 -2.093084 3 C s
48 1.378666 2 C px 125 -1.197797 6 C s
72 -1.145863 3 C s 199 1.119170 9 H px
47 -1.092783 2 C s 52 -1.058433 2 C px
Vector 158 Occ=0.000000D+00 E= 2.662930D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.340321 3 C s 51 -5.634730 2 C s
129 -5.625589 6 C s 76 -4.772237 3 C s
97 3.108369 4 H s 107 3.110467 5 H s
47 2.938883 2 C s 125 2.948495 6 C s
183 -2.501428 8 H s 213 -2.501396 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715154D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.627164 2 C s 129 -6.622617 6 C s
193 2.716017 9 H s 203 -2.701337 10 H s
125 -2.660342 6 C s 47 2.620714 2 C s
48 2.319635 2 C px 107 2.300692 5 H s
97 -2.288672 4 H s 22 -2.013331 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773962D+00
MO Center= -4.1D-01, 6.0D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.658763 6 C s 51 2.383283 2 C s
47 -2.154932 2 C s 183 2.042604 8 H s
125 -1.939130 6 C s 213 1.940109 11 H s
97 1.369379 4 H s 107 1.311470 5 H s
203 1.288957 10 H s 78 -1.250213 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776231D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.828735 2 C s 129 -2.636724 6 C s
125 -2.300189 6 C s 47 2.128024 2 C s
6 -1.992969 1 Cl s 150 1.991641 7 Cl s
79 -1.365512 3 C pz 48 1.254526 2 C px
213 1.220982 11 H s 183 -1.070985 8 H s
Vector 162 Occ=0.000000D+00 E= 2.798039D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.335126 2 C s 129 -3.322927 6 C s
193 3.125461 9 H s 203 -3.128718 10 H s
48 2.998604 2 C px 97 2.610058 4 H s
107 -2.587890 5 H s 127 2.510308 6 C py
47 2.447834 2 C s 125 -2.453632 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904729D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.315391 3 C s 193 -2.068979 9 H s
203 -2.073124 10 H s 47 2.012691 2 C s
125 2.011312 6 C s 51 -1.604496 2 C s
129 -1.608705 6 C s 213 -0.791152 11 H s
183 -0.778502 8 H s 98 -0.671107 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066760D+00
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.218184 8 H s 213 2.204999 11 H s
76 -1.780371 3 C s 128 1.207888 6 C pz
141 1.050769 6 C dxz 51 0.988438 2 C s
129 0.980393 6 C s 49 0.941846 2 C py
62 0.877848 2 C dxy 64 -0.816902 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071589D+00
MO Center= -3.6D-01, 5.2D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.087707 9 H s 203 2.097908 10 H s
107 -2.061663 5 H s 97 2.050031 4 H s
79 1.928076 3 C pz 48 -1.487117 2 C px
125 1.476425 6 C s 47 -1.450325 2 C s
128 -1.436334 6 C pz 78 -1.293267 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136245D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.058781 3 C s 125 -3.609804 6 C s
47 -3.578830 2 C s 80 3.244037 3 C s
51 -1.999993 2 C s 129 -1.972556 6 C s
78 -1.549955 3 C py 107 1.519589 5 H s
97 1.501870 4 H s 126 1.338152 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149976D+00
MO Center= -4.5D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.556994 2 C pz 47 1.470292 2 C s
125 -1.411906 6 C s 77 1.298444 3 C px
126 1.195378 6 C px 82 -1.109893 3 C py
81 -1.033033 3 C px 128 0.943212 6 C pz
78 0.928145 3 C py 131 0.928660 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176882D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.850681 6 C py 77 -1.472685 3 C px
18 -1.428002 1 Cl pz 50 -1.389978 2 C pz
79 -1.332939 3 C pz 6 -1.291905 1 Cl s
49 -1.293489 2 C py 97 -1.279063 4 H s
150 1.281375 7 Cl s 107 1.266472 5 H s
Vector 169 Occ=0.000000D+00 E= 3.198934D+00
MO Center= -2.0D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.917900 3 C s 51 -2.129912 2 C s
129 -2.130514 6 C s 50 -1.743809 2 C pz
80 1.633286 3 C s 46 -1.545287 2 C pz
18 -1.417616 1 Cl pz 124 1.230562 6 C pz
121 -1.200052 6 C s 43 -1.182762 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256153D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.141565 2 C s 125 -4.125696 6 C s
193 2.584505 9 H s 203 -2.593138 10 H s
43 -2.569031 2 C s 121 2.563933 6 C s
61 -2.144949 2 C dxx 183 1.999392 8 H s
213 -1.986134 11 H s 126 1.874464 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280219D+00
MO Center= -2.7D-01, 3.6D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.076225 3 C s 125 -2.381270 6 C s
47 -2.332485 2 C s 129 2.154667 6 C s
51 2.120710 2 C s 80 -2.036490 3 C s
78 -1.491673 3 C py 193 1.322681 9 H s
203 1.298920 10 H s 62 -1.220161 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309084D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.758472 3 C s 51 -3.020677 2 C s
129 -2.903598 6 C s 126 -1.292878 6 C px
72 -1.111527 3 C s 62 1.054878 2 C dxy
94 -1.000232 3 C dyz 48 0.965974 2 C px
90 -0.870615 3 C dxx 49 0.811596 2 C py
Vector 173 Occ=0.000000D+00 E= 3.314646D+00
MO Center= -2.4D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.389497 6 C s 51 2.217395 2 C s
47 -1.777033 2 C s 125 1.761985 6 C s
43 0.993572 2 C s 121 -0.976989 6 C s
65 -0.947785 2 C dyz 137 -0.914605 6 C dyz
140 -0.843252 6 C dxy 144 -0.846225 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351210D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.892453 2 C s 129 -3.870685 6 C s
79 -2.173622 3 C pz 49 -1.599280 2 C py
62 -1.593122 2 C dxy 183 -1.475226 8 H s
213 1.469501 11 H s 78 1.300138 3 C py
193 -1.234468 9 H s 203 1.236086 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392683D+00
MO Center= -6.6D-01, 8.9D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.726976 3 C px 51 3.517295 2 C s
129 -3.482991 6 C s 125 3.162886 6 C s
47 -3.106101 2 C s 81 1.966837 3 C px
79 -1.659281 3 C pz 78 -1.603987 3 C py
49 -1.536285 2 C py 126 -1.522216 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397471D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.568782 6 C s 51 3.549103 2 C s
183 -2.521096 8 H s 213 2.504785 11 H s
97 -1.920606 4 H s 107 1.908373 5 H s
128 1.876138 6 C pz 48 1.827200 2 C px
124 1.788309 6 C pz 193 1.582273 9 H s
Vector 177 Occ=0.000000D+00 E= 3.400370D+00
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.118580 11 H s 183 2.105688 8 H s
80 1.909635 3 C s 92 -1.661674 3 C dxz
72 -1.650344 3 C s 49 1.635641 2 C py
129 -1.639108 6 C s 107 1.543892 5 H s
128 1.522698 6 C pz 97 1.514529 4 H s
Vector 178 Occ=0.000000D+00 E= 3.414009D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.053126 3 C s 80 1.848125 3 C s
47 -1.807286 2 C s 125 -1.723704 6 C s
94 1.556576 3 C dyz 126 1.502828 6 C px
92 1.416550 3 C dxz 50 -1.135207 2 C pz
78 -1.091008 3 C py 65 -1.084422 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489281D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.588210 3 C s 72 2.528490 3 C s
97 -2.486972 4 H s 107 -2.471118 5 H s
47 -2.155079 2 C s 125 -2.143208 6 C s
126 1.908191 6 C px 92 -1.797633 3 C dxz
93 1.781674 3 C dyy 193 -1.682284 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505373D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.764802 3 C dxy 85 -1.393840 3 C dxy
80 1.279392 3 C s 63 1.240688 2 C dxz
140 1.054101 6 C dxy 92 0.948485 3 C dxz
97 0.915999 4 H s 107 0.893581 5 H s
94 -0.872605 3 C dyz 88 0.793611 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558097D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.607380 4 H s 107 -3.606291 5 H s
51 3.431406 2 C s 129 -3.434154 6 C s
75 2.410748 3 C pz 125 2.309036 6 C s
47 -2.296883 2 C s 92 -2.125646 3 C dxz
93 -1.901945 3 C dyy 79 1.831565 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581952D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.768935 2 C s 129 -2.699739 6 C s
47 -2.155408 2 C s 125 1.916779 6 C s
63 -1.634489 2 C dxz 203 -1.608295 10 H s
143 1.553622 6 C dyz 141 1.436534 6 C dxz
140 1.305907 6 C dxy 48 -1.106742 2 C px
Vector 183 Occ=0.000000D+00 E= 3.586654D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.802043 9 H s 203 2.542649 10 H s
95 -2.409812 3 C dzz 76 2.172178 3 C s
61 -2.089052 2 C dxx 94 1.958345 3 C dyz
72 -1.875183 3 C s 213 -1.866569 11 H s
183 -1.678129 8 H s 127 -1.571591 6 C py
Vector 184 Occ=0.000000D+00 E= 3.680631D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.554446 3 C s 51 -4.769480 2 C s
129 -4.737441 6 C s 98 -1.155021 4 H s
108 -1.152902 5 H s 122 -1.103728 6 C px
130 1.005459 6 C px 91 -0.983822 3 C dxy
203 0.918766 10 H s 74 0.905447 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724146D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.185510 6 C s 51 2.171168 2 C s
48 1.238326 2 C px 52 1.220833 2 C px
125 -1.139599 6 C s 47 1.130784 2 C s
128 1.099651 6 C pz 6 -0.966686 1 Cl s
79 -0.964507 3 C pz 150 0.965979 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777493D+00
MO Center= -2.5D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.228557 3 C s 129 -1.916931 6 C s
51 -1.898182 2 C s 76 1.710962 3 C s
125 -0.965915 6 C s 47 -0.942390 2 C s
57 -0.580240 2 C dxz 22 0.564898 1 Cl s
166 0.566963 7 Cl s 48 -0.563255 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785690D+00
MO Center= -3.8D-01, 5.4D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.903288 2 C s 125 -0.876004 6 C s
141 -0.675395 6 C dxz 62 0.634994 2 C dxy
129 0.631932 6 C s 51 -0.597553 2 C s
79 -0.581491 3 C pz 213 -0.521151 11 H s
183 0.516954 8 H s 64 -0.484334 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829115D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.473065 3 C s 51 -2.661254 2 C s
129 -2.671517 6 C s 76 -1.749005 3 C s
78 1.162392 3 C py 97 -1.161988 4 H s
107 -1.159174 5 H s 72 1.079319 3 C s
108 -0.959358 5 H s 98 -0.948985 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847118D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.353753 3 C pz 193 -1.227052 9 H s
203 1.227040 10 H s 98 1.063436 4 H s
79 1.047685 3 C pz 108 -1.047169 5 H s
78 -1.020649 3 C py 61 0.974840 2 C dxx
43 0.889795 2 C s 121 -0.891492 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883359D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.311831 3 C s 129 -1.993861 6 C s
51 -1.967696 2 C s 82 -0.680949 3 C py
97 -0.639666 4 H s 107 -0.629695 5 H s
128 0.606598 6 C pz 6 -0.596625 1 Cl s
150 -0.598876 7 Cl s 100 -0.570415 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924805D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.047639 2 C s 129 -3.023957 6 C s
79 -1.608200 3 C pz 49 -1.132729 2 C py
6 0.968744 1 Cl s 150 -0.964794 7 Cl s
47 -0.896939 2 C s 125 0.872987 6 C s
81 0.860833 3 C px 126 -0.842247 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951439D+00
MO Center= -3.6D-01, 4.1D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.518195 2 C s 129 -2.472107 6 C s
50 -1.173793 2 C pz 127 0.966835 6 C py
81 0.855727 3 C px 77 -0.812779 3 C px
82 0.804203 3 C py 191 0.661666 8 H pz
130 0.651925 6 C px 188 -0.618264 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955306D+00
MO Center= -2.6D-01, 4.3D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.445063 3 C s 50 -1.428190 2 C pz
80 1.280662 3 C s 72 -1.251944 3 C s
47 -1.083765 2 C s 125 -1.088788 6 C s
127 -1.010158 6 C py 6 -0.971590 1 Cl s
150 -0.975338 7 Cl s 126 0.930565 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030459D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.417293 2 C s 129 -3.418221 6 C s
22 -1.197567 1 Cl s 166 1.199527 7 Cl s
193 -1.182595 9 H s 203 1.183792 10 H s
77 -1.173249 3 C px 122 -1.038678 6 C px
209 -0.747709 10 H px 81 0.743920 3 C px
Vector 195 Occ=0.000000D+00 E= 4.053882D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.452626 3 C s 47 -2.840028 2 C s
125 -2.816794 6 C s 80 2.626117 3 C s
78 -1.403666 3 C py 72 -1.262993 3 C s
48 -1.177657 2 C px 51 -1.112235 2 C s
126 1.089981 6 C px 129 -1.064747 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089391D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.486533 2 C s 129 -4.481864 6 C s
22 -2.092886 1 Cl s 166 2.088094 7 Cl s
125 -1.679826 6 C s 47 1.670023 2 C s
6 1.141023 1 Cl s 150 -1.138048 7 Cl s
73 -1.101042 3 C px 184 -1.034506 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138927D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713554 3 C s 76 2.422581 3 C s
72 -1.364334 3 C s 78 -1.312525 3 C py
95 -1.130583 3 C dzz 47 0.954646 2 C s
77 0.956614 3 C px 125 0.953447 6 C s
126 -0.934913 6 C px 61 -0.920363 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.320856D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.652895 1 Cl s 150 5.656695 7 Cl s
51 4.106468 2 C s 129 4.110934 6 C s
22 -3.966374 1 Cl s 166 -3.968348 7 Cl s
5 2.716442 1 Cl s 149 2.718085 7 Cl s
37 -2.189278 1 Cl dzz 179 -2.131704 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399919D+00
MO Center= 1.9D-01, -2.7D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.676041 1 Cl s 150 -8.559528 7 Cl s
5 4.719879 1 Cl s 149 -4.657978 7 Cl s
32 -3.247783 1 Cl dxx 35 -3.230025 1 Cl dyy
176 3.198884 7 Cl dxx 37 -3.151787 1 Cl dzz
179 3.145406 7 Cl dyy 181 3.156928 7 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411613D+00
MO Center= 1.2D-02, 3.6D-03, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.886164 7 Cl s 6 6.742574 1 Cl s
149 3.631139 7 Cl s 5 3.551589 1 Cl s
176 -2.574955 7 Cl dxx 32 -2.537484 1 Cl dxx
35 -2.533699 1 Cl dyy 181 -2.531625 7 Cl dzz
179 -2.506172 7 Cl dyy 37 -2.382391 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645049D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.593561 6 C s 51 5.545801 2 C s
22 -1.973376 1 Cl s 166 1.978060 7 Cl s
73 1.412694 3 C px 122 1.151041 6 C px
214 1.005354 11 H s 77 0.995531 3 C px
184 -1.000079 8 H s 45 0.982534 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735310D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.651548 3 C s 51 -3.692522 2 C s
129 -3.643230 6 C s 76 -1.837682 3 C s
72 1.451844 3 C s 47 1.367454 2 C s
125 1.372249 6 C s 90 1.167239 3 C dxx
93 0.989709 3 C dyy 95 0.927552 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863816D+00
MO Center= -6.0D-01, 6.6D-02, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.374808 6 C s 51 -1.977698 2 C s
52 -1.519904 2 C px 184 1.009500 8 H s
131 -0.940319 6 C py 183 -0.872552 8 H s
44 0.830765 2 C px 214 -0.829341 11 H s
132 -0.802979 6 C pz 196 0.767274 9 H px
Vector 204 Occ=0.000000D+00 E= 4.864731D+00
MO Center= 3.4D-02, 7.1D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.635844 3 C s 51 -1.603458 2 C s
76 -1.217115 3 C s 72 1.097420 3 C s
44 -0.961565 2 C px 203 -0.959676 10 H s
95 0.912749 3 C dzz 129 -0.882096 6 C s
193 -0.884461 9 H s 124 0.839520 6 C pz
Vector 205 Occ=0.000000D+00 E= 4.923460D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360460 6 C s 51 2.348459 2 C s
82 1.243903 3 C py 75 1.213604 3 C pz
97 1.105371 4 H s 107 -1.106062 5 H s
83 -1.067543 3 C pz 98 -1.050889 4 H s
108 1.049384 5 H s 74 -0.891728 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592032D+00
MO Center= -2.6D-01, 3.1D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.463518 2 C s 125 -6.355079 6 C s
43 4.261523 2 C s 121 -4.143962 6 C s
55 -2.288068 2 C dxx 58 -2.295232 2 C dyy
60 -2.299256 2 C dzz 61 -2.249499 2 C dxx
136 2.242481 6 C dyy 138 2.242378 6 C dzz
Vector 207 Occ=0.000000D+00 E= 8.599487D+00
MO Center= -3.3D-01, 5.0D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.199918 6 C s 121 4.101054 6 C s
47 4.001543 2 C s 43 3.970822 2 C s
76 3.682060 3 C s 72 3.369865 3 C s
133 -2.036001 6 C dxx 136 -2.009371 6 C dyy
138 -2.004722 6 C dzz 55 -1.943171 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677781D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.693220 3 C s 72 4.987767 3 C s
47 -4.228638 2 C s 125 -4.198695 6 C s
87 -2.758507 3 C dyy 89 -2.764033 3 C dzz
84 -2.727541 3 C dxx 95 -2.628868 3 C dzz
93 -2.568809 3 C dyy 90 -2.491397 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416518D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.810028 1 Cl s 150 3.776693 7 Cl s
5 3.420332 1 Cl s 149 3.390221 7 Cl s
3 -2.232390 1 Cl s 147 -2.212993 7 Cl s
26 -1.863800 1 Cl dxx 29 -1.862570 1 Cl dyy
31 -1.870381 1 Cl dzz 170 -1.848916 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417547D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.798867 7 Cl s 6 -3.766139 1 Cl s
149 3.471026 7 Cl s 5 -3.441328 1 Cl s
147 -2.232485 7 Cl s 3 2.213089 1 Cl s
170 -1.872812 7 Cl dxx 173 -1.875545 7 Cl dyy
175 -1.874109 7 Cl dzz 26 1.855581 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583006D+01
MO Center= 2.3D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.136312 1 Cl py 8 2.119491 1 Cl py
156 2.058531 7 Cl pz 153 2.042413 7 Cl pz
14 -1.523581 1 Cl py 159 -1.469212 7 Cl pz
10 -1.171920 1 Cl px 7 -1.162733 1 Cl px
154 -1.017110 7 Cl px 151 -1.009022 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585729D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.360789 1 Cl py 8 2.342668 1 Cl py
156 -1.846985 7 Cl pz 153 -1.832869 7 Cl pz
14 -1.685590 1 Cl py 154 1.490571 7 Cl px
151 1.479071 7 Cl px 159 1.319106 7 Cl pz
157 -1.063887 7 Cl px 17 0.924259 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598057D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.356113 1 Cl px 7 2.340740 1 Cl px
13 -1.699263 1 Cl px 154 1.650108 7 Cl px
151 1.639209 7 Cl px 155 1.624130 7 Cl py
152 1.613648 7 Cl py 157 -1.189044 7 Cl px
158 -1.172580 7 Cl py 129 1.135417 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601134D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.236399 3 C s 10 2.116274 1 Cl px
7 2.102975 1 Cl px 154 -2.033162 7 Cl px
151 -2.020252 7 Cl px 13 -1.528678 1 Cl px
157 1.467167 7 Cl px 155 -1.288150 7 Cl py
152 -1.280141 7 Cl py 11 1.184466 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695845D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487910 1 Cl pz 12 2.481142 1 Cl pz
152 1.959649 7 Cl py 15 -1.945518 1 Cl pz
155 1.954225 7 Cl py 158 -1.533797 7 Cl py
18 1.463566 1 Cl pz 153 -1.281053 7 Cl pz
156 -1.277470 7 Cl pz 76 -1.246389 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725516D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538854 1 Cl pz 12 2.526264 1 Cl pz
47 -2.191724 2 C s 125 2.191099 6 C s
15 -2.011118 1 Cl pz 152 -1.816538 7 Cl py
155 -1.807231 7 Cl py 18 1.547542 1 Cl pz
158 1.442823 7 Cl py 153 1.430330 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476841D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.937888 3 C s 47 3.933194 2 C s
125 3.952041 6 C s 72 3.789807 3 C s
43 3.311031 2 C s 121 3.318741 6 C s
68 -2.887408 3 C s 39 -2.438257 2 C s
117 -2.446014 6 C s 80 -2.141377 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495296D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.565444 2 C s 125 -7.564316 6 C s
43 3.527028 2 C s 121 -3.520864 6 C s
39 -3.192279 2 C s 117 3.189335 6 C s
61 -2.456434 2 C dxx 142 2.404060 6 C dyy
66 -2.273699 2 C dzz 144 2.245847 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549536D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.709246 3 C s 47 -5.918987 2 C s
125 -5.904703 6 C s 72 3.568379 3 C s
68 -3.504953 3 C s 95 -2.714032 3 C dzz
80 2.646912 3 C s 93 -2.638277 3 C dyy
90 -2.565459 3 C dxx 87 -2.148495 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211415D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.410287 1 Cl s 146 1.388359 7 Cl s
3 -1.258352 1 Cl s 147 -1.238782 7 Cl s
1 -1.108327 1 Cl s 145 -1.091096 7 Cl s
6 0.860430 1 Cl s 150 0.847037 7 Cl s
5 0.767686 1 Cl s 149 0.755592 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.410351 7 Cl s 2 1.388426 1 Cl s
147 1.258675 7 Cl s 3 -1.239113 1 Cl s
145 1.108340 7 Cl s 1 -1.091109 1 Cl s
150 -0.856001 7 Cl s 6 0.842710 1 Cl s
149 -0.778851 7 Cl s 5 0.766915 1 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 0.943 0.943 1.000 1.000 1.000 0.966 0.969 0.966
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.969 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.990 0.976 0.982 0.991 0.979 0.891 0.884 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.998 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.890 0.876 0.973 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.978 0.980 0.952 0.956 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.989 0.958 0.724 0.763
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.710 0.755 0.989 0.991 0.987 0.991 0.978 0.988 0.989 0.975
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.989 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.969
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.970 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.999
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.980 0.980 1.000 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.980
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.980 0.978 0.994 0.996 0.998 0.961 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.981 0.981 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.996 0.995 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01472377 y = 0.02268398 z = 0.01483963
moments of inertia (a.u.)
------------------
964.582455354490 84.149975037305 -495.362537892733
84.149975037305 1313.018989363030 54.239631927877
-495.362537892733 54.239631927877 640.382422995142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.382379 1.595012 1.828566 -3.805957
1 0 1 0 0.530346 -2.253223 -2.563697 5.347267
1 0 0 1 0.348527 -1.456300 -1.649250 3.454077
2 2 0 0 -24.087255 -146.940024 -140.919306 263.772076
2 1 1 0 0.415881 19.291813 18.332887 -37.208819
2 1 0 1 2.686782 -121.371506 -115.875555 239.933843
2 0 2 0 -27.066319 -58.944742 -56.605989 88.484412
2 0 1 1 0.512008 10.534399 9.647772 -19.670162
2 0 0 2 -24.794042 -220.277167 -210.204542 405.687667
Line search:
step= 1.00 grad=-2.4D-07 hess= 9.5D-08 energy= -1037.576384 mode=accept
new step= 1.00 predicted energy= -1037.576384
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.90150060 -0.00967033 -1.94111804
2 C 6.0000 -1.29747911 -0.16167919 -0.22708985
3 C 6.0000 -0.68385683 0.93619503 0.60323708
4 H 1.0000 -0.93800320 1.91630496 0.19148837
5 H 1.0000 -1.10470453 0.88177973 1.61055183
6 C 6.0000 0.81822775 0.81824445 0.64998614
7 Cl 17.0000 1.35459432 -0.60646763 1.54464902
8 H 1.0000 -0.89266226 -1.14830444 0.06968574
9 H 1.0000 -2.38540935 -0.25569141 -0.16880887
10 H 1.0000 1.35333054 1.67079320 1.07719482
11 H 1.0000 1.22947861 0.68255339 -0.36911968
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.6934806442
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8059573946 5.3472666932 3.4540769824
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1627.9
Time prior to 1st pass: 1628.0
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763832583 -1.32D+03 8.86D-06 3.58D-07 1639.4
2.16D-05 4.01D-07
d= 0,ls=0.0,diis 2 -1037.5763792019 4.06D-06 3.50D-05 5.39D-06 1650.5
8.59D-05 6.05D-06
d= 0,ls=0.0,diis 3 -1037.5763152072 6.40D-05 2.79D-05 8.50D-05 1661.5
6.87D-05 9.53D-05
d= 0,ls=0.0,diis 4 -1037.5763835283 -6.83D-05 6.05D-07 3.34D-08 1672.6
6.24D-07 3.31D-08
d= 0,ls=0.0,diis 5 -1037.5763835920 -6.37D-08 1.27D-07 6.04D-11 1685.1
2.46D-07 7.67D-11
Total DFT energy = -1037.576383592040
One electron energy = -1967.906996751288
Coulomb energy = 726.855750587735
Exchange-Corr. energy = -74.218618072674
Nuclear repulsion energy = 277.693480644188
Numeric. integr. density = 56.999976326677
Total iterative time = 57.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050206D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565126 6 C s 117 0.455315 6 C s
125 0.058741 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050186D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565126 2 C s 39 0.455314 2 C s
47 0.058708 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044536D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.064954 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780932D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609569 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780824D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609569 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515637D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.866508 7 Cl py 153 0.864505 7 Cl pz
155 0.232632 7 Cl py 156 0.232085 7 Cl pz
151 -0.134759 7 Cl px 158 0.037617 7 Cl py
159 0.037332 7 Cl pz 154 -0.036180 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515525D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.013442 1 Cl px 8 -0.681278 1 Cl py
10 0.272075 1 Cl px 11 -0.182898 1 Cl py
9 -0.158594 1 Cl pz 13 0.043892 1 Cl px
12 -0.042585 1 Cl pz 14 -0.029462 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515200D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.862343 7 Cl pz 152 0.805555 7 Cl py
151 -0.350807 7 Cl px 156 -0.231523 7 Cl pz
155 0.216285 7 Cl py 154 -0.094189 7 Cl px
159 -0.037596 7 Cl pz 158 0.035322 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515090D+00
MO Center= -9.0D-01, -9.4D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195021 1 Cl pz 12 0.320848 1 Cl pz
8 -0.295667 1 Cl py 11 -0.079378 1 Cl py
15 0.052258 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505601D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.172904 7 Cl px 152 0.340816 7 Cl py
154 0.314818 7 Cl px 153 -0.158778 7 Cl pz
155 0.091478 7 Cl py 157 0.050210 7 Cl px
156 -0.042617 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505495D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982483 1 Cl py 7 0.699558 1 Cl px
11 0.263707 1 Cl py 9 0.249831 1 Cl pz
10 0.187768 1 Cl px 12 0.067057 1 Cl pz
14 0.042058 1 Cl py 13 0.029950 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138637D+00
MO Center= -1.2D-02, 2.1D-02, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.395734 1 Cl s 149 0.396576 7 Cl s
4 -0.214882 1 Cl s 148 -0.215328 7 Cl s
43 0.192372 2 C s 121 0.192752 6 C s
72 0.143272 3 C s 6 0.117724 1 Cl s
150 0.117962 7 Cl s 3 -0.115747 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115869D+00
MO Center= 1.0D-01, -1.4D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.467769 1 Cl s 149 -0.467368 7 Cl s
4 -0.254429 1 Cl s 148 0.254206 7 Cl s
43 0.160217 2 C s 121 -0.159759 6 C s
6 0.149437 1 Cl s 150 -0.149319 7 Cl s
3 -0.137082 1 Cl s 147 0.136960 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005313D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329892 1 Cl s 149 0.329620 7 Cl s
72 -0.327520 3 C s 4 -0.177566 1 Cl s
148 -0.177415 7 Cl s 43 -0.169207 2 C s
121 -0.169517 6 C s 6 0.119647 1 Cl s
150 0.119536 7 Cl s 68 0.118630 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115074D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315745 2 C s 121 -0.315712 6 C s
5 -0.248182 1 Cl s 149 0.248188 7 Cl s
4 0.133655 1 Cl s 148 -0.133646 7 Cl s
6 -0.107998 1 Cl s 150 0.107947 7 Cl s
39 -0.104505 2 C s 117 0.104478 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268301D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267740 3 C s 43 -0.207553 2 C s
121 -0.207456 6 C s 5 0.160367 1 Cl s
149 0.160268 7 Cl s 76 0.136450 3 C s
122 -0.098623 6 C px 18 -0.094364 1 Cl pz
68 -0.094486 3 C s 45 0.093692 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252283D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183400 2 C px 80 -0.180734 3 C s
193 -0.146527 9 H s 203 -0.146576 10 H s
16 0.130581 1 Cl px 40 0.126172 2 C px
124 -0.116609 6 C pz 123 -0.114433 6 C py
48 0.104471 2 C px 74 -0.096536 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143494D-01
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159272 3 C pz 124 0.142905 6 C pz
18 -0.139321 1 Cl pz 45 -0.139272 2 C py
51 0.139704 2 C s 129 -0.138889 6 C s
160 -0.124147 7 Cl px 161 0.120877 7 Cl py
183 0.119661 8 H s 213 -0.119223 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761907D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206477 1 Cl pz 162 0.197732 7 Cl pz
123 0.158732 6 C py 9 -0.130469 1 Cl pz
73 0.126400 3 C px 46 -0.124931 2 C pz
161 -0.123503 7 Cl py 153 -0.122752 7 Cl pz
6 -0.115705 1 Cl s 127 0.115541 6 C py
Vector 22 Occ=1.000000D+00 E=-6.576591D-01
MO Center= 4.0D-02, -5.4D-02, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250266 1 Cl pz 161 0.247923 7 Cl py
9 -0.156804 1 Cl pz 152 -0.154109 7 Cl py
124 0.140320 6 C pz 160 -0.136055 7 Cl px
46 -0.129092 2 C pz 45 0.125362 2 C py
15 0.114601 1 Cl pz 158 0.112510 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344695D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214596 1 Cl px 44 0.170201 2 C px
122 0.169636 6 C px 73 -0.152833 3 C px
161 0.147449 7 Cl py 48 0.131749 2 C px
7 -0.130492 1 Cl px 160 0.128743 7 Cl px
40 0.112851 2 C px 193 -0.112427 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166505D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250845 7 Cl pz 17 0.204023 1 Cl py
18 -0.167154 1 Cl pz 153 -0.152985 7 Cl pz
74 -0.144604 3 C py 8 -0.123461 1 Cl py
97 -0.120277 4 H s 107 -0.120422 5 H s
159 0.113009 7 Cl pz 165 0.111025 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848240D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198934 7 Cl py 18 0.190841 1 Cl pz
75 0.186661 3 C pz 97 -0.175614 4 H s
107 0.175363 5 H s 51 -0.154142 2 C s
129 0.153739 6 C s 74 -0.145750 3 C py
79 0.140862 3 C pz 71 0.129191 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.587969D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329716 7 Cl pz 16 0.274212 1 Cl px
17 -0.249865 1 Cl py 153 -0.196309 7 Cl pz
165 0.187919 7 Cl pz 161 0.175147 7 Cl py
7 -0.162135 1 Cl px 19 0.160309 1 Cl px
8 0.148007 1 Cl py 159 0.147434 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.465889D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.508721 3 C s 16 -0.351725 1 Cl px
160 0.338992 7 Cl px 7 0.209674 1 Cl px
19 -0.210015 1 Cl px 151 -0.202232 7 Cl px
163 0.201064 7 Cl px 161 0.187708 7 Cl py
17 -0.168648 1 Cl py 13 -0.157560 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.402949D-01
MO Center= 1.9D-02, -3.1D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316300 1 Cl py 162 0.270677 7 Cl pz
8 -0.186252 1 Cl py 20 0.184738 1 Cl py
160 -0.180088 7 Cl px 153 -0.158754 7 Cl pz
165 0.156231 7 Cl pz 16 -0.152782 1 Cl px
14 0.139718 1 Cl py 161 0.130648 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321880D-01
MO Center= 6.8D-02, -9.7D-02, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362177 7 Cl px 17 0.312608 1 Cl py
163 0.218398 7 Cl px 151 -0.215555 7 Cl px
16 0.213505 1 Cl px 20 0.187732 1 Cl py
8 -0.185477 1 Cl py 157 0.162144 7 Cl px
14 0.139316 1 Cl py 19 0.131810 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769396D-01
MO Center= 9.5D-03, 3.5D-03, 1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.596898 6 C s 51 1.586255 2 C s
166 -1.124585 7 Cl s 22 -1.113841 1 Cl s
80 -1.003094 3 C s 47 0.740614 2 C s
125 0.743245 6 C s 54 -0.488093 2 C pz
131 -0.437673 6 C py 21 -0.407134 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.700952D-01
MO Center= -1.6D-02, 7.3D-03, -6.1D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.058354 2 C s 129 1.042332 6 C s
22 1.015107 1 Cl s 166 -1.004758 7 Cl s
54 0.498953 2 C pz 25 0.385488 1 Cl pz
21 0.374727 1 Cl pz 47 -0.363222 2 C s
131 -0.360095 6 C py 125 0.355653 6 C s
Vector 32 Occ=0.000000D+00 E=-1.452861D-01
MO Center= -8.0D-02, 1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.314147 3 C s 76 0.871697 3 C s
185 -0.760593 8 H s 215 -0.762586 11 H s
53 -0.534490 2 C py 195 -0.491876 9 H s
205 -0.494101 10 H s 22 0.437029 1 Cl s
130 0.436524 6 C px 166 0.437220 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193390D-01
MO Center= -4.2D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.154939 3 C s 215 1.168890 11 H s
129 -1.121329 6 C s 185 1.122243 8 H s
51 -1.075572 2 C s 109 -0.742975 5 H s
99 -0.685535 4 H s 195 -0.656005 9 H s
76 0.610241 3 C s 205 -0.611043 10 H s
Vector 34 Occ=0.000000D+00 E=-1.189246D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.027352 4 H s 109 -0.987711 5 H s
51 0.839307 2 C s 185 -0.805962 8 H s
129 -0.767877 6 C s 205 0.763619 10 H s
215 0.736728 11 H s 195 -0.726431 9 H s
83 0.691732 3 C pz 98 0.418908 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062368D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.473806 6 C py 195 1.454919 9 H s
205 -1.452971 10 H s 99 1.315264 4 H s
109 -1.319308 5 H s 82 -1.153586 3 C py
54 -1.071912 2 C pz 81 -1.029599 3 C px
52 1.015113 2 C px 22 -0.792219 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773292D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.162415 3 C s 195 1.917980 9 H s
205 1.922789 10 H s 129 -1.751889 6 C s
51 -1.739803 2 C s 99 -1.434434 4 H s
109 -1.433033 5 H s 215 -0.795935 11 H s
185 -0.788426 8 H s 131 -0.771829 6 C py
Vector 37 Occ=0.000000D+00 E=-8.518226D-02
MO Center= -1.7D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.678325 3 C s 51 -10.583051 2 C s
129 -10.596306 6 C s 82 -3.021267 3 C py
130 2.930468 6 C px 52 -2.269744 2 C px
76 2.228156 3 C s 81 2.204912 3 C px
53 -2.142732 2 C py 83 -1.937180 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.719837D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.311107 8 H s 215 -2.312785 11 H s
99 1.280268 4 H s 109 -1.281305 5 H s
195 -1.209221 9 H s 205 1.207280 10 H s
132 -1.037681 6 C pz 54 -0.976275 2 C pz
22 -0.816512 1 Cl s 166 0.800881 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.221632D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.291769 2 C s 129 -5.251125 6 C s
130 2.780256 6 C px 53 2.264175 2 C py
52 1.942557 2 C px 83 1.871810 3 C pz
99 1.530582 4 H s 109 -1.528156 5 H s
22 -1.401726 1 Cl s 166 1.394824 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285667D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.573942 3 C s 22 2.475505 1 Cl s
166 2.484932 7 Cl s 129 -1.950007 6 C s
51 -1.931728 2 C s 54 1.535431 2 C pz
82 1.368905 3 C py 131 1.335991 6 C py
25 1.134119 1 Cl pz 81 -1.005932 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201394D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.080568 2 C s 129 -5.071107 6 C s
22 -2.619730 1 Cl s 166 2.585549 7 Cl s
99 -2.392599 4 H s 109 2.393995 5 H s
185 -2.004669 8 H s 215 2.004594 11 H s
131 1.983128 6 C py 52 1.853682 2 C px
Vector 42 Occ=0.000000D+00 E=-3.425660D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.070376 3 C s 166 -1.672467 7 Cl s
22 -1.643270 1 Cl s 51 -1.589434 2 C s
129 -1.443004 6 C s 25 -1.386667 1 Cl pz
167 1.308899 7 Cl px 195 0.938410 9 H s
205 0.934020 10 H s 131 -0.799803 6 C py
Vector 43 Occ=0.000000D+00 E=-2.875204D-02
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.668090 3 C s 51 -8.746893 2 C s
129 -8.687816 6 C s 130 3.542126 6 C px
82 -2.554500 3 C py 54 -2.312743 2 C pz
52 -2.167088 2 C px 53 -1.952124 2 C py
81 1.850849 3 C px 76 1.740535 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772488D-02
MO Center= 3.4D-01, -4.6D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.558266 6 C s 51 10.504401 2 C s
81 4.788356 3 C px 53 3.408122 2 C py
130 3.415116 6 C px 83 2.443685 3 C pz
82 1.906186 3 C py 54 1.617483 2 C pz
25 -1.319618 1 Cl pz 132 -1.249527 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.599358D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.461335 3 C s 51 -1.699759 2 C s
129 -1.703138 6 C s 76 -1.664867 3 C s
166 1.502709 7 Cl s 22 1.481344 1 Cl s
82 -1.320491 3 C py 131 1.201218 6 C py
205 -1.180888 10 H s 195 -1.171746 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232539D-02
MO Center= -1.4D-02, 2.8D-02, 5.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.438486 6 C py 52 1.384767 2 C px
81 -1.378963 3 C px 169 -1.321983 7 Cl pz
82 -1.218628 3 C py 23 -1.147882 1 Cl px
24 0.908443 1 Cl py 51 -0.841388 2 C s
132 0.791209 6 C pz 53 -0.682400 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107532D-02
MO Center= -1.1D-01, 7.3D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.414482 2 C s 80 -4.091928 3 C s
53 2.947806 2 C py 132 -2.532079 6 C pz
129 -2.196811 6 C s 22 -2.006720 1 Cl s
166 1.908680 7 Cl s 83 1.831170 3 C pz
109 1.542122 5 H s 54 -1.338407 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.081260D-02
MO Center= -5.3D-02, 1.5D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.937997 3 C s 129 -10.209687 6 C s
51 -8.290272 2 C s 82 -1.965331 3 C py
81 1.845559 3 C px 99 -1.699273 4 H s
205 1.655237 10 H s 195 1.433138 9 H s
130 1.399918 6 C px 184 1.257784 8 H s
Vector 49 Occ=0.000000D+00 E= 6.502507D-03
MO Center= -2.6D-01, 3.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.362065 6 C s 51 14.171943 2 C s
83 4.018138 3 C pz 81 3.753546 3 C px
22 -3.544077 1 Cl s 166 3.557721 7 Cl s
215 2.906438 11 H s 185 -2.843428 8 H s
99 2.556315 4 H s 109 -2.561023 5 H s
Vector 50 Occ=0.000000D+00 E= 7.623175D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.592298 2 C s 129 10.354234 6 C s
80 -8.336474 3 C s 82 3.217995 3 C py
132 -2.764380 6 C pz 185 -2.461895 8 H s
215 -2.429851 11 H s 81 -2.318605 3 C px
83 2.118735 3 C pz 52 2.045864 2 C px
Vector 51 Occ=0.000000D+00 E= 1.163835D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.371359 2 C s 129 -18.367684 6 C s
52 8.449087 2 C px 195 7.435636 9 H s
205 -7.417145 10 H s 22 -7.194561 1 Cl s
166 7.189489 7 Cl s 131 6.946308 6 C py
130 4.586804 6 C px 185 -4.488948 8 H s
Vector 52 Occ=0.000000D+00 E= 1.346721D-02
MO Center= -6.4D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.542224 3 C s 185 3.681366 8 H s
215 3.692670 11 H s 99 -3.494725 4 H s
109 -3.495181 5 H s 129 -2.739123 6 C s
51 -2.658360 2 C s 205 -2.637966 10 H s
195 -2.599542 9 H s 52 -2.529108 2 C px
Vector 53 Occ=0.000000D+00 E= 2.530919D-02
MO Center= 3.9D-01, -6.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.802018 6 C s 51 6.602587 2 C s
185 -4.630551 8 H s 215 -4.153306 11 H s
76 2.932961 3 C s 130 2.115734 6 C px
168 -2.098803 7 Cl py 47 -1.822026 2 C s
125 -1.804295 6 C s 23 1.790739 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.603895D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.307078 2 C s 129 -10.350706 6 C s
81 6.695623 3 C px 99 -5.288894 4 H s
109 5.310961 5 H s 82 4.942046 3 C py
195 -4.227504 9 H s 205 4.077510 10 H s
215 -4.000910 11 H s 53 3.496606 2 C py
Vector 55 Occ=0.000000D+00 E= 3.682152D-02
MO Center= -8.3D-02, 1.2D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.072813 3 C pz 185 7.158615 8 H s
215 -7.157216 11 H s 99 6.761873 4 H s
109 -6.744599 5 H s 53 5.360444 2 C py
132 -4.804131 6 C pz 81 4.044955 3 C px
82 -3.504300 3 C py 130 2.849344 6 C px
Vector 56 Occ=0.000000D+00 E= 3.750800D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.937623 2 C px 129 -4.760750 6 C s
51 4.730017 2 C s 83 -3.718244 3 C pz
132 3.095993 6 C pz 195 3.053554 9 H s
205 -3.030117 10 H s 131 2.938768 6 C py
130 2.710168 6 C px 82 2.576214 3 C py
Vector 57 Occ=0.000000D+00 E= 4.500860D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.602057 3 C s 51 -14.545100 2 C s
129 -14.469139 6 C s 205 6.065745 10 H s
195 6.029036 9 H s 109 -4.663103 5 H s
99 -4.624559 4 H s 53 -4.392141 2 C py
215 -3.437129 11 H s 185 -3.363060 8 H s
Vector 58 Occ=0.000000D+00 E= 4.951521D-02
MO Center= 6.4D-02, -9.1D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.431949 1 Cl s 166 -10.399524 7 Cl s
54 8.327915 2 C pz 82 5.888423 3 C py
81 5.206976 3 C px 131 -5.223768 6 C py
132 4.850900 6 C pz 130 4.326082 6 C px
185 -3.765454 8 H s 215 3.738279 11 H s
Vector 59 Occ=0.000000D+00 E= 7.734148D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.407119 3 C s 129 -21.807688 6 C s
51 -21.445990 2 C s 130 9.635709 6 C px
82 -8.786515 3 C py 54 -7.975869 2 C pz
22 -7.050850 1 Cl s 166 -7.007711 7 Cl s
81 6.507912 3 C px 83 -5.674175 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.204583D-02
MO Center= -8.7D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.497557 6 C s 51 18.003848 2 C s
80 -17.553094 3 C s 166 -14.093861 7 Cl s
22 -14.015673 1 Cl s 131 -5.562378 6 C py
52 4.867636 2 C px 25 -4.356002 1 Cl pz
54 -2.922222 2 C pz 169 2.874943 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.007941D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.588779 2 C s 129 -33.340148 6 C s
81 13.098890 3 C px 130 10.647442 6 C px
53 8.389404 2 C py 52 6.765136 2 C px
82 6.658863 3 C py 22 -6.384393 1 Cl s
166 6.365403 7 Cl s 83 4.653361 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.963403D-02
MO Center= 3.6D-02, -4.1D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.283532 6 C s 51 9.669218 2 C s
52 8.899039 2 C px 131 7.046053 6 C py
215 5.176839 11 H s 185 -5.071374 8 H s
195 5.025723 9 H s 205 -4.989722 10 H s
132 4.472371 6 C pz 83 4.163756 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.069728D-01
MO Center= -5.6D-02, 8.1D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.747735 2 C s 129 32.600750 6 C s
80 -27.910653 3 C s 22 -11.817896 1 Cl s
166 -11.857757 7 Cl s 76 -7.334464 3 C s
185 -4.235198 8 H s 215 -4.175766 11 H s
184 -3.696557 8 H s 214 -3.663658 11 H s
Vector 64 Occ=0.000000D+00 E= 1.471304D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.413856 2 C s 129 -56.128547 6 C s
22 -20.209510 1 Cl s 166 20.286997 7 Cl s
81 9.986599 3 C px 52 8.284765 2 C px
131 8.301885 6 C py 130 6.468943 6 C px
53 5.838775 2 C py 25 -4.980071 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608769D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.709713 3 C s 129 -10.164545 6 C s
22 -9.705050 1 Cl s 51 -9.492533 2 C s
166 -9.469582 7 Cl s 82 -5.428976 3 C py
54 -4.981648 2 C pz 98 -4.967260 4 H s
108 -4.938971 5 H s 76 4.727243 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912755D-01
MO Center= -6.2D-02, 8.3D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.020475 3 C s 80 -9.965493 3 C s
51 6.730037 2 C s 129 6.646534 6 C s
72 -3.071235 3 C s 82 2.979496 3 C py
81 -2.161131 3 C px 83 1.918611 3 C pz
93 -1.640821 3 C dyy 95 -1.641247 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.977666D-01
MO Center= -4.3D-03, 1.1D-02, 4.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.149496 3 C s 166 -4.406551 7 Cl s
22 -4.321549 1 Cl s 82 -2.280270 3 C py
54 -2.225996 2 C pz 81 1.633315 3 C px
76 -1.605576 3 C s 83 -1.490459 3 C pz
130 1.425860 6 C px 132 1.282784 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.222031D-01
MO Center= -1.1D-03, 1.4D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.128844 2 C s 125 -5.132361 6 C s
52 -4.509818 2 C px 131 -3.546484 6 C py
205 2.636766 10 H s 195 -2.617324 9 H s
129 2.552914 6 C s 132 -2.216527 6 C pz
51 -2.186603 2 C s 150 2.169254 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257496D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.285716 2 C s 129 -6.133205 6 C s
52 4.220612 2 C px 130 3.663740 6 C px
131 2.355003 6 C py 195 2.358644 9 H s
205 -2.361847 10 H s 150 2.060091 7 Cl s
6 -2.037807 1 Cl s 81 2.004457 3 C px
Vector 70 Occ=0.000000D+00 E= 2.287065D-01
MO Center= -2.9D-02, 4.4D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.022967 3 C s 22 -7.786200 1 Cl s
166 -7.751501 7 Cl s 51 6.667327 2 C s
129 6.550238 6 C s 131 -5.085350 6 C py
52 4.807280 2 C px 76 3.985702 3 C s
214 -3.538863 11 H s 184 -3.506046 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337656D-01
MO Center= -2.3D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.094733 3 C pz 82 -4.761296 3 C py
51 -4.349388 2 C s 131 4.238160 6 C py
52 3.903617 2 C px 109 -3.701321 5 H s
99 3.636278 4 H s 195 3.544402 9 H s
205 -2.760375 10 H s 125 -2.541851 6 C s
Vector 72 Occ=0.000000D+00 E= 2.340855D-01
MO Center= -1.0D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.698187 6 C s 51 17.150820 2 C s
22 -7.363862 1 Cl s 166 -7.191943 7 Cl s
47 4.862345 2 C s 80 -4.635829 3 C s
125 4.444915 6 C s 204 -3.999606 10 H s
194 -3.748364 9 H s 205 -3.310233 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534197D-01
MO Center= -9.1D-02, 1.3D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.308466 6 C pz 83 -5.128727 3 C pz
51 4.839200 2 C s 52 4.851010 2 C px
129 -4.843679 6 C s 185 -4.792751 8 H s
215 4.809346 11 H s 53 -3.661672 2 C py
125 -3.517662 6 C s 47 3.474289 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627675D-01
MO Center= 1.3D-02, -1.3D-02, 4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.722568 3 C s 51 -15.065930 2 C s
129 -15.052044 6 C s 76 -6.533348 3 C s
47 5.149649 2 C s 125 5.146647 6 C s
130 3.694832 6 C px 82 -2.704753 3 C py
53 -2.486813 2 C py 52 -2.241136 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729655D-01
MO Center= 1.0D-04, 1.8D-05, -6.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.145119 6 C s 51 13.013621 2 C s
83 -6.110229 3 C pz 82 5.295278 3 C py
99 -5.289869 4 H s 109 5.281360 5 H s
52 5.049119 2 C px 22 -3.952612 1 Cl s
166 3.950461 7 Cl s 185 -3.933200 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825681D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.608204 3 C s 129 -5.543618 6 C s
51 -5.327312 2 C s 76 -3.381244 3 C s
82 -2.316428 3 C py 6 -1.723262 1 Cl s
81 1.722963 3 C px 150 -1.705483 7 Cl s
83 -1.531245 3 C pz 72 1.362863 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939189D-01
MO Center= -5.3D-02, 7.4D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.147245 2 C s 129 -20.191127 6 C s
52 4.935804 2 C px 81 4.857652 3 C px
166 4.272539 7 Cl s 22 -4.239715 1 Cl s
130 4.038136 6 C px 82 3.154751 3 C py
131 2.665379 6 C py 184 -2.616968 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080161D-01
MO Center= 1.7D-03, 1.3D-03, 9.9D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.951672 3 C s 51 -8.578182 2 C s
129 -8.505679 6 C s 47 -5.486409 2 C s
125 -5.496352 6 C s 130 2.121436 6 C px
82 -2.042453 3 C py 76 -1.931228 3 C s
54 -1.879304 2 C pz 195 1.852666 9 H s
Vector 79 Occ=0.000000D+00 E= 3.154939D-01
MO Center= -1.0D-01, 1.4D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.488247 2 C s 129 -2.465607 6 C s
52 2.375489 2 C px 205 -1.844655 10 H s
195 1.816273 9 H s 185 -1.749404 8 H s
215 1.753469 11 H s 131 1.504237 6 C py
130 1.393310 6 C px 132 1.342541 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273397D-01
MO Center= 2.2D-01, -3.2D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.044531 2 C s 129 -5.475014 6 C s
82 2.960107 3 C py 81 2.393121 3 C px
131 -2.331535 6 C py 109 2.258499 5 H s
22 -2.241279 1 Cl s 99 -2.248540 4 H s
205 2.134418 10 H s 83 -2.010714 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.274004D-01
MO Center= 3.1D-02, -1.3D-02, 1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 8.697693 7 Cl s 22 8.525758 1 Cl s
80 -5.707855 3 C s 129 -4.700492 6 C s
131 4.255199 6 C py 51 -4.202602 2 C s
52 -4.153170 2 C px 47 -3.217875 2 C s
125 -3.191363 6 C s 195 -2.816840 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403488D-01
MO Center= -1.9D-01, 3.0D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.350626 3 C s 129 -13.366965 6 C s
51 -13.192485 2 C s 166 5.123184 7 Cl s
22 4.604369 1 Cl s 130 2.605476 6 C px
53 -2.053915 2 C py 52 -1.895755 2 C px
109 -1.769912 5 H s 167 -1.698826 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421136D-01
MO Center= -1.9D-01, 2.2D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.539374 6 C s 47 -6.430424 2 C s
22 5.918517 1 Cl s 166 -5.469379 7 Cl s
82 3.971184 3 C py 81 3.537061 3 C px
131 -3.392095 6 C py 54 2.851580 2 C pz
99 -2.795857 4 H s 109 2.644206 5 H s
Vector 84 Occ=0.000000D+00 E= 3.863325D-01
MO Center= -4.1D-01, 5.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.132855 3 C s 129 -7.438200 6 C s
51 -7.324127 2 C s 76 4.292377 3 C s
22 -3.920728 1 Cl s 166 -3.913893 7 Cl s
205 2.847907 10 H s 195 2.807437 9 H s
82 -2.628375 3 C py 54 -2.540376 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.901845D-01
MO Center= -5.4D-01, 7.8D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.200721 6 C s 47 7.111682 2 C s
51 4.198523 2 C s 129 -4.052821 6 C s
204 3.994585 10 H s 194 -3.955911 9 H s
6 -2.665915 1 Cl s 150 2.643944 7 Cl s
132 -2.429762 6 C pz 52 -2.326214 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950879D-01
MO Center= 1.6D-02, -1.0D-02, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.593641 3 C s 129 -9.270919 6 C s
51 -9.200599 2 C s 47 -6.701463 2 C s
125 -6.733324 6 C s 76 4.538974 3 C s
130 3.338312 6 C px 166 3.120139 7 Cl s
22 3.075215 1 Cl s 53 -2.952879 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005348D-01
MO Center= -7.8D-02, 8.5D-02, 6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.291990 1 Cl s 166 -5.255063 7 Cl s
47 -4.421861 2 C s 125 4.357567 6 C s
131 -3.944338 6 C py 6 -3.061923 1 Cl s
150 3.032363 7 Cl s 52 -2.853784 2 C px
54 2.771684 2 C pz 194 -2.256579 9 H s
Vector 88 Occ=0.000000D+00 E= 4.076952D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.492839 3 C s 47 -3.298549 2 C s
125 -3.284463 6 C s 76 -2.965670 3 C s
78 -2.649417 3 C py 99 -2.631640 4 H s
109 -2.621914 5 H s 77 1.935004 3 C px
214 1.715641 11 H s 79 -1.702978 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.272680D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.512866 6 C s 51 6.405037 2 C s
52 5.059050 2 C px 131 5.054735 6 C py
82 -4.214766 3 C py 98 3.943603 4 H s
108 -3.961994 5 H s 83 3.184294 3 C pz
79 3.000176 3 C pz 81 -2.956024 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291759D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.218272 1 Cl s 166 8.241126 7 Cl s
47 6.109551 2 C s 125 6.081047 6 C s
80 -5.057781 3 C s 6 -3.820931 1 Cl s
150 -3.789571 7 Cl s 54 2.836928 2 C pz
82 2.730364 3 C py 131 2.440374 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323906D-01
MO Center= 9.9D-02, -1.3D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.153895 3 C s 51 15.385140 2 C s
129 15.382864 6 C s 47 6.783489 2 C s
125 6.745588 6 C s 6 -5.464601 1 Cl s
150 -5.478499 7 Cl s 76 -5.424534 3 C s
184 -3.417374 8 H s 214 -3.409209 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668076D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.590587 6 C s 47 6.513987 2 C s
6 5.281190 1 Cl s 150 -5.284050 7 Cl s
77 5.092987 3 C px 51 -4.707132 2 C s
130 -4.675755 6 C px 129 4.521178 6 C s
83 -4.349490 3 C pz 22 -4.252381 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.780265D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.753183 3 C s 76 19.664193 3 C s
51 -16.209316 2 C s 129 -15.034149 6 C s
47 -8.283064 2 C s 125 -7.846241 6 C s
108 -6.768373 5 H s 98 -6.665586 4 H s
72 -4.158384 3 C s 82 -4.049322 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832304D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.848948 6 C s 51 35.327974 2 C s
22 -10.202880 1 Cl s 166 10.043306 7 Cl s
125 -9.813190 6 C s 47 9.539123 2 C s
52 8.080675 2 C px 184 -6.613949 8 H s
214 6.583434 11 H s 82 5.629580 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123500D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.030784 6 C s 51 -11.693625 2 C s
166 11.512619 7 Cl s 22 11.407039 1 Cl s
80 -8.857812 3 C s 54 3.823576 2 C pz
131 3.702774 6 C py 214 3.530175 11 H s
184 3.501072 8 H s 6 -2.964747 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.241077D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.613548 2 C s 129 -20.342959 6 C s
47 -10.394199 2 C s 125 10.405555 6 C s
22 -5.778432 1 Cl s 166 5.688404 7 Cl s
81 5.142243 3 C px 77 -4.203034 3 C px
130 3.826753 6 C px 53 3.300104 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469229D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.922344 3 C s 126 2.718165 6 C px
47 -2.647140 2 C s 125 -2.658610 6 C s
150 -2.240150 7 Cl s 6 -2.206722 1 Cl s
50 -1.951905 2 C pz 72 -1.944139 3 C s
49 -1.793659 2 C py 98 -1.741446 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552135D-01
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.570406 6 C s 51 17.226756 2 C s
22 -7.864777 1 Cl s 166 7.839576 7 Cl s
81 3.145808 3 C px 79 -2.568669 3 C pz
83 2.411556 3 C pz 6 2.373403 1 Cl s
150 -2.365765 7 Cl s 53 2.290147 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670754D-01
MO Center= -1.2D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.443380 3 C s 51 -18.426206 2 C s
129 -18.215987 6 C s 76 -10.621687 3 C s
82 -3.583352 3 C py 130 3.508815 6 C px
125 3.184920 6 C s 47 3.092760 2 C s
81 2.595685 3 C px 72 2.402048 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915294D-01
MO Center= -5.6D-02, 6.7D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.902534 2 C s 129 -4.661712 6 C s
47 -3.417316 2 C s 125 3.370364 6 C s
79 -2.233993 3 C pz 52 1.882413 2 C px
131 1.540400 6 C py 22 -1.433498 1 Cl s
166 1.409901 7 Cl s 127 -1.300517 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231591D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.265728 2 C s 129 -5.188771 6 C s
47 -2.470625 2 C s 125 2.375994 6 C s
48 -2.048696 2 C px 150 1.501113 7 Cl s
6 -1.454786 1 Cl s 43 1.430474 2 C s
121 -1.409090 6 C s 127 -1.403189 6 C py
Vector 102 Occ=0.000000D+00 E= 6.389816D-01
MO Center= -3.3D-01, 4.5D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.514045 3 C s 47 -9.492932 2 C s
125 -9.537229 6 C s 51 8.046622 2 C s
129 8.077669 6 C s 80 -7.398018 3 C s
6 3.868448 1 Cl s 150 3.869080 7 Cl s
72 -3.618876 3 C s 22 -3.365655 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803743D-01
MO Center= 4.8D-02, -6.8D-02, -4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.541516 2 C s 129 -11.531753 6 C s
47 -10.397282 2 C s 125 10.375336 6 C s
6 6.635412 1 Cl s 150 -6.609289 7 Cl s
22 -4.252822 1 Cl s 166 4.254309 7 Cl s
43 2.653827 2 C s 121 -2.647671 6 C s
Vector 104 Occ=0.000000D+00 E= 6.988253D-01
MO Center= 3.5D-02, -4.4D-02, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.224145 3 C s 6 -6.722623 1 Cl s
150 -6.746079 7 Cl s 72 -4.801493 3 C s
129 -4.473997 6 C s 51 -4.444336 2 C s
47 -3.990679 2 C s 125 -3.952716 6 C s
22 3.661536 1 Cl s 166 3.675157 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852602D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.698751 6 C s 47 5.655751 2 C s
6 -4.704045 1 Cl s 150 4.698540 7 Cl s
83 -3.096996 3 C pz 126 2.230713 6 C px
82 2.185865 3 C py 48 2.147483 2 C px
49 2.109663 2 C py 127 2.001312 6 C py
Vector 106 Occ=0.000000D+00 E= 8.082911D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.366687 3 C s 47 -6.137286 2 C s
125 -6.026525 6 C s 78 -2.520417 3 C py
126 2.183563 6 C px 77 1.842957 3 C px
79 -1.629044 3 C pz 52 1.613283 2 C px
6 1.554430 1 Cl s 49 -1.457944 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367269D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.044393 6 C s 51 5.997036 2 C s
125 -5.722950 6 C s 47 5.673817 2 C s
6 -3.440943 1 Cl s 150 3.421313 7 Cl s
52 2.739191 2 C px 184 -1.895803 8 H s
214 1.901672 11 H s 131 1.750060 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438980D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.247892 3 C s 125 -5.450054 6 C s
47 -5.368146 2 C s 150 2.729640 7 Cl s
6 2.669079 1 Cl s 51 2.440428 2 C s
72 -2.371917 3 C s 78 -2.297008 3 C py
129 2.308112 6 C s 48 -2.216438 2 C px
Vector 109 Occ=0.000000D+00 E= 8.683171D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.791417 2 C px 127 3.609417 6 C py
125 -3.191404 6 C s 47 3.164174 2 C s
129 -2.945202 6 C s 51 2.926544 2 C s
77 -2.294495 3 C px 193 2.254698 9 H s
203 -2.259532 10 H s 78 -2.176266 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891589D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.616134 3 C s 47 -3.587992 2 C s
125 -3.600154 6 C s 76 3.347367 3 C s
51 -2.793454 2 C s 129 -2.736158 6 C s
128 1.952236 6 C pz 49 1.931704 2 C py
72 -1.623614 3 C s 22 -1.375475 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.494186D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.796907 6 C s 6 3.770261 1 Cl s
47 -3.780573 2 C s 150 3.774378 7 Cl s
128 -2.427504 6 C pz 50 2.050966 2 C pz
43 1.387814 2 C s 121 1.394256 6 C s
78 1.383667 3 C py 61 1.346604 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.659951D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.732491 6 C py 47 3.593208 2 C s
125 -3.562843 6 C s 48 3.071762 2 C px
51 2.933392 2 C s 129 -2.943773 6 C s
6 -2.786624 1 Cl s 150 2.773686 7 Cl s
50 -2.131747 2 C pz 77 -2.141744 3 C px
Vector 113 Occ=0.000000D+00 E= 9.870209D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.121505 6 C s 51 3.099743 2 C s
77 2.493141 3 C px 128 2.358883 6 C pz
22 -2.107636 1 Cl s 78 2.112402 3 C py
166 2.104967 7 Cl s 50 1.859362 2 C pz
183 -1.656493 8 H s 213 1.652353 11 H s
Vector 114 Occ=0.000000D+00 E= 9.978595D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.744659 6 C s 51 7.698995 2 C s
79 -5.932352 3 C pz 128 3.993791 6 C pz
78 3.482723 3 C py 49 -2.652484 2 C py
81 2.636584 3 C px 50 2.545160 2 C pz
98 -2.522913 4 H s 108 2.503023 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004090D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.115817 3 C s 125 4.813161 6 C s
47 4.762252 2 C s 6 -3.561945 1 Cl s
150 -3.573799 7 Cl s 76 -2.194229 3 C s
121 -1.873743 6 C s 43 -1.848300 2 C s
61 -1.830547 2 C dxx 127 -1.645456 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014564D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.112248 2 C s 129 6.113828 6 C s
76 -5.807549 3 C s 80 -5.789043 3 C s
47 4.997478 2 C s 125 4.974594 6 C s
78 2.413808 3 C py 22 -2.127960 1 Cl s
48 2.128435 2 C px 166 -2.129162 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076442D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.224863 6 C s 47 6.141086 2 C s
80 -4.068871 3 C s 76 -3.856591 3 C s
126 -2.913986 6 C px 50 2.887636 2 C pz
22 2.159030 1 Cl s 166 2.135262 7 Cl s
72 -1.842208 3 C s 61 -1.741281 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080472D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.610542 2 C s 125 -6.573266 6 C s
77 2.596896 3 C px 51 2.372695 2 C s
129 -2.360685 6 C s 126 2.312654 6 C px
65 2.234168 2 C dyz 131 2.100981 6 C py
52 1.978055 2 C px 48 1.957446 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099054D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.449356 2 C s 125 -7.418870 6 C s
43 -3.012952 2 C s 121 3.009645 6 C s
131 2.591730 6 C py 48 2.528118 2 C px
64 -2.509557 2 C dyy 52 2.404471 2 C px
126 2.118206 6 C px 194 2.109129 9 H s
Vector 120 Occ=0.000000D+00 E= 1.113899D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.741043 3 C s 126 3.403769 6 C px
95 2.945251 3 C dzz 22 -2.616349 1 Cl s
166 -2.624751 7 Cl s 49 -2.607929 2 C py
93 2.261575 3 C dyy 90 2.162447 3 C dxx
50 -1.963702 2 C pz 97 -1.780507 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119942D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.794747 3 C s 78 -3.203956 3 C py
76 2.675145 3 C s 63 -2.323178 2 C dxz
77 2.332967 3 C px 79 -2.069937 3 C pz
139 -1.935986 6 C dxx 150 -1.889715 7 Cl s
6 -1.869450 1 Cl s 43 -1.856265 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141829D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.893485 2 C s 129 -7.858997 6 C s
6 -3.440605 1 Cl s 150 3.429368 7 Cl s
126 -3.345814 6 C px 50 -2.889545 2 C pz
49 -1.977991 2 C py 130 1.932636 6 C px
83 1.855993 3 C pz 79 -1.726455 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.198399D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.760808 2 C s 129 -5.658239 6 C s
79 -2.372800 3 C pz 125 -1.985676 6 C s
47 1.741134 2 C s 77 -1.578880 3 C px
81 1.506406 3 C px 48 1.478460 2 C px
203 -1.373330 10 H s 126 1.352872 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205442D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.840099 3 C s 47 5.325968 2 C s
125 5.237637 6 C s 129 -3.819652 6 C s
51 -3.666291 2 C s 61 -3.583848 2 C dxx
43 -3.379664 2 C s 121 -3.309459 6 C s
139 -3.207702 6 C dxx 94 2.911596 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.212991D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.144854 6 C s 51 5.076890 2 C s
77 3.577969 3 C px 48 2.361719 2 C px
126 2.215119 6 C px 6 -2.203370 1 Cl s
150 2.197734 7 Cl s 63 2.174697 2 C dxz
47 1.892789 2 C s 139 -1.867674 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275460D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.796687 3 C s 76 3.307062 3 C s
125 -2.942961 6 C s 98 -2.690271 4 H s
47 -2.293484 2 C s 126 2.244267 6 C px
140 2.138313 6 C dxy 166 -2.122865 7 Cl s
108 -2.087413 5 H s 22 -1.996570 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276064D+00
MO Center= -7.2D-01, 8.6D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.360387 2 C s 108 3.111959 5 H s
125 -2.811831 6 C s 98 -2.584141 4 H s
82 2.548517 3 C py 79 -2.086471 3 C pz
81 2.065295 3 C px 43 -2.001172 2 C s
62 -1.955194 2 C dxy 6 -1.689729 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278691D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.380830 6 C s 51 5.315558 2 C s
214 -3.042042 11 H s 184 -3.012365 8 H s
213 -2.450051 11 H s 183 -2.431143 8 H s
166 -2.200226 7 Cl s 22 -2.145692 1 Cl s
128 -1.900869 6 C pz 190 -1.873212 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315493D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.995921 6 C s 51 14.526188 2 C s
47 -9.513579 2 C s 125 9.534775 6 C s
52 4.120733 2 C px 166 3.710998 7 Cl s
22 -3.637582 1 Cl s 130 3.631018 6 C px
49 -3.511863 2 C py 121 -3.483009 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318460D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.004930 3 C s 51 -13.991413 2 C s
129 -13.457651 6 C s 72 3.247297 3 C s
43 -2.547805 2 C s 121 -2.425893 6 C s
76 -2.232976 3 C s 93 2.197337 3 C dyy
22 2.035031 1 Cl s 82 -2.030679 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347981D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.503410 2 C s 129 -8.536979 6 C s
47 6.715281 2 C s 125 -6.735114 6 C s
22 -3.174870 1 Cl s 166 3.190050 7 Cl s
97 2.894338 4 H s 107 -2.886560 5 H s
79 2.133926 3 C pz 204 2.120895 10 H s
Vector 132 Occ=0.000000D+00 E= 1.376992D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.852701 3 C s 47 -12.524205 2 C s
125 -12.514619 6 C s 80 8.379261 3 C s
72 -8.090184 3 C s 95 -6.244546 3 C dzz
93 -6.160182 3 C dyy 90 -5.781355 3 C dxx
51 -3.760495 2 C s 43 3.740999 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409871D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.913275 3 C s 47 3.360983 2 C s
125 3.181817 6 C s 64 -2.652753 2 C dyy
141 2.248682 6 C dxz 92 2.234140 3 C dxz
93 -2.230345 3 C dyy 94 -2.129196 3 C dyz
6 -2.027366 1 Cl s 150 -1.996714 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412566D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.401875 6 C s 51 14.312427 2 C s
22 -3.858195 1 Cl s 166 3.870796 7 Cl s
107 3.381638 5 H s 97 -3.349685 4 H s
125 -3.184241 6 C s 47 3.044617 2 C s
214 2.927397 11 H s 184 -2.876031 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458526D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.367640 3 C s 76 7.908536 3 C s
51 6.493034 2 C s 129 6.398547 6 C s
95 -3.062624 3 C dzz 72 -2.982850 3 C s
64 2.847975 2 C dyy 43 2.756271 2 C s
141 -2.757302 6 C dxz 121 2.696118 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473284D+00
MO Center= -9.5D-02, 1.3D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.691916 2 C s 125 -8.624055 6 C s
61 -4.223611 2 C dxx 121 3.411198 6 C s
43 -3.390570 2 C s 193 3.352950 9 H s
203 -3.368372 10 H s 6 3.070660 1 Cl s
142 3.077580 6 C dyy 150 -3.079071 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.500783D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.390617 3 C s 80 -8.984754 3 C s
72 -6.399685 3 C s 125 -5.887918 6 C s
47 -5.787138 2 C s 93 -4.037730 3 C dyy
95 -3.842085 3 C dzz 78 -3.739779 3 C py
97 3.580114 4 H s 107 3.592614 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623713D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.230892 1 Cl s 150 12.261245 7 Cl s
22 -7.814020 1 Cl s 166 -7.826249 7 Cl s
80 4.628699 3 C s 51 4.221726 2 C s
129 4.233512 6 C s 37 -3.830409 1 Cl dzz
179 -3.797517 7 Cl dyy 181 -3.780349 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651670D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.827022 1 Cl s 150 -11.792993 7 Cl s
47 -5.514225 2 C s 125 5.521583 6 C s
22 -5.130428 1 Cl s 166 5.111029 7 Cl s
51 4.415429 2 C s 129 -4.384726 6 C s
37 -3.578164 1 Cl dzz 179 3.541398 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113195D+00
MO Center= 2.9D-01, -2.9D-01, -7.5D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.421115 1 Cl py 125 -1.349982 6 C s
47 1.279936 2 C s 14 -1.259014 1 Cl py
162 -1.227610 7 Cl pz 159 1.093437 7 Cl pz
160 0.980080 7 Cl px 215 -0.937652 11 H s
20 -0.920637 1 Cl py 157 -0.862644 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115938D+00
MO Center= 9.9D-02, -2.4D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.913637 3 C s 17 -1.398089 1 Cl py
162 -1.275911 7 Cl pz 14 1.230779 1 Cl py
76 1.214731 3 C s 159 1.108272 7 Cl pz
16 0.851228 1 Cl px 20 0.836317 1 Cl py
185 -0.834703 8 H s 165 0.813937 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152697D+00
MO Center= 1.8D-01, -2.8D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.725664 3 C s 166 -2.496864 7 Cl s
22 -2.431475 1 Cl s 76 -1.599974 3 C s
54 -1.213143 2 C pz 160 -1.128249 7 Cl px
82 -0.991296 3 C py 157 0.980917 7 Cl px
16 0.914313 1 Cl px 72 0.879112 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154295D+00
MO Center= 2.4D-01, -2.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.937227 2 C s 129 -2.929417 6 C s
16 -1.450703 1 Cl px 185 -1.408759 8 H s
215 1.392831 11 H s 13 1.252710 1 Cl px
22 -1.180618 1 Cl s 161 -1.124843 7 Cl py
166 1.076669 7 Cl s 158 0.975783 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181578D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.312573 3 C s 129 -1.983815 6 C s
51 -1.973603 2 C s 22 -1.138228 1 Cl s
166 -1.143642 7 Cl s 125 -0.967074 6 C s
16 0.955094 1 Cl px 47 -0.938160 2 C s
76 -0.837137 3 C s 195 0.811331 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202229D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.186774 2 C s 129 -2.146274 6 C s
83 -1.263625 3 C pz 82 1.194416 3 C py
125 0.972730 6 C s 47 -0.945600 2 C s
99 -0.900374 4 H s 109 0.903592 5 H s
108 0.865787 5 H s 98 -0.860747 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229287D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.757626 6 C s 47 2.739369 2 C s
6 -1.119441 1 Cl s 150 1.110849 7 Cl s
43 -1.001937 2 C s 121 1.002236 6 C s
27 -0.913452 1 Cl dxy 171 0.870777 7 Cl dxy
61 -0.810489 2 C dxx 172 0.814072 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235788D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.367966 1 Cl pz 125 1.319695 6 C s
76 -1.299780 3 C s 47 1.270011 2 C s
161 1.190422 7 Cl py 15 -0.998726 1 Cl pz
158 -0.878992 7 Cl py 72 0.781414 3 C s
162 -0.704089 7 Cl pz 21 -0.689015 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245781D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.366048 3 C s 76 8.031708 3 C s
47 -4.217560 2 C s 125 -4.170537 6 C s
51 -3.946754 2 C s 129 -3.962184 6 C s
72 -2.305316 3 C s 93 -1.332116 3 C dyy
126 1.292695 6 C px 95 -1.245823 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285256D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.989258 2 C s 129 -2.981751 6 C s
22 -1.737361 1 Cl s 166 1.731366 7 Cl s
131 1.357814 6 C py 18 1.345961 1 Cl pz
52 1.118039 2 C px 15 -0.988369 1 Cl pz
174 0.858248 7 Cl dyz 161 -0.848833 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321203D+00
MO Center= 1.1D-01, -1.4D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.436486 2 C s 129 -2.439100 6 C s
82 1.143290 3 C py 83 -1.142478 3 C pz
125 1.138551 6 C s 47 -1.118998 2 C s
99 -0.946714 4 H s 109 0.949668 5 H s
30 0.926847 1 Cl dyz 183 0.844545 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353640D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.261653 6 C s 51 3.174608 2 C s
52 1.993964 2 C px 132 1.450841 6 C pz
131 1.240976 6 C py 215 1.133023 11 H s
185 -1.125834 8 H s 214 1.065001 11 H s
184 -1.050608 8 H s 28 1.019777 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361978D+00
MO Center= 1.2D-01, -1.8D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.690562 3 C s 80 2.801533 3 C s
51 -2.631076 2 C s 129 -2.564982 6 C s
72 -2.260308 3 C s 47 -2.135947 2 C s
125 -2.124147 6 C s 78 -1.632890 3 C py
95 -1.410535 3 C dzz 93 -1.328587 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408143D+00
MO Center= 4.4D-02, -5.7D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.944264 3 C s 51 -3.601507 2 C s
129 -3.583575 6 C s 76 -1.637756 3 C s
125 1.517655 6 C s 47 1.495091 2 C s
6 -1.256874 1 Cl s 150 -1.256677 7 Cl s
34 -1.006911 1 Cl dxz 28 0.987465 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529240D+00
MO Center= 4.0D-02, -5.8D-02, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.168941 1 Cl s 150 -4.154562 7 Cl s
51 -2.984882 2 C s 129 2.961010 6 C s
47 -2.857032 2 C s 125 2.835730 6 C s
50 1.839375 2 C pz 127 -1.423446 6 C py
185 1.429083 8 H s 215 -1.427888 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542209D+00
MO Center= 1.1D-01, -1.5D-01, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.569379 7 Cl s 6 4.542682 1 Cl s
76 -3.698849 3 C s 129 -2.911821 6 C s
51 -2.893705 2 C s 50 1.784893 2 C pz
22 1.429459 1 Cl s 166 1.432242 7 Cl s
127 1.376219 6 C py 35 -1.236656 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589515D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.533651 2 C s 125 -4.529957 6 C s
6 -2.857184 1 Cl s 150 2.841977 7 Cl s
213 2.399215 11 H s 183 -2.373811 8 H s
78 1.442017 3 C py 79 -1.331374 3 C pz
193 -1.284113 9 H s 203 1.193199 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603892D+00
MO Center= -2.0D-01, 2.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.534450 3 C s 203 3.084720 10 H s
193 3.056119 9 H s 80 -1.761966 3 C s
48 1.413810 2 C px 72 -1.176950 3 C s
199 1.115019 9 H px 52 -1.097148 2 C px
125 -1.083259 6 C s 127 -1.051072 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658046D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.407241 3 C s 51 -5.682723 2 C s
129 -5.672590 6 C s 76 -4.956424 3 C s
97 3.111300 4 H s 107 3.115768 5 H s
47 3.041638 2 C s 125 3.048129 6 C s
183 -2.523532 8 H s 213 -2.523613 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711202D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.645880 2 C s 129 -6.640898 6 C s
125 -2.737328 6 C s 193 2.724275 9 H s
47 2.697029 2 C s 203 -2.709040 10 H s
48 2.348326 2 C px 97 -2.281739 4 H s
107 2.292931 5 H s 22 -2.016159 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770249D+00
MO Center= -4.2D-01, 6.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.581772 6 C s 51 2.249908 2 C s
47 -2.145497 2 C s 183 2.014777 8 H s
125 -1.885702 6 C s 213 1.887580 11 H s
97 1.440916 4 H s 107 1.370368 5 H s
80 1.328947 3 C s 203 1.318702 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772559D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.936960 2 C s 129 -2.707402 6 C s
125 -2.348605 6 C s 47 2.139009 2 C s
6 -1.969918 1 Cl s 150 1.967242 7 Cl s
48 1.341875 2 C px 79 -1.297194 3 C pz
213 1.274156 11 H s 183 -1.089664 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793328D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.205138 2 C s 129 -3.196999 6 C s
193 3.126085 9 H s 203 -3.130607 10 H s
48 2.949823 2 C px 97 2.648514 4 H s
107 -2.626259 5 H s 127 2.479703 6 C py
47 2.356013 2 C s 125 -2.357506 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900769D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.258263 3 C s 193 -2.062385 9 H s
203 -2.067593 10 H s 47 1.986561 2 C s
125 1.983353 6 C s 51 -1.520731 2 C s
129 -1.526750 6 C s 213 -0.736680 11 H s
183 -0.725285 8 H s 98 -0.667743 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061609D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.199266 8 H s 213 2.202866 11 H s
76 -1.801150 3 C s 128 1.208111 6 C pz
141 1.049208 6 C dxz 51 0.998482 2 C s
129 1.002943 6 C s 49 0.926687 2 C py
62 0.862691 2 C dxy 64 -0.811841 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.065923D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.069508 9 H s 203 2.073275 10 H s
97 2.054453 4 H s 107 -2.058582 5 H s
79 1.931338 3 C pz 48 -1.461894 2 C px
125 1.429158 6 C s 47 -1.406052 2 C s
128 -1.394091 6 C pz 78 -1.280468 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133307D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.090273 3 C s 125 -3.604622 6 C s
47 -3.570741 2 C s 80 3.248135 3 C s
51 -2.016511 2 C s 129 -1.988232 6 C s
78 -1.555453 3 C py 107 1.508063 5 H s
97 1.489233 4 H s 126 1.358089 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147405D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.569339 2 C pz 47 1.470801 2 C s
125 -1.409998 6 C s 77 1.298376 3 C px
126 1.199552 6 C px 82 -1.115837 3 C py
81 -1.028053 3 C px 128 0.964188 6 C pz
78 0.951621 3 C py 131 0.918479 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173584D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.853874 6 C py 77 -1.459175 3 C px
18 -1.421742 1 Cl pz 50 -1.372034 2 C pz
79 -1.350179 3 C pz 49 -1.296886 2 C py
97 -1.298860 4 H s 107 1.288588 5 H s
6 -1.281242 1 Cl s 150 1.274231 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195742D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.767566 3 C s 51 -2.131019 2 C s
129 -2.138812 6 C s 50 -1.732187 2 C pz
80 1.621841 3 C s 46 -1.550546 2 C pz
18 -1.425273 1 Cl pz 124 1.249182 6 C pz
121 -1.203698 6 C s 43 -1.186410 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254736D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.103559 2 C s 125 -4.084153 6 C s
193 2.583476 9 H s 203 -2.594164 10 H s
43 -2.562254 2 C s 121 2.557113 6 C s
61 -2.142277 2 C dxx 183 2.019128 8 H s
213 -2.004942 11 H s 126 1.876655 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275892D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.075888 3 C s 125 -2.363984 6 C s
47 -2.311799 2 C s 129 2.074513 6 C s
51 2.041402 2 C s 80 -1.952371 3 C s
78 -1.477879 3 C py 193 1.341711 9 H s
203 1.315908 10 H s 62 -1.210730 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306857D+00
MO Center= -3.9D-01, 4.8D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.829869 3 C s 51 -3.112257 2 C s
129 -2.955601 6 C s 126 -1.316530 6 C px
72 -1.101365 3 C s 62 1.068236 2 C dxy
94 -1.000508 3 C dyz 48 0.968448 2 C px
76 -0.887780 3 C s 90 -0.878366 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310233D+00
MO Center= -2.4D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.361566 6 C s 51 -2.110146 2 C s
47 1.858519 2 C s 125 -1.856077 6 C s
43 -1.021992 2 C s 121 0.998461 6 C s
65 0.979983 2 C dyz 137 0.918939 6 C dyz
140 0.884490 6 C dxy 144 0.869454 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348825D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.979128 2 C s 129 -3.948472 6 C s
79 -2.186891 3 C pz 49 -1.598019 2 C py
62 -1.577288 2 C dxy 183 -1.444429 8 H s
213 1.438933 11 H s 78 1.293980 3 C py
193 -1.226407 9 H s 203 1.228625 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391509D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.125162 2 C s 129 -4.081420 6 C s
77 -3.500574 3 C px 125 2.901278 6 C s
47 -2.837230 2 C s 81 2.022354 3 C px
79 -1.864458 3 C pz 49 -1.660066 2 C py
193 1.618192 9 H s 203 -1.547527 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394671D+00
MO Center= -4.6D-01, 6.7D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.915746 6 C s 51 2.817091 2 C s
213 2.543696 11 H s 183 -2.439349 8 H s
107 1.849942 5 H s 48 1.813785 2 C px
97 -1.776616 4 H s 128 1.784019 6 C pz
78 1.752403 3 C py 124 1.700513 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.397039D+00
MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.211196 8 H s 213 2.109297 11 H s
80 1.944333 3 C s 72 -1.664686 3 C s
49 1.627489 2 C py 92 -1.599092 3 C dxz
97 1.579313 4 H s 129 -1.580768 6 C s
107 1.526830 5 H s 51 -1.517771 2 C s
Vector 178 Occ=0.000000D+00 E= 3.412648D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.130287 3 C s 47 -1.822370 2 C s
80 1.821031 3 C s 125 -1.729124 6 C s
94 1.563489 3 C dyz 126 1.523513 6 C px
92 1.484914 3 C dxz 50 -1.147561 2 C pz
65 -1.114266 2 C dyz 78 -1.094721 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488424D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.613521 3 C s 72 2.510724 3 C s
97 -2.471341 4 H s 107 -2.455399 5 H s
47 -2.173428 2 C s 125 -2.159628 6 C s
126 1.909918 6 C px 92 -1.803906 3 C dxz
93 1.775297 3 C dyy 193 -1.696333 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503362D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.762104 3 C dxy 85 -1.398607 3 C dxy
80 1.287321 3 C s 63 1.237928 2 C dxz
140 1.042926 6 C dxy 92 0.927690 3 C dxz
97 0.919628 4 H s 107 0.898064 5 H s
94 -0.888899 3 C dyz 88 0.797315 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556293D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.590378 4 H s 107 -3.590403 5 H s
51 3.521183 2 C s 129 -3.522177 6 C s
75 2.388595 3 C pz 47 -2.365838 2 C s
125 2.376368 6 C s 92 -2.092287 3 C dxz
93 -1.874360 3 C dyy 79 1.858343 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578752D+00
MO Center= -2.5D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.638828 2 C s 129 -2.586923 6 C s
47 -2.029481 2 C s 125 1.823537 6 C s
63 -1.658191 2 C dxz 143 1.532447 6 C dyz
203 -1.497331 10 H s 141 1.361429 6 C dxz
140 1.236913 6 C dxy 183 1.102747 8 H s
Vector 183 Occ=0.000000D+00 E= 3.584269D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.766692 9 H s 203 2.548526 10 H s
95 -2.421415 3 C dzz 76 2.176020 3 C s
61 -2.066096 2 C dxx 94 1.955631 3 C dyz
72 -1.888298 3 C s 213 -1.842403 11 H s
183 -1.667576 8 H s 141 -1.575612 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677639D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.492732 3 C s 51 -4.758779 2 C s
129 -4.728551 6 C s 98 -1.142454 4 H s
108 -1.140097 5 H s 122 -1.089747 6 C px
130 1.000846 6 C px 91 -0.987142 3 C dxy
203 0.945336 10 H s 193 0.924946 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715851D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.140148 6 C s 51 2.122760 2 C s
48 1.248989 2 C px 52 1.214250 2 C px
125 -1.165725 6 C s 47 1.155269 2 C s
128 1.094462 6 C pz 6 -0.981822 1 Cl s
150 0.981203 7 Cl s 79 -0.968219 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770591D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.085173 3 C s 129 -1.844814 6 C s
51 -1.825006 2 C s 76 1.714300 3 C s
125 -0.957992 6 C s 47 -0.941082 2 C s
57 -0.584126 2 C dxz 48 -0.575409 2 C px
166 0.561701 7 Cl s 22 0.558638 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779532D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.878319 2 C s 125 -0.856662 6 C s
129 0.690533 6 C s 141 -0.691236 6 C dxz
51 -0.672714 2 C s 62 0.638083 2 C dxy
79 -0.531556 3 C pz 140 -0.504851 6 C dxy
213 -0.504378 11 H s 183 0.501208 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826000D+00
MO Center= -6.0D-01, 8.5D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.713672 3 C s 51 -2.778848 2 C s
129 -2.792434 6 C s 76 -1.711077 3 C s
78 1.178705 3 C py 97 -1.184365 4 H s
107 -1.181482 5 H s 72 1.089939 3 C s
108 -0.988120 5 H s 98 -0.977169 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844356D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.350859 3 C pz 193 -1.223605 9 H s
203 1.223118 10 H s 98 1.061450 4 H s
79 1.044511 3 C pz 108 -1.044426 5 H s
78 -1.017578 3 C py 61 0.974164 2 C dxx
43 0.900295 2 C s 121 -0.901802 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879751D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.188201 3 C s 129 -1.941919 6 C s
51 -1.919243 2 C s 82 -0.671239 3 C py
97 -0.608069 4 H s 128 0.606211 6 C pz
107 -0.599306 5 H s 6 -0.592106 1 Cl s
150 -0.594253 7 Cl s 100 -0.585844 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918448D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.968757 2 C s 129 -2.946811 6 C s
79 -1.611482 3 C pz 49 -1.130305 2 C py
6 0.965327 1 Cl s 150 -0.961837 7 Cl s
47 -0.893136 2 C s 125 0.870455 6 C s
81 0.835639 3 C px 126 -0.828479 6 C px
Vector 192 Occ=0.000000D+00 E= 3.945039D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.484969 2 C s 129 -2.441007 6 C s
50 -1.173905 2 C pz 127 0.969104 6 C py
81 0.855117 3 C px 82 0.817445 3 C py
77 -0.782321 3 C px 191 0.660196 8 H pz
130 0.652087 6 C px 98 -0.620589 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948707D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368726 3 C s 50 -1.430100 2 C pz
80 1.258895 3 C s 72 -1.236694 3 C s
125 -1.064873 6 C s 47 -1.053499 2 C s
127 -1.007525 6 C py 6 -0.960140 1 Cl s
150 -0.958323 7 Cl s 126 0.917495 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026541D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.577886 2 C s 129 -3.578817 6 C s
22 -1.237581 1 Cl s 166 1.239606 7 Cl s
77 -1.200812 3 C px 193 -1.204082 9 H s
203 1.204015 10 H s 122 -1.046563 6 C px
81 0.785214 3 C px 209 -0.744433 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048295D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.387372 3 C s 47 -2.890332 2 C s
125 -2.865327 6 C s 80 2.521032 3 C s
78 -1.358987 3 C py 72 -1.230147 3 C s
48 -1.202846 2 C px 126 1.132635 6 C px
51 -1.091241 2 C s 129 -1.037992 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086483D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.464024 2 C s 129 -4.459956 6 C s
22 -2.098645 1 Cl s 166 2.094547 7 Cl s
125 -1.683993 6 C s 47 1.674111 2 C s
6 1.168416 1 Cl s 150 -1.166143 7 Cl s
73 -1.090339 3 C px 184 -1.033305 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133521D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.817840 3 C s 76 2.653348 3 C s
72 -1.413856 3 C s 78 -1.370319 3 C py
95 -1.152961 3 C dzz 77 0.998581 3 C px
61 -0.909033 2 C dxx 79 -0.890367 3 C pz
126 -0.884117 6 C px 47 0.845710 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314143D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.746260 1 Cl s 150 5.760657 7 Cl s
51 4.109833 2 C s 129 4.114033 6 C s
22 -3.990721 1 Cl s 166 -3.995562 7 Cl s
5 2.756106 1 Cl s 149 2.763336 7 Cl s
37 -2.218383 1 Cl dzz 179 -2.166789 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391687D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.651992 1 Cl s 150 -8.608391 7 Cl s
5 4.695057 1 Cl s 149 -4.671768 7 Cl s
32 -3.237556 1 Cl dxx 35 -3.219610 1 Cl dyy
176 3.214634 7 Cl dxx 179 3.159905 7 Cl dyy
181 3.173492 7 Cl dzz 37 -3.138726 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404379D+00
MO Center= -4.4D-03, 1.3D-02, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.772766 7 Cl s 6 6.729689 1 Cl s
149 3.564073 7 Cl s 5 3.539228 1 Cl s
32 -2.533578 1 Cl dxx 35 -2.529108 1 Cl dyy
176 -2.531881 7 Cl dxx 181 -2.490123 7 Cl dzz
179 -2.462447 7 Cl dyy 37 -2.374172 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640105D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.580928 6 C s 51 5.530893 2 C s
22 -1.968907 1 Cl s 166 1.973607 7 Cl s
73 1.420631 3 C px 122 1.158621 6 C px
214 1.006741 11 H s 77 0.998126 3 C px
184 -1.001346 8 H s 45 0.991631 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731314D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.574041 3 C s 51 -3.636791 2 C s
129 -3.583490 6 C s 76 -1.813404 3 C s
72 1.431155 3 C s 47 1.367235 2 C s
125 1.372284 6 C s 90 1.161537 3 C dxx
93 0.975984 3 C dyy 45 -0.916589 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857034D+00
MO Center= -3.3D-01, 2.2D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.205469 6 C s 51 2.087759 2 C s
52 1.477607 2 C px 131 1.009799 6 C py
184 -0.947818 8 H s 214 0.893151 11 H s
132 0.840172 6 C pz 183 0.843203 8 H s
213 -0.805957 11 H s 44 -0.720572 2 C px
Vector 204 Occ=0.000000D+00 E= 4.859344D+00
MO Center= -2.5D-01, 5.7D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.809876 3 C s 51 -1.443385 2 C s
76 -1.270575 3 C s 129 -1.226673 6 C s
72 1.141932 3 C s 44 -1.053380 2 C px
203 -0.937916 10 H s 193 -0.917108 9 H s
95 0.907204 3 C dzz 93 0.877447 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.922437D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360966 6 C s 51 2.348954 2 C s
82 1.243649 3 C py 75 1.213792 3 C pz
97 1.105268 4 H s 107 -1.105951 5 H s
83 -1.067757 3 C pz 98 -1.050793 4 H s
108 1.049271 5 H s 74 -0.892165 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590098D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.419143 2 C s 125 -6.401102 6 C s
43 4.218611 2 C s 121 -4.188010 6 C s
55 -2.266916 2 C dxx 58 -2.273947 2 C dyy
60 -2.278228 2 C dzz 136 2.264167 6 C dyy
138 2.263926 6 C dzz 133 2.249682 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598032D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.172332 6 C s 47 4.109831 2 C s
121 4.074784 6 C s 43 4.033642 2 C s
76 3.598932 3 C s 72 3.322290 3 C s
133 -2.022439 6 C dxx 136 -1.996404 6 C dyy
138 -1.991692 6 C dzz 55 -1.978100 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677056D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.728231 3 C s 72 5.020078 3 C s
47 -4.192327 2 C s 125 -4.156165 6 C s
87 -2.774348 3 C dyy 89 -2.779800 3 C dzz
84 -2.743720 3 C dxx 95 -2.641564 3 C dzz
93 -2.581784 3 C dyy 90 -2.504084 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415836D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.819862 7 Cl s 6 3.768042 1 Cl s
149 3.428107 7 Cl s 5 3.380442 1 Cl s
147 -2.238098 7 Cl s 3 -2.207475 1 Cl s
170 -1.869749 7 Cl dxx 173 -1.869704 7 Cl dyy
175 -1.870163 7 Cl dzz 26 -1.842224 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416863D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.809322 1 Cl s 150 -3.756713 7 Cl s
5 3.478618 1 Cl s 149 -3.431711 7 Cl s
3 -2.238196 1 Cl s 147 2.207571 7 Cl s
26 -1.875835 1 Cl dxx 29 -1.877937 1 Cl dyy
31 -1.881691 1 Cl dzz 170 1.851757 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582024D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.102535 1 Cl py 8 2.085876 1 Cl py
156 2.076212 7 Cl pz 153 2.059884 7 Cl pz
14 -1.499152 1 Cl py 159 -1.481726 7 Cl pz
10 -1.206635 1 Cl px 7 -1.197164 1 Cl px
154 -0.986488 7 Cl px 151 -0.978569 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584931D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.346350 1 Cl py 8 2.328246 1 Cl py
156 -1.865127 7 Cl pz 153 -1.850836 7 Cl pz
14 -1.674969 1 Cl py 154 1.426247 7 Cl px
151 1.415155 7 Cl px 159 1.332135 7 Cl pz
157 -1.017502 7 Cl px 17 0.918151 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597538D+01
MO Center= 2.4D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.326670 1 Cl px 7 2.311447 1 Cl px
154 1.707063 7 Cl px 151 1.695717 7 Cl px
13 -1.678019 1 Cl px 155 1.604806 7 Cl py
152 1.594422 7 Cl py 157 -1.229705 7 Cl px
158 -1.158637 7 Cl py 129 1.109752 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600795D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.240262 3 C s 10 2.099245 1 Cl px
7 2.086036 1 Cl px 154 -2.047271 7 Cl px
151 -2.034222 7 Cl px 13 -1.516469 1 Cl px
157 1.477125 7 Cl px 155 -1.268907 7 Cl py
152 -1.261015 7 Cl py 11 1.225949 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695654D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.486948 1 Cl pz 12 2.480213 1 Cl pz
152 1.960226 7 Cl py 155 1.954820 7 Cl py
15 -1.944698 1 Cl pz 158 -1.534213 7 Cl py
18 1.462977 1 Cl pz 153 -1.281634 7 Cl pz
156 -1.278062 7 Cl pz 76 -1.246040 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725322D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539679 1 Cl pz 12 2.527116 1 Cl pz
47 -2.191703 2 C s 125 2.190810 6 C s
15 -2.011710 1 Cl pz 152 -1.816542 7 Cl py
155 -1.807259 7 Cl py 18 1.548047 1 Cl pz
158 1.442746 7 Cl py 153 1.428854 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476779D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.931710 3 C s 125 3.958605 6 C s
47 3.933837 2 C s 72 3.787482 3 C s
43 3.310882 2 C s 121 3.321349 6 C s
68 -2.885146 3 C s 39 -2.438320 2 C s
117 -2.448572 6 C s 80 -2.142977 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495186D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566161 2 C s 125 -7.563224 6 C s
43 3.528028 2 C s 121 -3.519693 6 C s
39 -3.192976 2 C s 117 3.188566 6 C s
61 -2.456661 2 C dxx 142 2.403648 6 C dyy
66 -2.274093 2 C dzz 144 2.245399 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549476D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.712942 3 C s 47 -5.917154 2 C s
125 -5.901239 6 C s 72 3.570839 3 C s
68 -3.506801 3 C s 95 -2.715058 3 C dzz
80 2.645477 3 C s 93 -2.639351 3 C dyy
90 -2.566654 3 C dxx 87 -2.149619 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211389D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411771 7 Cl s 2 1.386846 1 Cl s
147 -1.259677 7 Cl s 3 -1.237434 1 Cl s
145 -1.109497 7 Cl s 1 -1.089909 1 Cl s
150 0.861250 7 Cl s 6 0.846206 1 Cl s
149 0.768511 7 Cl s 5 0.754728 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411836 1 Cl s 146 -1.386912 7 Cl s
3 -1.260002 1 Cl s 147 1.237762 7 Cl s
1 -1.109510 1 Cl s 145 1.089923 7 Cl s
6 0.856997 1 Cl s 150 -0.841705 7 Cl s
5 0.779646 1 Cl s 149 -0.766082 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050109D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565149 6 C s 117 0.455339 6 C s
125 0.058200 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050091D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565149 2 C s 39 0.455337 2 C s
47 0.058143 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044529D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064883 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778016D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609979 7 Cl s 147 0.503236 7 Cl s
146 -0.328079 7 Cl s 145 -0.121796 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777911D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609979 1 Cl s 3 0.503235 1 Cl s
2 -0.328079 1 Cl s 1 -0.121796 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513466D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992564 7 Cl py 153 -0.625681 7 Cl pz
151 -0.372833 7 Cl px 155 0.266511 7 Cl py
156 -0.168000 7 Cl pz 154 -0.100109 7 Cl px
158 0.043463 7 Cl py 159 -0.027383 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513361D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195068 1 Cl pz 12 0.320886 1 Cl pz
7 -0.275234 1 Cl px 8 -0.108263 1 Cl py
10 -0.073902 1 Cl px 15 0.052320 1 Cl pz
11 -0.029069 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505492D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043387 7 Cl pz 152 0.653845 7 Cl py
156 0.280133 7 Cl pz 155 0.175547 7 Cl py
159 0.045425 7 Cl pz 158 0.028465 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505389D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996641 1 Cl px 8 -0.703919 1 Cl py
10 0.267581 1 Cl px 11 -0.188994 1 Cl py
9 0.165771 1 Cl pz 12 0.044505 1 Cl pz
13 0.043380 1 Cl px 14 -0.030661 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503907D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173859 7 Cl px 152 0.321319 7 Cl py
154 0.315102 7 Cl px 153 -0.189758 7 Cl pz
155 0.086252 7 Cl py 156 -0.050939 7 Cl pz
157 0.050248 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503802D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004810 1 Cl py 7 0.668945 1 Cl px
11 0.269725 1 Cl py 9 0.245088 1 Cl pz
10 0.179565 1 Cl px 12 0.065789 1 Cl pz
14 0.043028 1 Cl py 13 0.028614 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126889D+00
MO Center= -4.9D-02, 6.9D-02, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366039 1 Cl s 149 0.366275 7 Cl s
43 0.204892 2 C s 121 0.205005 6 C s
4 -0.200410 1 Cl s 148 -0.200524 7 Cl s
72 0.162352 3 C s 6 0.113379 1 Cl s
150 0.113392 7 Cl s 3 -0.109091 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099974D+00
MO Center= 8.9D-02, -1.2D-01, -7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449151 1 Cl s 149 -0.449302 7 Cl s
4 -0.245964 1 Cl s 148 0.246043 7 Cl s
43 0.171077 2 C s 121 -0.170876 6 C s
6 0.148288 1 Cl s 150 -0.148344 7 Cl s
3 -0.133934 1 Cl s 147 0.133976 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950376D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341592 1 Cl s 149 0.341191 7 Cl s
72 -0.326615 3 C s 4 -0.185096 1 Cl s
148 -0.184874 7 Cl s 43 -0.150032 2 C s
121 -0.150225 6 C s 6 0.127383 1 Cl s
150 0.127228 7 Cl s 68 0.118613 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006622D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313418 2 C s 121 -0.313390 6 C s
5 -0.258916 1 Cl s 149 0.259004 7 Cl s
4 0.140483 1 Cl s 148 -0.140515 7 Cl s
6 -0.116628 1 Cl s 150 0.116602 7 Cl s
39 -0.102502 2 C s 117 0.102482 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189452D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260045 3 C s 43 -0.214961 2 C s
121 -0.214986 6 C s 5 0.174541 1 Cl s
149 0.174521 7 Cl s 76 0.137491 3 C s
6 0.097858 1 Cl s 150 0.097911 7 Cl s
122 -0.096187 6 C px 4 -0.094965 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167866D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184723 2 C px 80 -0.179947 3 C s
193 -0.144521 9 H s 203 -0.144695 10 H s
40 0.126922 2 C px 123 -0.116645 6 C py
48 0.108290 2 C px 16 0.107187 1 Cl px
74 -0.107599 3 C py 124 -0.107582 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068171D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.167973 3 C pz 18 0.153658 1 Cl pz
51 -0.135519 2 C s 129 0.134813 6 C s
124 -0.131465 6 C pz 45 0.127526 2 C py
160 0.126569 7 Cl px 71 -0.115481 3 C pz
97 0.115809 4 H s 107 -0.115703 5 H s
Vector 21 Occ=1.000000D+00 E=-6.663574D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185792 1 Cl pz 162 0.167930 7 Cl pz
73 0.152449 3 C px 123 0.145723 6 C py
161 -0.139916 7 Cl py 45 -0.132694 2 C py
46 -0.129397 2 C pz 122 -0.127860 6 C px
9 -0.118045 1 Cl pz 6 -0.114914 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.479604D-01
MO Center= 6.0D-02, -8.2D-02, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263568 1 Cl pz 161 0.245457 7 Cl py
9 -0.166384 1 Cl pz 152 -0.154320 7 Cl py
124 0.150144 6 C pz 46 -0.145187 2 C pz
160 -0.126117 7 Cl px 15 0.122239 1 Cl pz
6 -0.121432 1 Cl s 150 -0.121005 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.250105D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197618 2 C px 16 0.161232 1 Cl px
48 0.156360 2 C px 122 0.156382 6 C px
73 -0.134233 3 C px 193 -0.131967 9 H s
203 0.131814 10 H s 40 0.131128 2 C px
160 0.128023 7 Cl px 124 0.103647 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039502D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203160 7 Cl pz 17 0.184238 1 Cl py
74 -0.146310 3 C py 18 -0.130782 1 Cl pz
153 -0.125526 7 Cl pz 97 -0.122316 4 H s
107 -0.122426 5 H s 78 -0.115733 3 C py
45 0.115035 2 C py 8 -0.112629 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.795565D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192685 1 Cl pz 75 0.186206 3 C pz
161 -0.184037 7 Cl py 97 -0.171980 4 H s
107 0.171850 5 H s 51 -0.156009 2 C s
129 0.155945 6 C s 79 0.140404 3 C pz
74 -0.139573 3 C py 71 0.128548 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384357D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433390 3 C s 160 0.380087 7 Cl px
17 -0.287027 1 Cl py 16 -0.247039 1 Cl px
163 0.229304 7 Cl px 151 -0.226933 7 Cl px
8 0.171458 1 Cl py 20 -0.170564 1 Cl py
157 0.170028 7 Cl px 19 -0.153507 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260048D-01
MO Center= 7.2D-02, -1.0D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357008 7 Cl px 17 0.286918 1 Cl py
16 0.242685 1 Cl px 163 0.219525 7 Cl px
151 -0.213167 7 Cl px 20 0.175196 1 Cl py
8 -0.170682 1 Cl py 157 0.160506 7 Cl px
19 0.151542 1 Cl px 7 -0.144925 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031277D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334992 7 Cl pz 16 0.276019 1 Cl px
17 -0.274804 1 Cl py 165 0.211541 7 Cl pz
153 -0.201318 7 Cl pz 161 0.190013 7 Cl py
19 0.177346 1 Cl px 20 -0.167280 1 Cl py
7 -0.165271 1 Cl px 8 0.163687 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517399D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318531 7 Cl pz 80 -0.301916 3 C s
16 0.295431 1 Cl px 17 -0.226445 1 Cl py
165 -0.204889 7 Cl pz 161 -0.197321 7 Cl py
19 0.192153 1 Cl px 153 0.188622 7 Cl pz
7 -0.175831 1 Cl px 20 -0.144995 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722546D-01
MO Center= -1.4D-03, 1.3D-02, 1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.855769 6 C s 51 1.845904 2 C s
80 -1.361558 3 C s 166 -1.189128 7 Cl s
22 -1.180872 1 Cl s 47 0.803202 2 C s
125 0.804852 6 C s 54 -0.493742 2 C pz
131 -0.470683 6 C py 21 -0.408832 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.646890D-01
MO Center= -1.1D-02, 6.5D-03, -2.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.215843 2 C s 129 -1.203962 6 C s
22 -1.066348 1 Cl s 166 1.059718 7 Cl s
54 -0.515204 2 C pz 25 -0.406352 1 Cl pz
47 0.391958 2 C s 125 -0.386693 6 C s
131 0.380084 6 C py 21 -0.374266 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436096D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.096268 3 C s 76 0.853963 3 C s
185 -0.759557 8 H s 215 -0.761381 11 H s
53 -0.514907 2 C py 195 -0.509630 9 H s
205 -0.511578 10 H s 22 0.490835 1 Cl s
166 0.490868 7 Cl s 131 0.431695 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178300D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.047684 5 H s 99 1.013055 4 H s
129 -0.842628 6 C s 51 0.783591 2 C s
215 0.784461 11 H s 195 -0.773032 9 H s
205 0.746627 10 H s 185 -0.733804 8 H s
83 0.694742 3 C pz 108 -0.420887 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175479D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.730384 3 C s 51 -1.445972 2 C s
129 -1.410583 6 C s 185 1.204707 8 H s
215 1.172639 11 H s 99 -0.753546 4 H s
109 -0.706679 5 H s 76 0.678619 3 C s
205 -0.622106 10 H s 195 -0.589408 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046096D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.505405 6 C py 195 1.467715 9 H s
205 -1.466258 10 H s 99 1.339818 4 H s
109 -1.343144 5 H s 82 -1.183359 3 C py
54 -1.119542 2 C pz 81 -1.072765 3 C px
52 1.013821 2 C px 22 -0.867870 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.599994D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.065557 3 C s 51 -2.259945 2 C s
129 -2.267626 6 C s 195 1.955127 9 H s
205 1.959212 10 H s 99 -1.414318 4 H s
109 -1.412616 5 H s 215 -0.837085 11 H s
53 -0.830427 2 C py 185 -0.829656 8 H s
Vector 37 Occ=0.000000D+00 E=-8.225054D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.076965 3 C s 51 -10.292832 2 C s
129 -10.298158 6 C s 82 -2.983682 3 C py
130 2.876775 6 C px 52 -2.240466 2 C px
81 2.177039 3 C px 53 -2.123463 2 C py
76 2.068625 3 C s 83 -1.914559 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.501897D-02
MO Center= -8.7D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.422592 8 H s 215 -2.424345 11 H s
195 -1.320333 9 H s 205 1.318599 10 H s
99 1.259129 4 H s 109 -1.260527 5 H s
132 -1.061830 6 C pz 54 -1.018299 2 C pz
22 -0.697104 1 Cl s 166 0.685205 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.077836D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.106543 2 C s 129 -5.064608 6 C s
130 2.758267 6 C px 53 2.269269 2 C py
52 1.936120 2 C px 83 1.878082 3 C pz
99 1.624785 4 H s 109 -1.623387 5 H s
22 -1.393090 1 Cl s 166 1.385685 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038501D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.347217 3 C s 22 -2.596418 1 Cl s
166 -2.606362 7 Cl s 129 1.688179 6 C s
51 1.667774 2 C s 54 -1.617192 2 C pz
82 -1.522463 3 C py 131 -1.375930 6 C py
25 -1.198284 1 Cl pz 81 1.118099 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054285D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.672314 2 C s 129 -4.672659 6 C s
22 -2.655752 1 Cl s 166 2.620464 7 Cl s
99 -2.415497 4 H s 109 2.417692 5 H s
131 2.044064 6 C py 185 -2.004262 8 H s
215 2.005034 11 H s 81 -1.981236 3 C px
Vector 42 Occ=0.000000D+00 E=-3.282595D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.905845 3 C s 51 -2.113197 2 C s
129 -1.967360 6 C s 166 -1.634243 7 Cl s
22 -1.601399 1 Cl s 25 -1.353003 1 Cl pz
167 1.323118 7 Cl px 195 0.980724 9 H s
205 0.976033 10 H s 131 -0.776916 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761836D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.652529 3 C s 51 -8.740567 2 C s
129 -8.672196 6 C s 130 3.606700 6 C px
82 -2.535819 3 C py 54 -2.316352 2 C pz
52 -2.169956 2 C px 53 -2.034705 2 C py
81 1.835338 3 C px 76 1.740599 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635490D-02
MO Center= 3.5D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.410546 6 C s 51 10.327587 2 C s
81 4.631565 3 C px 130 3.387338 6 C px
53 3.304246 2 C py 83 2.261905 3 C pz
82 1.900893 3 C py 54 1.661595 2 C pz
25 -1.343379 1 Cl pz 167 -1.205321 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.442157D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.943722 3 C s 51 -2.980134 2 C s
129 -2.971178 6 C s 76 -1.690137 3 C s
166 1.556857 7 Cl s 22 1.542576 1 Cl s
82 -1.532183 3 C py 99 -1.241415 4 H s
131 1.246923 6 C py 109 -1.229466 5 H s
Vector 46 Occ=0.000000D+00 E=-9.905796D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.442053 2 C s 129 -3.163325 6 C s
53 2.220943 2 C py 132 -1.917398 6 C pz
22 -1.795273 1 Cl s 166 1.788057 7 Cl s
131 1.613782 6 C py 54 -1.530872 2 C pz
83 1.461709 3 C pz 130 1.286770 6 C px
Vector 47 Occ=0.000000D+00 E=-8.968852D-03
MO Center= 6.5D-02, -8.2D-02, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.084631 2 C s 129 -2.734355 6 C s
81 1.905693 3 C px 53 1.875536 2 C py
132 -1.786489 6 C pz 169 1.402079 7 Cl pz
24 -1.298886 1 Cl py 82 1.297145 3 C py
22 -1.020414 1 Cl s 166 1.007208 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.862812D-03
MO Center= 7.5D-02, -9.5D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.221589 3 C s 129 -9.463598 6 C s
51 -9.333282 2 C s 82 -1.925962 3 C py
205 1.793786 10 H s 195 1.762132 9 H s
81 1.465625 3 C px 99 -1.247113 4 H s
109 -1.219170 5 H s 83 -1.210684 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.764256D-03
MO Center= -3.6D-01, 5.1D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.027137 2 C s 129 -13.085336 6 C s
83 3.893315 3 C pz 81 3.397233 3 C px
22 -3.074567 1 Cl s 166 3.072714 7 Cl s
205 2.884273 10 H s 195 -2.866432 9 H s
99 2.763542 4 H s 109 -2.766571 5 H s
Vector 50 Occ=0.000000D+00 E= 9.923364D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.225310 2 C s 129 11.156250 6 C s
80 -8.274037 3 C s 82 3.497989 3 C py
81 -2.545961 3 C px 132 -2.505428 6 C pz
185 -2.329388 8 H s 215 -2.335021 11 H s
83 2.277005 3 C pz 195 -2.011835 9 H s
Vector 51 Occ=0.000000D+00 E= 1.348811D-02
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.530538 2 C s 129 -20.532175 6 C s
52 8.640901 2 C px 22 -7.892244 1 Cl s
166 7.886742 7 Cl s 195 7.336600 9 H s
205 -7.317988 10 H s 131 7.198502 6 C py
185 -4.811520 8 H s 215 4.803528 11 H s
Vector 52 Occ=0.000000D+00 E= 1.466698D-02
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.673910 3 C s 129 -4.624280 6 C s
51 -4.535996 2 C s 185 3.988349 8 H s
215 3.999012 11 H s 99 -3.538588 4 H s
109 -3.536966 5 H s 52 -2.669142 2 C px
132 2.593553 6 C pz 205 -2.270664 10 H s
Vector 53 Occ=0.000000D+00 E= 2.735706D-02
MO Center= -1.1D+00, 1.3D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.806142 6 C s 51 -11.398038 2 C s
81 -6.708655 3 C px 99 5.606020 4 H s
109 -5.623077 5 H s 82 -5.057230 3 C py
205 -4.083831 10 H s 195 3.811931 9 H s
185 -3.777668 8 H s 53 -3.633416 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773662D-02
MO Center= 3.8D-01, -4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.104054 2 C s 215 -4.623424 11 H s
185 -3.783692 8 H s 129 3.707848 6 C s
80 3.466724 3 C s 76 2.919504 3 C s
130 2.757789 6 C px 52 -2.302428 2 C px
23 1.978697 1 Cl px 168 -1.963074 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.913116D-02
MO Center= 8.2D-03, -1.1D-02, -7.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.913205 3 C pz 185 6.918154 8 H s
215 -6.921764 11 H s 99 5.552580 4 H s
109 -5.535246 5 H s 53 5.465101 2 C py
132 -4.357381 6 C pz 81 4.153442 3 C px
130 3.423278 6 C px 51 3.266770 2 C s
Vector 56 Occ=0.000000D+00 E= 4.014237D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.832987 3 C pz 52 -5.066962 2 C px
132 -4.657713 6 C pz 99 4.353488 4 H s
109 -4.334221 5 H s 185 3.633703 8 H s
215 -3.627026 11 H s 82 -3.542368 3 C py
129 3.379921 6 C s 51 -3.301203 2 C s
Vector 57 Occ=0.000000D+00 E= 4.625540D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.108532 3 C s 51 -14.700525 2 C s
129 -14.606401 6 C s 205 6.176184 10 H s
195 6.137732 9 H s 109 -4.598990 5 H s
99 -4.553470 4 H s 53 -4.380714 2 C py
132 -3.382419 6 C pz 166 3.380449 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.155678D-02
MO Center= 3.1D-02, -4.6D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.398936 1 Cl s 166 -10.366270 7 Cl s
54 8.247866 2 C pz 81 6.038463 3 C px
82 5.809770 3 C py 131 -5.182477 6 C py
130 4.872655 6 C px 132 4.300860 6 C pz
129 -3.571848 6 C s 51 3.450082 2 C s
Vector 59 Occ=0.000000D+00 E= 7.907847D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.861973 3 C s 129 -22.689430 6 C s
51 -22.410392 2 C s 130 9.762935 6 C px
82 -8.783823 3 C py 54 -7.647297 2 C pz
81 6.490662 3 C px 22 -5.844059 1 Cl s
53 -5.797017 2 C py 166 -5.812308 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.377398D-02
MO Center= -8.3D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.731087 6 C s 51 17.251297 2 C s
166 -15.090404 7 Cl s 22 -15.010643 1 Cl s
80 -13.986345 3 C s 131 -5.900348 6 C py
25 -4.632136 1 Cl pz 52 4.638299 2 C px
54 -3.675664 2 C pz 169 2.980564 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208283D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.703185 2 C s 129 -30.441279 6 C s
81 12.821053 3 C px 130 9.791407 6 C px
53 8.167858 2 C py 82 7.048555 3 C py
22 -6.193176 1 Cl s 166 6.119432 7 Cl s
52 5.254530 2 C px 83 3.692250 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039361D-01
MO Center= 3.5D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.345729 6 C s 51 14.638237 2 C s
52 10.244109 2 C px 131 7.707252 6 C py
195 5.797462 9 H s 205 -5.750215 10 H s
130 5.120792 6 C px 215 4.985195 11 H s
185 -4.866125 8 H s 83 4.775090 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099742D-01
MO Center= -4.6D-02, 6.9D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.977238 2 C s 129 32.785703 6 C s
80 -29.099616 3 C s 22 -11.225821 1 Cl s
166 -11.264496 7 Cl s 76 -7.343801 3 C s
185 -4.252211 8 H s 215 -4.181926 11 H s
184 -3.779712 8 H s 214 -3.739850 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489834D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.587358 2 C s 129 -56.303483 6 C s
22 -20.284469 1 Cl s 166 20.348524 7 Cl s
81 9.977497 3 C px 52 8.365723 2 C px
131 8.346261 6 C py 130 6.484142 6 C px
53 5.797505 2 C py 25 -5.002125 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664486D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.062909 3 C s 22 -10.783999 1 Cl s
166 -10.593325 7 Cl s 129 -10.341037 6 C s
51 -9.798550 2 C s 82 -5.943021 3 C py
54 -5.452767 2 C pz 98 -5.150837 4 H s
108 -5.121270 5 H s 81 4.434087 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964143D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.630997 3 C s 51 4.967732 2 C s
129 4.814234 6 C s 80 -3.551102 3 C s
72 -3.098675 3 C s 82 2.485877 3 C py
98 -1.910730 4 H s 108 -1.903624 5 H s
81 -1.790367 3 C px 47 -1.738791 2 C s
Vector 67 Occ=0.000000D+00 E= 2.078176D-01
MO Center= 1.9D-02, -2.2D-02, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.046544 3 C s 166 -2.953206 7 Cl s
22 -2.871772 1 Cl s 54 -1.786780 2 C pz
82 -1.727548 3 C py 125 -1.414101 6 C s
47 -1.376487 2 C s 81 1.232172 3 C px
130 1.175124 6 C px 83 -1.129067 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270518D-01
MO Center= -2.5D-02, 4.3D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.652414 2 C s 125 -5.606758 6 C s
150 2.584514 7 Cl s 6 -2.555349 1 Cl s
52 -2.214417 2 C px 43 -1.869965 2 C s
121 1.856168 6 C s 81 1.714511 3 C px
131 -1.563763 6 C py 21 -1.464223 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362566D-01
MO Center= -8.0D-02, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.250237 2 C s 129 18.366132 6 C s
22 -10.282128 1 Cl s 166 -10.265063 7 Cl s
214 -4.045637 11 H s 184 -4.003081 8 H s
25 -3.525081 1 Cl pz 131 -3.118407 6 C py
98 -2.911266 4 H s 185 -2.790326 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377735D-01
MO Center= -1.6D-01, 1.9D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.881730 6 C s 51 -7.398125 2 C s
82 -5.119939 3 C py 83 4.398212 3 C pz
109 -3.784397 5 H s 99 3.538937 4 H s
81 -3.442418 3 C px 108 -2.955703 5 H s
54 -2.860604 2 C pz 130 -2.679016 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379814D-01
MO Center= -4.8D-02, 8.9D-02, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.687268 3 C s 129 -7.072229 6 C s
51 -6.355343 2 C s 76 4.752749 3 C s
47 -4.623259 2 C s 125 -4.562916 6 C s
52 4.431295 2 C px 131 -3.904637 6 C py
205 3.622649 10 H s 195 3.406242 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399964D-01
MO Center= 3.9D-02, -8.6D-02, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.554182 2 C px 131 5.287007 6 C py
195 4.373790 9 H s 205 -4.273012 10 H s
51 3.414278 2 C s 83 3.350005 3 C pz
129 -3.291658 6 C s 130 2.903526 6 C px
82 -2.503865 3 C py 109 -2.272380 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620166D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.319111 6 C s 51 7.248257 2 C s
132 5.544512 6 C pz 52 5.314034 2 C px
83 -5.158160 3 C pz 185 -5.017388 8 H s
215 5.036017 11 H s 125 -3.489228 6 C s
47 3.445968 2 C s 53 -3.409266 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710386D-01
MO Center= 3.0D-02, -3.6D-02, -1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.875785 3 C s 51 -12.987286 2 C s
129 -13.018735 6 C s 76 -8.000647 3 C s
47 6.438648 2 C s 125 6.436639 6 C s
130 3.359864 6 C px 82 -2.379169 3 C py
53 -2.242357 2 C py 52 -2.197241 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819407D-01
MO Center= 4.4D-02, -5.8D-02, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.349475 6 C s 51 11.290275 2 C s
83 -5.644880 3 C pz 99 -4.797215 4 H s
109 4.789129 5 H s 52 4.673920 2 C px
82 4.457288 3 C py 22 -4.036727 1 Cl s
166 4.026816 7 Cl s 185 -3.751344 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882925D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.760060 3 C s 129 -4.660699 6 C s
51 -4.497087 2 C s 76 -3.256898 3 C s
82 -2.398414 3 C py 81 1.778081 3 C px
6 -1.731294 1 Cl s 150 -1.717980 7 Cl s
83 -1.585589 3 C pz 22 -1.535127 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024652D-01
MO Center= 4.3D-03, -2.7D-03, 1.1D-05, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.833282 2 C s 129 -19.851890 6 C s
81 5.003591 3 C px 166 4.459848 7 Cl s
22 -4.423218 1 Cl s 52 4.072526 2 C px
130 3.809031 6 C px 82 3.055260 3 C py
214 2.296511 11 H s 184 -2.284730 8 H s
Vector 78 Occ=0.000000D+00 E= 3.140594D-01
MO Center= 3.1D-02, -3.6D-02, -8.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.951550 3 C s 51 -8.814116 2 C s
129 -8.832110 6 C s 47 -4.798176 2 C s
125 -4.816070 6 C s 76 -3.055458 3 C s
130 2.286244 6 C px 53 -1.820699 2 C py
82 -1.792964 3 C py 164 1.685399 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189467D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.398179 2 C s 129 -4.266390 6 C s
52 3.000159 2 C px 205 -2.254276 10 H s
195 2.214740 9 H s 131 2.013481 6 C py
215 1.974471 11 H s 185 -1.955168 8 H s
130 1.780537 6 C px 132 1.460541 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329347D-01
MO Center= 1.6D-02, -2.6D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.913656 1 Cl s 166 8.886202 7 Cl s
80 -6.226138 3 C s 131 4.525139 6 C py
51 -4.323628 2 C s 129 -4.247443 6 C s
52 -4.149976 2 C px 195 -2.828415 9 H s
205 -2.835162 10 H s 184 2.505153 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356817D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.431362 2 C s 129 -3.348132 6 C s
166 2.045430 7 Cl s 52 -2.016419 2 C px
22 -1.959172 1 Cl s 195 -1.957504 9 H s
205 1.904678 10 H s 82 1.824428 3 C py
131 -1.754282 6 C py 50 -1.499650 2 C pz
Vector 82 Occ=0.000000D+00 E= 3.427386D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.774053 3 C s 51 -13.165436 2 C s
129 -13.168939 6 C s 166 4.442221 7 Cl s
22 4.261794 1 Cl s 130 2.672526 6 C px
53 -2.010361 2 C py 52 -1.844115 2 C px
109 -1.638181 5 H s 167 -1.644295 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.463954D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.885836 6 C s 47 6.840056 2 C s
22 -5.202225 1 Cl s 166 5.043518 7 Cl s
82 -4.415053 3 C py 81 -4.046262 3 C px
131 3.432886 6 C py 54 -3.020703 2 C pz
99 2.980457 4 H s 109 -2.922800 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899612D-01
MO Center= -4.3D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.103687 3 C s 129 -6.510700 6 C s
51 -6.389232 2 C s 76 3.812897 3 C s
22 -3.658595 1 Cl s 166 -3.647078 7 Cl s
47 2.831132 2 C s 205 2.790638 10 H s
195 2.751532 9 H s 125 2.715583 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930526D-01
MO Center= -5.1D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.249207 6 C s 47 7.137446 2 C s
51 4.270548 2 C s 129 -4.156138 6 C s
204 3.746412 10 H s 194 -3.703458 9 H s
132 -2.586076 6 C pz 6 -2.333790 1 Cl s
150 2.315242 7 Cl s 81 2.175169 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973432D-01
MO Center= -6.3D-03, 1.2D-02, 5.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.013058 3 C s 129 -9.716865 6 C s
51 -9.660086 2 C s 47 -6.634608 2 C s
125 -6.636553 6 C s 76 4.794694 3 C s
130 3.493588 6 C px 53 -3.030024 2 C py
185 -2.923536 8 H s 215 -2.936465 11 H s
Vector 87 Occ=0.000000D+00 E= 4.037975D-01
MO Center= -8.8D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.131756 1 Cl s 166 -5.112397 7 Cl s
131 -3.972028 6 C py 47 -3.707677 2 C s
125 3.648582 6 C s 6 -3.345443 1 Cl s
150 3.329501 7 Cl s 52 -2.908028 2 C px
54 2.739981 2 C pz 204 2.644715 10 H s
Vector 88 Occ=0.000000D+00 E= 4.091404D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.735477 3 C s 47 -3.266455 2 C s
125 -3.254947 6 C s 76 -2.814813 3 C s
78 -2.633380 3 C py 99 -2.634758 4 H s
109 -2.625727 5 H s 77 1.923019 3 C px
214 1.785298 11 H s 184 1.772468 8 H s
Vector 89 Occ=0.000000D+00 E= 4.290859D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.020927 2 C s 129 -6.041814 6 C s
131 4.921434 6 C py 52 4.871822 2 C px
82 -4.247428 3 C py 98 4.010221 4 H s
108 -4.026295 5 H s 83 3.281720 3 C pz
79 3.013240 3 C pz 81 -2.930738 3 C px
Vector 90 Occ=0.000000D+00 E= 4.339064D-01
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.101779 1 Cl s 166 8.120311 7 Cl s
80 -8.035437 3 C s 47 7.398330 2 C s
125 7.364420 6 C s 6 -5.187052 1 Cl s
150 -5.152909 7 Cl s 82 3.092749 3 C py
54 2.996985 2 C pz 194 -2.915361 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402307D-01
MO Center= 5.2D-02, -7.0D-02, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.580251 2 C s 129 15.647771 6 C s
80 -14.421057 3 C s 47 4.656227 2 C s
125 4.619035 6 C s 150 -4.522094 7 Cl s
6 -4.481534 1 Cl s 76 -3.955055 3 C s
184 -3.238855 8 H s 214 -3.247784 11 H s
Vector 92 Occ=0.000000D+00 E= 4.692997D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.062147 6 C s 47 7.004431 2 C s
77 5.165339 3 C px 6 5.066192 1 Cl s
150 -5.062157 7 Cl s 22 -4.725543 1 Cl s
166 4.740092 7 Cl s 83 -4.409547 3 C pz
130 -4.381740 6 C px 126 3.595404 6 C px
Vector 93 Occ=0.000000D+00 E= 4.811493D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.914057 3 C s 76 19.394642 3 C s
51 -17.270092 2 C s 129 -16.167121 6 C s
47 -8.344522 2 C s 125 -7.948611 6 C s
108 -6.756440 5 H s 98 -6.670465 4 H s
82 -4.184589 3 C py 72 -4.087617 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865380D-01
MO Center= -1.3D-01, 1.8D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.931495 6 C s 51 35.424210 2 C s
22 -10.015169 1 Cl s 166 9.860080 7 Cl s
125 -9.678253 6 C s 47 9.416221 2 C s
52 8.208094 2 C px 184 -6.691859 8 H s
214 6.667262 11 H s 130 5.709306 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164274D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.470275 7 Cl s 22 11.356674 1 Cl s
129 -10.911258 6 C s 80 -10.811068 3 C s
51 -10.552963 2 C s 54 3.947137 2 C pz
131 3.739211 6 C py 214 3.469291 11 H s
184 3.435295 8 H s 6 -3.080083 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.277168D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.724618 2 C s 129 -19.483879 6 C s
47 -10.399021 2 C s 125 10.414473 6 C s
22 -5.456647 1 Cl s 166 5.370381 7 Cl s
81 4.935192 3 C px 77 -4.229756 3 C px
130 3.740267 6 C px 52 3.187587 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511092D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.043547 3 C s 51 3.273719 2 C s
129 3.285166 6 C s 126 2.809346 6 C px
47 -2.624285 2 C s 125 -2.636592 6 C s
80 -2.268548 3 C s 150 -2.148813 7 Cl s
6 -2.117704 1 Cl s 50 -1.959196 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593319D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.249786 6 C s 51 18.020957 2 C s
22 -8.058859 1 Cl s 166 8.029032 7 Cl s
81 3.328260 3 C px 79 -2.730643 3 C pz
6 2.558101 1 Cl s 150 -2.556924 7 Cl s
83 2.517880 3 C pz 53 2.408692 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749438D-01
MO Center= -8.6D-02, 1.4D-01, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.770890 3 C s 51 -17.925917 2 C s
129 -17.763385 6 C s 76 -10.518382 3 C s
125 3.484735 6 C s 47 3.423361 2 C s
82 -3.403541 3 C py 130 3.268250 6 C px
81 2.467575 3 C px 72 2.412903 3 C s
Vector 100 Occ=0.000000D+00 E= 5.987468D-01
MO Center= -3.5D-02, 3.8D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.295306 2 C s 129 -4.070058 6 C s
47 -3.426419 2 C s 125 3.371004 6 C s
79 -2.055067 3 C pz 52 1.869672 2 C px
131 1.475893 6 C py 43 1.290270 2 C s
121 -1.283481 6 C s 48 -1.267446 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287767D-01
MO Center= -2.1D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.497577 2 C s 129 -5.441404 6 C s
47 -2.665563 2 C s 125 2.588169 6 C s
48 -2.039193 2 C px 43 1.465392 2 C s
121 -1.448068 6 C s 52 1.385052 2 C px
127 -1.379998 6 C py 150 1.351117 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429294D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.111057 3 C s 47 -9.306799 2 C s
125 -9.343770 6 C s 51 7.712663 2 C s
129 7.737227 6 C s 80 -6.599280 3 C s
6 3.865532 1 Cl s 150 3.864587 7 Cl s
72 -3.512114 3 C s 22 -3.393321 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855452D-01
MO Center= 4.7D-02, -6.6D-02, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.475377 2 C s 129 -11.475844 6 C s
47 -10.171716 2 C s 125 10.149238 6 C s
6 6.592502 1 Cl s 150 -6.573997 7 Cl s
22 -4.234367 1 Cl s 166 4.241790 7 Cl s
43 2.584916 2 C s 121 -2.578813 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059417D-01
MO Center= 3.2D-02, -4.1D-02, -2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.576615 3 C s 6 -6.654586 1 Cl s
150 -6.674353 7 Cl s 72 -4.873017 3 C s
51 -4.542747 2 C s 129 -4.563316 6 C s
47 -4.250609 2 C s 125 -4.222323 6 C s
22 3.547408 1 Cl s 166 3.558729 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876178D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.629658 6 C s 47 5.579761 2 C s
6 -4.712460 1 Cl s 150 4.707837 7 Cl s
83 -3.102777 3 C pz 126 2.218726 6 C px
82 2.196396 3 C py 48 2.130749 2 C px
49 2.101505 2 C py 127 1.989181 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108574D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.415764 3 C s 47 -6.178247 2 C s
125 -6.057409 6 C s 78 -2.536900 3 C py
126 2.201488 6 C px 77 1.854249 3 C px
79 -1.640499 3 C pz 6 1.615798 1 Cl s
52 1.621506 2 C px 150 1.516437 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390984D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.979666 6 C s 51 5.938279 2 C s
125 -5.814158 6 C s 47 5.752711 2 C s
6 -3.530167 1 Cl s 150 3.515801 7 Cl s
52 2.721219 2 C px 184 -1.888548 8 H s
214 1.892904 11 H s 43 -1.714459 2 C s
Vector 108 Occ=0.000000D+00 E= 8.459351D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.183860 3 C s 125 -5.388477 6 C s
47 -5.313148 2 C s 150 2.745079 7 Cl s
6 2.687803 1 Cl s 51 2.408298 2 C s
72 -2.377329 3 C s 129 2.284103 6 C s
78 -2.269691 3 C py 48 -2.183707 2 C px
Vector 109 Occ=0.000000D+00 E= 8.711821D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.736311 2 C px 127 3.573956 6 C py
125 -3.154400 6 C s 47 3.128366 2 C s
129 -2.782193 6 C s 51 2.763208 2 C s
77 -2.285283 3 C px 193 2.240399 9 H s
203 -2.244742 10 H s 78 -2.196284 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913654D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.556699 3 C s 47 -3.559406 2 C s
125 -3.569094 6 C s 76 3.172504 3 C s
51 -2.708248 2 C s 129 -2.649787 6 C s
49 1.923748 2 C py 128 1.908635 6 C pz
72 -1.570666 3 C s 22 -1.415044 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.529152D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.844538 1 Cl s 150 3.849748 7 Cl s
47 -3.806167 2 C s 125 -3.822232 6 C s
128 -2.466789 6 C pz 50 2.086627 2 C pz
43 1.408923 2 C s 121 1.415862 6 C s
78 1.370839 3 C py 61 1.362394 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.689917D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.742145 6 C py 47 3.480616 2 C s
125 -3.449813 6 C s 48 3.025157 2 C px
51 2.764283 2 C s 129 -2.775358 6 C s
6 -2.724793 1 Cl s 150 2.710721 7 Cl s
77 -2.244159 3 C px 78 -2.219215 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903335D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.795318 6 C s 51 2.775373 2 C s
77 2.430046 3 C px 128 2.121615 6 C pz
22 -1.960480 1 Cl s 166 1.958773 7 Cl s
78 1.808339 3 C py 50 1.609379 2 C pz
183 -1.613673 8 H s 213 1.608756 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000424D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.926970 6 C s 51 7.872453 2 C s
79 -5.928169 3 C pz 128 4.156194 6 C pz
78 3.577239 3 C py 49 -2.708795 2 C py
50 2.629775 2 C pz 81 2.596066 3 C px
98 -2.559090 4 H s 108 2.538755 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006797D+00
MO Center= -2.9D-01, 3.9D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.370878 3 C s 125 4.631553 6 C s
47 4.576347 2 C s 6 -3.505512 1 Cl s
150 -3.519656 7 Cl s 76 -1.960499 3 C s
121 -1.825258 6 C s 61 -1.808818 2 C dxx
43 -1.798790 2 C s 127 -1.541755 6 C py
Vector 116 Occ=0.000000D+00 E= 1.018021D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.993144 2 C s 129 5.989826 6 C s
76 -5.926369 3 C s 80 -5.486727 3 C s
47 5.125339 2 C s 125 5.098729 6 C s
78 2.458257 3 C py 48 2.177842 2 C px
22 -2.156393 1 Cl s 166 -2.156077 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078175D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.231301 6 C s 47 6.167574 2 C s
80 -4.114579 3 C s 76 -3.887068 3 C s
126 -2.939337 6 C px 50 2.903476 2 C pz
22 2.211153 1 Cl s 166 2.192088 7 Cl s
72 -1.859288 3 C s 61 -1.732606 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083886D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.592583 2 C s 125 -6.572687 6 C s
77 2.627646 3 C px 51 2.408730 2 C s
129 -2.398759 6 C s 126 2.342182 6 C px
65 2.234584 2 C dyz 131 2.080509 6 C py
48 2.002905 2 C px 52 1.959622 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102030D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.571450 2 C s 125 -7.543919 6 C s
43 -3.051417 2 C s 121 3.049242 6 C s
131 2.592397 6 C py 48 2.559148 2 C px
64 -2.531785 2 C dyy 52 2.392486 2 C px
126 2.164335 6 C px 194 2.109697 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116430D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.723051 3 C s 126 3.447782 6 C px
95 2.938827 3 C dzz 22 -2.643019 1 Cl s
166 -2.650011 7 Cl s 49 -2.577506 2 C py
93 2.264139 3 C dyy 90 2.179744 3 C dxx
50 -2.025294 2 C pz 97 -1.736489 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121880D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.786205 3 C s 78 -3.207896 3 C py
76 2.764895 3 C s 77 2.336971 3 C px
63 -2.264275 2 C dxz 79 -2.072044 3 C pz
139 -1.928857 6 C dxx 43 -1.916946 2 C s
121 -1.901739 6 C s 150 -1.884651 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143584D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.885022 2 C s 129 -7.852998 6 C s
6 -3.490233 1 Cl s 150 3.479186 7 Cl s
126 -3.343609 6 C px 50 -2.896407 2 C pz
49 -1.977517 2 C py 130 1.938367 6 C px
83 1.864613 3 C pz 79 -1.755940 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.200006D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.671567 2 C s 129 -5.559962 6 C s
79 -2.382558 3 C pz 125 -1.999779 6 C s
47 1.745153 2 C s 77 -1.590420 3 C px
81 1.504643 3 C px 48 1.467935 2 C px
203 -1.379328 10 H s 126 1.354802 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206695D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.772641 3 C s 47 5.361021 2 C s
125 5.268943 6 C s 129 -3.895656 6 C s
51 -3.735437 2 C s 61 -3.576784 2 C dxx
43 -3.384813 2 C s 121 -3.311974 6 C s
139 -3.204033 6 C dxx 94 2.892833 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214472D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.088750 6 C s 51 5.018338 2 C s
77 3.541948 3 C px 48 2.344455 2 C px
6 -2.223545 1 Cl s 150 2.218417 7 Cl s
126 2.188796 6 C px 63 2.173390 2 C dxz
47 1.893039 2 C s 139 -1.846593 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277530D+00
MO Center= -6.0D-01, 9.7D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.332393 6 C s 98 3.119109 4 H s
47 -2.701745 2 C s 108 -2.562624 5 H s
82 -2.340808 3 C py 81 -2.212927 3 C px
121 -1.999868 6 C s 79 1.961967 3 C pz
139 -1.767771 6 C dxx 150 -1.718440 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278035D+00
MO Center= -5.6D-01, 6.2D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.882846 3 C s 76 3.154454 3 C s
47 -2.913705 2 C s 108 -2.728962 5 H s
126 2.293002 6 C px 125 -2.180613 6 C s
22 -2.112911 1 Cl s 98 -2.047359 4 H s
166 -1.983307 7 Cl s 204 -1.896256 10 H s
Vector 128 Occ=0.000000D+00 E= 1.282968D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.245439 6 C s 51 5.171893 2 C s
214 -3.029548 11 H s 184 -3.009416 8 H s
213 -2.444146 11 H s 183 -2.429659 8 H s
166 -2.151082 7 Cl s 22 -2.110316 1 Cl s
128 -1.915124 6 C pz 190 -1.869418 8 H py
Vector 129 Occ=0.000000D+00 E= 1.319324D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.205272 6 C s 51 13.868116 2 C s
47 -9.599234 2 C s 125 9.628389 6 C s
52 4.066587 2 C px 166 3.699295 7 Cl s
130 3.664708 6 C px 121 -3.563978 6 C s
144 -3.534682 6 C dzz 22 -3.499289 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.320308D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.889046 3 C s 51 -14.402950 2 C s
129 -12.961482 6 C s 72 3.324509 3 C s
43 -2.678351 2 C s 76 -2.432129 3 C s
121 -2.338799 6 C s 93 2.247268 3 C dyy
22 2.150819 1 Cl s 82 -2.054848 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350289D+00
MO Center= -3.7D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.405351 2 C s 129 -8.435548 6 C s
47 6.556758 2 C s 125 -6.578304 6 C s
22 -3.139870 1 Cl s 166 3.154633 7 Cl s
97 2.953906 4 H s 107 -2.945641 5 H s
79 2.163231 3 C pz 204 2.080394 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377708D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.989715 3 C s 47 -12.478282 2 C s
125 -12.466679 6 C s 80 8.580386 3 C s
72 -8.069604 3 C s 95 -6.232171 3 C dzz
93 -6.157125 3 C dyy 90 -5.780468 3 C dxx
51 -3.797978 2 C s 43 3.720308 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411281D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.588400 3 C s 47 3.496356 2 C s
125 3.330119 6 C s 64 -2.698924 2 C dyy
141 2.269029 6 C dxz 92 2.246118 3 C dxz
93 -2.165071 3 C dyy 94 -2.114661 3 C dyz
6 -2.002291 1 Cl s 150 -1.978288 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414787D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.634471 6 C s 51 14.550245 2 C s
22 -3.973643 1 Cl s 166 3.981284 7 Cl s
107 3.335281 5 H s 97 -3.307704 4 H s
125 -3.284600 6 C s 47 3.163665 2 C s
214 2.987276 11 H s 184 -2.943953 8 H s
Vector 135 Occ=0.000000D+00 E= 1.460052D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.484791 3 C s 76 7.925354 3 C s
51 6.545264 2 C s 129 6.446273 6 C s
95 -3.063021 3 C dzz 72 -3.006700 3 C s
64 2.822124 2 C dyy 43 2.743196 2 C s
141 -2.733157 6 C dxz 121 2.686900 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475346D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.686940 2 C s 125 -8.617168 6 C s
61 -4.248407 2 C dxx 121 3.435086 6 C s
43 -3.417112 2 C s 193 3.390708 9 H s
203 -3.404310 10 H s 142 3.095931 6 C dyy
6 2.971377 1 Cl s 150 -2.980371 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502855D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.454502 3 C s 80 -8.809729 3 C s
72 -6.407450 3 C s 125 -5.917045 6 C s
47 -5.815581 2 C s 93 -4.047374 3 C dyy
95 -3.844331 3 C dzz 78 -3.745046 3 C py
97 3.580882 4 H s 107 3.593069 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629717D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.206109 1 Cl s 150 12.231492 7 Cl s
22 -7.788082 1 Cl s 166 -7.798513 7 Cl s
80 4.590014 3 C s 51 4.191452 2 C s
129 4.202443 6 C s 37 -3.831954 1 Cl dzz
179 -3.794681 7 Cl dyy 181 -3.771603 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657367D+00
MO Center= 1.7D-01, -2.4D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.815170 1 Cl s 150 -11.786252 7 Cl s
47 -5.450507 2 C s 125 5.459162 6 C s
22 -5.151472 1 Cl s 166 5.135187 7 Cl s
51 4.444914 2 C s 129 -4.414947 6 C s
37 -3.587468 1 Cl dzz 179 3.548775 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126656D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.524000 1 Cl py 14 -1.349412 1 Cl py
125 -1.294848 6 C s 47 1.280226 2 C s
215 -1.172134 11 H s 185 1.162214 8 H s
160 1.139086 7 Cl px 162 -1.042995 7 Cl pz
157 -0.996187 7 Cl px 20 -0.979933 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134489D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.454884 1 Cl py 76 -1.439766 3 C s
14 -1.280273 1 Cl py 162 1.230169 7 Cl pz
159 -1.070717 7 Cl pz 20 -0.864324 1 Cl py
91 -0.827844 3 C dxy 160 -0.807495 7 Cl px
165 -0.759270 7 Cl pz 72 0.721494 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161434D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.314748 3 C s 166 -2.620551 7 Cl s
22 -2.605167 1 Cl s 76 -1.456703 3 C s
54 -1.297012 2 C pz 82 -1.083993 3 C py
160 -1.085446 7 Cl px 16 1.064907 1 Cl px
157 0.939337 7 Cl px 13 -0.930691 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167062D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.728548 6 C s 51 2.703402 2 C s
16 -1.526263 1 Cl px 13 1.320335 1 Cl px
161 -1.190780 7 Cl py 185 -1.157202 8 H s
215 1.159766 11 H s 22 -1.118419 1 Cl s
166 1.123547 7 Cl s 158 1.029156 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193244D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.322122 3 C s 51 -2.091025 2 C s
129 -2.097891 6 C s 125 -1.137781 6 C s
47 -1.109559 2 C s 166 -0.986005 7 Cl s
22 -0.978618 1 Cl s 16 0.956645 1 Cl px
172 0.819681 7 Cl dxz 195 0.814899 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213996D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.175193 2 C s 129 -2.137307 6 C s
83 -1.327956 3 C pz 82 1.216709 3 C py
125 1.121996 6 C s 47 -1.095134 2 C s
99 -0.912942 4 H s 109 0.916100 5 H s
108 0.878261 5 H s 98 -0.873125 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241732D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.565516 3 C s 80 3.131147 3 C s
47 -2.480701 2 C s 125 -2.333039 6 C s
72 -1.423447 3 C s 18 -1.369230 1 Cl pz
161 -1.216627 7 Cl py 93 -1.024253 3 C dyy
15 0.998383 1 Cl pz 90 -0.979879 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242054D+00
MO Center= 2.1D-01, -2.9D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.783093 6 C s 47 2.624503 2 C s
150 1.132097 7 Cl s 6 -1.121780 1 Cl s
121 1.007330 6 C s 43 -0.972286 2 C s
171 0.891423 7 Cl dxy 27 -0.886972 1 Cl dxy
172 0.818732 7 Cl dxz 61 -0.798568 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258641D+00
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.559469 3 C s 76 7.189421 3 C s
51 -3.936919 2 C s 129 -3.947454 6 C s
47 -3.643075 2 C s 125 -3.598893 6 C s
72 -1.942107 3 C s 126 1.269942 6 C px
27 1.249615 1 Cl dxy 93 -1.063980 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292834D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.023664 2 C s 129 -3.014742 6 C s
22 -1.739961 1 Cl s 166 1.733050 7 Cl s
18 1.360355 1 Cl pz 131 1.310736 6 C py
52 1.070349 2 C px 15 -0.995339 1 Cl pz
174 0.871157 7 Cl dyz 161 -0.827020 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323745D+00
MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.494488 2 C s 129 -2.504444 6 C s
83 -1.174112 3 C pz 82 1.155296 3 C py
125 1.131808 6 C s 47 -1.120650 2 C s
99 -0.950965 4 H s 109 0.953188 5 H s
30 0.920770 1 Cl dyz 183 0.851941 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365669D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.182555 6 C s 51 3.088984 2 C s
52 1.992061 2 C px 132 1.406760 6 C pz
131 1.266509 6 C py 215 1.092226 11 H s
185 -1.084528 8 H s 214 1.051741 11 H s
184 -1.036464 8 H s 28 1.004162 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371779D+00
MO Center= 1.1D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.496092 3 C s 80 3.546578 3 C s
51 -3.036675 2 C s 129 -2.961891 6 C s
72 -2.265429 3 C s 47 -1.959721 2 C s
125 -1.946689 6 C s 78 -1.636423 3 C py
95 -1.419039 3 C dzz 93 -1.301235 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.413964D+00
MO Center= 5.3D-02, -7.0D-02, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.688257 3 C s 51 -3.365498 2 C s
129 -3.355375 6 C s 76 -2.115497 3 C s
125 1.679202 6 C s 47 1.656290 2 C s
6 -1.226628 1 Cl s 150 -1.227076 7 Cl s
34 -1.057730 1 Cl dxz 28 1.041583 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533485D+00
MO Center= 3.8D-02, -5.6D-02, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.224040 1 Cl s 150 -4.206639 7 Cl s
51 -3.034552 2 C s 129 3.009316 6 C s
47 -2.871340 2 C s 125 2.851303 6 C s
50 1.831556 2 C pz 127 -1.421040 6 C py
185 1.423247 8 H s 215 -1.421985 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547884D+00
MO Center= 1.2D-01, -1.5D-01, -9.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.629605 7 Cl s 6 4.599689 1 Cl s
76 -3.743644 3 C s 129 -2.742313 6 C s
51 -2.721780 2 C s 50 1.790475 2 C pz
22 1.392685 1 Cl s 166 1.395962 7 Cl s
127 1.368331 6 C py 32 -1.246667 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594938D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.478333 2 C s 125 -4.471702 6 C s
6 -2.824692 1 Cl s 150 2.806052 7 Cl s
213 2.366130 11 H s 183 -2.346391 8 H s
78 1.461736 3 C py 79 -1.364447 3 C pz
193 -1.250180 9 H s 107 1.184496 5 H s
Vector 157 Occ=0.000000D+00 E= 2.608978D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.746605 3 C s 203 3.098318 10 H s
193 3.070823 9 H s 80 -2.092847 3 C s
48 1.378080 2 C px 125 -1.199523 6 C s
72 -1.145881 3 C s 199 1.118477 9 H px
47 -1.090954 2 C s 52 -1.058916 2 C px
Vector 158 Occ=0.000000D+00 E= 2.662921D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.340283 3 C s 51 -5.634210 2 C s
129 -5.626035 6 C s 76 -4.772236 3 C s
97 3.107713 4 H s 107 3.111115 5 H s
47 2.939626 2 C s 125 2.947735 6 C s
183 -2.501141 8 H s 213 -2.501654 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715145D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.627841 2 C s 129 -6.621732 6 C s
193 2.716650 9 H s 203 -2.700551 10 H s
125 -2.660480 6 C s 47 2.620204 2 C s
48 2.319853 2 C px 97 -2.289474 4 H s
107 2.299852 5 H s 22 -2.013366 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773948D+00
MO Center= -4.1D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.674629 6 C s 51 2.366073 2 C s
47 -2.168410 2 C s 183 2.049550 8 H s
125 -1.924391 6 C s 213 1.932081 11 H s
97 1.374540 4 H s 107 1.305488 5 H s
203 1.288246 10 H s 78 -1.252974 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776217D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.842992 2 C s 129 -2.620978 6 C s
125 -2.312388 6 C s 47 2.114546 2 C s
6 -1.993146 1 Cl s 150 1.990528 7 Cl s
79 -1.370320 3 C pz 48 1.253029 2 C px
213 1.232589 11 H s 107 1.058043 5 H s
Vector 162 Occ=0.000000D+00 E= 2.798032D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.335358 2 C s 129 -3.323211 6 C s
193 3.125740 9 H s 203 -3.128511 10 H s
48 2.998855 2 C px 97 2.610338 4 H s
107 -2.587506 5 H s 127 2.510192 6 C py
47 2.448236 2 C s 125 -2.453438 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904715D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.315421 3 C s 193 -2.069083 9 H s
203 -2.073168 10 H s 47 2.012817 2 C s
125 2.011351 6 C s 51 -1.604794 2 C s
129 -1.608632 6 C s 213 -0.791087 11 H s
183 -0.778723 8 H s 98 -0.671176 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066747D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.212339 8 H s 213 2.211067 11 H s
76 -1.780488 3 C s 128 1.217208 6 C pz
141 1.054056 6 C dxz 51 0.984082 2 C s
129 0.985081 6 C s 49 0.938703 2 C py
62 0.874912 2 C dxy 64 -0.817608 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071577D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.090113 9 H s 203 2.095814 10 H s
97 2.052516 4 H s 107 -2.059449 5 H s
79 1.928966 3 C pz 48 -1.490861 2 C px
125 1.476526 6 C s 47 -1.450534 2 C s
128 -1.428414 6 C pz 78 -1.292164 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136231D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.058794 3 C s 125 -3.609251 6 C s
47 -3.579436 2 C s 80 3.244030 3 C s
51 -1.999811 2 C s 129 -1.972647 6 C s
78 -1.550455 3 C py 107 1.518722 5 H s
97 1.502817 4 H s 126 1.337977 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149961D+00
MO Center= -4.5D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.555688 2 C pz 47 1.468999 2 C s
125 -1.413253 6 C s 77 1.299188 3 C px
126 1.196720 6 C px 82 -1.110002 3 C py
81 -1.032972 3 C px 128 0.943802 6 C pz
78 0.927065 3 C py 131 0.928438 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176869D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.852964 6 C py 77 -1.473682 3 C px
18 -1.425498 1 Cl pz 50 -1.387035 2 C pz
79 -1.332161 3 C pz 6 -1.290284 1 Cl s
49 -1.292696 2 C py 97 -1.277991 4 H s
150 1.283166 7 Cl s 107 1.267495 5 H s
Vector 169 Occ=0.000000D+00 E= 3.198921D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.918020 3 C s 51 -2.126785 2 C s
129 -2.133557 6 C s 50 -1.747191 2 C pz
80 1.633228 3 C s 46 -1.547392 2 C pz
18 -1.420351 1 Cl pz 124 1.230579 6 C pz
121 -1.200012 6 C s 43 -1.182834 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256137D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.141287 2 C s 125 -4.126083 6 C s
193 2.584436 9 H s 203 -2.593280 10 H s
43 -2.569202 2 C s 121 2.563830 6 C s
61 -2.144996 2 C dxx 183 1.999848 8 H s
213 -1.985667 11 H s 126 1.875107 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280204D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.076190 3 C s 125 -2.380200 6 C s
47 -2.333523 2 C s 129 2.154838 6 C s
51 2.120777 2 C s 80 -2.036641 3 C s
78 -1.492197 3 C py 193 1.321778 9 H s
203 1.299843 10 H s 62 -1.219226 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309070D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.758914 3 C s 51 -3.008505 2 C s
129 -2.916180 6 C s 126 -1.295980 6 C px
72 -1.111706 3 C s 62 1.055603 2 C dxy
94 -1.000808 3 C dyz 48 0.963346 2 C px
90 -0.869389 3 C dxx 49 0.808475 2 C py
Vector 173 Occ=0.000000D+00 E= 3.314631D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.379360 6 C s 51 2.228000 2 C s
47 -1.775055 2 C s 125 1.764398 6 C s
43 0.993368 2 C s 121 -0.977511 6 C s
65 -0.949010 2 C dyz 137 -0.914791 6 C dyz
140 -0.845076 6 C dxy 144 -0.844802 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351195D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.895815 2 C s 129 -3.867287 6 C s
79 -2.174638 3 C pz 49 -1.600281 2 C py
62 -1.594299 2 C dxy 183 -1.475025 8 H s
213 1.469763 11 H s 78 1.298575 3 C py
193 -1.234715 9 H s 203 1.235903 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392665D+00
MO Center= -6.6D-01, 8.9D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.727163 3 C px 51 3.515004 2 C s
129 -3.483715 6 C s 125 3.163599 6 C s
47 -3.105965 2 C s 81 1.966706 3 C px
79 -1.659043 3 C pz 78 -1.604374 3 C py
49 -1.534094 2 C py 126 -1.524091 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397454D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.586948 6 C s 51 3.533816 2 C s
213 2.527855 11 H s 183 -2.497784 8 H s
107 1.925154 5 H s 97 -1.904107 4 H s
128 1.892766 6 C pz 48 1.815171 2 C px
124 1.804177 6 C pz 203 -1.587511 10 H s
Vector 177 Occ=0.000000D+00 E= 3.400353D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.132812 8 H s 213 2.091373 11 H s
80 1.909318 3 C s 92 -1.662794 3 C dxz
49 1.645680 2 C py 72 -1.650337 3 C s
129 -1.596707 6 C s 97 1.536069 4 H s
51 -1.522921 2 C s 107 1.522360 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413993D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.052973 3 C s 80 1.848059 3 C s
47 -1.810140 2 C s 125 -1.720765 6 C s
94 1.557815 3 C dyz 126 1.501636 6 C px
92 1.416303 3 C dxz 50 -1.135819 2 C pz
78 -1.093027 3 C py 65 -1.085036 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489264D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.588311 3 C s 72 2.528482 3 C s
97 -2.486835 4 H s 107 -2.471216 5 H s
47 -2.155697 2 C s 125 -2.142711 6 C s
126 1.907922 6 C px 92 -1.797624 3 C dxz
93 1.781630 3 C dyy 193 -1.682632 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505355D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.764584 3 C dxy 85 -1.393762 3 C dxy
80 1.279222 3 C s 63 1.240752 2 C dxz
140 1.054122 6 C dxy 92 0.948780 3 C dxz
97 0.915572 4 H s 107 0.894191 5 H s
94 -0.872792 3 C dyz 88 0.793655 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558079D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606736 4 H s 107 -3.607000 5 H s
51 3.432109 2 C s 129 -3.433257 6 C s
75 2.410921 3 C pz 47 -2.297300 2 C s
125 2.308424 6 C s 92 -2.125155 3 C dxz
93 -1.901683 3 C dyy 79 1.831824 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581937D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.769464 2 C s 129 -2.697971 6 C s
47 -2.158114 2 C s 125 1.913453 6 C s
63 -1.634778 2 C dxz 203 -1.613680 10 H s
143 1.556677 6 C dyz 141 1.439639 6 C dxz
140 1.307164 6 C dxy 48 -1.110309 2 C px
Vector 183 Occ=0.000000D+00 E= 3.586638D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.805551 9 H s 203 2.538048 10 H s
95 -2.410134 3 C dzz 76 2.171722 3 C s
61 -2.091392 2 C dxx 94 1.957054 3 C dyz
72 -1.874771 3 C s 213 -1.867241 11 H s
183 -1.676694 8 H s 127 -1.571105 6 C py
Vector 184 Occ=0.000000D+00 E= 3.680616D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.554607 3 C s 51 -4.769048 2 C s
129 -4.738003 6 C s 98 -1.155038 4 H s
108 -1.152938 5 H s 122 -1.103771 6 C px
130 1.005525 6 C px 91 -0.983739 3 C dxy
203 0.918622 10 H s 74 0.905384 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724138D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.187228 6 C s 51 2.169569 2 C s
48 1.237975 2 C px 52 1.220619 2 C px
125 -1.140224 6 C s 47 1.130147 2 C s
128 1.099879 6 C pz 6 -0.966760 1 Cl s
79 -0.964473 3 C pz 150 0.965955 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777486D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.228464 3 C s 129 -1.917717 6 C s
51 -1.897356 2 C s 76 1.710978 3 C s
125 -0.963213 6 C s 47 -0.945122 2 C s
57 -0.579111 2 C dxz 166 0.567508 7 Cl s
22 0.564387 1 Cl s 48 -0.564707 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785681D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.901103 2 C s 125 -0.878250 6 C s
141 -0.674186 6 C dxz 62 0.634160 2 C dxy
129 0.625307 6 C s 51 -0.604040 2 C s
79 -0.581786 3 C pz 213 -0.520972 11 H s
183 0.517170 8 H s 64 -0.484739 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829103D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.472827 3 C s 51 -2.659989 2 C s
129 -2.672548 6 C s 76 -1.748924 3 C s
78 1.161814 3 C py 97 -1.161839 4 H s
107 -1.159225 5 H s 72 1.079273 3 C s
108 -0.959857 5 H s 98 -0.948419 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847108D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.353785 3 C pz 193 -1.227041 9 H s
203 1.227047 10 H s 98 1.063784 4 H s
79 1.047325 3 C pz 108 -1.046841 5 H s
78 -1.021237 3 C py 61 0.974682 2 C dxx
43 0.889641 2 C s 121 -0.891631 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883351D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.312021 3 C s 129 -1.993866 6 C s
51 -1.967868 2 C s 82 -0.680727 3 C py
97 -0.639763 4 H s 107 -0.629632 5 H s
128 0.606689 6 C pz 6 -0.596441 1 Cl s
150 -0.599105 7 Cl s 100 -0.570228 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924797D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.049034 2 C s 129 -3.023030 6 C s
79 -1.608511 3 C pz 49 -1.132890 2 C py
6 0.968467 1 Cl s 150 -0.964985 7 Cl s
47 -0.896720 2 C s 125 0.873134 6 C s
81 0.860773 3 C px 126 -0.842060 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951432D+00
MO Center= -3.4D-01, 4.2D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.516438 2 C s 129 -2.474242 6 C s
50 -1.163492 2 C pz 127 0.974194 6 C py
81 0.854929 3 C px 77 -0.816918 3 C px
82 0.805433 3 C py 191 0.657889 8 H pz
130 0.653160 6 C px 188 -0.614421 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955298D+00
MO Center= -2.8D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.445540 3 C s 50 -1.436782 2 C pz
80 1.280541 3 C s 72 -1.252100 3 C s
125 -1.092390 6 C s 47 -1.080466 2 C s
127 -1.002890 6 C py 6 -0.975364 1 Cl s
150 -0.971707 7 Cl s 126 0.926958 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030449D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.416829 2 C s 129 -3.418922 6 C s
22 -1.197479 1 Cl s 166 1.199773 7 Cl s
193 -1.182851 9 H s 203 1.183551 10 H s
77 -1.172910 3 C px 122 -1.038774 6 C px
209 -0.747740 10 H px 81 0.743994 3 C px
Vector 195 Occ=0.000000D+00 E= 4.053871D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.452674 3 C s 47 -2.840448 2 C s
125 -2.816360 6 C s 80 2.626091 3 C s
78 -1.403303 3 C py 72 -1.263018 3 C s
48 -1.177791 2 C px 51 -1.113358 2 C s
126 1.089734 6 C px 129 -1.063566 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089378D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.486214 2 C s 129 -4.481754 6 C s
22 -2.092516 1 Cl s 166 2.088279 7 Cl s
125 -1.679739 6 C s 47 1.670074 2 C s
6 1.140546 1 Cl s 150 -1.138327 7 Cl s
73 -1.100970 3 C px 184 -1.034426 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138918D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713570 3 C s 76 2.422505 3 C s
72 -1.364317 3 C s 78 -1.312576 3 C py
95 -1.130556 3 C dzz 47 0.954648 2 C s
77 0.956472 3 C px 125 0.953507 6 C s
126 -0.934727 6 C px 61 -0.920370 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.320851D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.647774 1 Cl s 150 5.660901 7 Cl s
51 4.106817 2 C s 129 4.110773 6 C s
22 -3.965037 1 Cl s 166 -3.969483 7 Cl s
5 2.713750 1 Cl s 149 2.720315 7 Cl s
37 -2.187450 1 Cl dzz 179 -2.133232 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399922D+00
MO Center= 2.0D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.641868 1 Cl s 150 -8.594234 7 Cl s
5 4.701812 1 Cl s 149 -4.676356 7 Cl s
32 -3.234886 1 Cl dxx 35 -3.217169 1 Cl dyy
176 3.211887 7 Cl dxx 179 3.157999 7 Cl dyy
181 3.169668 7 Cl dzz 37 -3.139819 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411609D+00
MO Center= 1.6D-03, 5.6D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.839413 7 Cl s 6 6.790483 1 Cl s
149 3.605683 7 Cl s 5 3.577639 1 Cl s
32 -2.555412 1 Cl dxx 35 -2.551534 1 Cl dyy
176 -2.557479 7 Cl dxx 181 -2.514392 7 Cl dzz
179 -2.489003 7 Cl dyy 37 -2.399806 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645034D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.594435 6 C s 51 5.545089 2 C s
22 -1.973476 1 Cl s 166 1.977998 7 Cl s
73 1.412866 3 C px 122 1.151275 6 C px
214 1.005333 11 H s 77 0.995431 3 C px
184 -1.000141 8 H s 45 0.982317 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735294D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.651615 3 C s 51 -3.693796 2 C s
129 -3.642040 6 C s 76 -1.837689 3 C s
72 1.451851 3 C s 47 1.367368 2 C s
125 1.372330 6 C s 90 1.167081 3 C dxx
93 0.989819 3 C dyy 95 0.927614 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863818D+00
MO Center= -4.9D-01, 1.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.330627 6 C s 51 -2.050681 2 C s
52 -1.508162 2 C px 184 0.990021 8 H s
131 -0.972997 6 C py 183 -0.860847 8 H s
214 -0.860843 11 H s 132 -0.819814 6 C pz
44 0.784998 2 C px 213 0.773594 11 H s
Vector 204 Occ=0.000000D+00 E= 4.864708D+00
MO Center= -7.8D-02, 6.5D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.659352 3 C s 51 -1.509821 2 C s
76 -1.224933 3 C s 72 1.104400 3 C s
44 -0.999309 2 C px 129 -0.991633 6 C s
203 -0.954596 10 H s 95 0.903558 3 C dzz
193 -0.901599 9 H s 93 0.818532 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923444D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360510 6 C s 51 2.348405 2 C s
82 1.243894 3 C py 75 1.213593 3 C pz
97 1.105375 4 H s 107 -1.106065 5 H s
83 -1.067556 3 C pz 98 -1.050926 4 H s
108 1.049357 5 H s 74 -0.891743 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592014D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.427409 2 C s 125 -6.392394 6 C s
43 4.226795 2 C s 121 -4.179481 6 C s
55 -2.270966 2 C dxx 58 -2.278066 2 C dyy
60 -2.282161 2 C dzz 136 2.259980 6 C dyy
138 2.259838 6 C dzz 61 -2.236070 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599466D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.145615 6 C s 47 4.056228 2 C s
121 4.065618 6 C s 43 4.006856 2 C s
76 3.682823 3 C s 72 3.370421 3 C s
133 -2.016958 6 C dxx 136 -1.990201 6 C dyy
138 -1.985552 6 C dzz 55 -1.962521 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677757D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.693092 3 C s 72 4.987653 3 C s
47 -4.231579 2 C s 125 -4.196002 6 C s
87 -2.758439 3 C dyy 89 -2.763969 3 C dzz
84 -2.727503 3 C dxx 95 -2.628797 3 C dzz
93 -2.568739 3 C dyy 90 -2.491399 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416518D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.817811 7 Cl s 6 3.768814 1 Cl s
149 3.427788 7 Cl s 5 3.382684 1 Cl s
147 -2.237149 7 Cl s 3 -2.208183 1 Cl s
170 -1.869184 7 Cl dxx 173 -1.869338 7 Cl dyy
175 -1.870118 7 Cl dzz 26 -1.843499 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417548D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.807349 1 Cl s 150 -3.757570 7 Cl s
5 3.478326 1 Cl s 149 -3.433945 7 Cl s
3 -2.237245 1 Cl s 147 2.208277 7 Cl s
26 -1.875743 1 Cl dxx 29 -1.877652 1 Cl dyy
31 -1.881135 1 Cl dzz 170 1.852591 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583007D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.126978 1 Cl py 8 2.110229 1 Cl py
156 2.066046 7 Cl pz 153 2.049871 7 Cl pz
14 -1.516917 1 Cl py 159 -1.474581 7 Cl pz
10 -1.168852 1 Cl px 7 -1.159688 1 Cl px
154 -1.022785 7 Cl px 151 -1.014653 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585729D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.369126 1 Cl py 8 2.350939 1 Cl py
156 -1.838651 7 Cl pz 153 -1.824601 7 Cl pz
14 -1.691533 1 Cl py 154 1.486839 7 Cl px
151 1.475370 7 Cl px 159 1.313158 7 Cl pz
157 -1.061232 7 Cl px 17 0.927510 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598057D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.349171 1 Cl px 7 2.333841 1 Cl px
13 -1.694245 1 Cl px 154 1.657111 7 Cl px
151 1.646167 7 Cl px 155 1.628340 7 Cl py
152 1.617832 7 Cl py 157 -1.194095 7 Cl px
158 -1.175629 7 Cl py 129 1.138336 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601135D+01
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.236344 3 C s 10 2.124110 1 Cl px
7 2.110759 1 Cl px 154 -2.027344 7 Cl px
151 -2.014473 7 Cl px 13 -1.534329 1 Cl px
157 1.462977 7 Cl px 155 -1.282755 7 Cl py
152 -1.274780 7 Cl py 11 1.187012 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695845D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.486984 1 Cl pz 12 2.480221 1 Cl pz
152 1.960291 7 Cl py 155 1.954864 7 Cl py
15 -1.944784 1 Cl pz 158 -1.534309 7 Cl py
18 1.463001 1 Cl pz 153 -1.281588 7 Cl pz
156 -1.278002 7 Cl pz 76 -1.246387 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725516D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539761 1 Cl pz 12 2.527169 1 Cl pz
47 -2.191858 2 C s 125 2.190967 6 C s
15 -2.011826 1 Cl pz 152 -1.815837 7 Cl py
155 -1.806532 7 Cl py 18 1.548074 1 Cl pz
158 1.442274 7 Cl py 153 1.429854 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476838D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.937924 3 C s 125 3.954706 6 C s
47 3.930483 2 C s 72 3.789819 3 C s
43 3.309771 2 C s 121 3.319983 6 C s
68 -2.887420 3 C s 39 -2.437115 2 C s
117 -2.447137 6 C s 80 -2.141367 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495294D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566235 2 C s 125 -7.563518 6 C s
43 3.528002 2 C s 121 -3.519887 6 C s
39 -3.192933 2 C s 117 3.188678 6 C s
61 -2.456708 2 C dxx 142 2.403749 6 C dyy
66 -2.274090 2 C dzz 144 2.245521 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549534D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.709223 3 C s 47 -5.919766 2 C s
125 -5.903958 6 C s 72 3.568363 3 C s
68 -3.504940 3 C s 95 -2.714021 3 C dzz
80 2.646922 3 C s 93 -2.638254 3 C dyy
90 -2.565472 3 C dxx 87 -2.148485 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211415D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411547 7 Cl s 2 1.387078 1 Cl s
147 -1.259476 7 Cl s 3 -1.237639 1 Cl s
145 -1.109318 7 Cl s 1 -1.090088 1 Cl s
150 0.861110 7 Cl s 6 0.846343 1 Cl s
149 0.768399 7 Cl s 5 0.754867 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411613 1 Cl s 146 -1.387144 7 Cl s
3 -1.259801 1 Cl s 147 1.237967 7 Cl s
1 -1.109331 1 Cl s 145 1.090102 7 Cl s
6 0.856856 1 Cl s 150 -0.841843 7 Cl s
5 0.779535 1 Cl s 149 -0.766219 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.969 0.965 0.970
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.965 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.990 0.976 0.982 0.991 0.979 0.892 0.884 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.998 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.890 0.872 0.968 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.976 0.978 0.952 0.956 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.989 0.958 0.725 0.760
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.712 0.752 0.989 0.991 0.987 0.991 0.978 0.988 0.989 0.979
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.993 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.969
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.970 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.975 0.975 1.000 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.997 0.960 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.982 0.981 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01472377 y = 0.02268398 z = 0.01483963
moments of inertia (a.u.)
------------------
964.582455354490 84.149975037305 -495.362537892733
84.149975037305 1313.018989363030 54.239631927877
-495.362537892733 54.239631927877 640.382422995142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386476 1.594809 1.824672 -3.805957
1 0 1 0 0.530761 -2.253227 -2.563278 5.347267
1 0 0 1 0.343032 -1.456648 -1.654397 3.454077
2 2 0 0 -24.087533 -146.939474 -140.920135 263.772076
2 1 1 0 0.416653 19.291614 18.333858 -37.208819
2 1 0 1 2.686419 -121.371054 -115.876370 239.933843
2 0 2 0 -27.067036 -58.944472 -56.606977 88.484412
2 0 1 1 0.513013 10.534175 9.649000 -19.670162
2 0 0 2 -24.790759 -220.276725 -210.201702 405.687667
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000033 0.000001 0.000065
2 C -2.451880 -0.305529 -0.429138 -0.000023 -0.000040 -0.000028
3 C -1.292302 1.769152 1.139953 -0.000014 0.000033 -0.000001
4 H -1.772569 3.621291 0.361861 0.000012 -0.000018 -0.000009
5 H -2.087589 1.666322 3.043502 -0.000004 0.000013 0.000007
6 C 1.546226 1.546258 1.228296 -0.000029 0.000056 -0.000075
7 Cl 2.559812 -1.146058 2.918963 0.000028 -0.000051 0.000046
8 H -1.686887 -2.169981 0.131687 -0.000000 0.000007 -0.000016
9 H -4.507770 -0.483187 -0.319003 0.000041 -0.000005 -0.000012
10 H 2.557424 3.157341 2.035603 0.000012 -0.000010 0.000026
11 H 2.323378 1.289839 -0.697535 0.000010 0.000012 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 15.72 |
----------------------------------------
| WALL | 0.04 | 19.13 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -1037.57638359 -2.2D-07 0.00007 0.00002 0.00023 0.00053 1819.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76573 -0.00007
2 Stretch 2 3 1.50708 0.00003
3 Stretch 2 8 1.10697 -0.00001
4 Stretch 2 9 1.09354 -0.00004
5 Stretch 3 4 1.09304 -0.00002
6 Stretch 3 5 1.09305 0.00001
7 Stretch 3 6 1.50743 0.00002
8 Stretch 6 7 1.76576 0.00007
9 Stretch 6 10 1.09347 0.00001
10 Stretch 6 11 1.10730 0.00000
11 Bend 1 2 3 112.38297 -0.00000
12 Bend 1 2 8 104.77157 -0.00000
13 Bend 1 2 9 106.39418 -0.00001
14 Bend 2 3 4 110.54836 -0.00000
15 Bend 2 3 5 108.34296 -0.00000
16 Bend 2 3 6 111.45681 0.00001
17 Bend 3 2 8 110.65096 0.00001
18 Bend 3 2 9 115.99767 0.00001
19 Bend 3 6 7 112.42834 -0.00000
20 Bend 3 6 10 116.02318 0.00000
21 Bend 3 6 11 110.55630 0.00001
22 Bend 4 3 5 107.59397 0.00000
23 Bend 4 3 6 108.27219 -0.00000
24 Bend 5 3 6 110.55952 -0.00000
25 Bend 7 6 10 106.40833 -0.00001
26 Bend 7 6 11 104.75148 0.00000
27 Bend 8 2 9 105.83749 -0.00000
28 Bend 10 6 11 105.86467 -0.00000
29 Torsion 1 2 3 4 52.72522 -0.00001
30 Torsion 1 2 3 5 170.39458 -0.00001
31 Torsion 1 2 3 6 -67.74559 -0.00001
32 Torsion 2 3 6 7 -67.83932 -0.00000
33 Torsion 2 3 6 10 169.36853 0.00001
34 Torsion 2 3 6 11 48.83886 0.00000
35 Torsion 4 3 2 8 169.46163 -0.00000
36 Torsion 4 3 2 9 -69.98863 0.00000
37 Torsion 4 3 6 7 170.36204 -0.00000
38 Torsion 4 3 6 10 47.56990 0.00001
39 Torsion 4 3 6 11 -72.95978 0.00000
40 Torsion 5 3 2 8 -72.86901 -0.00000
41 Torsion 5 3 2 9 47.68073 0.00000
42 Torsion 5 3 6 7 52.72854 -0.00000
43 Torsion 5 3 6 10 -70.06360 0.00001
44 Torsion 5 3 6 11 169.40673 0.00000
45 Torsion 6 3 2 8 48.99082 -0.00001
46 Torsion 6 3 2 9 169.54057 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -1037.57638359 -2.2D-07 0.00007 0.00002 0.00023 0.00053 1819.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76573 -0.00007
2 Stretch 2 3 1.50708 0.00003
3 Stretch 2 8 1.10697 -0.00001
4 Stretch 2 9 1.09354 -0.00004
5 Stretch 3 4 1.09304 -0.00002
6 Stretch 3 5 1.09305 0.00001
7 Stretch 3 6 1.50743 0.00002
8 Stretch 6 7 1.76576 0.00007
9 Stretch 6 10 1.09347 0.00001
10 Stretch 6 11 1.10730 0.00000
11 Bend 1 2 3 112.38297 -0.00000
12 Bend 1 2 8 104.77157 -0.00000
13 Bend 1 2 9 106.39418 -0.00001
14 Bend 2 3 4 110.54836 -0.00000
15 Bend 2 3 5 108.34296 -0.00000
16 Bend 2 3 6 111.45681 0.00001
17 Bend 3 2 8 110.65096 0.00001
18 Bend 3 2 9 115.99767 0.00001
19 Bend 3 6 7 112.42834 -0.00000
20 Bend 3 6 10 116.02318 0.00000
21 Bend 3 6 11 110.55630 0.00001
22 Bend 4 3 5 107.59397 0.00000
23 Bend 4 3 6 108.27219 -0.00000
24 Bend 5 3 6 110.55952 -0.00000
25 Bend 7 6 10 106.40833 -0.00001
26 Bend 7 6 11 104.75148 0.00000
27 Bend 8 2 9 105.83749 -0.00000
28 Bend 10 6 11 105.86467 -0.00000
29 Torsion 1 2 3 4 52.72522 -0.00001
30 Torsion 1 2 3 5 170.39458 -0.00001
31 Torsion 1 2 3 6 -67.74559 -0.00001
32 Torsion 2 3 6 7 -67.83932 -0.00000
33 Torsion 2 3 6 10 169.36853 0.00001
34 Torsion 2 3 6 11 48.83886 0.00000
35 Torsion 4 3 2 8 169.46163 -0.00000
36 Torsion 4 3 2 9 -69.98863 0.00000
37 Torsion 4 3 6 7 170.36204 -0.00000
38 Torsion 4 3 6 10 47.56990 0.00001
39 Torsion 4 3 6 11 -72.95978 0.00000
40 Torsion 5 3 2 8 -72.86901 -0.00000
41 Torsion 5 3 2 9 47.68073 0.00000
42 Torsion 5 3 6 7 52.72854 -0.00000
43 Torsion 5 3 6 10 -70.06360 0.00001
44 Torsion 5 3 6 11 169.40673 0.00000
45 Torsion 6 3 2 8 48.99082 -0.00001
46 Torsion 6 3 2 9 169.54057 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -0.90150060 -0.00967033 -1.94111804
2 C 6.0000 -1.29747911 -0.16167919 -0.22708985
3 C 6.0000 -0.68385683 0.93619503 0.60323708
4 H 1.0000 -0.93800320 1.91630496 0.19148837
5 H 1.0000 -1.10470453 0.88177973 1.61055183
6 C 6.0000 0.81822775 0.81824445 0.64998614
7 Cl 17.0000 1.35459432 -0.60646763 1.54464902
8 H 1.0000 -0.89266226 -1.14830444 0.06968574
9 H 1.0000 -2.38540935 -0.25569141 -0.16880887
10 H 1.0000 1.35333054 1.67079320 1.07719482
11 H 1.0000 1.22947861 0.68255339 -0.36911968
Atomic Mass
-----------
Cl 34.968850
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 277.6934806442
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-3.8059573946 5.3472666932 3.4540769824
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.76573 -0.01345
2 Stretch 2 3 1.50708 -0.01809
3 Stretch 2 8 1.10697 0.01421
4 Stretch 2 9 1.09354 -0.00136
5 Stretch 3 4 1.09304 -0.00393
6 Stretch 3 5 1.09305 -0.00438
7 Stretch 3 6 1.50743 -0.01766
8 Stretch 6 7 1.76576 -0.01338
9 Stretch 6 10 1.09347 -0.00100
10 Stretch 6 11 1.10730 0.01397
11 Bend 1 2 3 112.38297 0.58577
12 Bend 1 2 8 104.77157 -3.33443
13 Bend 1 2 9 106.39418 -0.55179
14 Bend 2 3 4 110.54836 1.42724
15 Bend 2 3 5 108.34296 -0.19195
16 Bend 2 3 6 111.45681 -3.55682
17 Bend 3 2 8 110.65096 -1.61659
18 Bend 3 2 9 115.99767 6.25394
19 Bend 3 6 7 112.42834 0.61420
20 Bend 3 6 10 116.02318 6.26262
21 Bend 3 6 11 110.55630 -1.69279
22 Bend 4 3 5 107.59397 1.42944
23 Bend 4 3 6 108.27219 -0.25761
24 Bend 5 3 6 110.55952 1.44446
25 Bend 7 6 10 106.40833 -0.55444
26 Bend 7 6 11 104.75148 -3.33936
27 Bend 8 2 9 105.83749 -1.92020
28 Bend 10 6 11 105.86467 -1.87621
29 Torsion 1 2 3 4 52.72522 -5.68103
30 Torsion 1 2 3 5 170.39458 -3.28963
31 Torsion 1 2 3 6 -67.74559 -3.94789
32 Torsion 2 3 6 7 -67.83932 -4.09899
33 Torsion 2 3 6 10 169.36853 -8.35544
34 Torsion 2 3 6 11 48.83886 -9.09734
35 Torsion 4 3 2 8 169.46163 -10.64188
36 Torsion 4 3 2 9 -69.98863 -9.90166
37 Torsion 4 3 6 7 170.36204 -3.37556
38 Torsion 4 3 6 10 47.56990 -7.63201
39 Torsion 4 3 6 11 -72.95978 -8.37391
40 Torsion 5 3 2 8 -72.86901 -8.25047
41 Torsion 5 3 2 9 47.68073 -7.51026
42 Torsion 5 3 6 7 52.72854 -5.73710
43 Torsion 5 3 6 10 -70.06360 -9.99355
44 Torsion 5 3 6 11 169.40673 -10.73545
45 Torsion 6 3 2 8 48.99082 -8.90873
46 Torsion 6 3 2 9 169.54057 -8.16852
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.33674 | 1.76573
3 C | 2 C | 2.84798 | 1.50708
4 H | 3 C | 2.06555 | 1.09304
5 H | 3 C | 2.06556 | 1.09305
6 C | 3 C | 2.84864 | 1.50743
7 Cl | 6 C | 3.33681 | 1.76576
8 H | 2 C | 2.09187 | 1.10697
9 H | 2 C | 2.06649 | 1.09354
10 H | 6 C | 2.06636 | 1.09347
11 H | 6 C | 2.09250 | 1.10730
------------------------------------------------------------------------------
number of included internuclear distances: 10
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 C | 112.38
1 Cl | 2 C | 8 H | 104.77
1 Cl | 2 C | 9 H | 106.39
3 C | 2 C | 8 H | 110.65
3 C | 2 C | 9 H | 116.00
8 H | 2 C | 9 H | 105.84
2 C | 3 C | 4 H | 110.55
2 C | 3 C | 5 H | 108.34
2 C | 3 C | 6 C | 111.46
4 H | 3 C | 5 H | 107.59
4 H | 3 C | 6 C | 108.27
5 H | 3 C | 6 C | 110.56
3 C | 6 C | 7 Cl | 112.43
3 C | 6 C | 10 H | 116.02
3 C | 6 C | 11 H | 110.56
7 Cl | 6 C | 10 H | 106.41
7 Cl | 6 C | 11 H | 104.75
10 H | 6 C | 11 H | 105.86
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
Task times cpu: 1725.7s wall: 1819.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 1725.9
Time prior to 1st pass: 1725.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252658
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1037.5763835458 -1.32D+03 1.06D-07 5.29D-11 1738.8
2.62D-07 6.13D-11
d= 0,ls=0.0,diis 2 -1037.5763835461 -3.19D-10 1.05D-07 7.01D-11 1751.1
2.68D-07 8.07D-11
Total DFT energy = -1037.576383546138
One electron energy = -1967.907019589881
Coulomb energy = 726.855774179268
Exchange-Corr. energy = -74.218618779713
Nuclear repulsion energy = 277.693480644188
Numeric. integr. density = 56.999976198426
Total iterative time = 25.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019738D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019737D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050205D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565126 6 C s 117 0.455315 6 C s
125 0.058741 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050186D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565126 2 C s 39 0.455314 2 C s
47 0.058708 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044536D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.064954 3 C s
Vector 6 Occ=1.000000D+00 E=-9.780930D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609569 7 Cl s 147 0.503600 7 Cl s
146 -0.328135 7 Cl s 145 -0.121813 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.780827D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609568 1 Cl s 3 0.503600 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.515634D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.866622 7 Cl py 153 0.864351 7 Cl pz
155 0.232663 7 Cl py 156 0.232043 7 Cl pz
151 -0.135010 7 Cl px 158 0.037622 7 Cl py
159 0.037325 7 Cl pz 154 -0.036248 7 Cl px
Vector 9 Occ=1.000000D+00 E=-7.515528D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.013447 1 Cl px 8 -0.681221 1 Cl py
10 0.272076 1 Cl px 11 -0.182882 1 Cl py
9 -0.158806 1 Cl pz 13 0.043893 1 Cl px
12 -0.042642 1 Cl pz 14 -0.029459 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.515198D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.862528 7 Cl pz 152 0.805389 7 Cl py
151 -0.350735 7 Cl px 156 -0.231572 7 Cl pz
155 0.216241 7 Cl py 154 -0.094169 7 Cl px
159 -0.037604 7 Cl pz 158 0.035315 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.515093D+00
MO Center= -9.0D-01, -9.4D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.194993 1 Cl pz 12 0.320841 1 Cl pz
8 -0.295787 1 Cl py 11 -0.079410 1 Cl py
15 0.052256 1 Cl pz
Vector 12 Occ=1.000000D+00 E=-7.505599D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.172897 7 Cl px 152 0.340917 7 Cl py
154 0.314816 7 Cl px 153 -0.158614 7 Cl pz
155 0.091505 7 Cl py 157 0.050209 7 Cl px
156 -0.042573 7 Cl pz
Vector 13 Occ=1.000000D+00 E=-7.505498D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.982487 1 Cl py 7 0.699553 1 Cl px
11 0.263708 1 Cl py 9 0.249830 1 Cl pz
10 0.187767 1 Cl px 12 0.067057 1 Cl pz
14 0.042058 1 Cl py 13 0.029950 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.138636D+00
MO Center= -1.2D-02, 2.1D-02, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.395758 1 Cl s 149 0.396553 7 Cl s
4 -0.214895 1 Cl s 148 -0.215316 7 Cl s
43 0.192378 2 C s 121 0.192745 6 C s
72 0.143272 3 C s 6 0.117731 1 Cl s
150 0.117954 7 Cl s 3 -0.115754 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.115869D+00
MO Center= 1.0D-01, -1.4D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.467753 1 Cl s 149 -0.467384 7 Cl s
4 -0.254421 1 Cl s 148 0.254215 7 Cl s
43 0.160206 2 C s 121 -0.159770 6 C s
6 0.149432 1 Cl s 150 -0.149324 7 Cl s
3 -0.137077 1 Cl s 147 0.136964 7 Cl s
Vector 16 Occ=1.000000D+00 E=-1.005312D+00
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.329889 1 Cl s 149 0.329623 7 Cl s
72 -0.327520 3 C s 4 -0.177565 1 Cl s
148 -0.177416 7 Cl s 43 -0.169209 2 C s
121 -0.169515 6 C s 6 0.119646 1 Cl s
150 0.119537 7 Cl s 68 0.118630 3 C s
Vector 17 Occ=1.000000D+00 E=-9.115067D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315746 2 C s 121 -0.315710 6 C s
5 -0.248181 1 Cl s 149 0.248188 7 Cl s
4 0.133654 1 Cl s 148 -0.133646 7 Cl s
6 -0.107998 1 Cl s 150 0.107948 7 Cl s
39 -0.104505 2 C s 117 0.104477 6 C s
Vector 18 Occ=1.000000D+00 E=-8.268298D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.267740 3 C s 43 -0.207552 2 C s
121 -0.207458 6 C s 5 0.160366 1 Cl s
149 0.160269 7 Cl s 76 0.136450 3 C s
122 -0.098623 6 C px 18 -0.094365 1 Cl pz
68 -0.094486 3 C s 45 0.093691 2 C py
Vector 19 Occ=1.000000D+00 E=-7.252271D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183402 2 C px 80 -0.180733 3 C s
193 -0.146528 9 H s 203 -0.146574 10 H s
16 0.130584 1 Cl px 40 0.126173 2 C px
124 -0.116609 6 C pz 123 -0.114431 6 C py
48 0.104472 2 C px 74 -0.096536 3 C py
Vector 20 Occ=1.000000D+00 E=-7.143493D-01
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.159271 3 C pz 124 0.142904 6 C pz
18 -0.139321 1 Cl pz 45 -0.139271 2 C py
51 0.139707 2 C s 129 -0.138887 6 C s
160 -0.124148 7 Cl px 161 0.120876 7 Cl py
183 0.119662 8 H s 213 -0.119224 11 H s
Vector 21 Occ=1.000000D+00 E=-6.761902D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206488 1 Cl pz 162 0.197729 7 Cl pz
123 0.158728 6 C py 9 -0.130476 1 Cl pz
73 0.126401 3 C px 46 -0.124937 2 C pz
161 -0.123494 7 Cl py 153 -0.122751 7 Cl pz
6 -0.115709 1 Cl s 127 0.115539 6 C py
Vector 22 Occ=1.000000D+00 E=-6.576589D-01
MO Center= 4.0D-02, -5.4D-02, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.250258 1 Cl pz 161 0.247924 7 Cl py
9 -0.156799 1 Cl pz 152 -0.154110 7 Cl py
124 0.140317 6 C pz 160 -0.136059 7 Cl px
46 -0.129087 2 C pz 45 0.125367 2 C py
15 0.114597 1 Cl pz 158 0.112511 7 Cl py
Vector 23 Occ=1.000000D+00 E=-6.344681D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.214599 1 Cl px 44 0.170200 2 C px
122 0.169640 6 C px 73 -0.152836 3 C px
161 0.147448 7 Cl py 48 0.131750 2 C px
7 -0.130494 1 Cl px 160 0.128738 7 Cl px
40 0.112850 2 C px 193 -0.112426 9 H s
Vector 24 Occ=1.000000D+00 E=-6.166505D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250849 7 Cl pz 17 0.204026 1 Cl py
18 -0.167155 1 Cl pz 153 -0.152987 7 Cl pz
74 -0.144603 3 C py 8 -0.123463 1 Cl py
97 -0.120274 4 H s 107 -0.120423 5 H s
159 0.113011 7 Cl pz 165 0.111027 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-5.848239D-01
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.198933 7 Cl py 18 0.190838 1 Cl pz
75 0.186661 3 C pz 97 -0.175615 4 H s
107 0.175363 5 H s 51 -0.154143 2 C s
129 0.153735 6 C s 74 -0.145750 3 C py
79 0.140861 3 C pz 71 0.129191 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.587966D-01
MO Center= 1.1D-01, -1.4D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.329697 7 Cl pz 16 0.274257 1 Cl px
17 -0.249858 1 Cl py 153 -0.196298 7 Cl pz
165 0.187908 7 Cl pz 161 0.175112 7 Cl py
7 -0.162162 1 Cl px 19 0.160335 1 Cl px
8 0.148003 1 Cl py 159 0.147426 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-5.465873D-01
MO Center= 1.6D-01, -2.0D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.508710 3 C s 16 -0.351682 1 Cl px
160 0.338967 7 Cl px 7 0.209649 1 Cl px
19 -0.209991 1 Cl px 151 -0.202217 7 Cl px
163 0.201051 7 Cl px 161 0.187707 7 Cl py
17 -0.168772 1 Cl py 13 -0.157541 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.402956D-01
MO Center= 1.9D-02, -3.1D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.316236 1 Cl py 162 0.270705 7 Cl pz
8 -0.186214 1 Cl py 20 0.184699 1 Cl py
160 -0.180079 7 Cl px 153 -0.158770 7 Cl pz
165 0.156247 7 Cl pz 16 -0.152854 1 Cl px
14 0.139689 1 Cl py 161 0.130666 7 Cl py
Vector 29 Occ=1.000000D+00 E=-5.321879D-01
MO Center= 6.8D-02, -9.7D-02, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.362195 7 Cl px 17 0.312608 1 Cl py
163 0.218410 7 Cl px 151 -0.215566 7 Cl px
16 0.213461 1 Cl px 20 0.187732 1 Cl py
8 -0.185477 1 Cl py 157 0.162152 7 Cl px
14 0.139316 1 Cl py 19 0.131783 1 Cl px
Vector 30 Occ=0.000000D+00 E=-1.769391D-01
MO Center= 9.3D-03, 3.5D-03, 1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.596814 6 C s 51 1.586374 2 C s
166 -1.124499 7 Cl s 22 -1.113936 1 Cl s
80 -1.003117 3 C s 47 0.740654 2 C s
125 0.743217 6 C s 54 -0.488135 2 C pz
131 -0.437643 6 C py 21 -0.407167 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.700948D-01
MO Center= -1.6D-02, 7.3D-03, -5.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.058199 2 C s 129 1.042501 6 C s
22 1.015012 1 Cl s 166 -1.004864 7 Cl s
54 0.498914 2 C pz 25 0.385458 1 Cl pz
21 0.374692 1 Cl pz 47 -0.363155 2 C s
131 -0.360136 6 C py 125 0.355724 6 C s
Vector 32 Occ=0.000000D+00 E=-1.452859D-01
MO Center= -8.0D-02, 1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.314107 3 C s 76 0.871691 3 C s
185 -0.760594 8 H s 215 -0.762595 11 H s
53 -0.534485 2 C py 195 -0.491876 9 H s
205 -0.494092 10 H s 22 0.437022 1 Cl s
130 0.436523 6 C px 166 0.437230 7 Cl s
Vector 33 Occ=0.000000D+00 E=-1.193389D-01
MO Center= -4.2D-01, 5.5D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.154888 3 C s 215 1.169309 11 H s
129 -1.121769 6 C s 185 1.121783 8 H s
51 -1.075081 2 C s 109 -0.743529 5 H s
99 -0.684969 4 H s 195 -0.656419 9 H s
76 0.610236 3 C s 205 -0.610598 10 H s
Vector 34 Occ=0.000000D+00 E=-1.189245D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.027759 4 H s 109 -0.987291 5 H s
51 0.839961 2 C s 185 -0.806607 8 H s
129 -0.767230 6 C s 205 0.763938 10 H s
215 0.736071 11 H s 195 -0.726052 9 H s
83 0.691783 3 C pz 98 0.419033 4 H s
Vector 35 Occ=0.000000D+00 E=-1.062367D-01
MO Center= -5.3D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.473814 6 C py 195 1.454939 9 H s
205 -1.452979 10 H s 99 1.315229 4 H s
109 -1.319310 5 H s 82 -1.153563 3 C py
54 -1.071901 2 C pz 81 -1.029616 3 C px
52 1.015140 2 C px 22 -0.792217 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.773269D-02
MO Center= -5.6D-01, 7.8D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.161833 3 C s 195 1.917993 9 H s
205 1.922825 10 H s 129 -1.751551 6 C s
51 -1.739488 2 C s 99 -1.434465 4 H s
109 -1.433028 5 H s 215 -0.795922 11 H s
185 -0.788467 8 H s 131 -0.771896 6 C py
Vector 37 Occ=0.000000D+00 E=-8.518206D-02
MO Center= -1.7D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.678433 3 C s 51 -10.583101 2 C s
129 -10.596323 6 C s 82 -3.021266 3 C py
130 2.930457 6 C px 52 -2.269738 2 C px
76 2.228154 3 C s 81 2.204894 3 C px
53 -2.142767 2 C py 83 -1.937198 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.719817D-02
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.311105 8 H s 215 -2.312804 11 H s
99 1.280231 4 H s 109 -1.281311 5 H s
195 -1.209211 9 H s 205 1.207323 10 H s
132 -1.037679 6 C pz 54 -0.976271 2 C pz
22 -0.816522 1 Cl s 166 0.800832 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.221620D-02
MO Center= -2.6D-01, 3.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.291691 2 C s 129 -5.251070 6 C s
130 2.780236 6 C px 53 2.264184 2 C py
52 1.942525 2 C px 83 1.871841 3 C pz
99 1.530596 4 H s 109 -1.528206 5 H s
22 -1.401663 1 Cl s 166 1.394828 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.285661D-02
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.573952 3 C s 22 2.475516 1 Cl s
166 2.484932 7 Cl s 129 -1.949904 6 C s
51 -1.931856 2 C s 54 1.535416 2 C pz
82 1.368898 3 C py 131 1.336005 6 C py
25 1.134119 1 Cl pz 81 -1.005984 3 C px
Vector 41 Occ=0.000000D+00 E=-4.201385D-02
MO Center= -2.2D-01, 3.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.080604 2 C s 129 -5.071108 6 C s
22 -2.619787 1 Cl s 166 2.585532 7 Cl s
99 -2.392608 4 H s 109 2.393970 5 H s
185 -2.004659 8 H s 215 2.004579 11 H s
131 1.983118 6 C py 52 1.853704 2 C px
Vector 42 Occ=0.000000D+00 E=-3.425655D-02
MO Center= 5.8D-01, -7.8D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.070443 3 C s 166 -1.672465 7 Cl s
22 -1.643258 1 Cl s 51 -1.589206 2 C s
129 -1.443279 6 C s 25 -1.386699 1 Cl pz
167 1.308863 7 Cl px 195 0.938397 9 H s
205 0.933992 10 H s 131 -0.799844 6 C py
Vector 43 Occ=0.000000D+00 E=-2.875206D-02
MO Center= -1.7D-01, 2.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.668174 3 C s 51 -8.747435 2 C s
129 -8.687319 6 C s 130 3.541948 6 C px
82 -2.554615 3 C py 54 -2.312854 2 C pz
52 -2.167149 2 C px 53 -1.952317 2 C py
81 1.850614 3 C px 76 1.740514 3 C s
Vector 44 Occ=0.000000D+00 E=-2.772488D-02
MO Center= 3.4D-01, -4.6D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.558627 6 C s 51 10.503977 2 C s
81 4.788443 3 C px 53 3.408021 2 C py
130 3.415307 6 C px 83 2.443635 3 C pz
82 1.906073 3 C py 54 1.617388 2 C pz
25 -1.319523 1 Cl pz 132 -1.249489 6 C pz
Vector 45 Occ=0.000000D+00 E=-1.599346D-02
MO Center= -7.5D-01, 1.0D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.461656 3 C s 51 -1.699913 2 C s
129 -1.703359 6 C s 76 -1.664875 3 C s
166 1.502723 7 Cl s 22 1.481376 1 Cl s
82 -1.320498 3 C py 131 1.201215 6 C py
205 -1.180812 10 H s 195 -1.171707 9 H s
Vector 46 Occ=0.000000D+00 E=-1.232526D-02
MO Center= -1.4D-02, 2.8D-02, 5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.438435 6 C py 52 1.384727 2 C px
81 -1.378936 3 C px 169 -1.322019 7 Cl pz
82 -1.218708 3 C py 23 -1.147925 1 Cl px
24 0.908487 1 Cl py 51 -0.842075 2 C s
132 0.791321 6 C pz 53 -0.682622 2 C py
Vector 47 Occ=0.000000D+00 E=-1.107522D-02
MO Center= -1.1D-01, 7.4D-02, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.411689 2 C s 80 -4.086150 3 C s
53 2.947709 2 C py 132 -2.532224 6 C pz
129 -2.200023 6 C s 22 -2.006771 1 Cl s
166 1.908909 7 Cl s 83 1.830902 3 C pz
109 1.541704 5 H s 54 -1.338645 2 C pz
Vector 48 Occ=0.000000D+00 E=-1.081245D-02
MO Center= -5.2D-02, 1.5D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.938944 3 C s 129 -10.208736 6 C s
51 -8.292370 2 C s 82 -1.965413 3 C py
81 1.845139 3 C px 99 -1.698996 4 H s
205 1.655191 10 H s 195 1.433454 9 H s
130 1.399488 6 C px 184 1.257696 8 H s
Vector 49 Occ=0.000000D+00 E= 6.502655D-03
MO Center= -2.6D-01, 3.8D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.363547 6 C s 51 14.171168 2 C s
83 4.017947 3 C pz 81 3.753862 3 C px
22 -3.544057 1 Cl s 166 3.557972 7 Cl s
215 2.906826 11 H s 185 -2.843244 8 H s
99 2.556262 4 H s 109 -2.561006 5 H s
Vector 50 Occ=0.000000D+00 E= 7.623282D-03
MO Center= -3.2D-01, 4.1D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.592860 2 C s 129 10.353625 6 C s
80 -8.336204 3 C s 82 3.217945 3 C py
132 -2.764573 6 C pz 185 -2.461990 8 H s
215 -2.429719 11 H s 81 -2.318447 3 C px
83 2.119048 3 C pz 52 2.045374 2 C px
Vector 51 Occ=0.000000D+00 E= 1.163865D-02
MO Center= -7.7D-01, 1.0D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.371347 2 C s 129 -18.367026 6 C s
52 8.449025 2 C px 195 7.435397 9 H s
205 -7.417490 10 H s 22 -7.194620 1 Cl s
166 7.189332 7 Cl s 131 6.946370 6 C py
130 4.586894 6 C px 185 -4.488685 8 H s
Vector 52 Occ=0.000000D+00 E= 1.346742D-02
MO Center= -6.4D-01, 8.9D-01, 5.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.542199 3 C s 185 3.681828 8 H s
215 3.692312 11 H s 99 -3.494686 4 H s
109 -3.495227 5 H s 129 -2.737877 6 C s
51 -2.659825 2 C s 205 -2.637307 10 H s
195 -2.600133 9 H s 52 -2.529803 2 C px
Vector 53 Occ=0.000000D+00 E= 2.530931D-02
MO Center= 3.9D-01, -6.1D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 7.798831 6 C s 51 6.606016 2 C s
185 -4.629345 8 H s 215 -4.154581 11 H s
76 2.933025 3 C s 130 2.116308 6 C px
168 -2.098649 7 Cl py 47 -1.822021 2 C s
125 -1.804354 6 C s 23 1.790976 1 Cl px
Vector 54 Occ=0.000000D+00 E= 2.603902D-02
MO Center= -1.0D+00, 1.4D+00, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.305031 2 C s 129 -10.353284 6 C s
81 6.695892 3 C px 99 -5.288954 4 H s
109 5.311003 5 H s 82 4.941891 3 C py
195 -4.227199 9 H s 205 4.078043 10 H s
215 -3.999748 11 H s 53 3.497008 2 C py
Vector 55 Occ=0.000000D+00 E= 3.682168D-02
MO Center= -8.3D-02, 1.2D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 10.071899 3 C pz 185 7.158238 8 H s
215 -7.156736 11 H s 99 6.761186 4 H s
109 -6.744032 5 H s 53 5.360476 2 C py
132 -4.803308 6 C pz 81 4.045087 3 C px
82 -3.503463 3 C py 130 2.850050 6 C px
Vector 56 Occ=0.000000D+00 E= 3.750842D-02
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 4.937775 2 C px 129 -4.760352 6 C s
51 4.729720 2 C s 83 -3.720860 3 C pz
132 3.097296 6 C pz 195 3.053495 9 H s
205 -3.030184 10 H s 131 2.938728 6 C py
130 2.709531 6 C px 82 2.577031 3 C py
Vector 57 Occ=0.000000D+00 E= 4.500878D-02
MO Center= -6.7D-01, 9.3D-01, 5.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.601545 3 C s 51 -14.544778 2 C s
129 -14.468975 6 C s 205 6.065643 10 H s
195 6.029127 9 H s 109 -4.663008 5 H s
99 -4.624694 4 H s 53 -4.392113 2 C py
215 -3.436928 11 H s 185 -3.363285 8 H s
Vector 58 Occ=0.000000D+00 E= 4.951528D-02
MO Center= 6.4D-02, -9.2D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.431889 1 Cl s 166 -10.399619 7 Cl s
54 8.328060 2 C pz 82 5.888503 3 C py
81 5.206841 3 C px 131 -5.223640 6 C py
132 4.851100 6 C pz 130 4.325780 6 C px
185 -3.765407 8 H s 215 3.738539 11 H s
Vector 59 Occ=0.000000D+00 E= 7.734147D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.407380 3 C s 129 -21.807911 6 C s
51 -21.446084 2 C s 130 9.635772 6 C px
82 -8.786432 3 C py 54 -7.975805 2 C pz
22 -7.050674 1 Cl s 166 -7.007633 7 Cl s
81 6.508044 3 C px 83 -5.674109 3 C pz
Vector 60 Occ=0.000000D+00 E= 8.204584D-02
MO Center= -8.7D-02, 1.3D-01, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 18.497195 6 C s 51 18.003990 2 C s
80 -17.552755 3 C s 166 -14.093936 7 Cl s
22 -14.015750 1 Cl s 131 -5.562412 6 C py
52 4.867646 2 C px 25 -4.356023 1 Cl pz
54 -2.922264 2 C pz 169 2.874957 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.007972D-02
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.588407 2 C s 129 -33.340438 6 C s
81 13.098857 3 C px 130 10.647504 6 C px
53 8.389334 2 C py 52 6.765199 2 C px
82 6.658818 3 C py 22 -6.384156 1 Cl s
166 6.365505 7 Cl s 83 4.653323 3 C pz
Vector 62 Occ=0.000000D+00 E= 9.963380D-02
MO Center= 3.6D-02, -4.1D-02, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.283521 6 C s 51 9.668316 2 C s
52 8.898883 2 C px 131 7.046011 6 C py
215 5.176815 11 H s 185 -5.071402 8 H s
195 5.025686 9 H s 205 -4.989661 10 H s
132 4.472401 6 C pz 83 4.163610 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.069731D-01
MO Center= -5.6D-02, 8.1D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.747678 2 C s 129 32.600917 6 C s
80 -27.910740 3 C s 22 -11.817810 1 Cl s
166 -11.857816 7 Cl s 76 -7.334468 3 C s
185 -4.235163 8 H s 215 -4.175781 11 H s
184 -3.696546 8 H s 214 -3.663678 11 H s
Vector 64 Occ=0.000000D+00 E= 1.471306D-01
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.414041 2 C s 129 -56.128651 6 C s
22 -20.209585 1 Cl s 166 20.286948 7 Cl s
81 9.986649 3 C px 52 8.284836 2 C px
131 8.301909 6 C py 130 6.468996 6 C px
53 5.838816 2 C py 25 -4.980089 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.608770D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 44.709845 3 C s 129 -10.163897 6 C s
22 -9.704833 1 Cl s 51 -9.493252 2 C s
166 -9.469912 7 Cl s 82 -5.429090 3 C py
54 -4.981636 2 C pz 98 -4.967238 4 H s
108 -4.938984 5 H s 76 4.727188 3 C s
Vector 66 Occ=0.000000D+00 E= 1.912758D-01
MO Center= -6.2D-02, 8.3D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.020453 3 C s 80 -9.964713 3 C s
51 6.729832 2 C s 129 6.646894 6 C s
72 -3.071218 3 C s 82 2.979306 3 C py
81 -2.161038 3 C px 83 1.918642 3 C pz
93 -1.640812 3 C dyy 95 -1.641236 3 C dzz
Vector 67 Occ=0.000000D+00 E= 1.977666D-01
MO Center= -4.3D-03, 1.1D-02, 4.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.149810 3 C s 166 -4.406257 7 Cl s
22 -4.321559 1 Cl s 82 -2.280370 3 C py
54 -2.225947 2 C pz 81 1.633385 3 C px
76 -1.606023 3 C s 83 -1.490563 3 C pz
130 1.425987 6 C px 132 1.282901 6 C pz
Vector 68 Occ=0.000000D+00 E= 2.222038D-01
MO Center= -1.1D-03, 1.4D-02, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.128816 2 C s 125 -5.132440 6 C s
52 -4.509959 2 C px 131 -3.546335 6 C py
205 2.636791 10 H s 195 -2.617315 9 H s
129 2.551645 6 C s 132 -2.216434 6 C pz
51 -2.187538 2 C s 150 2.169169 7 Cl s
Vector 69 Occ=0.000000D+00 E= 2.257502D-01
MO Center= 1.2D-01, -1.6D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.285342 2 C s 129 -6.133390 6 C s
52 4.221527 2 C px 130 3.663639 6 C px
131 2.354451 6 C py 195 2.359254 9 H s
205 -2.361441 10 H s 150 2.060096 7 Cl s
6 -2.037893 1 Cl s 81 2.004277 3 C px
Vector 70 Occ=0.000000D+00 E= 2.287064D-01
MO Center= -2.9D-02, 4.4D-02, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.023046 3 C s 22 -7.786593 1 Cl s
166 -7.751833 7 Cl s 51 6.667337 2 C s
129 6.551540 6 C s 131 -5.085969 6 C py
52 4.806370 2 C px 76 3.985479 3 C s
214 -3.539100 11 H s 184 -3.506007 8 H s
Vector 71 Occ=0.000000D+00 E= 2.337656D-01
MO Center= -2.2D-01, 1.8D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.095027 3 C pz 82 -4.761355 3 C py
51 -4.341527 2 C s 131 4.238044 6 C py
52 3.903329 2 C px 109 -3.701548 5 H s
99 3.636351 4 H s 195 3.543290 9 H s
205 -2.761648 10 H s 125 -2.540066 6 C s
Vector 72 Occ=0.000000D+00 E= 2.340860D-01
MO Center= -1.0D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.697370 6 C s 51 17.152989 2 C s
22 -7.363616 1 Cl s 166 -7.192326 7 Cl s
47 4.861976 2 C s 80 -4.636635 3 C s
125 4.445964 6 C s 204 -3.999444 10 H s
194 -3.748999 9 H s 205 -3.309154 10 H s
Vector 73 Occ=0.000000D+00 E= 2.534199D-01
MO Center= -9.1D-02, 1.3D-01, 8.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.308511 6 C pz 83 -5.128774 3 C pz
51 4.838882 2 C s 52 4.850838 2 C px
129 -4.843855 6 C s 185 -4.792713 8 H s
215 4.809320 11 H s 53 -3.661696 2 C py
125 -3.517437 6 C s 47 3.474402 2 C s
Vector 74 Occ=0.000000D+00 E= 2.627676D-01
MO Center= 1.3D-02, -1.3D-02, 4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.722404 3 C s 51 -15.065735 2 C s
129 -15.052021 6 C s 76 -6.533342 3 C s
47 5.149607 2 C s 125 5.146748 6 C s
130 3.694906 6 C px 82 -2.704698 3 C py
53 -2.486728 2 C py 52 -2.241057 2 C px
Vector 75 Occ=0.000000D+00 E= 2.729655D-01
MO Center= 1.2D-04, 6.8D-06, -6.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -13.144747 6 C s 51 13.013967 2 C s
83 -6.110246 3 C pz 82 5.295376 3 C py
99 -5.289895 4 H s 109 5.281415 5 H s
52 5.049239 2 C px 22 -3.952698 1 Cl s
166 3.950354 7 Cl s 185 -3.933223 8 H s
Vector 76 Occ=0.000000D+00 E= 2.825679D-01
MO Center= -1.2D-01, 1.8D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.608695 3 C s 129 -5.543500 6 C s
51 -5.327867 2 C s 76 -3.381281 3 C s
82 -2.316527 3 C py 6 -1.723246 1 Cl s
81 1.722894 3 C px 150 -1.705520 7 Cl s
83 -1.531294 3 C pz 72 1.362877 3 C s
Vector 77 Occ=0.000000D+00 E= 2.939193D-01
MO Center= -5.3D-02, 7.4D-02, 4.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.146954 2 C s 129 -20.191645 6 C s
52 4.935913 2 C px 81 4.857778 3 C px
166 4.272348 7 Cl s 22 -4.239964 1 Cl s
130 4.038286 6 C px 82 3.154621 3 C py
131 2.665275 6 C py 184 -2.617013 8 H s
Vector 78 Occ=0.000000D+00 E= 3.080165D-01
MO Center= 1.6D-03, 1.3D-03, 9.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.951423 3 C s 51 -8.578798 2 C s
129 -8.504982 6 C s 47 -5.486472 2 C s
125 -5.496248 6 C s 130 2.121307 6 C px
82 -2.042513 3 C py 76 -1.931254 3 C s
54 -1.879314 2 C pz 195 1.852514 9 H s
Vector 79 Occ=0.000000D+00 E= 3.154942D-01
MO Center= -1.0D-01, 1.4D-01, 8.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.487301 2 C s 129 -2.465776 6 C s
52 2.375457 2 C px 205 -1.844699 10 H s
195 1.816375 9 H s 185 -1.749438 8 H s
215 1.753374 11 H s 131 1.504364 6 C py
130 1.393402 6 C px 132 1.342567 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.273397D-01
MO Center= 2.2D-01, -3.2D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.032174 2 C s 129 -5.488953 6 C s
82 2.963295 3 C py 81 2.391420 3 C px
131 -2.318897 6 C py 99 -2.248466 4 H s
109 2.259155 5 H s 22 -2.216022 1 Cl s
205 2.126634 10 H s 83 -2.009120 3 C pz
Vector 81 Occ=0.000000D+00 E= 3.274007D-01
MO Center= 3.0D-02, -1.4D-02, 4.5D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 8.693464 7 Cl s 22 8.532261 1 Cl s
80 -5.708328 3 C s 129 -4.684511 6 C s
131 4.262064 6 C py 51 -4.220061 2 C s
52 -4.148025 2 C px 47 -3.217304 2 C s
125 -3.192733 6 C s 195 -2.811207 9 H s
Vector 82 Occ=0.000000D+00 E= 3.403489D-01
MO Center= -1.9D-01, 3.0D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.350757 3 C s 129 -13.366904 6 C s
51 -13.192767 2 C s 166 5.122973 7 Cl s
22 4.604747 1 Cl s 130 2.605565 6 C px
53 -2.053858 2 C py 52 -1.895888 2 C px
109 -1.769815 5 H s 167 -1.698812 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.421137D-01
MO Center= -1.9D-01, 2.2D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.539375 6 C s 47 -6.430426 2 C s
22 5.918351 1 Cl s 166 -5.469623 7 Cl s
82 3.971206 3 C py 81 3.537065 3 C px
131 -3.392147 6 C py 54 2.851647 2 C pz
99 -2.795771 4 H s 109 2.644295 5 H s
Vector 84 Occ=0.000000D+00 E= 3.863329D-01
MO Center= -4.1D-01, 5.4D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.132745 3 C s 129 -7.438141 6 C s
51 -7.324181 2 C s 76 4.292394 3 C s
22 -3.920769 1 Cl s 166 -3.913887 7 Cl s
205 2.847923 10 H s 195 2.807423 9 H s
82 -2.628370 3 C py 54 -2.540401 2 C pz
Vector 85 Occ=0.000000D+00 E= 3.901848D-01
MO Center= -5.4D-01, 7.8D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.201009 6 C s 47 7.111619 2 C s
51 4.198304 2 C s 129 -4.052991 6 C s
204 3.994494 10 H s 194 -3.955865 9 H s
6 -2.665979 1 Cl s 150 2.643754 7 Cl s
132 -2.429818 6 C pz 52 -2.326183 2 C px
Vector 86 Occ=0.000000D+00 E= 3.950881D-01
MO Center= 1.6D-02, -1.0D-02, -1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.593808 3 C s 129 -9.270966 6 C s
51 -9.200718 2 C s 47 -6.701564 2 C s
125 -6.733114 6 C s 76 4.539031 3 C s
130 3.338357 6 C px 166 3.120232 7 Cl s
22 3.075084 1 Cl s 53 -2.952947 2 C py
Vector 87 Occ=0.000000D+00 E= 4.005350D-01
MO Center= -7.8D-02, 8.5D-02, 6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.292061 1 Cl s 166 -5.254965 7 Cl s
47 -4.421677 2 C s 125 4.357437 6 C s
131 -3.944370 6 C py 6 -3.062087 1 Cl s
150 3.032333 7 Cl s 52 -2.853864 2 C px
54 2.771678 2 C pz 194 -2.256748 9 H s
Vector 88 Occ=0.000000D+00 E= 4.076955D-01
MO Center= -8.5D-01, 1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.493136 3 C s 47 -3.298612 2 C s
125 -3.284474 6 C s 76 -2.965618 3 C s
78 -2.649405 3 C py 99 -2.631625 4 H s
109 -2.621901 5 H s 77 1.934999 3 C px
214 1.715716 11 H s 79 -1.702987 3 C pz
Vector 89 Occ=0.000000D+00 E= 4.272680D-01
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.513131 6 C s 51 6.404818 2 C s
52 5.059052 2 C px 131 5.054706 6 C py
82 -4.214829 3 C py 98 3.943608 4 H s
108 -3.961967 5 H s 83 3.184260 3 C pz
79 3.000151 3 C pz 81 -2.955964 3 C px
Vector 90 Occ=0.000000D+00 E= 4.291762D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.218176 1 Cl s 166 8.241244 7 Cl s
47 6.109839 2 C s 125 6.081266 6 C s
80 -5.058302 3 C s 6 -3.821141 1 Cl s
150 -3.789819 7 Cl s 54 2.836923 2 C pz
82 2.730384 3 C py 131 2.440501 6 C py
Vector 91 Occ=0.000000D+00 E= 4.323910D-01
MO Center= 9.9D-02, -1.3D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.153712 3 C s 51 15.385035 2 C s
129 15.383246 6 C s 47 6.783157 2 C s
125 6.745442 6 C s 6 -5.464424 1 Cl s
150 -5.478343 7 Cl s 76 -5.424498 3 C s
184 -3.417359 8 H s 214 -3.409189 11 H s
Vector 92 Occ=0.000000D+00 E= 4.668077D-01
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.590312 6 C s 47 6.514050 2 C s
6 5.281220 1 Cl s 150 -5.284077 7 Cl s
77 5.092964 3 C px 51 -4.706979 2 C s
130 -4.675826 6 C px 129 4.521836 6 C s
83 -4.349399 3 C pz 22 -4.252298 1 Cl s
Vector 93 Occ=0.000000D+00 E= 4.780267D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.753288 3 C s 76 19.664193 3 C s
51 -16.209426 2 C s 129 -15.033972 6 C s
47 -8.283032 2 C s 125 -7.846376 6 C s
108 -6.768384 5 H s 98 -6.665586 4 H s
72 -4.158379 3 C s 82 -4.049370 3 C py
Vector 94 Occ=0.000000D+00 E= 4.832305D-01
MO Center= -1.7D-01, 2.3D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.848813 6 C s 51 35.327912 2 C s
22 -10.202824 1 Cl s 166 10.043395 7 Cl s
125 -9.813199 6 C s 47 9.539311 2 C s
52 8.080625 2 C px 184 -6.613944 8 H s
214 6.583404 11 H s 82 5.629619 3 C py
Vector 95 Occ=0.000000D+00 E= 5.123503D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.029577 6 C s 51 -11.694781 2 C s
166 11.512245 7 Cl s 22 11.407341 1 Cl s
80 -8.857745 3 C s 54 3.823585 2 C pz
131 3.702596 6 C py 214 3.530013 11 H s
184 3.501200 8 H s 6 -2.964744 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.241079D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.613260 2 C s 129 -20.343218 6 C s
47 -10.394153 2 C s 125 10.405594 6 C s
22 -5.778058 1 Cl s 166 5.688712 7 Cl s
81 5.142205 3 C px 77 -4.203013 3 C px
130 3.826700 6 C px 53 3.300121 2 C py
Vector 97 Occ=0.000000D+00 E= 5.469227D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.922210 3 C s 126 2.718153 6 C px
47 -2.647053 2 C s 125 -2.658644 6 C s
150 -2.240049 7 Cl s 6 -2.206778 1 Cl s
50 -1.951914 2 C pz 72 -1.944107 3 C s
49 -1.793608 2 C py 98 -1.741485 4 H s
Vector 98 Occ=0.000000D+00 E= 5.552139D-01
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.571490 6 C s 51 17.225957 2 C s
22 -7.864704 1 Cl s 166 7.839720 7 Cl s
81 3.145974 3 C px 79 -2.568636 3 C pz
83 2.411477 3 C pz 6 2.373376 1 Cl s
150 -2.365865 7 Cl s 53 2.290087 2 C py
Vector 99 Occ=0.000000D+00 E= 5.670759D-01
MO Center= -1.2D-01, 1.9D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.443399 3 C s 51 -18.427081 2 C s
129 -18.215199 6 C s 76 -10.621921 3 C s
82 -3.583377 3 C py 130 3.508772 6 C px
125 3.185091 6 C s 47 3.092762 2 C s
81 2.595540 3 C px 72 2.402097 3 C s
Vector 100 Occ=0.000000D+00 E= 5.915292D-01
MO Center= -5.6D-02, 6.7D-02, 3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.902395 2 C s 129 -4.661883 6 C s
47 -3.417289 2 C s 125 3.370476 6 C s
79 -2.233965 3 C pz 52 1.882417 2 C px
131 1.540396 6 C py 22 -1.433468 1 Cl s
166 1.409899 7 Cl s 127 -1.300510 6 C py
Vector 101 Occ=0.000000D+00 E= 6.231593D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.265911 2 C s 129 -5.188601 6 C s
47 -2.470788 2 C s 125 2.375800 6 C s
48 -2.048705 2 C px 150 1.501140 7 Cl s
6 -1.454744 1 Cl s 43 1.430509 2 C s
121 -1.409047 6 C s 127 -1.403204 6 C py
Vector 102 Occ=0.000000D+00 E= 6.389818D-01
MO Center= -3.3D-01, 4.5D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.513966 3 C s 47 -9.492951 2 C s
125 -9.537194 6 C s 51 8.046500 2 C s
129 8.077750 6 C s 80 -7.397883 3 C s
6 3.868531 1 Cl s 150 3.869064 7 Cl s
72 -3.618854 3 C s 22 -3.365664 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.803749D-01
MO Center= 4.8D-02, -6.8D-02, -4.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.541680 2 C s 129 -11.531582 6 C s
47 -10.397097 2 C s 125 10.375497 6 C s
6 6.635590 1 Cl s 150 -6.609094 7 Cl s
22 -4.252929 1 Cl s 166 4.254184 7 Cl s
43 2.653789 2 C s 121 -2.647699 6 C s
Vector 104 Occ=0.000000D+00 E= 6.988257D-01
MO Center= 3.5D-02, -4.4D-02, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.224147 3 C s 6 -6.722451 1 Cl s
150 -6.746239 7 Cl s 72 -4.801495 3 C s
129 -4.474303 6 C s 51 -4.443970 2 C s
47 -3.990932 2 C s 125 -3.952457 6 C s
22 3.661419 1 Cl s 166 3.675257 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.852604D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.698678 6 C s 47 5.655790 2 C s
6 -4.704017 1 Cl s 150 4.698539 7 Cl s
83 -3.097000 3 C pz 126 2.230694 6 C px
82 2.185858 3 C py 48 2.147482 2 C px
49 2.109680 2 C py 127 2.001306 6 C py
Vector 106 Occ=0.000000D+00 E= 8.082915D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.366686 3 C s 47 -6.137214 2 C s
125 -6.026568 6 C s 78 -2.520415 3 C py
126 2.183556 6 C px 77 1.842960 3 C px
79 -1.629041 3 C pz 52 1.613299 2 C px
6 1.554365 1 Cl s 49 -1.457941 2 C py
Vector 107 Occ=0.000000D+00 E= 8.367270D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -6.044395 6 C s 51 5.997006 2 C s
125 -5.722886 6 C s 47 5.673913 2 C s
6 -3.440970 1 Cl s 150 3.421304 7 Cl s
52 2.739153 2 C px 184 -1.895799 8 H s
214 1.901678 11 H s 131 1.750069 6 C py
Vector 108 Occ=0.000000D+00 E= 8.438983D-01
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.247889 3 C s 125 -5.450098 6 C s
47 -5.368074 2 C s 150 2.729671 7 Cl s
6 2.669040 1 Cl s 51 2.440454 2 C s
72 -2.371912 3 C s 78 -2.297001 3 C py
129 2.308073 6 C s 48 -2.216450 2 C px
Vector 109 Occ=0.000000D+00 E= 8.683174D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.791411 2 C px 127 3.609428 6 C py
125 -3.191371 6 C s 47 3.164166 2 C s
129 -2.945151 6 C s 51 2.926544 2 C s
77 -2.294485 3 C px 193 2.254696 9 H s
203 -2.259538 10 H s 78 -2.176278 3 C py
Vector 110 Occ=0.000000D+00 E= 8.891591D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.616167 3 C s 47 -3.587980 2 C s
125 -3.600200 6 C s 76 3.347411 3 C s
51 -2.793450 2 C s 129 -2.736191 6 C s
128 1.952250 6 C pz 49 1.931697 2 C py
72 -1.623626 3 C s 22 -1.375473 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.494190D-01
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.796934 6 C s 6 3.770250 1 Cl s
47 -3.780544 2 C s 150 3.774382 7 Cl s
128 -2.427463 6 C pz 50 2.050985 2 C pz
43 1.387813 2 C s 121 1.394258 6 C s
78 1.383696 3 C py 61 1.346607 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.659954D-01
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.732488 6 C py 47 3.593259 2 C s
125 -3.562820 6 C s 48 3.071758 2 C px
51 2.933428 2 C s 129 -2.943755 6 C s
6 -2.786644 1 Cl s 150 2.773682 7 Cl s
50 -2.131756 2 C pz 77 -2.141758 3 C px
Vector 113 Occ=0.000000D+00 E= 9.870214D-01
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.121446 6 C s 51 3.099720 2 C s
77 2.493142 3 C px 128 2.358883 6 C pz
22 -2.107617 1 Cl s 78 2.112351 3 C py
166 2.104943 7 Cl s 50 1.859313 2 C pz
183 -1.656478 8 H s 213 1.652366 11 H s
Vector 114 Occ=0.000000D+00 E= 9.978596D-01
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.744680 6 C s 51 7.699030 2 C s
79 -5.932353 3 C pz 128 3.993813 6 C pz
78 3.482749 3 C py 49 -2.652469 2 C py
81 2.636577 3 C px 50 2.545174 2 C pz
98 -2.522916 4 H s 108 2.503026 5 H s
Vector 115 Occ=0.000000D+00 E= 1.004090D+00
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.115872 3 C s 125 4.813088 6 C s
47 4.762187 2 C s 6 -3.561939 1 Cl s
150 -3.573782 7 Cl s 76 -2.194158 3 C s
121 -1.873729 6 C s 43 -1.848280 2 C s
61 -1.830531 2 C dxx 127 -1.645436 6 C py
Vector 116 Occ=0.000000D+00 E= 1.014564D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.112208 2 C s 129 6.113864 6 C s
76 -5.807579 3 C s 80 -5.789006 3 C s
47 4.997489 2 C s 125 4.974672 6 C s
78 2.413808 3 C py 22 -2.127955 1 Cl s
48 2.128424 2 C px 166 -2.129178 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.076442D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.224841 6 C s 47 6.141136 2 C s
80 -4.068874 3 C s 76 -3.856600 3 C s
126 -2.913973 6 C px 50 2.887633 2 C pz
22 2.159028 1 Cl s 166 2.135249 7 Cl s
72 -1.842209 3 C s 61 -1.741290 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.080472D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.610529 2 C s 125 -6.573326 6 C s
77 2.596913 3 C px 51 2.372683 2 C s
129 -2.360666 6 C s 126 2.312674 6 C px
65 2.234162 2 C dyz 131 2.100985 6 C py
52 1.978071 2 C px 48 1.957441 2 C px
Vector 119 Occ=0.000000D+00 E= 1.099055D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.449314 2 C s 125 -7.418852 6 C s
43 -3.012946 2 C s 121 3.009639 6 C s
131 2.591711 6 C py 48 2.528100 2 C px
64 -2.509562 2 C dyy 52 2.404475 2 C px
126 2.118225 6 C px 194 2.109140 9 H s
Vector 120 Occ=0.000000D+00 E= 1.113900D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.741044 3 C s 126 3.403736 6 C px
95 2.945258 3 C dzz 22 -2.616311 1 Cl s
166 -2.624744 7 Cl s 49 -2.607936 2 C py
93 2.261566 3 C dyy 90 2.162437 3 C dxx
50 -1.963668 2 C pz 97 -1.780514 4 H s
Vector 121 Occ=0.000000D+00 E= 1.119942D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.794760 3 C s 78 -3.203954 3 C py
76 2.675113 3 C s 63 -2.323208 2 C dxz
77 2.332930 3 C px 79 -2.069948 3 C pz
139 -1.935986 6 C dxx 150 -1.889733 7 Cl s
6 -1.869451 1 Cl s 43 -1.856258 2 C s
Vector 122 Occ=0.000000D+00 E= 1.141830D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.893493 2 C s 129 -7.858965 6 C s
6 -3.440580 1 Cl s 150 3.429369 7 Cl s
126 -3.345817 6 C px 50 -2.889547 2 C pz
49 -1.978004 2 C py 130 1.932630 6 C px
83 1.855986 3 C pz 79 -1.726440 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.198399D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.760827 2 C s 129 -5.658258 6 C s
79 -2.372802 3 C pz 125 -1.985656 6 C s
47 1.741132 2 C s 77 -1.578879 3 C px
81 1.506408 3 C px 48 1.478454 2 C px
203 -1.373319 10 H s 126 1.352876 6 C px
Vector 124 Occ=0.000000D+00 E= 1.205443D+00
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.840083 3 C s 47 5.325947 2 C s
125 5.237660 6 C s 129 -3.819571 6 C s
51 -3.666342 2 C s 61 -3.583848 2 C dxx
43 -3.379663 2 C s 121 -3.309454 6 C s
139 -3.207694 6 C dxx 94 2.911604 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.212992D+00
MO Center= -4.9D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.144876 6 C s 51 5.076861 2 C s
77 3.577985 3 C px 48 2.361726 2 C px
126 2.215133 6 C px 6 -2.203381 1 Cl s
150 2.197712 7 Cl s 63 2.174691 2 C dxz
47 1.892806 2 C s 139 -1.867692 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.275461D+00
MO Center= -4.4D-01, 7.3D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.796728 3 C s 76 3.306993 3 C s
125 -2.943402 6 C s 98 -2.690612 4 H s
47 -2.293013 2 C s 126 2.244200 6 C px
140 2.138404 6 C dxy 166 -2.122931 7 Cl s
108 -2.087045 5 H s 22 -1.996478 1 Cl s
Vector 127 Occ=0.000000D+00 E= 1.276064D+00
MO Center= -7.2D-01, 8.6D-01, 6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.360640 2 C s 108 3.112212 5 H s
125 -2.811468 6 C s 98 -2.583823 4 H s
82 2.548612 3 C py 79 -2.086527 3 C pz
81 2.065175 3 C px 43 -2.001322 2 C s
62 -1.955366 2 C dxy 6 -1.689763 1 Cl s
Vector 128 Occ=0.000000D+00 E= 1.278691D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.381059 6 C s 51 5.315411 2 C s
214 -3.042062 11 H s 184 -3.012345 8 H s
213 -2.450081 11 H s 183 -2.431121 8 H s
166 -2.200246 7 Cl s 22 -2.145643 1 Cl s
128 -1.900883 6 C pz 190 -1.873200 8 H py
Vector 129 Occ=0.000000D+00 E= 1.315493D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.996928 6 C s 51 14.525253 2 C s
47 -9.513601 2 C s 125 9.534689 6 C s
52 4.120664 2 C px 166 3.711125 7 Cl s
22 -3.637474 1 Cl s 130 3.631175 6 C px
49 -3.511809 2 C py 121 -3.483174 6 C s
Vector 130 Occ=0.000000D+00 E= 1.318460D+00
MO Center= -5.1D-01, 7.1D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.004856 3 C s 51 -13.992468 2 C s
129 -13.456522 6 C s 72 3.247286 3 C s
43 -2.548059 2 C s 121 -2.425650 6 C s
76 -2.232979 3 C s 93 2.197332 3 C dyy
22 2.035303 1 Cl s 82 -2.030748 3 C py
Vector 131 Occ=0.000000D+00 E= 1.347982D+00
MO Center= -3.8D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.503311 2 C s 129 -8.536905 6 C s
47 6.715397 2 C s 125 -6.735078 6 C s
22 -3.174832 1 Cl s 166 3.190033 7 Cl s
97 2.894319 4 H s 107 -2.886568 5 H s
79 2.133926 3 C pz 204 2.120906 10 H s
Vector 132 Occ=0.000000D+00 E= 1.376992D+00
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.852733 3 C s 47 -12.524140 2 C s
125 -12.514664 6 C s 80 8.379278 3 C s
72 -8.090186 3 C s 95 -6.244542 3 C dzz
93 -6.160195 3 C dyy 90 -5.781357 3 C dxx
51 -3.760489 2 C s 43 3.740990 2 C s
Vector 133 Occ=0.000000D+00 E= 1.409871D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.913201 3 C s 47 3.360951 2 C s
125 3.181944 6 C s 64 -2.652762 2 C dyy
141 2.248673 6 C dxz 92 2.234114 3 C dxz
93 -2.230353 3 C dyy 94 -2.129165 3 C dyz
6 -2.027357 1 Cl s 150 -1.996707 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.412566D+00
MO Center= -4.0D-01, 5.5D-01, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.401804 6 C s 51 14.312448 2 C s
22 -3.858209 1 Cl s 166 3.870770 7 Cl s
107 3.381631 5 H s 97 -3.349694 4 H s
125 -3.184224 6 C s 47 3.044682 2 C s
214 2.927366 11 H s 184 -2.876060 8 H s
Vector 135 Occ=0.000000D+00 E= 1.458526D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.367680 3 C s 76 7.908541 3 C s
51 6.493035 2 C s 129 6.398556 6 C s
95 -3.062618 3 C dzz 72 -2.982861 3 C s
64 2.847995 2 C dyy 43 2.756312 2 C s
141 -2.757316 6 C dxz 121 2.696069 6 C s
Vector 136 Occ=0.000000D+00 E= 1.473285D+00
MO Center= -9.5D-02, 1.3D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.691838 2 C s 125 -8.624079 6 C s
61 -4.223576 2 C dxx 121 3.411234 6 C s
43 -3.390518 2 C s 193 3.352919 9 H s
203 -3.368404 10 H s 6 3.070728 1 Cl s
142 3.077587 6 C dyy 150 -3.079041 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.500783D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.390598 3 C s 80 -8.984709 3 C s
72 -6.399676 3 C s 125 -5.887882 6 C s
47 -5.787172 2 C s 93 -4.037725 3 C dyy
95 -3.842076 3 C dzz 78 -3.739778 3 C py
97 3.580113 4 H s 107 3.592611 5 H s
Vector 138 Occ=0.000000D+00 E= 1.623714D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.231222 1 Cl s 150 12.260921 7 Cl s
22 -7.814146 1 Cl s 166 -7.826124 7 Cl s
80 4.628756 3 C s 51 4.221765 2 C s
129 4.233421 6 C s 37 -3.830506 1 Cl dzz
179 -3.797421 7 Cl dyy 181 -3.780255 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.651670D+00
MO Center= 1.7D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.826668 1 Cl s 150 -11.793324 7 Cl s
47 -5.514168 2 C s 125 5.521656 6 C s
22 -5.130224 1 Cl s 166 5.111248 7 Cl s
51 4.415394 2 C s 129 -4.384880 6 C s
37 -3.578053 1 Cl dzz 179 3.541501 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.113194D+00
MO Center= 2.9D-01, -2.9D-01, -7.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.421262 1 Cl py 125 -1.349900 6 C s
47 1.280021 2 C s 14 -1.259144 1 Cl py
162 -1.227465 7 Cl pz 159 1.093311 7 Cl pz
160 0.980050 7 Cl px 215 -0.937579 11 H s
20 -0.920726 1 Cl py 157 -0.862615 7 Cl px
Vector 141 Occ=0.000000D+00 E= 2.115938D+00
MO Center= 9.9D-02, -2.4D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.913460 3 C s 17 -1.397945 1 Cl py
162 -1.276018 7 Cl pz 14 1.230651 1 Cl py
76 1.214774 3 C s 159 1.108368 7 Cl pz
16 0.851203 1 Cl px 20 0.836223 1 Cl py
185 -0.834558 8 H s 165 0.814001 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.152698D+00
MO Center= 1.8D-01, -2.8D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.725545 3 C s 166 -2.498069 7 Cl s
22 -2.430139 1 Cl s 76 -1.599890 3 C s
54 -1.213274 2 C pz 160 -1.127138 7 Cl px
82 -0.991942 3 C py 157 0.979962 7 Cl px
16 0.915978 1 Cl px 72 0.879071 3 C s
Vector 143 Occ=0.000000D+00 E= 2.154296D+00
MO Center= 2.4D-01, -2.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.937840 2 C s 129 -2.928586 6 C s
16 -1.449687 1 Cl px 185 -1.409164 8 H s
215 1.392312 11 H s 13 1.251823 1 Cl px
22 -1.183353 1 Cl s 161 -1.125089 7 Cl py
166 1.073875 7 Cl s 158 0.975999 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.181578D+00
MO Center= 1.5D-01, -1.9D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.312611 3 C s 129 -1.983889 6 C s
51 -1.973507 2 C s 22 -1.138314 1 Cl s
166 -1.143630 7 Cl s 125 -0.966959 6 C s
16 0.955041 1 Cl px 47 -0.938248 2 C s
76 -0.837160 3 C s 195 0.811331 9 H s
Vector 145 Occ=0.000000D+00 E= 2.202229D+00
MO Center= 1.7D-01, -2.3D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.186593 2 C s 129 -2.146440 6 C s
83 -1.263660 3 C pz 82 1.194383 3 C py
125 0.972593 6 C s 47 -0.945747 2 C s
99 -0.900390 4 H s 109 0.903581 5 H s
108 0.865757 5 H s 98 -0.860784 4 H s
Vector 146 Occ=0.000000D+00 E= 2.229287D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.757399 6 C s 47 2.739590 2 C s
6 -1.119434 1 Cl s 150 1.110846 7 Cl s
43 -1.001987 2 C s 121 1.002185 6 C s
27 -0.913491 1 Cl dxy 171 0.870768 7 Cl dxy
61 -0.810513 2 C dxx 172 0.814123 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.235788D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.367999 1 Cl pz 125 1.319868 6 C s
76 -1.299936 3 C s 47 1.270025 2 C s
161 1.190436 7 Cl py 15 -0.998749 1 Cl pz
158 -0.879005 7 Cl py 72 0.781460 3 C s
162 -0.704067 7 Cl pz 21 -0.689028 1 Cl pz
Vector 148 Occ=0.000000D+00 E= 2.245781D+00
MO Center= 2.3D-01, -3.2D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.366055 3 C s 76 8.031671 3 C s
47 -4.217364 2 C s 125 -4.170689 6 C s
51 -3.946846 2 C s 129 -3.962129 6 C s
72 -2.305295 3 C s 93 -1.332094 3 C dyy
126 1.292741 6 C px 95 -1.245819 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.285256D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.989257 2 C s 129 -2.981709 6 C s
22 -1.737333 1 Cl s 166 1.731363 7 Cl s
131 1.357809 6 C py 18 1.345933 1 Cl pz
52 1.118045 2 C px 15 -0.988347 1 Cl pz
174 0.858267 7 Cl dyz 161 -0.848848 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.321203D+00
MO Center= 1.1D-01, -1.4D-01, -8.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.436377 2 C s 129 -2.439091 6 C s
82 1.143271 3 C py 83 -1.142456 3 C pz
125 1.138580 6 C s 47 -1.118978 2 C s
99 -0.946707 4 H s 109 0.949654 5 H s
30 0.926856 1 Cl dyz 183 0.844529 8 H s
Vector 151 Occ=0.000000D+00 E= 2.353641D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.261632 6 C s 51 3.174739 2 C s
52 1.994006 2 C px 132 1.450860 6 C pz
131 1.240929 6 C py 215 1.133020 11 H s
185 -1.125872 8 H s 214 1.064963 11 H s
184 -1.050651 8 H s 28 1.019858 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.361977D+00
MO Center= 1.2D-01, -1.8D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.690579 3 C s 80 2.801597 3 C s
51 -2.630876 2 C s 129 -2.565267 6 C s
72 -2.260319 3 C s 47 -2.135949 2 C s
125 -2.124140 6 C s 78 -1.632913 3 C py
95 -1.410548 3 C dzz 93 -1.328584 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.408144D+00
MO Center= 4.4D-02, -5.7D-02, -3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.944238 3 C s 51 -3.601627 2 C s
129 -3.583413 6 C s 76 -1.637795 3 C s
125 1.517636 6 C s 47 1.495136 2 C s
6 -1.256887 1 Cl s 150 -1.256665 7 Cl s
34 -1.006883 1 Cl dxz 28 0.987433 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.529240D+00
MO Center= 4.0D-02, -5.8D-02, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.169287 1 Cl s 150 -4.154187 7 Cl s
51 -2.985069 2 C s 129 2.960804 6 C s
47 -2.857082 2 C s 125 2.835650 6 C s
50 1.839515 2 C pz 127 -1.423340 6 C py
185 1.429109 8 H s 215 -1.427866 11 H s
Vector 155 Occ=0.000000D+00 E= 2.542209D+00
MO Center= 1.1D-01, -1.5D-01, -9.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.569675 7 Cl s 6 4.542385 1 Cl s
76 -3.698871 3 C s 129 -2.912032 6 C s
51 -2.893500 2 C s 50 1.784752 2 C pz
22 1.429443 1 Cl s 166 1.432257 7 Cl s
127 1.376319 6 C py 35 -1.236580 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.589516D+00
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.533646 2 C s 125 -4.529984 6 C s
6 -2.857143 1 Cl s 150 2.842047 7 Cl s
213 2.399241 11 H s 183 -2.373782 8 H s
78 1.442025 3 C py 79 -1.331364 3 C pz
193 -1.284155 9 H s 203 1.193160 10 H s
Vector 157 Occ=0.000000D+00 E= 2.603892D+00
MO Center= -2.0D-01, 2.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.534432 3 C s 203 3.084700 10 H s
193 3.056133 9 H s 80 -1.761964 3 C s
48 1.413851 2 C px 72 -1.176946 3 C s
199 1.115023 9 H px 52 -1.097141 2 C px
125 -1.083361 6 C s 127 -1.051042 6 C py
Vector 158 Occ=0.000000D+00 E= 2.658046D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.407249 3 C s 51 -5.682745 2 C s
129 -5.672572 6 C s 76 -4.956425 3 C s
97 3.111299 4 H s 107 3.115775 5 H s
47 3.041655 2 C s 125 3.048109 6 C s
183 -2.523549 8 H s 213 -2.523595 11 H s
Vector 159 Occ=0.000000D+00 E= 2.711202D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.645856 2 C s 129 -6.640886 6 C s
125 -2.737313 6 C s 193 2.724238 9 H s
47 2.697017 2 C s 203 -2.709033 10 H s
48 2.348297 2 C px 97 -2.281747 4 H s
107 2.292961 5 H s 22 -2.016161 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.770249D+00
MO Center= -4.2D-01, 6.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.581654 6 C s 51 2.250029 2 C s
47 -2.145413 2 C s 183 2.014719 8 H s
125 -1.885799 6 C s 213 1.887642 11 H s
97 1.440980 4 H s 107 1.370306 5 H s
80 1.328948 3 C s 203 1.318622 10 H s
Vector 161 Occ=0.000000D+00 E= 2.772560D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.936914 2 C s 129 -2.707435 6 C s
125 -2.348571 6 C s 47 2.139028 2 C s
6 -1.969904 1 Cl s 150 1.967252 7 Cl s
48 1.341868 2 C px 79 -1.297188 3 C pz
213 1.274121 11 H s 183 -1.089684 8 H s
Vector 162 Occ=0.000000D+00 E= 2.793328D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.205136 2 C s 129 -3.197127 6 C s
193 3.126067 9 H s 203 -3.130657 10 H s
48 2.949844 2 C px 97 2.648463 4 H s
107 -2.626276 5 H s 127 2.479716 6 C py
47 2.356085 2 C s 125 -2.357488 6 C s
Vector 163 Occ=0.000000D+00 E= 2.900769D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.258266 3 C s 193 -2.062370 9 H s
203 -2.067608 10 H s 47 1.986576 2 C s
125 1.983341 6 C s 51 -1.520713 2 C s
129 -1.526776 6 C s 213 -0.736675 11 H s
183 -0.725293 8 H s 98 -0.667745 4 H s
Vector 164 Occ=0.000000D+00 E= 3.061610D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.199251 8 H s 213 2.202872 11 H s
76 -1.801161 3 C s 128 1.208124 6 C pz
141 1.049214 6 C dxz 51 0.998484 2 C s
129 1.002954 6 C s 49 0.926682 2 C py
62 0.862686 2 C dxy 64 -0.811841 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.065923D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.069511 9 H s 203 2.073276 10 H s
97 2.054467 4 H s 107 -2.058573 5 H s
79 1.931333 3 C pz 48 -1.461912 2 C px
125 1.429141 6 C s 47 -1.406086 2 C s
128 -1.394083 6 C pz 78 -1.280478 3 C py
Vector 166 Occ=0.000000D+00 E= 3.133308D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.090280 3 C s 125 -3.604654 6 C s
47 -3.570710 2 C s 80 3.248134 3 C s
51 -2.016522 2 C s 129 -1.988224 6 C s
78 -1.555435 3 C py 107 1.508085 5 H s
97 1.489211 4 H s 126 1.358109 6 C px
Vector 167 Occ=0.000000D+00 E= 3.147405D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.569324 2 C pz 47 1.470842 2 C s
125 -1.409958 6 C s 77 1.298347 3 C px
126 1.199522 6 C px 82 -1.115843 3 C py
81 -1.028049 3 C px 128 0.964190 6 C pz
78 0.951632 3 C py 131 0.918493 6 C py
Vector 168 Occ=0.000000D+00 E= 3.173585D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.853865 6 C py 77 -1.459187 3 C px
18 -1.421764 1 Cl pz 50 -1.372066 2 C pz
79 -1.350180 3 C pz 49 -1.296889 2 C py
97 -1.298852 4 H s 107 1.288572 5 H s
6 -1.281255 1 Cl s 150 1.274227 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.195743D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.767553 3 C s 51 -2.131039 2 C s
129 -2.138791 6 C s 50 -1.732169 2 C pz
80 1.621844 3 C s 46 -1.550536 2 C pz
18 -1.425258 1 Cl pz 124 1.249183 6 C pz
121 -1.203703 6 C s 43 -1.186407 2 C s
Vector 170 Occ=0.000000D+00 E= 3.254737D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.103571 2 C s 125 -4.084136 6 C s
193 2.583473 9 H s 203 -2.594169 10 H s
43 -2.562255 2 C s 121 2.557114 6 C s
61 -2.142277 2 C dxx 183 2.019128 8 H s
213 -2.004943 11 H s 126 1.876648 6 C px
Vector 171 Occ=0.000000D+00 E= 3.275893D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.075895 3 C s 125 -2.364003 6 C s
47 -2.311781 2 C s 129 2.074524 6 C s
51 2.041397 2 C s 80 -1.952379 3 C s
78 -1.477880 3 C py 193 1.341722 9 H s
203 1.315896 10 H s 62 -1.210723 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.306858D+00
MO Center= -3.9D-01, 4.8D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.829859 3 C s 51 -3.112298 2 C s
129 -2.955542 6 C s 126 -1.316518 6 C px
72 -1.101363 3 C s 62 1.068220 2 C dxy
94 -1.000505 3 C dyz 48 0.968450 2 C px
76 -0.887778 3 C s 90 -0.878371 3 C dxx
Vector 173 Occ=0.000000D+00 E= 3.310234D+00
MO Center= -2.4D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.361604 6 C s 51 -2.110070 2 C s
47 1.858514 2 C s 125 -1.856076 6 C s
43 -1.021991 2 C s 121 0.998459 6 C s
65 0.979970 2 C dyz 137 0.918941 6 C dyz
140 0.884481 6 C dxy 144 0.869464 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.348825D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.979143 2 C s 129 -3.948469 6 C s
79 -2.186899 3 C pz 49 -1.598023 2 C py
62 -1.577288 2 C dxy 183 -1.444426 8 H s
213 1.438932 11 H s 78 1.293976 3 C py
193 -1.226403 9 H s 203 1.228631 10 H s
Vector 175 Occ=0.000000D+00 E= 3.391510D+00
MO Center= -6.2D-01, 8.4D-01, 5.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.124948 2 C s 129 -4.081255 6 C s
77 -3.500676 3 C px 125 2.901392 6 C s
47 -2.837341 2 C s 81 2.022347 3 C px
79 -1.864394 3 C pz 49 -1.660013 2 C py
193 1.618088 9 H s 203 -1.547454 10 H s
Vector 176 Occ=0.000000D+00 E= 3.394672D+00
MO Center= -4.6D-01, 6.7D-01, 4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.916029 6 C s 51 2.817335 2 C s
213 2.543722 11 H s 183 -2.439359 8 H s
107 1.849996 5 H s 48 1.813796 2 C px
97 -1.776648 4 H s 128 1.784080 6 C pz
78 1.752327 3 C py 124 1.700575 6 C pz
Vector 177 Occ=0.000000D+00 E= 3.397040D+00
MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.211215 8 H s 213 2.109258 11 H s
80 1.944329 3 C s 72 -1.664687 3 C s
49 1.627527 2 C py 92 -1.599112 3 C dxz
97 1.579329 4 H s 129 -1.580706 6 C s
107 1.526807 5 H s 51 -1.517865 2 C s
Vector 178 Occ=0.000000D+00 E= 3.412649D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.130261 3 C s 47 -1.822358 2 C s
80 1.821050 3 C s 125 -1.729119 6 C s
94 1.563489 3 C dyz 126 1.523497 6 C px
92 1.484909 3 C dxz 50 -1.147551 2 C pz
65 -1.114261 2 C dyz 78 -1.094716 3 C py
Vector 179 Occ=0.000000D+00 E= 3.488425D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.613541 3 C s 72 2.510712 3 C s
97 -2.471324 4 H s 107 -2.455385 5 H s
47 -2.173447 2 C s 125 -2.159640 6 C s
126 1.909922 6 C px 92 -1.803892 3 C dxz
93 1.775285 3 C dyy 193 -1.696321 9 H s
Vector 180 Occ=0.000000D+00 E= 3.503363D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.762090 3 C dxy 85 -1.398598 3 C dxy
80 1.287292 3 C s 63 1.237941 2 C dxz
140 1.042912 6 C dxy 92 0.927711 3 C dxz
97 0.919659 4 H s 107 0.898083 5 H s
94 -0.888886 3 C dyz 88 0.797311 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.556294D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.590382 4 H s 107 -3.590393 5 H s
51 3.521182 2 C s 129 -3.522183 6 C s
75 2.388593 3 C pz 47 -2.365825 2 C s
125 2.376360 6 C s 92 -2.092287 3 C dxz
93 -1.874366 3 C dyy 79 1.858335 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.578753D+00
MO Center= -2.5D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.638845 2 C s 129 -2.586938 6 C s
47 -2.029486 2 C s 125 1.823543 6 C s
63 -1.658187 2 C dxz 143 1.532444 6 C dyz
203 -1.497329 10 H s 141 1.361431 6 C dxz
140 1.236915 6 C dxy 183 1.102741 8 H s
Vector 183 Occ=0.000000D+00 E= 3.584270D+00
MO Center= -3.9D-01, 5.0D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.766691 9 H s 203 2.548536 10 H s
95 -2.421416 3 C dzz 76 2.176011 3 C s
61 -2.066093 2 C dxx 94 1.955628 3 C dyz
72 -1.888299 3 C s 213 -1.842406 11 H s
183 -1.667577 8 H s 141 -1.575616 6 C dxz
Vector 184 Occ=0.000000D+00 E= 3.677639D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.492736 3 C s 51 -4.758773 2 C s
129 -4.728559 6 C s 98 -1.142456 4 H s
108 -1.140096 5 H s 122 -1.089747 6 C px
130 1.000849 6 C px 91 -0.987141 3 C dxy
203 0.945344 10 H s 193 0.924946 9 H s
Vector 185 Occ=0.000000D+00 E= 3.715851D+00
MO Center= -1.1D-01, 1.5D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.140106 6 C s 51 2.122779 2 C s
48 1.248986 2 C px 52 1.214251 2 C px
125 -1.165729 6 C s 47 1.155272 2 C s
128 1.094459 6 C pz 6 -0.981821 1 Cl s
150 0.981209 7 Cl s 79 -0.968220 3 C pz
Vector 186 Occ=0.000000D+00 E= 3.770592D+00
MO Center= -2.4D-01, 3.0D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.085140 3 C s 129 -1.844799 6 C s
51 -1.824994 2 C s 76 1.714295 3 C s
125 -0.958004 6 C s 47 -0.941065 2 C s
57 -0.584133 2 C dxz 48 -0.575400 2 C px
166 0.561698 7 Cl s 22 0.558643 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.779532D+00
MO Center= -3.6D-01, 5.0D-01, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.878324 2 C s 125 -0.856671 6 C s
129 0.690561 6 C s 141 -0.691235 6 C dxz
51 -0.672700 2 C s 62 0.638086 2 C dxy
79 -0.531566 3 C pz 140 -0.504847 6 C dxy
213 -0.504377 11 H s 183 0.501218 8 H s
Vector 188 Occ=0.000000D+00 E= 3.826000D+00
MO Center= -6.0D-01, 8.5D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.713647 3 C s 51 -2.778850 2 C s
129 -2.792414 6 C s 76 -1.711075 3 C s
78 1.178712 3 C py 97 -1.184358 4 H s
107 -1.181479 5 H s 72 1.089935 3 C s
108 -0.988106 5 H s 98 -0.977177 4 H s
Vector 189 Occ=0.000000D+00 E= 3.844356D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.350859 3 C pz 193 -1.223608 9 H s
203 1.223123 10 H s 98 1.061441 4 H s
79 1.044518 3 C pz 108 -1.044437 5 H s
78 -1.017561 3 C py 61 0.974171 2 C dxx
43 0.900297 2 C s 121 -0.901797 6 C s
Vector 190 Occ=0.000000D+00 E= 3.879751D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.188245 3 C s 129 -1.941914 6 C s
51 -1.919287 2 C s 82 -0.671258 3 C py
97 -0.608062 4 H s 128 0.606205 6 C pz
107 -0.599325 5 H s 6 -0.592119 1 Cl s
150 -0.594247 7 Cl s 100 -0.585844 4 H px
Vector 191 Occ=0.000000D+00 E= 3.918448D+00
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.968756 2 C s 129 -2.946895 6 C s
79 -1.611483 3 C pz 49 -1.130298 2 C py
6 0.965318 1 Cl s 150 -0.961827 7 Cl s
47 -0.893123 2 C s 125 0.870455 6 C s
81 0.835659 3 C px 126 -0.828496 6 C px
Vector 192 Occ=0.000000D+00 E= 3.945039D+00
MO Center= -3.5D-01, 4.2D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.484942 2 C s 129 -2.440932 6 C s
50 -1.173995 2 C pz 127 0.969054 6 C py
81 0.855110 3 C px 82 0.817421 3 C py
77 -0.782285 3 C px 191 0.660226 8 H pz
130 0.652069 6 C px 98 -0.620594 4 H s
Vector 193 Occ=0.000000D+00 E= 3.948707D+00
MO Center= -2.7D-01, 4.2D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.368729 3 C s 50 -1.430025 2 C pz
80 1.258896 3 C s 72 -1.236696 3 C s
125 -1.064849 6 C s 47 -1.053525 2 C s
127 -1.007581 6 C py 6 -0.960106 1 Cl s
150 -0.958350 7 Cl s 126 0.917526 6 C px
Vector 194 Occ=0.000000D+00 E= 4.026541D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.577872 2 C s 129 -3.578768 6 C s
22 -1.237568 1 Cl s 166 1.239592 7 Cl s
77 -1.200817 3 C px 193 -1.204076 9 H s
203 1.204013 10 H s 122 -1.046556 6 C px
81 0.785206 3 C px 209 -0.744436 10 H px
Vector 195 Occ=0.000000D+00 E= 4.048295D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.387378 3 C s 47 -2.890329 2 C s
125 -2.865326 6 C s 80 2.521034 3 C s
78 -1.358994 3 C py 72 -1.230151 3 C s
48 -1.202847 2 C px 126 1.132633 6 C px
51 -1.091213 2 C s 129 -1.038017 6 C s
Vector 196 Occ=0.000000D+00 E= 4.086483D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.464058 2 C s 129 -4.459985 6 C s
22 -2.098658 1 Cl s 166 2.094554 7 Cl s
125 -1.683994 6 C s 47 1.674115 2 C s
6 1.168430 1 Cl s 150 -1.166141 7 Cl s
73 -1.090341 3 C px 184 -1.033310 8 H s
Vector 197 Occ=0.000000D+00 E= 4.133521D+00
MO Center= -4.6D-01, 6.3D-01, 4.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.817842 3 C s 76 2.653337 3 C s
72 -1.413852 3 C s 78 -1.370316 3 C py
95 -1.152959 3 C dzz 77 0.998579 3 C px
61 -0.909032 2 C dxx 79 -0.890361 3 C pz
126 -0.884121 6 C px 47 0.845717 2 C s
Vector 198 Occ=0.000000D+00 E= 4.314144D+00
MO Center= -1.8D-01, 2.4D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.746362 1 Cl s 150 5.760575 7 Cl s
51 4.109800 2 C s 129 4.114049 6 C s
22 -3.990742 1 Cl s 166 -3.995544 7 Cl s
5 2.756158 1 Cl s 149 2.763293 7 Cl s
37 -2.218418 1 Cl dzz 179 -2.166759 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.391687D+00
MO Center= 2.0D-01, -2.7D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.652514 1 Cl s 150 -8.607856 7 Cl s
5 4.695336 1 Cl s 149 -4.671488 7 Cl s
32 -3.237754 1 Cl dxx 35 -3.219807 1 Cl dyy
176 3.214435 7 Cl dxx 179 3.159712 7 Cl dyy
181 3.173296 7 Cl dzz 37 -3.138909 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.404380D+00
MO Center= -4.3D-03, 1.3D-02, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.773506 7 Cl s 6 6.728932 1 Cl s
149 3.564477 7 Cl s 5 3.538813 1 Cl s
32 -2.533294 1 Cl dxx 35 -2.528826 1 Cl dyy
176 -2.532158 7 Cl dxx 181 -2.490396 7 Cl dzz
179 -2.462719 7 Cl dyy 37 -2.373896 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.640105D+00
MO Center= -2.8D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.580943 6 C s 51 5.530883 2 C s
22 -1.968903 1 Cl s 166 1.973612 7 Cl s
73 1.420633 3 C px 122 1.158623 6 C px
214 1.006746 11 H s 77 0.998126 3 C px
184 -1.001343 8 H s 45 0.991628 2 C py
Vector 202 Occ=0.000000D+00 E= 4.731314D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.574038 3 C s 51 -3.636806 2 C s
129 -3.583471 6 C s 76 -1.813405 3 C s
72 1.431155 3 C s 47 1.367234 2 C s
125 1.372286 6 C s 90 1.161534 3 C dxx
93 0.975985 3 C dyy 45 -0.916592 2 C py
Vector 203 Occ=0.000000D+00 E= 4.857035D+00
MO Center= -3.3D-01, 2.2D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.205598 6 C s 51 2.087575 2 C s
52 1.477655 2 C px 131 1.009716 6 C py
184 -0.947883 8 H s 214 0.893068 11 H s
132 0.840135 6 C pz 183 0.843245 8 H s
213 -0.805904 11 H s 44 -0.720710 2 C px
Vector 204 Occ=0.000000D+00 E= 4.859345D+00
MO Center= -2.5D-01, 5.7D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.809853 3 C s 51 -1.443640 2 C s
76 -1.270567 3 C s 129 -1.226415 6 C s
72 1.141925 3 C s 44 -1.053286 2 C px
203 -0.937940 10 H s 193 -0.917071 9 H s
95 0.907238 3 C dzz 93 0.877375 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.922437D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360962 6 C s 51 2.348958 2 C s
82 1.243650 3 C py 75 1.213793 3 C pz
97 1.105269 4 H s 107 -1.105951 5 H s
83 -1.067756 3 C pz 98 -1.050791 4 H s
108 1.049272 5 H s 74 -0.892165 3 C py
Vector 206 Occ=0.000000D+00 E= 8.590100D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.419074 2 C s 125 -6.401172 6 C s
43 4.218546 2 C s 121 -4.188076 6 C s
55 -2.266884 2 C dxx 58 -2.273914 2 C dyy
60 -2.278196 2 C dzz 136 2.264200 6 C dyy
138 2.263959 6 C dzz 133 2.249715 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.598033D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.172210 6 C s 47 4.109910 2 C s
121 4.074709 6 C s 43 4.033698 2 C s
76 3.598977 3 C s 72 3.322317 3 C s
133 -2.022398 6 C dxx 136 -1.996363 6 C dyy
138 -1.991651 6 C dzz 55 -1.978130 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677056D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.728213 3 C s 72 5.020061 3 C s
47 -4.192356 2 C s 125 -4.156179 6 C s
87 -2.774340 3 C dyy 89 -2.779792 3 C dzz
84 -2.743711 3 C dxx 95 -2.641557 3 C dzz
93 -2.581777 3 C dyy 90 -2.504077 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.415836D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.819055 7 Cl s 6 3.768861 1 Cl s
149 3.427370 7 Cl s 5 3.381189 1 Cl s
147 -2.237624 7 Cl s 3 -2.207955 1 Cl s
170 -1.869351 7 Cl dxx 173 -1.869306 7 Cl dyy
175 -1.869766 7 Cl dzz 26 -1.842627 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.416863D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.808512 1 Cl s 150 -3.757533 7 Cl s
5 3.477892 1 Cl s 149 -3.432447 7 Cl s
3 -2.237721 1 Cl s 147 2.208051 7 Cl s
26 -1.875440 1 Cl dxx 29 -1.877541 1 Cl dyy
31 -1.881294 1 Cl dzz 170 1.852158 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.582024D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.102614 1 Cl py 8 2.085955 1 Cl py
156 2.076141 7 Cl pz 153 2.059814 7 Cl pz
14 -1.499209 1 Cl py 159 -1.481675 7 Cl pz
10 -1.206668 1 Cl px 7 -1.197196 1 Cl px
154 -0.986464 7 Cl px 151 -0.978545 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.584931D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.346280 1 Cl py 8 2.328177 1 Cl py
156 -1.865193 7 Cl pz 153 -1.850902 7 Cl pz
14 -1.674919 1 Cl py 154 1.426290 7 Cl px
151 1.415198 7 Cl px 159 1.332182 7 Cl pz
157 -1.017533 7 Cl px 17 0.918123 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.597538D+01
MO Center= 2.4D-01, -3.1D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.326864 1 Cl px 7 2.311640 1 Cl px
154 1.706855 7 Cl px 151 1.695510 7 Cl px
13 -1.678159 1 Cl px 155 1.604694 7 Cl py
152 1.594311 7 Cl py 157 -1.229555 7 Cl px
158 -1.158556 7 Cl py 129 1.109670 6 C s
Vector 214 Occ=0.000000D+00 E= 2.600796D+01
MO Center= 2.2D-01, -3.1D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.240263 3 C s 10 2.099028 1 Cl px
7 2.085821 1 Cl px 154 -2.047426 7 Cl px
151 -2.034376 7 Cl px 13 -1.516312 1 Cl px
157 1.477236 7 Cl px 155 -1.269066 7 Cl py
152 -1.261172 7 Cl py 11 1.225872 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695654D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.486966 1 Cl pz 12 2.480231 1 Cl pz
152 1.960213 7 Cl py 155 1.954808 7 Cl py
15 -1.944712 1 Cl pz 158 -1.534203 7 Cl py
18 1.462988 1 Cl pz 153 -1.281624 7 Cl pz
156 -1.278052 7 Cl pz 76 -1.246040 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725322D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539662 1 Cl pz 12 2.527098 1 Cl pz
47 -2.191700 2 C s 125 2.190813 6 C s
15 -2.011697 1 Cl pz 152 -1.816555 7 Cl py
155 -1.807272 7 Cl py 18 1.548037 1 Cl pz
158 1.442756 7 Cl py 153 1.428864 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476779D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.931717 3 C s 125 3.958608 6 C s
47 3.933825 2 C s 72 3.787485 3 C s
43 3.310877 2 C s 121 3.321351 6 C s
68 -2.885149 3 C s 39 -2.438315 2 C s
117 -2.448574 6 C s 80 -2.142974 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495186D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566164 2 C s 125 -7.563221 6 C s
43 3.528031 2 C s 121 -3.519690 6 C s
39 -3.192978 2 C s 117 3.188564 6 C s
61 -2.456662 2 C dxx 142 2.403647 6 C dyy
66 -2.274094 2 C dzz 144 2.245398 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549476D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.712937 3 C s 47 -5.917159 2 C s
125 -5.901240 6 C s 72 3.570836 3 C s
68 -3.506799 3 C s 95 -2.715056 3 C dzz
80 2.645479 3 C s 93 -2.639349 3 C dyy
90 -2.566652 3 C dxx 87 -2.149618 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211389D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411300 7 Cl s 2 1.387324 1 Cl s
147 -1.259257 7 Cl s 3 -1.237861 1 Cl s
145 -1.109127 7 Cl s 1 -1.090285 1 Cl s
150 0.860965 7 Cl s 6 0.846497 1 Cl s
149 0.768251 7 Cl s 5 0.754993 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211472D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411366 1 Cl s 146 -1.387390 7 Cl s
3 -1.259582 1 Cl s 147 1.238189 7 Cl s
1 -1.109141 1 Cl s 145 1.090299 7 Cl s
6 0.856709 1 Cl s 150 -0.841997 7 Cl s
5 0.779390 1 Cl s 149 -0.766343 7 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.019708D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 2 Occ=1.000000D+00 E=-1.019707D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 3 Occ=1.000000D+00 E=-1.050108D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565150 6 C s 117 0.455339 6 C s
125 0.058200 6 C s
Vector 4 Occ=1.000000D+00 E=-1.050090D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565149 2 C s 39 0.455337 2 C s
47 0.058143 2 C s
Vector 5 Occ=1.000000D+00 E=-1.044529D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565123 3 C s 68 0.455100 3 C s
76 0.064883 3 C s
Vector 6 Occ=1.000000D+00 E=-9.778014D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609977 7 Cl s 147 0.503233 7 Cl s
146 -0.328077 7 Cl s 145 -0.121795 7 Cl s
Vector 7 Occ=1.000000D+00 E=-9.777914D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609977 1 Cl s 3 0.503233 1 Cl s
2 -0.328077 1 Cl s 1 -0.121795 1 Cl s
Vector 8 Occ=1.000000D+00 E=-7.513464D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.992564 7 Cl py 153 -0.625681 7 Cl pz
151 -0.372833 7 Cl px 155 0.266511 7 Cl py
156 -0.168000 7 Cl pz 154 -0.100109 7 Cl px
158 0.043463 7 Cl py 159 -0.027383 7 Cl pz
Vector 9 Occ=1.000000D+00 E=-7.513364D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195068 1 Cl pz 12 0.320886 1 Cl pz
7 -0.275235 1 Cl px 8 -0.108263 1 Cl py
10 -0.073903 1 Cl px 15 0.052319 1 Cl pz
11 -0.029069 1 Cl py
Vector 10 Occ=1.000000D+00 E=-7.505490D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.043416 7 Cl pz 152 0.653797 7 Cl py
156 0.280141 7 Cl pz 155 0.175534 7 Cl py
159 0.045426 7 Cl pz 158 0.028463 7 Cl py
Vector 11 Occ=1.000000D+00 E=-7.505392D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.996649 1 Cl px 8 -0.703906 1 Cl py
10 0.267584 1 Cl px 11 -0.188990 1 Cl py
9 0.165776 1 Cl pz 12 0.044507 1 Cl pz
13 0.043381 1 Cl px 14 -0.030660 1 Cl py
Vector 12 Occ=1.000000D+00 E=-7.503905D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.173857 7 Cl px 152 0.321418 7 Cl py
154 0.315102 7 Cl px 153 -0.189600 7 Cl pz
155 0.086278 7 Cl py 156 -0.050896 7 Cl pz
157 0.050248 7 Cl px
Vector 13 Occ=1.000000D+00 E=-7.503805D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.004819 1 Cl py 7 0.668931 1 Cl px
11 0.269727 1 Cl py 9 0.245085 1 Cl pz
10 0.179562 1 Cl px 12 0.065789 1 Cl pz
14 0.043028 1 Cl py 13 0.028614 1 Cl px
Vector 14 Occ=1.000000D+00 E=-1.126889D+00
MO Center= -4.9D-02, 6.9D-02, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.366056 1 Cl s 149 0.366260 7 Cl s
43 0.204897 2 C s 121 0.204998 6 C s
4 -0.200420 1 Cl s 148 -0.200515 7 Cl s
72 0.162352 3 C s 6 0.113385 1 Cl s
150 0.113387 7 Cl s 3 -0.109096 1 Cl s
Vector 15 Occ=1.000000D+00 E=-1.099974D+00
MO Center= 8.9D-02, -1.2D-01, -7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.449142 1 Cl s 149 -0.449313 7 Cl s
4 -0.245959 1 Cl s 148 0.246049 7 Cl s
43 0.171068 2 C s 121 -0.170883 6 C s
6 0.148285 1 Cl s 150 -0.148347 7 Cl s
3 -0.133931 1 Cl s 147 0.133979 7 Cl s
Vector 16 Occ=1.000000D+00 E=-9.950372D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.341589 1 Cl s 149 0.341191 7 Cl s
72 -0.326615 3 C s 4 -0.185094 1 Cl s
148 -0.184874 7 Cl s 43 -0.150035 2 C s
121 -0.150223 6 C s 6 0.127382 1 Cl s
150 0.127229 7 Cl s 68 0.118613 3 C s
Vector 17 Occ=1.000000D+00 E=-9.006615D-01
MO Center= -1.5D-01, 2.1D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.313419 2 C s 121 -0.313390 6 C s
5 -0.258914 1 Cl s 149 0.259004 7 Cl s
4 0.140482 1 Cl s 148 -0.140515 7 Cl s
6 -0.116627 1 Cl s 150 0.116602 7 Cl s
39 -0.102502 2 C s 117 0.102482 6 C s
Vector 18 Occ=1.000000D+00 E=-8.189446D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.260045 3 C s 43 -0.214960 2 C s
121 -0.214987 6 C s 5 0.174539 1 Cl s
149 0.174522 7 Cl s 76 0.137491 3 C s
6 0.097857 1 Cl s 150 0.097911 7 Cl s
122 -0.096187 6 C px 4 -0.094964 1 Cl s
Vector 19 Occ=1.000000D+00 E=-7.167860D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.184722 2 C px 80 -0.179948 3 C s
193 -0.144521 9 H s 203 -0.144695 10 H s
40 0.126921 2 C px 123 -0.116644 6 C py
48 0.108290 2 C px 16 0.107188 1 Cl px
74 -0.107598 3 C py 124 -0.107583 6 C pz
Vector 20 Occ=1.000000D+00 E=-7.068166D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.167973 3 C pz 18 0.153661 1 Cl pz
51 -0.135521 2 C s 129 0.134810 6 C s
124 -0.131462 6 C pz 45 0.127526 2 C py
160 0.126567 7 Cl px 71 -0.115480 3 C pz
97 0.115810 4 H s 107 -0.115704 5 H s
Vector 21 Occ=1.000000D+00 E=-6.663567D-01
MO Center= -1.6D-01, 2.3D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.185797 1 Cl pz 162 0.167926 7 Cl pz
73 0.152449 3 C px 123 0.145720 6 C py
161 -0.139911 7 Cl py 45 -0.132694 2 C py
46 -0.129399 2 C pz 122 -0.127859 6 C px
9 -0.118048 1 Cl pz 6 -0.114915 1 Cl s
Vector 22 Occ=1.000000D+00 E=-6.479598D-01
MO Center= 6.0D-02, -8.2D-02, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.263566 1 Cl pz 161 0.245459 7 Cl py
9 -0.166383 1 Cl pz 152 -0.154322 7 Cl py
124 0.150144 6 C pz 46 -0.145185 2 C pz
160 -0.126116 7 Cl px 15 0.122238 1 Cl pz
6 -0.121429 1 Cl s 150 -0.121008 7 Cl s
Vector 23 Occ=1.000000D+00 E=-6.250102D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.197616 2 C px 16 0.161236 1 Cl px
48 0.156360 2 C px 122 0.156381 6 C px
73 -0.134231 3 C px 193 -0.131965 9 H s
203 0.131813 10 H s 40 0.131127 2 C px
160 0.128026 7 Cl px 124 0.103646 6 C pz
Vector 24 Occ=1.000000D+00 E=-6.039493D-01
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.203157 7 Cl pz 17 0.184241 1 Cl py
74 -0.146308 3 C py 18 -0.130780 1 Cl pz
153 -0.125524 7 Cl pz 97 -0.122316 4 H s
107 -0.122428 5 H s 78 -0.115732 3 C py
45 0.115033 2 C py 8 -0.112631 1 Cl py
Vector 25 Occ=1.000000D+00 E=-5.795562D-01
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.192683 1 Cl pz 75 0.186206 3 C pz
161 -0.184040 7 Cl py 97 -0.171980 4 H s
107 0.171849 5 H s 51 -0.156009 2 C s
129 0.155945 6 C s 79 0.140404 3 C pz
74 -0.139573 3 C py 71 0.128548 3 C pz
Vector 26 Occ=1.000000D+00 E=-5.384358D-01
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.433408 3 C s 160 0.380057 7 Cl px
17 -0.287053 1 Cl py 16 -0.247054 1 Cl px
163 0.229286 7 Cl px 151 -0.226915 7 Cl px
8 0.171473 1 Cl py 20 -0.170579 1 Cl py
157 0.170014 7 Cl px 19 -0.153516 1 Cl px
Vector 27 Occ=1.000000D+00 E=-5.260049D-01
MO Center= 7.2D-02, -1.0D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.357027 7 Cl px 17 0.286885 1 Cl py
16 0.242673 1 Cl px 163 0.219538 7 Cl px
151 -0.213179 7 Cl px 20 0.175177 1 Cl py
8 -0.170663 1 Cl py 157 0.160514 7 Cl px
19 0.151534 1 Cl px 7 -0.144917 1 Cl px
Vector 28 Occ=1.000000D+00 E=-5.031278D-01
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.334989 7 Cl pz 16 0.276018 1 Cl px
17 -0.274816 1 Cl py 165 0.211539 7 Cl pz
153 -0.201316 7 Cl pz 161 0.189989 7 Cl py
19 0.177345 1 Cl px 20 -0.167287 1 Cl py
7 -0.165270 1 Cl px 8 0.163694 1 Cl py
Vector 29 Occ=0.000000D+00 E=-4.517397D-01
MO Center= 1.1D-01, -1.5D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.318540 7 Cl pz 80 -0.301889 3 C s
16 0.295427 1 Cl px 17 -0.226435 1 Cl py
165 -0.204895 7 Cl pz 161 -0.197311 7 Cl py
19 0.192150 1 Cl px 153 0.188628 7 Cl pz
7 -0.175829 1 Cl px 20 -0.144988 1 Cl py
Vector 30 Occ=0.000000D+00 E=-1.722542D-01
MO Center= -1.6D-03, 1.3D-02, 1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.855674 6 C s 51 1.846007 2 C s
80 -1.361553 3 C s 166 -1.189045 7 Cl s
22 -1.180962 1 Cl s 47 0.803238 2 C s
125 0.804820 6 C s 54 -0.493784 2 C pz
131 -0.470654 6 C py 21 -0.408863 1 Cl pz
Vector 31 Occ=0.000000D+00 E=-1.646886D-01
MO Center= -1.1D-02, 6.5D-03, -2.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.215687 2 C s 129 -1.204151 6 C s
22 -1.066256 1 Cl s 166 1.059826 7 Cl s
54 -0.515166 2 C pz 25 -0.406323 1 Cl pz
47 0.391890 2 C s 125 -0.386765 6 C s
131 0.380127 6 C py 21 -0.374233 1 Cl pz
Vector 32 Occ=0.000000D+00 E=-1.436093D-01
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.096266 3 C s 76 0.853961 3 C s
185 -0.759556 8 H s 215 -0.761386 11 H s
53 -0.514905 2 C py 195 -0.509635 9 H s
205 -0.511570 10 H s 22 0.490832 1 Cl s
166 0.490883 7 Cl s 131 0.431695 6 C py
Vector 33 Occ=0.000000D+00 E=-1.178298D-01
MO Center= -3.6D-01, 4.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.048133 5 H s 99 1.012582 4 H s
129 -0.843541 6 C s 51 0.782703 2 C s
215 0.785212 11 H s 195 -0.773414 9 H s
205 0.746217 10 H s 185 -0.733034 8 H s
83 0.694644 3 C pz 108 -0.421030 5 H s
Vector 34 Occ=0.000000D+00 E=-1.175478D-01
MO Center= -4.0D-01, 5.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.730327 3 C s 51 -1.446451 2 C s
129 -1.410048 6 C s 185 1.205171 8 H s
215 1.172142 11 H s 99 -0.754206 4 H s
109 -0.706000 5 H s 76 0.678611 3 C s
205 -0.622579 10 H s 195 -0.588914 9 H s
Vector 35 Occ=0.000000D+00 E=-1.046095D-01
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.505410 6 C py 195 1.467724 9 H s
205 -1.466263 10 H s 99 1.339801 4 H s
109 -1.343150 5 H s 82 -1.183345 3 C py
54 -1.119532 2 C pz 81 -1.072768 3 C px
52 1.013836 2 C px 22 -0.867864 1 Cl s
Vector 36 Occ=0.000000D+00 E=-8.599965D-02
MO Center= -5.4D-01, 7.5D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.065238 3 C s 51 -2.259781 2 C s
129 -2.267441 6 C s 195 1.955137 9 H s
205 1.959238 10 H s 99 -1.414338 4 H s
109 -1.412616 5 H s 215 -0.837070 11 H s
53 -0.830398 2 C py 185 -0.829683 8 H s
Vector 37 Occ=0.000000D+00 E=-8.225034D-02
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.077059 3 C s 51 -10.292907 2 C s
129 -10.298145 6 C s 82 -2.983685 3 C py
130 2.876762 6 C px 52 -2.240480 2 C px
81 2.177027 3 C px 53 -2.123502 2 C py
76 2.068623 3 C s 83 -1.914598 3 C pz
Vector 38 Occ=0.000000D+00 E=-7.501882D-02
MO Center= -8.7D-02, 1.1D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 2.422592 8 H s 215 -2.424358 11 H s
195 -1.320329 9 H s 205 1.318622 10 H s
99 1.259106 4 H s 109 -1.260526 5 H s
132 -1.061829 6 C pz 54 -1.018300 2 C pz
22 -0.697103 1 Cl s 166 0.685187 7 Cl s
Vector 39 Occ=0.000000D+00 E=-6.077820D-02
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.106482 2 C s 129 -5.064550 6 C s
130 2.758248 6 C px 53 2.269273 2 C py
52 1.936102 2 C px 83 1.878101 3 C pz
99 1.624787 4 H s 109 -1.623426 5 H s
22 -1.393037 1 Cl s 166 1.385688 7 Cl s
Vector 40 Occ=0.000000D+00 E=-5.038497D-02
MO Center= -3.6D-01, 4.9D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.347210 3 C s 22 -2.596445 1 Cl s
166 -2.606355 7 Cl s 129 1.688093 6 C s
51 1.667895 2 C s 54 -1.617183 2 C pz
82 -1.522454 3 C py 131 -1.375927 6 C py
25 -1.198294 1 Cl pz 81 1.118120 3 C px
Vector 41 Occ=0.000000D+00 E=-4.054271D-02
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.672280 2 C s 129 -4.672692 6 C s
22 -2.655784 1 Cl s 166 2.620455 7 Cl s
99 -2.415506 4 H s 109 2.417665 5 H s
131 2.044054 6 C py 185 -2.004237 8 H s
215 2.005025 11 H s 81 -1.981251 3 C px
Vector 42 Occ=0.000000D+00 E=-3.282580D-02
MO Center= 5.5D-01, -7.4D-01, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.905667 3 C s 51 -2.112799 2 C s
129 -1.967572 6 C s 166 -1.634245 7 Cl s
22 -1.601390 1 Cl s 25 -1.353044 1 Cl pz
167 1.323073 7 Cl px 195 0.980738 9 H s
205 0.976037 10 H s 131 -0.776975 6 C py
Vector 43 Occ=0.000000D+00 E=-2.761831D-02
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.652690 3 C s 51 -8.741160 2 C s
129 -8.671754 6 C s 130 3.606540 6 C px
82 -2.535928 3 C py 54 -2.316464 2 C pz
52 -2.170003 2 C px 53 -2.034872 2 C py
81 1.835121 3 C px 76 1.740595 3 C s
Vector 44 Occ=0.000000D+00 E=-2.635483D-02
MO Center= 3.6D-01, -4.9D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.410905 6 C s 51 10.327162 2 C s
81 4.631654 3 C px 130 3.387538 6 C px
53 3.304133 2 C py 83 2.261843 3 C pz
82 1.900755 3 C py 54 1.661497 2 C pz
25 -1.343282 1 Cl pz 167 -1.205366 7 Cl px
Vector 45 Occ=0.000000D+00 E=-1.442142D-02
MO Center= -7.7D-01, 1.1D+00, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.943742 3 C s 51 -2.980095 2 C s
129 -2.971241 6 C s 76 -1.690140 3 C s
166 1.556884 7 Cl s 22 1.542567 1 Cl s
82 -1.532156 3 C py 99 -1.241476 4 H s
131 1.246921 6 C py 109 -1.229427 5 H s
Vector 46 Occ=0.000000D+00 E=-9.905698D-03
MO Center= -2.5D-01, 3.4D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.441643 2 C s 129 -3.163462 6 C s
53 2.220863 2 C py 132 -1.917339 6 C pz
22 -1.795241 1 Cl s 166 1.788014 7 Cl s
131 1.613806 6 C py 54 -1.530871 2 C pz
83 1.461682 3 C pz 130 1.286730 6 C px
Vector 47 Occ=0.000000D+00 E=-8.968804D-03
MO Center= 6.5D-02, -8.2D-02, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.084702 2 C s 129 -2.734463 6 C s
81 1.905720 3 C px 53 1.875660 2 C py
132 -1.786544 6 C pz 169 1.402086 7 Cl pz
24 -1.298901 1 Cl py 82 1.297103 3 C py
22 -1.020511 1 Cl s 166 1.007230 7 Cl s
Vector 48 Occ=0.000000D+00 E=-6.862417D-03
MO Center= 7.5D-02, -9.5D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.221264 3 C s 129 -9.463206 6 C s
51 -9.333434 2 C s 82 -1.925893 3 C py
205 1.793758 10 H s 195 1.762173 9 H s
81 1.465508 3 C px 99 -1.247125 4 H s
109 -1.219145 5 H s 83 -1.210812 3 C pz
Vector 49 Occ=0.000000D+00 E= 7.764510D-03
MO Center= -3.6D-01, 5.1D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.027135 2 C s 129 -13.085801 6 C s
83 3.893288 3 C pz 81 3.397345 3 C px
22 -3.074588 1 Cl s 166 3.072784 7 Cl s
205 2.884225 10 H s 195 -2.866344 9 H s
99 2.763517 4 H s 109 -2.766574 5 H s
Vector 50 Occ=0.000000D+00 E= 9.923437D-03
MO Center= -3.5D-01, 4.6D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.225004 2 C s 129 11.156513 6 C s
80 -8.273896 3 C s 82 3.497962 3 C py
81 -2.546020 3 C px 132 -2.505498 6 C pz
185 -2.329266 8 H s 215 -2.335076 11 H s
83 2.277036 3 C pz 195 -2.012083 9 H s
Vector 51 Occ=0.000000D+00 E= 1.348842D-02
MO Center= -6.5D-01, 8.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.529970 2 C s 129 -20.532379 6 C s
52 8.640572 2 C px 22 -7.892370 1 Cl s
166 7.886603 7 Cl s 195 7.336234 9 H s
205 -7.318418 10 H s 131 7.198646 6 C py
185 -4.810950 8 H s 215 4.804093 11 H s
Vector 52 Occ=0.000000D+00 E= 1.466721D-02
MO Center= -6.0D-01, 8.2D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.673773 3 C s 129 -4.621432 6 C s
51 -4.538888 2 C s 185 3.989156 8 H s
215 3.998279 11 H s 99 -3.538457 4 H s
109 -3.537081 5 H s 52 -2.670459 2 C px
132 2.593237 6 C pz 205 -2.269510 10 H s
Vector 53 Occ=0.000000D+00 E= 2.735725D-02
MO Center= -1.1D+00, 1.3D+00, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 12.804712 6 C s 51 -11.401012 2 C s
81 -6.709073 3 C px 99 5.606253 4 H s
109 -5.623353 5 H s 82 -5.057422 3 C py
205 -4.083708 10 H s 195 3.812550 9 H s
185 -3.776010 8 H s 53 -3.633074 2 C py
Vector 54 Occ=0.000000D+00 E= 2.773666D-02
MO Center= 3.8D-01, -4.0D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.099197 2 C s 215 -4.622304 11 H s
185 -3.785282 8 H s 129 3.713258 6 C s
80 3.466981 3 C s 76 2.919658 3 C s
130 2.757164 6 C px 52 -2.301334 2 C px
23 1.978599 1 Cl px 168 -1.963499 7 Cl py
Vector 55 Occ=0.000000D+00 E= 3.913122D-02
MO Center= 8.2D-03, -1.1D-02, -7.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 8.913178 3 C pz 185 6.918114 8 H s
215 -6.921632 11 H s 99 5.552551 4 H s
109 -5.535216 5 H s 53 5.465182 2 C py
132 -4.357269 6 C pz 81 4.153531 3 C px
130 3.423332 6 C px 51 3.267075 2 C s
Vector 56 Occ=0.000000D+00 E= 4.014271D-02
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.833041 3 C pz 52 -5.066917 2 C px
132 -4.657695 6 C pz 99 4.353507 4 H s
109 -4.334373 5 H s 185 3.633702 8 H s
215 -3.626992 11 H s 82 -3.542324 3 C py
129 3.380034 6 C s 51 -3.301326 2 C s
Vector 57 Occ=0.000000D+00 E= 4.625561D-02
MO Center= -6.6D-01, 9.1D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 28.108087 3 C s 51 -14.700215 2 C s
129 -14.606262 6 C s 205 6.176113 10 H s
195 6.137788 9 H s 109 -4.598999 5 H s
99 -4.553503 4 H s 53 -4.380628 2 C py
132 -3.382299 6 C pz 166 3.380154 7 Cl s
Vector 58 Occ=0.000000D+00 E= 5.155689D-02
MO Center= 3.1D-02, -4.6D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.398948 1 Cl s 166 -10.366312 7 Cl s
54 8.248018 2 C pz 81 6.038312 3 C px
82 5.809894 3 C py 131 -5.182359 6 C py
130 4.872445 6 C px 132 4.301059 6 C pz
129 -3.571061 6 C s 51 3.450564 2 C s
Vector 59 Occ=0.000000D+00 E= 7.907841D-02
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 52.861860 3 C s 129 -22.688830 6 C s
51 -22.410364 2 C s 130 9.762838 6 C px
82 -8.783794 3 C py 54 -7.647364 2 C pz
81 6.490648 3 C px 22 -5.844244 1 Cl s
53 -5.797014 2 C py 166 -5.812692 7 Cl s
Vector 60 Occ=0.000000D+00 E= 8.377410D-02
MO Center= -8.3D-02, 1.2D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 17.731573 6 C s 51 17.251824 2 C s
166 -15.090356 7 Cl s 22 -15.010524 1 Cl s
80 -13.987410 3 C s 131 -5.900358 6 C py
25 -4.632110 1 Cl pz 52 4.638321 2 C px
54 -3.675505 2 C pz 169 2.980569 7 Cl pz
Vector 61 Occ=0.000000D+00 E= 9.208323D-02
MO Center= -4.0D-01, 5.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.702608 2 C s 129 -30.441425 6 C s
81 12.821091 3 C px 130 9.791458 6 C px
53 8.167776 2 C py 82 7.048496 3 C py
22 -6.193056 1 Cl s 166 6.119373 7 Cl s
52 5.254438 2 C px 83 3.692125 3 C pz
Vector 62 Occ=0.000000D+00 E= 1.039361D-01
MO Center= 3.5D-02, -4.0D-02, -2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.346026 6 C s 51 14.637921 2 C s
52 10.244050 2 C px 131 7.707211 6 C py
195 5.797465 9 H s 205 -5.750206 10 H s
130 5.120951 6 C px 215 4.985141 11 H s
185 -4.866130 8 H s 83 4.775004 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.099746D-01
MO Center= -4.6D-02, 6.9D-02, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.976909 2 C s 129 32.786108 6 C s
80 -29.099675 3 C s 22 -11.225647 1 Cl s
166 -11.264634 7 Cl s 76 -7.343784 3 C s
185 -4.252154 8 H s 215 -4.181964 11 H s
184 -3.779682 8 H s 214 -3.739897 11 H s
Vector 64 Occ=0.000000D+00 E= 1.489837D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 56.587773 2 C s 129 -56.303288 6 C s
22 -20.284464 1 Cl s 166 20.348516 7 Cl s
81 9.977498 3 C px 52 8.365776 2 C px
131 8.346282 6 C py 130 6.484148 6 C px
53 5.797560 2 C py 25 -5.002122 1 Cl pz
Vector 65 Occ=0.000000D+00 E= 1.664488D-01
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 48.062908 3 C s 22 -10.784008 1 Cl s
166 -10.593284 7 Cl s 129 -10.341178 6 C s
51 -9.798437 2 C s 82 -5.942977 3 C py
54 -5.452757 2 C pz 98 -5.150856 4 H s
108 -5.121270 5 H s 81 4.434108 3 C px
Vector 66 Occ=0.000000D+00 E= 1.964145D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.630982 3 C s 51 4.967597 2 C s
129 4.814392 6 C s 80 -3.551294 3 C s
72 -3.098676 3 C s 82 2.485833 3 C py
98 -1.910681 4 H s 108 -1.903624 5 H s
81 -1.790397 3 C px 47 -1.738747 2 C s
Vector 67 Occ=0.000000D+00 E= 2.078178D-01
MO Center= 1.9D-02, -2.2D-02, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.046589 3 C s 166 -2.953168 7 Cl s
22 -2.871846 1 Cl s 54 -1.786779 2 C pz
82 -1.727532 3 C py 125 -1.414034 6 C s
47 -1.376577 2 C s 81 1.232159 3 C px
130 1.175192 6 C px 83 -1.129068 3 C pz
Vector 68 Occ=0.000000D+00 E= 2.270520D-01
MO Center= -2.5D-02, 4.3D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.652317 2 C s 125 -5.606886 6 C s
150 2.584456 7 Cl s 6 -2.555417 1 Cl s
52 -2.214465 2 C px 43 -1.869938 2 C s
121 1.856203 6 C s 81 1.714583 3 C px
131 -1.563686 6 C py 21 -1.464251 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 2.362568D-01
MO Center= -8.0D-02, 1.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.248989 2 C s 129 18.366704 6 C s
22 -10.282212 1 Cl s 166 -10.265184 7 Cl s
214 -4.045690 11 H s 184 -4.003271 8 H s
25 -3.525053 1 Cl pz 131 -3.118417 6 C py
98 -2.911067 4 H s 185 -2.790336 8 H s
Vector 70 Occ=0.000000D+00 E= 2.377737D-01
MO Center= -1.6D-01, 1.9D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 8.885150 6 C s 51 -7.395720 2 C s
82 -5.120874 3 C py 83 4.397786 3 C pz
109 -3.783314 5 H s 99 3.540194 4 H s
81 -3.441986 3 C px 108 -2.954466 5 H s
54 -2.860136 2 C pz 130 -2.679023 6 C px
Vector 71 Occ=0.000000D+00 E= 2.379815D-01
MO Center= -4.8D-02, 8.9D-02, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.687651 3 C s 129 -7.066976 6 C s
51 -6.361801 2 C s 76 4.752974 3 C s
47 -4.623186 2 C s 125 -4.563462 6 C s
52 4.432151 2 C px 131 -3.902665 6 C py
205 3.621596 10 H s 195 3.407621 9 H s
Vector 72 Occ=0.000000D+00 E= 2.399965D-01
MO Center= 4.0D-02, -8.6D-02, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.553428 2 C px 131 5.287756 6 C py
195 4.373312 9 H s 205 -4.273583 10 H s
51 3.414557 2 C s 83 3.350172 3 C pz
129 -3.290573 6 C s 130 2.903414 6 C px
82 -2.504356 3 C py 109 -2.272352 5 H s
Vector 73 Occ=0.000000D+00 E= 2.620168D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.319548 6 C s 51 7.247891 2 C s
132 5.544581 6 C pz 52 5.313939 2 C px
83 -5.158211 3 C pz 185 -5.017371 8 H s
215 5.036039 11 H s 125 -3.489101 6 C s
47 3.446118 2 C s 53 -3.409298 2 C py
Vector 74 Occ=0.000000D+00 E= 2.710387D-01
MO Center= 3.0D-02, -3.6D-02, -1.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.875822 3 C s 51 -12.987215 2 C s
129 -13.018777 6 C s 76 -8.000615 3 C s
47 6.438606 2 C s 125 6.436651 6 C s
130 3.359925 6 C px 82 -2.379125 3 C py
53 -2.242327 2 C py 52 -2.197135 2 C px
Vector 75 Occ=0.000000D+00 E= 2.819409D-01
MO Center= 4.4D-02, -5.8D-02, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -11.349102 6 C s 51 11.290757 2 C s
83 -5.644839 3 C pz 99 -4.797229 4 H s
109 4.789144 5 H s 52 4.674063 2 C px
82 4.457379 3 C py 22 -4.036863 1 Cl s
166 4.026705 7 Cl s 185 -3.751362 8 H s
Vector 76 Occ=0.000000D+00 E= 2.882927D-01
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.760070 3 C s 129 -4.660337 6 C s
51 -4.497438 2 C s 76 -3.256916 3 C s
82 -2.398446 3 C py 81 1.778024 3 C px
6 -1.731272 1 Cl s 150 -1.718014 7 Cl s
83 -1.585585 3 C pz 22 -1.535038 1 Cl s
Vector 77 Occ=0.000000D+00 E= 3.024653D-01
MO Center= 4.3D-03, -2.7D-03, 5.3D-06, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.833210 2 C s 129 -19.851957 6 C s
81 5.003623 3 C px 166 4.459686 7 Cl s
22 -4.423388 1 Cl s 52 4.072576 2 C px
130 3.809067 6 C px 82 3.055212 3 C py
214 2.296477 11 H s 184 -2.284763 8 H s
Vector 78 Occ=0.000000D+00 E= 3.140595D-01
MO Center= 3.1D-02, -3.6D-02, -8.6D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.951578 3 C s 51 -8.814276 2 C s
129 -8.831963 6 C s 47 -4.798255 2 C s
125 -4.816013 6 C s 76 -3.055443 3 C s
130 2.286227 6 C px 53 -1.820665 2 C py
82 -1.792962 3 C py 164 1.685350 7 Cl py
Vector 79 Occ=0.000000D+00 E= 3.189470D-01
MO Center= -1.3D-01, 1.7D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.398010 2 C s 129 -4.266768 6 C s
52 3.000156 2 C px 205 -2.254230 10 H s
195 2.214794 9 H s 131 2.013457 6 C py
215 1.974415 11 H s 185 -1.955255 8 H s
130 1.780628 6 C px 132 1.460555 6 C pz
Vector 80 Occ=0.000000D+00 E= 3.329349D-01
MO Center= 1.6D-02, -2.6D-02, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.913547 1 Cl s 166 8.886384 7 Cl s
80 -6.226039 3 C s 131 4.525135 6 C py
51 -4.323306 2 C s 129 -4.247896 6 C s
52 -4.149976 2 C px 195 -2.828441 9 H s
205 -2.835134 10 H s 184 2.505125 8 H s
Vector 81 Occ=0.000000D+00 E= 3.356818D-01
MO Center= 2.9D-01, -4.0D-01, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.431164 2 C s 129 -3.348528 6 C s
166 2.045337 7 Cl s 52 -2.016305 2 C px
22 -1.959365 1 Cl s 195 -1.957379 9 H s
205 1.904776 10 H s 82 1.824401 3 C py
131 -1.754395 6 C py 50 -1.499666 2 C pz
Vector 82 Occ=0.000000D+00 E= 3.427389D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.774212 3 C s 51 -13.165677 2 C s
129 -13.168811 6 C s 166 4.441684 7 Cl s
22 4.262289 1 Cl s 130 2.672723 6 C px
53 -2.010210 2 C py 52 -1.844221 2 C px
109 -1.638011 5 H s 167 -1.644255 7 Cl px
Vector 83 Occ=0.000000D+00 E= 3.463957D-01
MO Center= -2.2D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.885741 6 C s 47 6.840142 2 C s
22 -5.201972 1 Cl s 166 5.043781 7 Cl s
82 -4.415127 3 C py 81 -4.046258 3 C px
131 3.432925 6 C py 54 -3.020831 2 C pz
99 2.980349 4 H s 109 -2.922960 5 H s
Vector 84 Occ=0.000000D+00 E= 3.899615D-01
MO Center= -4.3D-01, 5.6D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.103582 3 C s 129 -6.510630 6 C s
51 -6.389194 2 C s 76 3.812915 3 C s
22 -3.658630 1 Cl s 166 -3.647087 7 Cl s
47 2.831198 2 C s 205 2.790642 10 H s
195 2.751504 9 H s 125 2.715573 6 C s
Vector 85 Occ=0.000000D+00 E= 3.930529D-01
MO Center= -5.1D-01, 7.4D-01, 4.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.249501 6 C s 47 7.137233 2 C s
51 4.270202 2 C s 129 -4.156422 6 C s
204 3.746383 10 H s 194 -3.703425 9 H s
132 -2.586120 6 C pz 6 -2.333875 1 Cl s
150 2.315111 7 Cl s 81 2.175162 3 C px
Vector 86 Occ=0.000000D+00 E= 3.973435D-01
MO Center= -6.4D-03, 1.2D-02, 5.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.013127 3 C s 129 -9.716786 6 C s
51 -9.660195 2 C s 47 -6.634810 2 C s
125 -6.636265 6 C s 76 4.794734 3 C s
130 3.493605 6 C px 53 -3.030110 2 C py
185 -2.923653 8 H s 215 -2.936370 11 H s
Vector 87 Occ=0.000000D+00 E= 4.037977D-01
MO Center= -8.8D-02, 1.1D-01, 7.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 5.131798 1 Cl s 166 -5.112308 7 Cl s
131 -3.972005 6 C py 47 -3.707501 2 C s
125 3.648642 6 C s 6 -3.345547 1 Cl s
150 3.329469 7 Cl s 52 -2.908039 2 C px
54 2.739988 2 C pz 194 -2.631555 9 H s
Vector 88 Occ=0.000000D+00 E= 4.091408D-01
MO Center= -8.3D-01, 1.1D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.735598 3 C s 47 -3.266513 2 C s
125 -3.254857 6 C s 76 -2.814810 3 C s
78 -2.633359 3 C py 99 -2.634731 4 H s
109 -2.625729 5 H s 77 1.923011 3 C px
214 1.785300 11 H s 184 1.772505 8 H s
Vector 89 Occ=0.000000D+00 E= 4.290860D-01
MO Center= -5.2D-01, 7.2D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.020838 2 C s 129 -6.041900 6 C s
131 4.921462 6 C py 52 4.871810 2 C px
82 -4.247410 3 C py 98 4.010221 4 H s
108 -4.026287 5 H s 83 3.281740 3 C pz
79 3.013230 3 C pz 81 -2.930754 3 C px
Vector 90 Occ=0.000000D+00 E= 4.339066D-01
MO Center= -2.5D-01, 3.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.101780 1 Cl s 166 8.120308 7 Cl s
80 -8.035307 3 C s 47 7.398321 2 C s
125 7.364393 6 C s 6 -5.186978 1 Cl s
150 -5.152944 7 Cl s 82 3.092750 3 C py
54 2.996987 2 C pz 194 -2.915311 9 H s
Vector 91 Occ=0.000000D+00 E= 4.402309D-01
MO Center= 5.2D-02, -7.0D-02, -4.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.580076 2 C s 129 15.648005 6 C s
80 -14.421145 3 C s 47 4.656235 2 C s
125 4.619156 6 C s 150 -4.522123 7 Cl s
6 -4.481551 1 Cl s 76 -3.955073 3 C s
184 -3.238863 8 H s 214 -3.247821 11 H s
Vector 92 Occ=0.000000D+00 E= 4.692998D-01
MO Center= -2.8D-01, 3.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.061898 6 C s 47 7.004583 2 C s
77 5.165329 3 C px 6 5.066182 1 Cl s
150 -5.062184 7 Cl s 22 -4.725473 1 Cl s
166 4.740094 7 Cl s 83 -4.409465 3 C pz
130 -4.381790 6 C px 126 3.595365 6 C px
Vector 93 Occ=0.000000D+00 E= 4.811496D-01
MO Center= -6.4D-01, 8.7D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 41.914114 3 C s 76 19.394663 3 C s
51 -17.269897 2 C s 129 -16.167367 6 C s
47 -8.344384 2 C s 125 -7.948824 6 C s
108 -6.756402 5 H s 98 -6.670497 4 H s
82 -4.184570 3 C py 72 -4.087618 3 C s
Vector 94 Occ=0.000000D+00 E= 4.865382D-01
MO Center= -1.3D-01, 1.8D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -35.931217 6 C s 51 35.424258 2 C s
22 -10.015074 1 Cl s 166 9.860124 7 Cl s
125 -9.678191 6 C s 47 9.416418 2 C s
52 8.208060 2 C px 184 -6.691850 8 H s
214 6.667242 11 H s 130 5.709245 6 C px
Vector 95 Occ=0.000000D+00 E= 5.164277D-01
MO Center= -1.4D-01, 2.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 11.470012 7 Cl s 22 11.356890 1 Cl s
129 -10.910312 6 C s 80 -10.811110 3 C s
51 -10.553808 2 C s 54 3.947135 2 C pz
131 3.739075 6 C py 214 3.469182 11 H s
184 3.435390 8 H s 6 -3.080060 1 Cl s
Vector 96 Occ=0.000000D+00 E= 5.277171D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.724389 2 C s 129 -19.484213 6 C s
47 -10.398938 2 C s 125 10.414502 6 C s
22 -5.456334 1 Cl s 166 5.370694 7 Cl s
81 4.935174 3 C px 77 -4.229738 3 C px
130 3.740231 6 C px 52 3.187577 2 C px
Vector 97 Occ=0.000000D+00 E= 5.511093D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.043549 3 C s 51 3.273184 2 C s
129 3.285742 6 C s 126 2.809376 6 C px
47 -2.624152 2 C s 125 -2.636716 6 C s
80 -2.268621 3 C s 150 -2.148744 7 Cl s
6 -2.117788 1 Cl s 50 -1.959224 2 C pz
Vector 98 Occ=0.000000D+00 E= 5.593320D-01
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -18.250024 6 C s 51 18.021000 2 C s
22 -8.058864 1 Cl s 166 8.029083 7 Cl s
81 3.328313 3 C px 79 -2.730651 3 C pz
6 2.558043 1 Cl s 150 -2.556976 7 Cl s
83 2.517881 3 C pz 53 2.408715 2 C py
Vector 99 Occ=0.000000D+00 E= 5.749441D-01
MO Center= -8.6D-02, 1.4D-01, 9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.770936 3 C s 51 -17.926276 2 C s
129 -17.763133 6 C s 76 -10.518382 3 C s
125 3.484709 6 C s 47 3.423393 2 C s
82 -3.403565 3 C py 130 3.268220 6 C px
81 2.467525 3 C px 72 2.412903 3 C s
Vector 100 Occ=0.000000D+00 E= 5.987471D-01
MO Center= -3.5D-02, 3.8D-02, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.295113 2 C s 129 -4.070209 6 C s
47 -3.426354 2 C s 125 3.371061 6 C s
79 -2.055049 3 C pz 52 1.869657 2 C px
131 1.475895 6 C py 43 1.290256 2 C s
121 -1.283491 6 C s 48 -1.267427 2 C px
Vector 101 Occ=0.000000D+00 E= 6.287770D-01
MO Center= -2.1D-01, 3.0D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.497559 2 C s 129 -5.441395 6 C s
47 -2.665566 2 C s 125 2.588160 6 C s
48 -2.039202 2 C px 43 1.465391 2 C s
121 -1.448069 6 C s 52 1.385053 2 C px
127 -1.380008 6 C py 150 1.351078 7 Cl s
Vector 102 Occ=0.000000D+00 E= 6.429296D-01
MO Center= -3.1D-01, 4.3D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.111087 3 C s 47 -9.306897 2 C s
125 -9.343701 6 C s 51 7.712670 2 C s
129 7.737202 6 C s 80 -6.599245 3 C s
6 3.865567 1 Cl s 150 3.864538 7 Cl s
72 -3.512122 3 C s 22 -3.393331 1 Cl s
Vector 103 Occ=0.000000D+00 E= 6.855455D-01
MO Center= 4.7D-02, -6.6D-02, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.475538 2 C s 129 -11.475792 6 C s
47 -10.171585 2 C s 125 10.149393 6 C s
6 6.592619 1 Cl s 150 -6.573879 7 Cl s
22 -4.234446 1 Cl s 166 4.241732 7 Cl s
43 2.584891 2 C s 121 -2.578846 6 C s
Vector 104 Occ=0.000000D+00 E= 7.059419D-01
MO Center= 3.2D-02, -4.1D-02, -2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.576570 3 C s 6 -6.654486 1 Cl s
150 -6.674469 7 Cl s 72 -4.873007 3 C s
51 -4.542499 2 C s 129 -4.563553 6 C s
47 -4.250729 2 C s 125 -4.222137 6 C s
22 3.547342 1 Cl s 166 3.558817 7 Cl s
Vector 105 Occ=0.000000D+00 E= 7.876181D-01
MO Center= -2.9D-01, 4.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.629612 6 C s 47 5.579774 2 C s
6 -4.712433 1 Cl s 150 4.707841 7 Cl s
83 -3.102783 3 C pz 126 2.218714 6 C px
82 2.196389 3 C py 48 2.130750 2 C px
49 2.101515 2 C py 127 1.989177 6 C py
Vector 106 Occ=0.000000D+00 E= 8.108579D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.415778 3 C s 47 -6.178231 2 C s
125 -6.057416 6 C s 78 -2.536903 3 C py
126 2.201485 6 C px 77 1.854252 3 C px
79 -1.640504 3 C pz 6 1.615775 1 Cl s
52 1.621510 2 C px 150 1.516441 7 Cl s
Vector 107 Occ=0.000000D+00 E= 8.390987D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.979645 6 C s 51 5.938278 2 C s
125 -5.814125 6 C s 47 5.752762 2 C s
6 -3.530172 1 Cl s 150 3.515803 7 Cl s
52 2.721195 2 C px 184 -1.888550 8 H s
214 1.892903 11 H s 43 -1.714473 2 C s
Vector 108 Occ=0.000000D+00 E= 8.459355D-01
MO Center= -3.4D-01, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.183857 3 C s 125 -5.388521 6 C s
47 -5.313085 2 C s 150 2.745106 7 Cl s
6 2.687767 1 Cl s 51 2.408311 2 C s
72 -2.377329 3 C s 129 2.284051 6 C s
78 -2.269685 3 C py 48 -2.183695 2 C px
Vector 109 Occ=0.000000D+00 E= 8.711824D-01
MO Center= -3.1D-01, 4.3D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.736309 2 C px 127 3.573954 6 C py
125 -3.154347 6 C s 47 3.128353 2 C s
129 -2.782161 6 C s 51 2.763189 2 C s
77 -2.285282 3 C px 193 2.240400 9 H s
203 -2.244742 10 H s 78 -2.196287 3 C py
Vector 110 Occ=0.000000D+00 E= 8.913657D-01
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.556722 3 C s 47 -3.559403 2 C s
125 -3.569121 6 C s 76 3.172529 3 C s
51 -2.708249 2 C s 129 -2.649814 6 C s
49 1.923739 2 C py 128 1.908641 6 C pz
72 -1.570670 3 C s 22 -1.415042 1 Cl s
Vector 111 Occ=0.000000D+00 E= 9.529157D-01
MO Center= -3.3D-01, 4.5D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.844520 1 Cl s 150 3.849755 7 Cl s
47 -3.806127 2 C s 125 -3.822242 6 C s
128 -2.466765 6 C pz 50 2.086635 2 C pz
43 1.408915 2 C s 121 1.415862 6 C s
78 1.370853 3 C py 61 1.362390 2 C dxx
Vector 112 Occ=0.000000D+00 E= 9.689920D-01
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.742145 6 C py 47 3.480640 2 C s
125 -3.449818 6 C s 48 3.025153 2 C px
51 2.764307 2 C s 129 -2.775345 6 C s
6 -2.724802 1 Cl s 150 2.710717 7 Cl s
77 -2.244156 3 C px 78 -2.219216 3 C py
Vector 113 Occ=0.000000D+00 E= 9.903340D-01
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.795303 6 C s 51 2.775386 2 C s
77 2.430049 3 C px 128 2.121635 6 C pz
22 -1.960487 1 Cl s 166 1.958761 7 Cl s
78 1.808334 3 C py 50 1.609366 2 C pz
183 -1.613668 8 H s 213 1.608767 11 H s
Vector 114 Occ=0.000000D+00 E= 1.000424D+00
MO Center= -6.0D-01, 8.3D-01, 5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.926970 6 C s 51 7.872443 2 C s
79 -5.928172 3 C pz 128 4.156196 6 C pz
78 3.577238 3 C py 49 -2.708784 2 C py
50 2.629776 2 C pz 81 2.596063 3 C px
98 -2.559087 4 H s 108 2.538755 5 H s
Vector 115 Occ=0.000000D+00 E= 1.006797D+00
MO Center= -2.9D-01, 3.9D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.370886 3 C s 125 4.631506 6 C s
47 4.576334 2 C s 6 -3.505514 1 Cl s
150 -3.519645 7 Cl s 76 -1.960470 3 C s
121 -1.825244 6 C s 61 -1.808816 2 C dxx
43 -1.798790 2 C s 127 -1.541742 6 C py
Vector 116 Occ=0.000000D+00 E= 1.018022D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.993137 2 C s 129 5.989830 6 C s
76 -5.926375 3 C s 80 -5.486718 3 C s
47 5.125349 2 C s 125 5.098749 6 C s
78 2.458264 3 C py 48 2.177838 2 C px
22 -2.156393 1 Cl s 166 -2.156080 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.078175D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 6.231307 6 C s 47 6.167592 2 C s
80 -4.114576 3 C s 76 -3.887067 3 C s
126 -2.939334 6 C px 50 2.903471 2 C pz
22 2.211160 1 Cl s 166 2.192075 7 Cl s
72 -1.859292 3 C s 61 -1.732613 2 C dxx
Vector 118 Occ=0.000000D+00 E= 1.083887D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.592587 2 C s 125 -6.572706 6 C s
77 2.627654 3 C px 51 2.408710 2 C s
129 -2.398746 6 C s 126 2.342177 6 C px
65 2.234586 2 C dyz 131 2.080514 6 C py
48 2.002903 2 C px 52 1.959625 2 C px
Vector 119 Occ=0.000000D+00 E= 1.102030D+00
MO Center= -2.6D-01, 3.6D-01, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.571415 2 C s 125 -7.543915 6 C s
43 -3.051414 2 C s 121 3.049241 6 C s
131 2.592379 6 C py 48 2.559133 2 C px
64 -2.531788 2 C dyy 52 2.392479 2 C px
126 2.164350 6 C px 194 2.109703 9 H s
Vector 120 Occ=0.000000D+00 E= 1.116431D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.723056 3 C s 126 3.447757 6 C px
95 2.938834 3 C dzz 22 -2.642998 1 Cl s
166 -2.649995 7 Cl s 49 -2.577513 2 C py
93 2.264136 3 C dyy 90 2.179738 3 C dxx
50 -2.025275 2 C pz 97 -1.736501 4 H s
Vector 121 Occ=0.000000D+00 E= 1.121881D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.786227 3 C s 78 -3.207896 3 C py
76 2.764873 3 C s 77 2.336949 3 C px
63 -2.264302 2 C dxz 79 -2.072058 3 C pz
139 -1.928858 6 C dxx 43 -1.916938 2 C s
121 -1.901732 6 C s 150 -1.884655 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.143585D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.885007 2 C s 129 -7.852970 6 C s
6 -3.490210 1 Cl s 150 3.479194 7 Cl s
126 -3.343617 6 C px 50 -2.896402 2 C pz
49 -1.977520 2 C py 130 1.938366 6 C px
83 1.864609 3 C pz 79 -1.755924 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.200007D+00
MO Center= -6.2D-01, 8.4D-01, 5.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.671563 2 C s 129 -5.559980 6 C s
79 -2.382567 3 C pz 125 -1.999749 6 C s
47 1.745155 2 C s 77 -1.590427 3 C px
81 1.504645 3 C px 48 1.467927 2 C px
203 -1.379313 10 H s 126 1.354797 6 C px
Vector 124 Occ=0.000000D+00 E= 1.206695D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.772622 3 C s 47 5.360998 2 C s
125 5.268976 6 C s 129 -3.895552 6 C s
51 -3.735530 2 C s 61 -3.576791 2 C dxx
43 -3.384823 2 C s 121 -3.311968 6 C s
139 -3.204016 6 C dxx 94 2.892849 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.214472D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.088816 6 C s 51 5.018298 2 C s
77 3.541961 3 C px 48 2.344476 2 C px
6 -2.223562 1 Cl s 150 2.218402 7 Cl s
126 2.188819 6 C px 63 2.173387 2 C dxz
47 1.893105 2 C s 139 -1.846628 6 C dxx
Vector 126 Occ=0.000000D+00 E= 1.277531D+00
MO Center= -6.0D-01, 9.7D-01, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.332388 6 C s 98 3.119100 4 H s
47 -2.701761 2 C s 108 -2.562646 5 H s
82 -2.340824 3 C py 81 -2.212917 3 C px
121 -1.999869 6 C s 79 1.961984 3 C pz
139 -1.767772 6 C dxx 150 -1.718428 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.278035D+00
MO Center= -5.6D-01, 6.2D-01, 4.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.882928 3 C s 76 3.154450 3 C s
47 -2.913650 2 C s 108 -2.728947 5 H s
126 2.293000 6 C px 125 -2.180667 6 C s
22 -2.112893 1 Cl s 98 -2.047389 4 H s
166 -1.983297 7 Cl s 204 -1.896247 10 H s
Vector 128 Occ=0.000000D+00 E= 1.282969D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 5.245557 6 C s 51 5.171811 2 C s
214 -3.029563 11 H s 184 -3.009408 8 H s
213 -2.444160 11 H s 183 -2.429648 8 H s
166 -2.151108 7 Cl s 22 -2.110302 1 Cl s
128 -1.915133 6 C pz 190 -1.869412 8 H py
Vector 129 Occ=0.000000D+00 E= 1.319324D+00
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.207335 6 C s 51 13.865840 2 C s
47 -9.599174 2 C s 125 9.628297 6 C s
52 4.066401 2 C px 166 3.699565 7 Cl s
130 3.665018 6 C px 121 -3.564347 6 C s
144 -3.534842 6 C dzz 22 -3.498956 1 Cl s
Vector 130 Occ=0.000000D+00 E= 1.320308D+00
MO Center= -5.0D-01, 7.0D-01, 4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.888853 3 C s 51 -14.405136 2 C s
129 -12.959060 6 C s 72 3.324484 3 C s
43 -2.678885 2 C s 76 -2.432120 3 C s
121 -2.338233 6 C s 93 2.247240 3 C dyy
22 2.151374 1 Cl s 82 -2.054981 3 C py
Vector 131 Occ=0.000000D+00 E= 1.350289D+00
MO Center= -3.7D-01, 5.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.405324 2 C s 129 -8.435476 6 C s
47 6.556819 2 C s 125 -6.578252 6 C s
22 -3.139849 1 Cl s 166 3.154617 7 Cl s
97 2.953901 4 H s 107 -2.945649 5 H s
79 2.163233 3 C pz 204 2.080392 10 H s
Vector 132 Occ=0.000000D+00 E= 1.377708D+00
MO Center= -5.5D-01, 7.5D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.989738 3 C s 47 -12.478247 2 C s
125 -12.466699 6 C s 80 8.580409 3 C s
72 -8.069602 3 C s 95 -6.232167 3 C dzz
93 -6.157132 3 C dyy 90 -5.780469 3 C dxx
51 -3.797966 2 C s 43 3.720307 2 C s
Vector 133 Occ=0.000000D+00 E= 1.411282D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.588348 3 C s 47 3.496346 2 C s
125 3.330191 6 C s 64 -2.698926 2 C dyy
141 2.269027 6 C dxz 92 2.246108 3 C dxz
93 -2.165071 3 C dyy 94 -2.114646 3 C dyz
6 -2.002291 1 Cl s 150 -1.978274 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.414787D+00
MO Center= -3.9D-01, 5.4D-01, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.634431 6 C s 51 14.550276 2 C s
22 -3.973650 1 Cl s 166 3.981268 7 Cl s
107 3.335276 5 H s 97 -3.307702 4 H s
125 -3.284587 6 C s 47 3.163692 2 C s
214 2.987261 11 H s 184 -2.943969 8 H s
Vector 135 Occ=0.000000D+00 E= 1.460053D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.484826 3 C s 76 7.925355 3 C s
51 6.545280 2 C s 129 6.446265 6 C s
95 -3.063018 3 C dzz 72 -3.006709 3 C s
64 2.822136 2 C dyy 43 2.743221 2 C s
141 -2.733164 6 C dxz 121 2.686867 6 C s
Vector 136 Occ=0.000000D+00 E= 1.475347D+00
MO Center= -9.5D-02, 1.3D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.686875 2 C s 125 -8.617195 6 C s
61 -4.248379 2 C dxx 121 3.435110 6 C s
43 -3.417071 2 C s 193 3.390685 9 H s
203 -3.404327 10 H s 142 3.095937 6 C dyy
6 2.971433 1 Cl s 150 -2.980355 7 Cl s
Vector 137 Occ=0.000000D+00 E= 1.502856D+00
MO Center= -5.7D-01, 7.8D-01, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.454485 3 C s 80 -8.809675 3 C s
72 -6.407441 3 C s 125 -5.917019 6 C s
47 -5.815609 2 C s 93 -4.047371 3 C dyy
95 -3.844322 3 C dzz 78 -3.745046 3 C py
97 3.580882 4 H s 107 3.593063 5 H s
Vector 138 Occ=0.000000D+00 E= 1.629717D+00
MO Center= 1.9D-01, -2.5D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.206440 1 Cl s 150 12.231166 7 Cl s
22 -7.788211 1 Cl s 166 -7.798386 7 Cl s
80 4.590078 3 C s 51 4.191491 2 C s
129 4.202346 6 C s 37 -3.832052 1 Cl dzz
179 -3.794584 7 Cl dyy 181 -3.771509 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.657367D+00
MO Center= 1.7D-01, -2.4D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.814818 1 Cl s 150 -11.786584 7 Cl s
47 -5.450454 2 C s 125 5.459244 6 C s
22 -5.151268 1 Cl s 166 5.135406 7 Cl s
51 4.444883 2 C s 129 -4.415092 6 C s
37 -3.587357 1 Cl dzz 179 3.548879 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.126656D+00
MO Center= 2.0D-01, -2.6D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.524255 1 Cl py 14 -1.349636 1 Cl py
125 -1.294774 6 C s 47 1.280302 2 C s
215 -1.172027 11 H s 185 1.162323 8 H s
160 1.138936 7 Cl px 162 -1.042789 7 Cl pz
157 -0.996053 7 Cl px 20 -0.980084 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.134489D+00
MO Center= 1.8D-01, -2.6D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.454621 1 Cl py 76 -1.439765 3 C s
14 -1.280041 1 Cl py 162 1.230338 7 Cl pz
159 -1.070870 7 Cl pz 20 -0.864156 1 Cl py
91 -0.827873 3 C dxy 160 -0.807699 7 Cl px
165 -0.759376 7 Cl pz 72 0.721493 3 C s
Vector 142 Occ=0.000000D+00 E= 2.161434D+00
MO Center= 2.1D-01, -2.8D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.314773 3 C s 166 -2.620767 7 Cl s
22 -2.604958 1 Cl s 76 -1.456699 3 C s
54 -1.297019 2 C pz 82 -1.084084 3 C py
160 -1.085318 7 Cl px 16 1.065199 1 Cl px
157 0.939227 7 Cl px 13 -0.930944 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.167062D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.728430 6 C s 51 2.703508 2 C s
16 -1.526073 1 Cl px 13 1.320167 1 Cl px
161 -1.190835 7 Cl py 185 -1.157305 8 H s
215 1.159663 11 H s 22 -1.118896 1 Cl s
166 1.123064 7 Cl s 158 1.029207 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.193244D+00
MO Center= 1.6D-01, -2.1D-01, -1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.322110 3 C s 51 -2.091016 2 C s
129 -2.097904 6 C s 125 -1.137712 6 C s
47 -1.109619 2 C s 166 -0.985980 7 Cl s
22 -0.978632 1 Cl s 16 0.956626 1 Cl px
172 0.819646 7 Cl dxz 195 0.814893 9 H s
Vector 145 Occ=0.000000D+00 E= 2.213996D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.175034 2 C s 129 -2.137469 6 C s
83 -1.327980 3 C pz 82 1.216678 3 C py
125 1.121828 6 C s 47 -1.095295 2 C s
99 -0.912959 4 H s 109 0.916085 5 H s
108 0.878224 5 H s 98 -0.873164 4 H s
Vector 146 Occ=0.000000D+00 E= 2.241732D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.565587 3 C s 80 3.131226 3 C s
47 -2.479827 2 C s 125 -2.333995 6 C s
72 -1.423470 3 C s 18 -1.369237 1 Cl pz
161 -1.216753 7 Cl py 93 -1.024218 3 C dyy
15 0.998384 1 Cl pz 90 -0.979888 3 C dxx
Vector 147 Occ=0.000000D+00 E= 2.242054D+00
MO Center= 2.1D-01, -2.9D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -2.782203 6 C s 47 2.625452 2 C s
150 1.132018 7 Cl s 6 -1.121877 1 Cl s
121 1.007110 6 C s 43 -0.972525 2 C s
171 0.891433 7 Cl dxy 27 -0.886980 1 Cl dxy
172 0.818882 7 Cl dxz 61 -0.798695 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.258641D+00
MO Center= 2.1D-01, -3.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.559469 3 C s 76 7.189417 3 C s
51 -3.936967 2 C s 129 -3.947410 6 C s
47 -3.642925 2 C s 125 -3.599037 6 C s
72 -1.942104 3 C s 126 1.269973 6 C px
27 1.249559 1 Cl dxy 93 -1.063973 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.292834D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.023718 2 C s 129 -3.014689 6 C s
22 -1.739952 1 Cl s 166 1.733055 7 Cl s
18 1.360328 1 Cl pz 131 1.310739 6 C py
52 1.070356 2 C px 15 -0.995319 1 Cl pz
174 0.871175 7 Cl dyz 161 -0.827040 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.323745D+00
MO Center= 1.0D-01, -1.4D-01, -8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.494392 2 C s 129 -2.504523 6 C s
83 -1.174115 3 C pz 82 1.155289 3 C py
125 1.131779 6 C s 47 -1.120676 2 C s
99 -0.950973 4 H s 109 0.953180 5 H s
30 0.920791 1 Cl dyz 183 0.851936 8 H s
Vector 151 Occ=0.000000D+00 E= 2.365669D+00
MO Center= 1.8D-01, -2.3D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.182276 6 C s 51 3.089297 2 C s
52 1.992094 2 C px 132 1.406778 6 C pz
131 1.266473 6 C py 215 1.092197 11 H s
185 -1.084565 8 H s 214 1.051676 11 H s
184 -1.036534 8 H s 28 1.004241 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.371779D+00
MO Center= 1.1D-01, -1.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.496108 3 C s 80 3.546581 3 C s
51 -3.036326 2 C s 129 -2.962250 6 C s
72 -2.265434 3 C s 47 -1.959708 2 C s
125 -1.946715 6 C s 78 -1.636447 3 C py
95 -1.419053 3 C dzz 93 -1.301226 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.413964D+00
MO Center= 5.3D-02, -7.0D-02, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.688250 3 C s 51 -3.365592 2 C s
129 -3.355283 6 C s 76 -2.115486 3 C s
125 1.679178 6 C s 47 1.656311 2 C s
6 -1.226641 1 Cl s 150 -1.227071 7 Cl s
34 -1.057709 1 Cl dxz 28 1.041559 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.533485D+00
MO Center= 3.8D-02, -5.6D-02, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.224371 1 Cl s 150 -4.206290 7 Cl s
51 -3.034715 2 C s 129 3.009138 6 C s
47 -2.871386 2 C s 125 2.851243 6 C s
50 1.831688 2 C pz 127 -1.420941 6 C py
185 1.423268 8 H s 215 -1.421964 11 H s
Vector 155 Occ=0.000000D+00 E= 2.547885D+00
MO Center= 1.2D-01, -1.5D-01, -9.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.629882 7 Cl s 6 4.599408 1 Cl s
76 -3.743648 3 C s 129 -2.742515 6 C s
51 -2.721585 2 C s 50 1.790344 2 C pz
22 1.392669 1 Cl s 166 1.395977 7 Cl s
127 1.368424 6 C py 32 -1.246604 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.594938D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.478319 2 C s 125 -4.471727 6 C s
6 -2.824656 1 Cl s 150 2.806100 7 Cl s
213 2.366139 11 H s 183 -2.346382 8 H s
78 1.461740 3 C py 79 -1.364446 3 C pz
193 -1.250180 9 H s 107 1.184481 5 H s
Vector 157 Occ=0.000000D+00 E= 2.608979D+00
MO Center= -2.2D-01, 3.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.746608 3 C s 203 3.098302 10 H s
193 3.070843 9 H s 80 -2.092869 3 C s
48 1.378096 2 C px 125 -1.199554 6 C s
72 -1.145878 3 C s 199 1.118483 9 H px
47 -1.090931 2 C s 52 -1.058909 2 C px
Vector 158 Occ=0.000000D+00 E= 2.662921D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.340288 3 C s 51 -5.634221 2 C s
129 -5.626022 6 C s 76 -4.772228 3 C s
97 3.107712 4 H s 107 3.111120 5 H s
47 2.939632 2 C s 125 2.947717 6 C s
183 -2.501152 8 H s 213 -2.501640 11 H s
Vector 159 Occ=0.000000D+00 E= 2.715145D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.627832 2 C s 129 -6.621732 6 C s
193 2.716631 9 H s 203 -2.700553 10 H s
125 -2.660474 6 C s 47 2.620205 2 C s
48 2.319841 2 C px 97 -2.289481 4 H s
107 2.299866 5 H s 22 -2.013369 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.773948D+00
MO Center= -4.1D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.674499 6 C s 51 2.366224 2 C s
47 -2.168313 2 C s 183 2.049499 8 H s
125 -1.924510 6 C s 213 1.932146 11 H s
97 1.374540 4 H s 107 1.305489 5 H s
203 1.288210 10 H s 78 -1.252977 3 C py
Vector 161 Occ=0.000000D+00 E= 2.776218D+00
MO Center= -3.3D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.842887 2 C s 129 -2.621051 6 C s
125 -2.312309 6 C s 47 2.114609 2 C s
6 -1.993132 1 Cl s 150 1.990534 7 Cl s
79 -1.370294 3 C pz 48 1.253027 2 C px
213 1.232519 11 H s 107 1.058002 5 H s
Vector 162 Occ=0.000000D+00 E= 2.798032D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.335358 2 C s 129 -3.323274 6 C s
193 3.125732 9 H s 203 -3.128533 10 H s
48 2.998865 2 C px 97 2.610314 4 H s
107 -2.587513 5 H s 127 2.510200 6 C py
47 2.448270 2 C s 125 -2.453437 6 C s
Vector 163 Occ=0.000000D+00 E= 2.904716D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.315428 3 C s 193 -2.069073 9 H s
203 -2.073173 10 H s 47 2.012820 2 C s
125 2.011346 6 C s 51 -1.604794 2 C s
129 -1.608643 6 C s 213 -0.791086 11 H s
183 -0.778725 8 H s 98 -0.671178 4 H s
Vector 164 Occ=0.000000D+00 E= 3.066747D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.212340 8 H s 213 2.211060 11 H s
76 -1.780493 3 C s 128 1.217201 6 C pz
141 1.054053 6 C dxz 51 0.984091 2 C s
129 0.985077 6 C s 49 0.938705 2 C py
62 0.874914 2 C dxy 64 -0.817607 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.071578D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.090111 9 H s 203 2.095817 10 H s
97 2.052517 4 H s 107 -2.059449 5 H s
79 1.928963 3 C pz 48 -1.490865 2 C px
125 1.476519 6 C s 47 -1.450548 2 C s
128 -1.428422 6 C pz 78 -1.292168 3 C py
Vector 166 Occ=0.000000D+00 E= 3.136232D+00
MO Center= -3.7D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.058800 3 C s 125 -3.609259 6 C s
47 -3.579430 2 C s 80 3.244028 3 C s
51 -1.999814 2 C s 129 -1.972647 6 C s
78 -1.550451 3 C py 107 1.518731 5 H s
97 1.502809 4 H s 126 1.337982 6 C px
Vector 167 Occ=0.000000D+00 E= 3.149961D+00
MO Center= -4.5D-01, 6.3D-01, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.555677 2 C pz 47 1.469009 2 C s
125 -1.413242 6 C s 77 1.299172 3 C px
126 1.196704 6 C px 82 -1.110005 3 C py
81 -1.032969 3 C px 128 0.943803 6 C pz
78 0.927065 3 C py 131 0.928444 6 C py
Vector 168 Occ=0.000000D+00 E= 3.176870D+00
MO Center= -2.9D-01, 3.9D-01, 2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.852955 6 C py 77 -1.473688 3 C px
18 -1.425517 1 Cl pz 50 -1.387061 2 C pz
79 -1.332161 3 C pz 6 -1.290294 1 Cl s
49 -1.292699 2 C py 97 -1.277987 4 H s
150 1.283161 7 Cl s 107 1.267480 5 H s
Vector 169 Occ=0.000000D+00 E= 3.198922D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.918010 3 C s 51 -2.126802 2 C s
129 -2.133539 6 C s 50 -1.747173 2 C pz
80 1.633230 3 C s 46 -1.547383 2 C pz
18 -1.420337 1 Cl pz 124 1.230579 6 C pz
121 -1.200014 6 C s 43 -1.182834 2 C s
Vector 170 Occ=0.000000D+00 E= 3.256138D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.141293 2 C s 125 -4.126072 6 C s
193 2.584433 9 H s 203 -2.593284 10 H s
43 -2.569201 2 C s 121 2.563831 6 C s
61 -2.144994 2 C dxx 183 1.999848 8 H s
213 -1.985666 11 H s 126 1.875100 6 C px
Vector 171 Occ=0.000000D+00 E= 3.280205D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.076192 3 C s 125 -2.380212 6 C s
47 -2.333510 2 C s 129 2.154830 6 C s
51 2.120777 2 C s 80 -2.036634 3 C s
78 -1.492193 3 C py 193 1.321784 9 H s
203 1.299837 10 H s 62 -1.219223 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.309071D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.758914 3 C s 51 -3.008536 2 C s
129 -2.916147 6 C s 126 -1.295975 6 C px
72 -1.111701 3 C s 62 1.055601 2 C dxy
94 -1.000809 3 C dyz 48 0.963349 2 C px
90 -0.869390 3 C dxx 49 0.808480 2 C py
Vector 173 Occ=0.000000D+00 E= 3.314631D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.379372 6 C s 51 2.227967 2 C s
47 -1.775058 2 C s 125 1.764393 6 C s
43 0.993367 2 C s 121 -0.977512 6 C s
65 -0.949006 2 C dyz 137 -0.914791 6 C dyz
140 -0.845073 6 C dxy 144 -0.844806 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.351196D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.895817 2 C s 129 -3.867302 6 C s
79 -2.174642 3 C pz 49 -1.600280 2 C py
62 -1.594295 2 C dxy 183 -1.475027 8 H s
213 1.469765 11 H s 78 1.298582 3 C py
193 -1.234713 9 H s 203 1.235901 10 H s
Vector 175 Occ=0.000000D+00 E= 3.392666D+00
MO Center= -6.6D-01, 8.9D-01, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.727179 3 C px 51 3.514912 2 C s
129 -3.483649 6 C s 125 3.163619 6 C s
47 -3.106000 2 C s 81 1.966696 3 C px
79 -1.659017 3 C pz 78 -1.604415 3 C py
49 -1.534068 2 C py 126 -1.524107 6 C px
Vector 176 Occ=0.000000D+00 E= 3.397455D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.587003 6 C s 51 3.533893 2 C s
213 2.527828 11 H s 183 -2.497796 8 H s
107 1.925151 5 H s 97 -1.904128 4 H s
128 1.892762 6 C pz 48 1.815179 2 C px
124 1.804173 6 C pz 203 -1.587527 10 H s
Vector 177 Occ=0.000000D+00 E= 3.400354D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.132784 8 H s 213 2.091383 11 H s
80 1.909319 3 C s 92 -1.662808 3 C dxz
49 1.645689 2 C py 72 -1.650334 3 C s
129 -1.596724 6 C s 97 1.536048 4 H s
51 -1.522928 2 C s 107 1.522369 5 H s
Vector 178 Occ=0.000000D+00 E= 3.413994D+00
MO Center= -3.9D-01, 5.2D-01, 3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.052952 3 C s 80 1.848070 3 C s
47 -1.810116 2 C s 125 -1.720774 6 C s
94 1.557812 3 C dyz 126 1.501629 6 C px
92 1.416299 3 C dxz 50 -1.135810 2 C pz
78 -1.093019 3 C py 65 -1.085025 2 C dyz
Vector 179 Occ=0.000000D+00 E= 3.489265D+00
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.588332 3 C s 72 2.528474 3 C s
97 -2.486821 4 H s 107 -2.471209 5 H s
47 -2.155710 2 C s 125 -2.142721 6 C s
126 1.907927 6 C px 92 -1.797611 3 C dxz
93 1.781621 3 C dyy 193 -1.682621 9 H s
Vector 180 Occ=0.000000D+00 E= 3.505355D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.764574 3 C dxy 85 -1.393756 3 C dxy
80 1.279207 3 C s 63 1.240759 2 C dxz
140 1.054112 6 C dxy 92 0.948798 3 C dxz
97 0.915590 4 H s 107 0.894209 5 H s
94 -0.872781 3 C dyz 88 0.793651 3 C dyz
Vector 181 Occ=0.000000D+00 E= 3.558079D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606738 4 H s 107 -3.606994 5 H s
51 3.432108 2 C s 129 -3.433257 6 C s
75 2.410920 3 C pz 47 -2.297289 2 C s
125 2.308413 6 C s 92 -2.125154 3 C dxz
93 -1.901688 3 C dyy 79 1.831818 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.581937D+00
MO Center= -2.4D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.769486 2 C s 129 -2.697988 6 C s
47 -2.158119 2 C s 125 1.913463 6 C s
63 -1.634776 2 C dxz 203 -1.613678 10 H s
143 1.556673 6 C dyz 141 1.439639 6 C dxz
140 1.307166 6 C dxy 48 -1.110302 2 C px
Vector 183 Occ=0.000000D+00 E= 3.586638D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.805551 9 H s 203 2.538056 10 H s
95 -2.410130 3 C dzz 76 2.171715 3 C s
61 -2.091390 2 C dxx 94 1.957056 3 C dyz
72 -1.874772 3 C s 213 -1.867239 11 H s
183 -1.676700 8 H s 127 -1.571107 6 C py
Vector 184 Occ=0.000000D+00 E= 3.680617D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.554607 3 C s 51 -4.769043 2 C s
129 -4.738005 6 C s 98 -1.155039 4 H s
108 -1.152937 5 H s 122 -1.103770 6 C px
130 1.005526 6 C px 91 -0.983740 3 C dxy
203 0.918623 10 H s 74 0.905385 3 C py
Vector 185 Occ=0.000000D+00 E= 3.724139D+00
MO Center= -1.2D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.187212 6 C s 51 2.169574 2 C s
48 1.237971 2 C px 52 1.220617 2 C px
125 -1.140227 6 C s 47 1.130146 2 C s
128 1.099878 6 C pz 6 -0.966758 1 Cl s
79 -0.964474 3 C pz 150 0.965958 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.777486D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.228458 3 C s 129 -1.917715 6 C s
51 -1.897354 2 C s 76 1.710975 3 C s
125 -0.963213 6 C s 47 -0.945120 2 C s
57 -0.579112 2 C dxz 166 0.567508 7 Cl s
22 0.564389 1 Cl s 48 -0.564705 2 C px
Vector 187 Occ=0.000000D+00 E= 3.785681D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.901101 2 C s 125 -0.878265 6 C s
141 -0.674183 6 C dxz 62 0.634159 2 C dxy
129 0.625305 6 C s 51 -0.604045 2 C s
79 -0.581795 3 C pz 213 -0.520973 11 H s
183 0.517177 8 H s 64 -0.484743 2 C dyy
Vector 188 Occ=0.000000D+00 E= 3.829103D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.472809 3 C s 51 -2.659989 2 C s
129 -2.672534 6 C s 76 -1.748926 3 C s
78 1.161818 3 C py 97 -1.161836 4 H s
107 -1.159224 5 H s 72 1.079272 3 C s
108 -0.959850 5 H s 98 -0.948423 4 H s
Vector 189 Occ=0.000000D+00 E= 3.847109D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.353785 3 C pz 193 -1.227043 9 H s
203 1.227050 10 H s 98 1.063780 4 H s
79 1.047327 3 C pz 108 -1.046846 5 H s
78 -1.021228 3 C py 61 0.974685 2 C dxx
43 0.889642 2 C s 121 -0.891628 6 C s
Vector 190 Occ=0.000000D+00 E= 3.883351D+00
MO Center= -6.8D-01, 9.4D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.312045 3 C s 129 -1.993864 6 C s
51 -1.967890 2 C s 82 -0.680737 3 C py
97 -0.639761 4 H s 107 -0.629643 5 H s
128 0.606685 6 C pz 6 -0.596447 1 Cl s
150 -0.599102 7 Cl s 100 -0.570227 4 H px
Vector 191 Occ=0.000000D+00 E= 3.924798D+00
MO Center= -3.4D-01, 4.6D-01, 3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.049032 2 C s 129 -3.023067 6 C s
79 -1.608509 3 C pz 49 -1.132885 2 C py
6 0.968463 1 Cl s 150 -0.964981 7 Cl s
47 -0.896714 2 C s 125 0.873137 6 C s
81 0.860782 3 C px 126 -0.842069 6 C px
Vector 192 Occ=0.000000D+00 E= 3.951432D+00
MO Center= -3.4D-01, 4.2D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.516420 2 C s 129 -2.474210 6 C s
50 -1.163503 2 C pz 127 0.974192 6 C py
81 0.854923 3 C px 77 -0.816913 3 C px
82 0.805425 3 C py 191 0.657893 8 H pz
130 0.653154 6 C px 188 -0.614425 8 H pz
Vector 193 Occ=0.000000D+00 E= 3.955298D+00
MO Center= -2.8D-01, 4.2D-01, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.445545 3 C s 50 -1.436771 2 C pz
80 1.280544 3 C s 72 -1.252102 3 C s
125 -1.092388 6 C s 47 -1.080473 2 C s
127 -1.002896 6 C py 6 -0.975355 1 Cl s
150 -0.971711 7 Cl s 126 0.926960 6 C px
Vector 194 Occ=0.000000D+00 E= 4.030449D+00
MO Center= -5.2D-01, 7.1D-01, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.416804 2 C s 129 -3.418884 6 C s
22 -1.197465 1 Cl s 166 1.199760 7 Cl s
193 -1.182847 9 H s 203 1.183547 10 H s
77 -1.172912 3 C px 122 -1.038769 6 C px
209 -0.747743 10 H px 81 0.743988 3 C px
Vector 195 Occ=0.000000D+00 E= 4.053871D+00
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.452679 3 C s 47 -2.840444 2 C s
125 -2.816355 6 C s 80 2.626100 3 C s
78 -1.403307 3 C py 72 -1.263021 3 C s
48 -1.177790 2 C px 51 -1.113350 2 C s
126 1.089728 6 C px 129 -1.063579 6 C s
Vector 196 Occ=0.000000D+00 E= 4.089378D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.486247 2 C s 129 -4.481781 6 C s
22 -2.092528 1 Cl s 166 2.088285 7 Cl s
125 -1.679739 6 C s 47 1.670077 2 C s
6 1.140560 1 Cl s 150 -1.138328 7 Cl s
73 -1.100972 3 C px 184 -1.034431 8 H s
Vector 197 Occ=0.000000D+00 E= 4.138918D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.713564 3 C s 76 2.422487 3 C s
72 -1.364312 3 C s 78 -1.312572 3 C py
95 -1.130554 3 C dzz 47 0.954659 2 C s
77 0.956468 3 C px 125 0.953514 6 C s
126 -0.934730 6 C px 61 -0.920370 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.320851D+00
MO Center= -1.8D-01, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.647882 1 Cl s 150 5.660835 7 Cl s
51 4.106783 2 C s 129 4.110782 6 C s
22 -3.965060 1 Cl s 166 -3.969468 7 Cl s
5 2.713805 1 Cl s 149 2.720280 7 Cl s
37 -2.187488 1 Cl dzz 179 -2.133208 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.399922D+00
MO Center= 2.0D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.642419 1 Cl s 150 -8.593670 7 Cl s
5 4.702106 1 Cl s 149 -4.676060 7 Cl s
32 -3.235095 1 Cl dxx 35 -3.217377 1 Cl dyy
176 3.211676 7 Cl dxx 179 3.157795 7 Cl dyy
181 3.169461 7 Cl dzz 37 -3.140012 1 Cl dzz
Vector 200 Occ=0.000000D+00 E= 4.411609D+00
MO Center= 1.7D-03, 5.6D-03, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.840169 7 Cl s 6 6.789693 1 Cl s
149 3.606096 7 Cl s 5 3.577207 1 Cl s
32 -2.555116 1 Cl dxx 35 -2.551239 1 Cl dyy
176 -2.557761 7 Cl dxx 181 -2.514671 7 Cl dzz
179 -2.489281 7 Cl dyy 37 -2.399517 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.645035D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.594438 6 C s 51 5.545084 2 C s
22 -1.973474 1 Cl s 166 1.978000 7 Cl s
73 1.412867 3 C px 122 1.151276 6 C px
214 1.005334 11 H s 77 0.995431 3 C px
184 -1.000139 8 H s 45 0.982315 2 C py
Vector 202 Occ=0.000000D+00 E= 4.735295D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.651616 3 C s 51 -3.693805 2 C s
129 -3.642033 6 C s 76 -1.837690 3 C s
72 1.451852 3 C s 47 1.367367 2 C s
125 1.372331 6 C s 90 1.167080 3 C dxx
93 0.989821 3 C dyy 95 0.927615 3 C dzz
Vector 203 Occ=0.000000D+00 E= 4.863819D+00
MO Center= -4.9D-01, 1.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.330743 6 C s 51 -2.050492 2 C s
52 -1.508198 2 C px 184 0.990079 8 H s
131 -0.972908 6 C py 183 -0.860882 8 H s
214 -0.860755 11 H s 132 -0.819769 6 C pz
44 0.785128 2 C px 213 0.773534 11 H s
Vector 204 Occ=0.000000D+00 E= 4.864709D+00
MO Center= -7.7D-02, 6.5D-01, 3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.659293 3 C s 51 -1.510075 2 C s
76 -1.224913 3 C s 72 1.104382 3 C s
44 -0.999207 2 C px 129 -0.991343 6 C s
203 -0.954613 10 H s 95 0.903585 3 C dzz
193 -0.901555 9 H s 93 0.818453 3 C dyy
Vector 205 Occ=0.000000D+00 E= 4.923445D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.360508 6 C s 51 2.348409 2 C s
82 1.243895 3 C py 75 1.213593 3 C pz
97 1.105375 4 H s 107 -1.106065 5 H s
83 -1.067556 3 C pz 98 -1.050925 4 H s
108 1.049358 5 H s 74 -0.891743 3 C py
Vector 206 Occ=0.000000D+00 E= 8.592016D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.427396 2 C s 125 -6.392408 6 C s
43 4.226783 2 C s 121 -4.179494 6 C s
55 -2.270959 2 C dxx 58 -2.278060 2 C dyy
60 -2.282155 2 C dzz 136 2.259986 6 C dyy
138 2.259844 6 C dzz 61 -2.236065 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.599467D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.145576 6 C s 47 4.056227 2 C s
121 4.065597 6 C s 43 4.006859 2 C s
76 3.682865 3 C s 72 3.370446 3 C s
133 -2.016946 6 C dxx 136 -1.990189 6 C dyy
138 -1.985540 6 C dzz 55 -1.962522 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.677758D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.693075 3 C s 72 4.987637 3 C s
47 -4.231601 2 C s 125 -4.196020 6 C s
87 -2.758431 3 C dyy 89 -2.763961 3 C dzz
84 -2.727495 3 C dxx 95 -2.628791 3 C dzz
93 -2.568732 3 C dyy 90 -2.491393 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.416518D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.817025 7 Cl s 6 3.769612 1 Cl s
149 3.427070 7 Cl s 5 3.383411 1 Cl s
147 -2.236687 7 Cl s 3 -2.208651 1 Cl s
170 -1.868797 7 Cl dxx 173 -1.868950 7 Cl dyy
175 -1.869730 7 Cl dzz 26 -1.843891 1 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.417548D+01
MO Center= 2.1D-01, -3.1D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.806561 1 Cl s 150 -3.758368 7 Cl s
5 3.477619 1 Cl s 149 -3.434662 7 Cl s
3 -2.236783 1 Cl s 147 2.208745 7 Cl s
26 -1.875357 1 Cl dxx 29 -1.877267 1 Cl dyy
31 -1.880748 1 Cl dzz 170 1.852981 7 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.583007D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.127111 1 Cl py 8 2.110361 1 Cl py
156 2.065936 7 Cl pz 153 2.049763 7 Cl pz
14 -1.517012 1 Cl py 159 -1.474503 7 Cl pz
10 -1.168898 1 Cl px 7 -1.159733 1 Cl px
154 -1.022713 7 Cl px 151 -1.014582 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.585729D+01
MO Center= 2.1D-01, -3.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.369008 1 Cl py 8 2.350822 1 Cl py
156 -1.838768 7 Cl pz 153 -1.824717 7 Cl pz
14 -1.691449 1 Cl py 154 1.486896 7 Cl px
151 1.475426 7 Cl px 159 1.313242 7 Cl pz
157 -1.061273 7 Cl px 17 0.927464 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.598057D+01
MO Center= 2.4D-01, -3.1D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.349335 1 Cl px 7 2.334004 1 Cl px
13 -1.694364 1 Cl px 154 1.656943 7 Cl px
151 1.646000 7 Cl px 155 1.628242 7 Cl py
152 1.617735 7 Cl py 157 -1.193974 7 Cl px
158 -1.175558 7 Cl py 129 1.138268 6 C s
Vector 214 Occ=0.000000D+00 E= 2.601135D+01
MO Center= 2.2D-01, -3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.236345 3 C s 10 2.123926 1 Cl px
7 2.110577 1 Cl px 154 -2.027475 7 Cl px
151 -2.014603 7 Cl px 13 -1.534197 1 Cl px
157 1.463072 7 Cl px 155 -1.282886 7 Cl py
152 -1.274910 7 Cl py 11 1.186954 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.695845D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.487001 1 Cl pz 12 2.480238 1 Cl pz
152 1.960279 7 Cl py 155 1.954851 7 Cl py
15 -1.944798 1 Cl pz 158 -1.534299 7 Cl py
18 1.463012 1 Cl pz 153 -1.281578 7 Cl pz
156 -1.277992 7 Cl pz 76 -1.246387 3 C s
Vector 216 Occ=0.000000D+00 E= 2.725516D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.539744 1 Cl pz 12 2.527152 1 Cl pz
47 -2.191855 2 C s 125 2.190969 6 C s
15 -2.011813 1 Cl pz 152 -1.815850 7 Cl py
155 -1.806545 7 Cl py 18 1.548064 1 Cl pz
158 1.442284 7 Cl py 153 1.429863 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.476839D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.937930 3 C s 125 3.954707 6 C s
47 3.930473 2 C s 72 3.789822 3 C s
43 3.309767 2 C s 121 3.319984 6 C s
68 -2.887423 3 C s 39 -2.437112 2 C s
117 -2.447138 6 C s 80 -2.141365 3 C s
Vector 218 Occ=0.000000D+00 E= 3.495294D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.566237 2 C s 125 -7.563516 6 C s
43 3.528004 2 C s 121 -3.519885 6 C s
39 -3.192934 2 C s 117 3.188676 6 C s
61 -2.456708 2 C dxx 142 2.403748 6 C dyy
66 -2.274091 2 C dzz 144 2.245521 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.549534D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.709219 3 C s 47 -5.919771 2 C s
125 -5.903960 6 C s 72 3.568360 3 C s
68 -3.504938 3 C s 95 -2.714020 3 C dzz
80 2.646923 3 C s 93 -2.638252 3 C dyy
90 -2.565471 3 C dxx 87 -2.148484 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.211415D+02
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.411080 7 Cl s 2 1.387553 1 Cl s
147 -1.259059 7 Cl s 3 -1.238064 1 Cl s
145 -1.108951 7 Cl s 1 -1.090462 1 Cl s
150 0.860827 7 Cl s 6 0.846631 1 Cl s
149 0.768141 7 Cl s 5 0.755130 1 Cl s
Vector 221 Occ=0.000000D+00 E= 2.211498D+02
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411145 1 Cl s 146 -1.387619 7 Cl s
3 -1.259384 1 Cl s 147 1.238392 7 Cl s
1 -1.108964 1 Cl s 145 1.090476 7 Cl s
6 0.856571 1 Cl s 150 -0.842133 7 Cl s
5 0.779281 1 Cl s 149 -0.766478 7 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.969 0.965 0.970
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.965 1.000 1.000 0.998 0.999 0.997 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.983 0.990 0.976 0.982 0.991 0.979 0.892 0.884 0.995 1.000
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 34 33 35 36 37 38 39 40
overlap 1.000 1.000 0.998 0.998 1.000 0.999 0.998 0.998 0.998 0.999
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 47 46 48 49 50
overlap 0.999 0.998 0.999 0.999 0.990 0.890 0.872 0.968 0.994 0.992
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 54 53 55 56 57 58 59 60
overlap 0.994 0.994 0.977 0.978 0.952 0.957 0.999 0.996 0.995 0.995
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 72 71
overlap 0.986 0.985 0.998 1.000 0.992 0.989 0.989 0.958 0.725 0.760
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 69 73 74 75 76 77 78 79 81
overlap 0.712 0.752 0.989 0.991 0.987 0.991 0.978 0.988 0.989 0.979
alpha 81 82 83 84 85 86 87 88 89 90
beta 80 82 83 84 85 86 87 88 89 90
overlap 0.993 0.998 0.983 0.996 0.994 0.997 0.994 0.999 0.999 0.969
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.970 0.999 0.999 0.999 0.999 0.999 0.996 0.997 0.995 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 1.000 0.997 0.998 0.999 0.999 1.000 1.000 1.000 0.998
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 127 126 128 129 130
overlap 0.998 1.000 1.000 1.000 1.000 0.975 0.975 1.000 0.999 0.999
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.979
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.981 0.979 0.994 0.996 0.997 0.960 0.961 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.982 0.981 0.999 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01472377 y = 0.02268398 z = 0.01483963
moments of inertia (a.u.)
------------------
964.582455354490 84.149975037305 -495.362537892733
84.149975037305 1313.018989363030 54.239631927877
-495.362537892733 54.239631927877 640.382422995142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.386410 1.594813 1.824734 -3.805957
1 0 1 0 0.530754 -2.253230 -2.563282 5.347267
1 0 0 1 0.343157 -1.456637 -1.654283 3.454077
2 2 0 0 -24.087523 -146.939485 -140.920114 263.772076
2 1 1 0 0.416599 19.291625 18.333793 -37.208819
2 1 0 1 2.686290 -121.371045 -115.876508 239.933843
2 0 2 0 -27.067058 -58.944487 -56.606983 88.484412
2 0 1 1 0.512967 10.534183 9.648946 -19.670162
2 0 0 2 -24.790955 -220.276750 -210.201872 405.687667
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C3Cl2H6-77790.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1847.7 date: Mon Oct 9 12:49:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1753.6
Time prior to 1st pass: 1753.6
Resetting Diis
Total DFT energy = -1037.576382013353
One electron energy = -1967.951995346363
Coulomb energy = 726.877892212406
Exchange-Corr. energy = -74.218211796153
Nuclear repulsion energy = 277.715932916757
Numeric. integr. density = 56.999975589528
Total iterative time = 48.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.693589 -0.018274 -3.668181 0.000309 0.000061 -0.000318
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 1934.7 date: Mon Oct 9 12:51:18 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1834.7
Time prior to 1st pass: 1834.7
Resetting Diis
Total DFT energy = -1037.576381685780
One electron energy = -1967.861139277381
Coulomb energy = 726.833087632861
Exchange-Corr. energy = -74.219015761532
Nuclear repulsion energy = 277.670685720272
Numeric. integr. density = 56.999977098826
Total iterative time = 61.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.713589 -0.018274 -3.668181 -0.000364 -0.000062 0.000437
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2035.1 date: Mon Oct 9 12:52:58 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1927.9
Time prior to 1st pass: 1927.9
Resetting Diis
Total DFT energy = -1037.576382186261
One electron energy = -1967.923104705928
Coulomb energy = 726.863763714168
Exchange-Corr. energy = -74.218487989321
Nuclear repulsion energy = 277.701446794821
Numeric. integr. density = 56.999975209128
Total iterative time = 56.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.008274 -3.668181 0.000031 0.000257 -0.000064
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2130.4 date: Mon Oct 9 12:54:33 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2016.4
Time prior to 1st pass: 2016.4
Resetting Diis
Total DFT energy = -1037.576382386996
One electron energy = -1967.890099452167
Coulomb energy = 726.847392622404
Exchange-Corr. energy = -74.218745833547
Nuclear repulsion energy = 277.685070276314
Numeric. integr. density = 56.999977195560
Total iterative time = 52.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.028274 -3.668181 -0.000095 -0.000254 0.000191
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2220.9 date: Mon Oct 9 12:56:04 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2101.1
Time prior to 1st pass: 2101.1
Resetting Diis
Total DFT energy = -1037.576372470832
One electron energy = -1968.328728793117
Coulomb energy = 727.065963120459
Exchange-Corr. energy = -74.220696158965
Nuclear repulsion energy = 277.907089360789
Numeric. integr. density = 56.999976326153
Total iterative time = 57.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.658181 -0.000417 -0.000134 0.002158
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2319.5 date: Mon Oct 9 12:57:43 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2192.0
Time prior to 1st pass: 2192.0
Resetting Diis
Total DFT energy = -1037.576373977956
One electron energy = -1967.486798626388
Coulomb energy = 726.646326898638
Exchange-Corr. energy = -74.216561052834
Nuclear repulsion energy = 277.480658802629
Numeric. integr. density = 56.999976325886
Total iterative time = 55.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.678181 0.000337 0.000133 -0.001974
2 C -2.451880 -0.305529 -0.429138 0.000000 0.000000 0.000000
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2415.1 date: Mon Oct 9 12:59:18 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2280.7
Time prior to 1st pass: 2280.7
Resetting Diis
Total DFT energy = -1037.576357687145
One electron energy = -1968.046238154732
Coulomb energy = 726.924881567930
Exchange-Corr. energy = -74.218785858290
Nuclear repulsion energy = 277.763784757947
Numeric. integr. density = 56.999977469521
Total iterative time = 48.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000390 -0.000090 0.000275
2 C -2.441880 -0.305529 -0.429138 0.005093 -0.000042 0.000177
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2508.3 date: Mon Oct 9 13:00:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2366.9
Time prior to 1st pass: 2366.9
Resetting Diis
Total DFT energy = -1037.576357088299
One electron energy = -1967.767059968311
Coulomb energy = 726.786096928299
Exchange-Corr. energy = -74.218432972369
Nuclear repulsion energy = 277.623038924081
Numeric. integr. density = 56.999974885475
Total iterative time = 48.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000334 0.000093 -0.000166
2 C -2.461880 -0.305529 -0.429138 -0.005273 -0.000047 -0.000196
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 2599.5 date: Mon Oct 9 13:02:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2451.7
Time prior to 1st pass: 2451.7
Resetting Diis
Total DFT energy = -1037.576362056630
One electron energy = -1967.979966225656
Coulomb energy = 726.892501904903
Exchange-Corr. energy = -74.218480918551
Nuclear repulsion energy = 277.729583182674
Numeric. integr. density = 56.999977879115
Total iterative time = 71.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000041 -0.000209 0.000001
2 C -2.451880 -0.295529 -0.429138 0.000010 0.004342 0.000253
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 2714.3 date: Mon Oct 9 13:04:17 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2558.6
Time prior to 1st pass: 2558.6
Resetting Diis
Total DFT energy = -1037.576361113669
One electron energy = -1967.833656420267
Coulomb energy = 726.818880572073
Exchange-Corr. energy = -74.218760147984
Nuclear repulsion energy = 277.657174882510
Numeric. integr. density = 56.999974701244
Total iterative time = 65.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000026 0.000213 0.000120
2 C -2.451880 -0.315529 -0.429138 0.000008 -0.004475 -0.000251
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 2822.5 date: Mon Oct 9 13:06:05 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2660.4
Time prior to 1st pass: 2660.4
Resetting Diis
Total DFT energy = -1037.576368024389
One electron energy = -1967.839539507626
Coulomb energy = 726.823128099649
Exchange-Corr. energy = -74.218762561769
Nuclear repulsion energy = 277.658805945357
Numeric. integr. density = 56.999976515952
Total iterative time = 46.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000199 0.000087 -0.001170
2 C -2.451880 -0.305529 -0.419138 0.000185 0.000206 0.003104
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 2911.6 date: Mon Oct 9 13:07:35 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2741.7
Time prior to 1st pass: 2741.7
Resetting Diis
Total DFT energy = -1037.576368085995
One electron energy = -1967.975747614883
Coulomb energy = 726.889384079518
Exchange-Corr. energy = -74.218500732176
Nuclear repulsion energy = 277.728496181547
Numeric. integr. density = 56.999975950995
Total iterative time = 55.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000267 -0.000085 0.001292
2 C -2.451880 -0.305529 -0.439138 -0.000161 -0.000268 -0.003114
3 C -1.292302 1.769152 1.139953 0.000000 0.000000 0.000000
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 3010.8 date: Mon Oct 9 13:09:14 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2834.5
Time prior to 1st pass: 2834.5
Resetting Diis
Total DFT energy = -1037.576361586517
One electron energy = -1968.000370003353
Coulomb energy = 726.902664276437
Exchange-Corr. energy = -74.218729274695
Nuclear repulsion energy = 277.740073415094
Numeric. integr. density = 56.999976166085
Total iterative time = 69.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000024 0.000064 0.000090
2 C -2.451880 -0.305529 -0.429138 -0.000713 -0.000388 -0.000142
3 C -1.282302 1.769152 1.139953 0.004500 -0.000317 -0.000504
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 3126.2 date: Mon Oct 9 13:11:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2943.3
Time prior to 1st pass: 2943.3
Resetting Diis
Total DFT energy = -1037.576360372741
One electron energy = -1967.814267638792
Coulomb energy = 726.809397262751
Exchange-Corr. energy = -74.218512398310
Nuclear repulsion energy = 277.647022401610
Numeric. integr. density = 56.999976140212
Total iterative time = 46.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000078 -0.000053 0.000017
2 C -2.451880 -0.305529 -0.429138 0.000763 0.000323 0.000174
3 C -1.302302 1.769152 1.139953 -0.004562 0.000307 0.000466
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 3214.9 date: Mon Oct 9 13:12:38 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3024.7
Time prior to 1st pass: 3024.7
Resetting Diis
Total DFT energy = -1037.576356085919
One electron energy = -1967.779220201696
Coulomb energy = 726.791546821487
Exchange-Corr. energy = -74.218460348271
Nuclear repulsion energy = 277.629777642562
Numeric. integr. density = 56.999976332473
Total iterative time = 55.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000007 0.000004 0.000049
2 C -2.451880 -0.305529 -0.429138 -0.000305 -0.001409 -0.000546
3 C -1.292302 1.779152 1.139953 -0.000341 0.005508 -0.000459
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 3316.9 date: Mon Oct 9 13:14:20 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3119.4
Time prior to 1st pass: 3119.4
Resetting Diis
Total DFT energy = -1037.576355945752
One electron energy = -1968.033790225858
Coulomb energy = 726.919090562109
Exchange-Corr. energy = -74.218758034332
Nuclear repulsion energy = 277.757101752328
Numeric. integr. density = 56.999976064947
Total iterative time = 44.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000058 0.000000 0.000091
2 C -2.451880 -0.305529 -0.429138 0.000277 0.001342 0.000523
3 C -1.292302 1.759152 1.139953 0.000247 -0.005405 0.000363
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 3408.5 date: Mon Oct 9 13:15:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3203.4
Time prior to 1st pass: 3203.5
Resetting Diis
Total DFT energy = -1037.576355295931
One electron energy = -1967.824873476255
Coulomb energy = 726.814653045131
Exchange-Corr. energy = -74.218520965397
Nuclear repulsion energy = 277.652386100590
Numeric. integr. density = 56.999976298365
Total iterative time = 48.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000082 -0.000157 -0.000373
2 C -2.451880 -0.305529 -0.429138 -0.000151 -0.000634 -0.000894
3 C -1.292302 1.769152 1.149953 -0.000497 -0.000381 0.005576
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 3503.7 date: Mon Oct 9 13:17:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3291.1
Time prior to 1st pass: 3291.1
Resetting Diis
Total DFT energy = -1037.576355395548
One electron energy = -1967.988816768372
Coulomb energy = 726.896649297321
Exchange-Corr. energy = -74.218710483708
Nuclear repulsion energy = 277.734522559211
Numeric. integr. density = 56.999976132385
Total iterative time = 48.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000017 0.000161 0.000503
2 C -2.451880 -0.305529 -0.429138 0.000111 0.000569 0.000851
3 C -1.292302 1.769152 1.129953 0.000415 0.000436 -0.005490
4 H -1.772569 3.621291 0.361861 0.000000 0.000000 0.000000
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 3598.7 date: Mon Oct 9 13:19:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3378.4
Time prior to 1st pass: 3378.5
Resetting Diis
Total DFT energy = -1037.576380044360
One electron energy = -1967.923185318563
Coulomb energy = 726.863903647088
Exchange-Corr. energy = -74.219071941679
Nuclear repulsion energy = 277.701973568795
Numeric. integr. density = 56.999976743733
Total iterative time = 36.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000032 0.000003 0.000080
2 C -2.451880 -0.305529 -0.429138 -0.000005 -0.000164 0.000033
3 C -1.292302 1.769152 1.139953 -0.000606 0.000598 -0.000217
4 H -1.762569 3.621291 0.361861 0.000688 -0.000614 0.000276
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 3681.0 date: Mon Oct 9 13:20:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3454.0
Time prior to 1st pass: 3454.0
Resetting Diis
Total DFT energy = -1037.576380084995
One electron energy = -1967.890732108817
Coulomb energy = 726.847588376753
Exchange-Corr. energy = -74.218158310897
Nuclear repulsion energy = 277.684921957966
Numeric. integr. density = 56.999975708247
Total iterative time = 33.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000027 -0.000003 0.000010
2 C -2.451880 -0.305529 -0.429138 -0.000044 0.000091 -0.000042
3 C -1.292302 1.769152 1.139953 0.000609 -0.000521 0.000230
4 H -1.782569 3.621291 0.361861 -0.000671 0.000576 -0.000295
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 3761.4 date: Mon Oct 9 13:21:44 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3525.6
Time prior to 1st pass: 3525.6
Resetting Diis
Total DFT energy = -1037.576368869286
One electron energy = -1967.860167701866
Coulomb energy = 726.833052786010
Exchange-Corr. energy = -74.217029806535
Nuclear repulsion energy = 277.667775853106
Numeric. integr. density = 56.999976099352
Total iterative time = 33.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000017 0.000017 -0.000006
2 C -2.451880 -0.305529 -0.429138 0.000011 -0.000274 0.000116
3 C -1.292302 1.769152 1.139953 0.000569 -0.002483 0.000914
4 H -1.772569 3.631291 0.361861 -0.000577 0.002778 -0.000977
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 3842.7 date: Mon Oct 9 13:23:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3598.3
Time prior to 1st pass: 3598.3
Resetting Diis
Total DFT energy = -1037.576368474796
One electron energy = -1967.954009218316
Coulomb energy = 726.878553445279
Exchange-Corr. energy = -74.220215134640
Nuclear repulsion energy = 277.719302432881
Numeric. integr. density = 56.999976326591
Total iterative time = 33.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000038 -0.000017 0.000074
2 C -2.451880 -0.305529 -0.429138 -0.000062 0.000199 -0.000104
3 C -1.292302 1.769152 1.139953 -0.000593 0.002631 -0.000937
4 H -1.772569 3.611291 0.361861 0.000620 -0.002882 0.000993
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 3924.0 date: Mon Oct 9 13:24:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3672.9
Time prior to 1st pass: 3672.9
Resetting Diis
Total DFT energy = -1037.576378779652
One electron energy = -1967.912516617463
Coulomb energy = 726.858798795281
Exchange-Corr. energy = -74.219268620895
Nuclear repulsion energy = 277.696607663425
Numeric. integr. density = 56.999976184904
Total iterative time = 36.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000023 -0.000011 0.000034
2 C -2.451880 -0.305529 -0.429138 0.000007 -0.000219 0.000047
3 C -1.292302 1.769152 1.139953 -0.000213 0.000978 -0.000839
4 H -1.772569 3.621291 0.371861 0.000290 -0.000987 0.000893
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 4007.9 date: Mon Oct 9 13:25:51 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3749.3
Time prior to 1st pass: 3749.4
Resetting Diis
Total DFT energy = -1037.576378783607
One electron energy = -1967.901421729313
Coulomb energy = 726.852703744468
Exchange-Corr. energy = -74.217963188737
Nuclear repulsion energy = 277.690302389975
Numeric. integr. density = 56.999976231688
Total iterative time = 34.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000034 0.000016 0.000054
2 C -2.451880 -0.305529 -0.429138 -0.000060 0.000127 -0.000069
3 C -1.292302 1.769152 1.139953 0.000207 -0.000897 0.000856
4 H -1.772569 3.621291 0.351861 -0.000271 0.000959 -0.000923
5 H -2.087589 1.666322 3.043502 0.000000 0.000000 0.000000
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 4088.1 date: Mon Oct 9 13:27:11 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3821.9
Time prior to 1st pass: 3821.9
Resetting Diis
Total DFT energy = -1037.576378567616
One electron energy = -1967.932135613779
Coulomb energy = 726.867648316233
Exchange-Corr. energy = -74.219287800148
Nuclear repulsion energy = 277.707396530078
Numeric. integr. density = 56.999976024707
Total iterative time = 34.5s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000024 -0.000022 -0.000038
2 C -2.451880 -0.305529 -0.429138 -0.000000 -0.000027 -0.000081
3 C -1.292302 1.769152 1.139953 -0.000796 -0.000008 0.000938
4 H -1.772569 3.621291 0.361861 0.000029 -0.000013 -0.000087
5 H -2.077589 1.666322 3.043502 0.000940 0.000084 -0.001003
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 4172.7 date: Mon Oct 9 13:28:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3898.5
Time prior to 1st pass: 3898.5
Resetting Diis
Total DFT energy = -1037.576378640317
One electron energy = -1967.881836483205
Coulomb energy = 726.843866053863
Exchange-Corr. energy = -74.217944192157
Nuclear repulsion energy = 277.679535981182
Numeric. integr. density = 56.999976387129
Total iterative time = 36.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000034 0.000025 0.000126
2 C -2.451880 -0.305529 -0.429138 -0.000056 -0.000061 0.000057
3 C -1.292302 1.769152 1.139953 0.000796 0.000083 -0.000923
4 H -1.772569 3.621291 0.361861 -0.000012 -0.000011 0.000063
5 H -2.097589 1.666322 3.043502 -0.000957 -0.000058 0.001011
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 4257.3 date: Mon Oct 9 13:30:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3975.5
Time prior to 1st pass: 3975.5
Resetting Diis
Total DFT energy = -1037.576380944947
One electron energy = -1967.897174615273
Coulomb energy = 726.851019955830
Exchange-Corr. energy = -74.218658965667
Nuclear repulsion energy = 277.688432680163
Numeric. integr. density = 56.999975761351
Total iterative time = 34.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000053 -0.000020 0.000052
2 C -2.451880 -0.305529 -0.429138 0.000047 -0.000031 -0.000276
3 C -1.292302 1.769152 1.139953 -0.000073 -0.000450 0.000136
4 H -1.772569 3.621291 0.361861 -0.000104 -0.000025 0.000243
5 H -2.087589 1.676322 3.043502 0.000065 0.000502 -0.000113
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 4340.5 date: Mon Oct 9 13:31:24 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4052.1
Time prior to 1st pass: 4052.1
Resetting Diis
Total DFT energy = -1037.576380985030
One electron energy = -1967.916710120882
Coulomb energy = 726.860456338674
Exchange-Corr. energy = -74.218569899962
Nuclear repulsion energy = 277.698442697140
Numeric. integr. density = 56.999976613454
Total iterative time = 32.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000015 0.000021 0.000083
2 C -2.451880 -0.305529 -0.429138 -0.000098 -0.000044 0.000215
3 C -1.292302 1.769152 1.139953 0.000056 0.000529 -0.000145
4 H -1.772569 3.621291 0.361861 0.000130 -0.000020 -0.000257
5 H -2.087589 1.656322 3.043502 -0.000077 -0.000478 0.000135
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 4421.5 date: Mon Oct 9 13:32:45 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4123.1
Time prior to 1st pass: 4123.2
Resetting Diis
Total DFT energy = -1037.576368073803
One electron energy = -1967.865040616515
Coulomb energy = 726.835068662039
Exchange-Corr. energy = -74.216974061185
Nuclear repulsion energy = 277.670577941858
Numeric. integr. density = 56.999975973446
Total iterative time = 33.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000040 -0.000026 0.000049
2 C -2.451880 -0.305529 -0.429138 0.000016 -0.000025 -0.000224
3 C -1.292302 1.769152 1.139953 0.000912 0.000166 -0.002687
4 H -1.772569 3.621291 0.361861 0.000044 -0.000008 -0.000103
5 H -2.087589 1.666322 3.053502 -0.000991 -0.000112 0.002946
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 4502.7 date: Mon Oct 9 13:34:06 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4195.6
Time prior to 1st pass: 4195.6
Resetting Diis
Total DFT energy = -1037.576367804902
One electron energy = -1967.949135656731
Coulomb energy = 726.876541917195
Exchange-Corr. energy = -74.220272102129
Nuclear repulsion energy = 277.716498036762
Numeric. integr. density = 56.999976470520
Total iterative time = 35.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000013 0.000028 0.000015
2 C -2.451880 -0.305529 -0.429138 -0.000071 -0.000059 0.000232
3 C -1.292302 1.769152 1.139953 -0.000949 -0.000092 0.002779
4 H -1.772569 3.621291 0.361861 -0.000028 -0.000018 0.000079
5 H -2.087589 1.666322 3.033502 0.001022 0.000144 -0.003017
6 C 1.546226 1.546258 1.228296 0.000000 0.000000 0.000000
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 4584.3 date: Mon Oct 9 13:35:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4269.4
Time prior to 1st pass: 4269.4
Resetting Diis
Total DFT energy = -1037.576362188866
One electron energy = -1967.822350788033
Coulomb energy = 726.813123001200
Exchange-Corr. energy = -74.218592399935
Nuclear repulsion energy = 277.651457997902
Numeric. integr. density = 56.999974573071
Total iterative time = 71.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000007 0.000058 0.000063
2 C -2.451880 -0.305529 -0.429138 -0.000502 -0.000372 -0.000146
3 C -1.292302 1.769152 1.139953 -0.001758 0.000202 0.000088
4 H -1.772569 3.621291 0.361861 -0.000087 -0.000009 -0.000005
5 H -2.087589 1.666322 3.043502 -0.000181 0.000043 -0.000001
6 C 1.556226 1.546258 1.228296 0.004373 0.000608 -0.000218
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 4703.6 date: Mon Oct 9 13:37:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4381.6
Time prior to 1st pass: 4381.6
Resetting Diis
Total DFT energy = -1037.576360977501
One electron energy = -1967.991914473739
Coulomb energy = 726.898590894384
Exchange-Corr. energy = -74.218653134324
Nuclear repulsion energy = 277.735615736178
Numeric. integr. density = 56.999977983048
Total iterative time = 69.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000074 -0.000057 0.000068
2 C -2.451880 -0.305529 -0.429138 0.000445 0.000294 0.000089
3 C -1.292302 1.769152 1.139953 0.001822 -0.000129 -0.000080
4 H -1.772569 3.621291 0.361861 0.000107 -0.000030 -0.000012
5 H -2.087589 1.666322 3.043502 0.000172 -0.000017 0.000014
6 C 1.536226 1.546258 1.228296 -0.004533 -0.000479 0.000049
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 4822.0 date: Mon Oct 9 13:39:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4492.7
Time prior to 1st pass: 4492.7
Resetting Diis
Total DFT energy = -1037.576362744446
One electron energy = -1967.758673144681
Coulomb energy = 726.782127136985
Exchange-Corr. energy = -74.218539547545
Nuclear repulsion energy = 277.618722810795
Numeric. integr. density = 56.999975428028
Total iterative time = 58.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000004 0.000024 0.000076
2 C -2.451880 -0.305529 -0.429138 -0.000455 -0.000127 -0.000015
3 C -1.292302 1.769152 1.139953 0.000169 -0.000637 -0.000045
4 H -1.772569 3.621291 0.361861 0.000272 -0.000054 -0.000010
5 H -2.087589 1.666322 3.043502 -0.000018 -0.000021 0.000016
6 C 1.546226 1.556258 1.228296 0.000547 0.004135 0.000839
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 4925.9 date: Mon Oct 9 13:41:09 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4589.6
Time prior to 1st pass: 4589.6
Resetting Diis
Total DFT energy = -1037.576363333604
One electron energy = -1968.054099527939
Coulomb energy = 726.928106473776
Exchange-Corr. energy = -74.218646842197
Nuclear repulsion energy = 277.768276562756
Numeric. integr. density = 56.999977095716
Total iterative time = 45.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000072 -0.000023 0.000053
2 C -2.451880 -0.305529 -0.429138 0.000396 0.000048 -0.000042
3 C -1.292302 1.769152 1.139953 -0.000173 0.000717 0.000051
4 H -1.772569 3.621291 0.361861 -0.000252 0.000018 -0.000009
5 H -2.087589 1.666322 3.043502 0.000008 0.000046 -0.000005
6 C 1.546226 1.536258 1.228296 -0.000568 -0.004042 -0.000941
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 5016.2 date: Mon Oct 9 13:42:39 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4673.5
Time prior to 1st pass: 4673.5
Resetting Diis
Total DFT energy = -1037.576364866244
One electron energy = -1967.926897817390
Coulomb energy = 726.865531164672
Exchange-Corr. energy = -74.218373192966
Nuclear repulsion energy = 277.703374979440
Numeric. integr. density = 56.999976522456
Total iterative time = 58.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000109 -0.000078 0.000076
2 C -2.451880 -0.305529 -0.429138 -0.000313 0.000128 -0.000162
3 C -1.292302 1.769152 1.139953 0.000167 -0.000035 -0.000485
4 H -1.772569 3.621291 0.361861 -0.000143 0.000003 -0.000027
5 H -2.087589 1.666322 3.043502 0.000273 0.000012 0.000003
6 C 1.546226 1.546258 1.238296 -0.000131 0.000937 0.003915
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 5120.1 date: Mon Oct 9 13:44:23 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4769.5
Time prior to 1st pass: 4769.5
Resetting Diis
Total DFT energy = -1037.576362808549
One electron energy = -1967.886877148548
Coulomb energy = 726.845946840278
Exchange-Corr. energy = -74.218868282159
Nuclear repulsion energy = 277.683435781881
Numeric. integr. density = 56.999976020288
Total iterative time = 52.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000041 0.000078 0.000056
2 C -2.451880 -0.305529 -0.429138 0.000265 -0.000200 0.000102
3 C -1.292302 1.769152 1.139953 -0.000192 0.000109 0.000500
4 H -1.772569 3.621291 0.361861 0.000166 -0.000041 0.000009
5 H -2.087589 1.666322 3.043502 -0.000284 0.000014 0.000009
6 C 1.546226 1.546258 1.218296 0.000116 -0.000840 -0.004179
7 Cl 2.559812 -1.146058 2.918963 0.000000 0.000000 0.000000
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 5219.0 date: Mon Oct 9 13:46:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4859.2
Time prior to 1st pass: 4859.3
Resetting Diis
Total DFT energy = -1037.576380986698
One electron energy = -1967.670502003257
Coulomb energy = 726.737980665269
Exchange-Corr. energy = -74.217895029239
Nuclear repulsion energy = 277.574035380529
Numeric. integr. density = 56.999977415416
Total iterative time = 57.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000040 -0.000010 0.000090
2 C -2.451880 -0.305529 -0.429138 -0.000012 0.000065 -0.000074
3 C -1.292302 1.769152 1.139953 -0.000125 0.000322 -0.000157
4 H -1.772569 3.621291 0.361861 -0.000053 -0.000031 -0.000017
5 H -2.087589 1.666322 3.043502 0.000014 0.000015 -0.000003
6 C 1.546226 1.546258 1.228296 -0.000438 0.000244 -0.000257
7 Cl 2.569812 -1.146058 2.918963 0.000507 -0.000526 0.000369
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 5326.9 date: Mon Oct 9 13:47:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4956.9
Time prior to 1st pass: 4956.9
Resetting Diis
Total DFT energy = -1037.576381382386
One electron energy = -1968.143308055625
Coulomb energy = 726.973459075088
Exchange-Corr. energy = -74.219340624313
Nuclear repulsion energy = 277.812808222464
Numeric. integr. density = 56.999975228644
Total iterative time = 59.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000027 0.000012 0.000039
2 C -2.451880 -0.305529 -0.429138 -0.000039 -0.000146 0.000017
3 C -1.292302 1.769152 1.139953 0.000110 -0.000251 0.000162
4 H -1.772569 3.621291 0.361861 0.000076 -0.000006 -0.000000
5 H -2.087589 1.666322 3.043502 -0.000023 0.000011 0.000017
6 C 1.546226 1.546258 1.228296 0.000369 -0.000139 0.000096
7 Cl 2.549812 -1.146058 2.918963 -0.000452 0.000427 -0.000277
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 5432.9 date: Mon Oct 9 13:49:36 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5054.8
Time prior to 1st pass: 5054.8
Resetting Diis
Total DFT energy = -1037.576376867853
One electron energy = -1968.151489339934
Coulomb energy = 726.977766112395
Exchange-Corr. energy = -74.220285824306
Nuclear repulsion energy = 277.817632183993
Numeric. integr. density = 56.999977115054
Total iterative time = 61.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000067 -0.000014 0.000087
2 C -2.451880 -0.305529 -0.429138 -0.000024 0.000008 -0.000077
3 C -1.292302 1.769152 1.139953 0.000118 -0.000115 0.000120
4 H -1.772569 3.621291 0.361861 0.000038 0.000005 -0.000004
5 H -2.087589 1.666322 3.043502 -0.000025 0.000025 0.000006
6 C 1.546226 1.546258 1.228296 0.000273 -0.000906 0.000263
7 Cl 2.559812 -1.136058 2.918963 -0.000449 0.001414 -0.000750
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 5542.4 date: Mon Oct 9 13:51:25 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5156.2
Time prior to 1st pass: 5156.2
Resetting Diis
Total DFT energy = -1037.576375764805
One electron energy = -1967.662906929823
Coulomb energy = 726.733983173502
Exchange-Corr. energy = -74.216964841872
Nuclear repulsion energy = 277.569512833389
Numeric. integr. density = 56.999975619255
Total iterative time = 60.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000000 0.000015 0.000043
2 C -2.451880 -0.305529 -0.429138 -0.000027 -0.000088 0.000019
3 C -1.292302 1.769152 1.139953 -0.000134 0.000188 -0.000117
4 H -1.772569 3.621291 0.361861 -0.000016 -0.000043 -0.000013
5 H -2.087589 1.666322 3.043502 0.000016 0.000001 0.000008
6 C 1.546226 1.546258 1.228296 -0.000329 0.000990 -0.000407
7 Cl 2.559812 -1.156058 2.918963 0.000493 -0.001490 0.000823
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 5653.0 date: Mon Oct 9 13:53:16 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5258.2
Time prior to 1st pass: 5258.3
Resetting Diis
Total DFT energy = -1037.576379472034
One electron energy = -1967.653864151080
Coulomb energy = 726.729542254894
Exchange-Corr. energy = -74.217526990015
Nuclear repulsion energy = 277.565469414167
Numeric. integr. density = 56.999975857596
Total iterative time = 56.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000032 0.000027 0.000054
2 C -2.451880 -0.305529 -0.429138 -0.000019 -0.000060 -0.000023
3 C -1.292302 1.769152 1.139953 -0.000075 0.000151 -0.000087
4 H -1.772569 3.621291 0.361861 -0.000002 -0.000037 0.000002
5 H -2.087589 1.666322 3.043502 0.000009 -0.000000 0.000021
6 C 1.546226 1.546258 1.228296 -0.000249 0.000485 -0.000514
7 Cl 2.559812 -1.146058 2.928963 0.000347 -0.000834 0.000771
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 5756.0 date: Mon Oct 9 13:54:59 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5353.8
Time prior to 1st pass: 5353.8
Resetting Diis
Total DFT energy = -1037.576380102975
One electron energy = -1968.159294863690
Coulomb energy = 726.981169602922
Exchange-Corr. energy = -74.219680670321
Nuclear repulsion energy = 277.821425828115
Numeric. integr. density = 56.999976555905
Total iterative time = 45.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000031 -0.000025 0.000055
2 C -2.451880 -0.305529 -0.429138 -0.000026 -0.000018 -0.000005
3 C -1.292302 1.769152 1.139953 0.000070 -0.000076 0.000090
4 H -1.772569 3.621291 0.361861 0.000026 -0.000006 -0.000018
5 H -2.087589 1.666322 3.043502 -0.000015 0.000025 -0.000015
6 C 1.546226 1.546258 1.228296 0.000185 -0.000378 0.000377
7 Cl 2.559812 -1.146058 2.908963 -0.000299 0.000753 -0.000695
8 H -1.686887 -2.169981 0.131687 0.000000 0.000000 0.000000
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 5847.1 date: Mon Oct 9 13:56:30 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5435.1
Time prior to 1st pass: 5435.1
Resetting Diis
Total DFT energy = -1037.576380018756
One electron energy = -1967.910360361204
Coulomb energy = 726.856986259572
Exchange-Corr. energy = -74.218025118325
Nuclear repulsion energy = 277.695019201201
Numeric. integr. density = 56.999975158808
Total iterative time = 55.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000033 -0.000033 0.000114
2 C -2.451880 -0.305529 -0.429138 -0.000597 0.000713 -0.000216
3 C -1.292302 1.769152 1.139953 -0.000080 -0.000106 -0.000042
4 H -1.772569 3.621291 0.361861 0.000015 -0.000035 -0.000013
5 H -2.087589 1.666322 3.043502 0.000007 0.000030 0.000013
6 C 1.546226 1.546258 1.228296 0.000009 0.000045 -0.000009
7 Cl 2.559812 -1.146058 2.918963 0.000053 -0.000027 0.000044
8 H -1.676887 -2.169981 0.131687 0.000721 -0.000823 0.000233
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 5949.2 date: Mon Oct 9 13:58:12 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5530.4
Time prior to 1st pass: 5530.4
Resetting Diis
Total DFT energy = -1037.576380029073
One electron energy = -1967.903605785159
Coulomb energy = 726.854543086683
Exchange-Corr. energy = -74.219206964996
Nuclear repulsion energy = 277.691889634398
Numeric. integr. density = 56.999977284873
Total iterative time = 61.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000033 0.000036 0.000012
2 C -2.451880 -0.305529 -0.429138 0.000539 -0.000802 0.000164
3 C -1.292302 1.769152 1.139953 0.000061 0.000180 0.000042
4 H -1.772569 3.621291 0.361861 0.000009 -0.000002 -0.000004
5 H -2.087589 1.666322 3.043502 -0.000016 -0.000004 0.000000
6 C 1.546226 1.546258 1.228296 -0.000078 0.000062 -0.000153
7 Cl 2.559812 -1.146058 2.918963 0.000005 -0.000075 0.000052
8 H -1.696887 -2.169981 0.131687 -0.000717 0.000844 -0.000266
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 6058.7 date: Mon Oct 9 14:00:02 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5632.2
Time prior to 1st pass: 5632.2
Resetting Diis
Total DFT energy = -1037.576370892086
One electron energy = -1967.952154310780
Coulomb energy = 726.878024790864
Exchange-Corr. energy = -74.220309947267
Nuclear repulsion energy = 277.718068575097
Numeric. integr. density = 56.999976116383
Total iterative time = 70.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000055 -0.000037 0.000163
2 C -2.451880 -0.305529 -0.429138 0.000811 -0.002270 0.000448
3 C -1.292302 1.769152 1.139953 0.000061 -0.000197 0.000086
4 H -1.772569 3.621291 0.361861 -0.000015 -0.000041 -0.000042
5 H -2.087589 1.666322 3.043502 -0.000006 0.000018 0.000001
6 C 1.546226 1.546258 1.228296 0.000040 0.000087 -0.000173
7 Cl 2.559812 -1.146058 2.918963 -0.000006 -0.000084 0.000064
8 H -1.686887 -2.159981 0.131687 -0.000845 0.002545 -0.000623
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 6174.1 date: Mon Oct 9 14:01:57 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5742.1
Time prior to 1st pass: 5742.2
Resetting Diis
Total DFT energy = -1037.576371202379
One electron energy = -1967.862051010676
Coulomb energy = 726.833630981345
Exchange-Corr. energy = -74.216938448302
Nuclear repulsion energy = 277.668987275254
Numeric. integr. density = 56.999976321232
Total iterative time = 73.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000011 0.000039 -0.000035
2 C -2.451880 -0.305529 -0.429138 -0.000828 0.002125 -0.000479
3 C -1.292302 1.769152 1.139953 -0.000079 0.000268 -0.000083
4 H -1.772569 3.621291 0.361861 0.000038 0.000003 0.000025
5 H -2.087589 1.666322 3.043502 -0.000003 0.000008 0.000013
6 C 1.546226 1.546258 1.228296 -0.000109 0.000021 0.000010
7 Cl 2.559812 -1.146058 2.918963 0.000062 -0.000019 0.000031
8 H -1.686887 -2.179981 0.131687 0.000814 -0.002468 0.000569
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 6296.6 date: Mon Oct 9 14:04:00 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5857.2
Time prior to 1st pass: 5857.2
Resetting Diis
Total DFT energy = -1037.576380522238
One electron energy = -1967.894349238815
Coulomb energy = 726.849030821892
Exchange-Corr. energy = -74.218039341119
Nuclear repulsion energy = 277.686977235804
Numeric. integr. density = 56.999975475628
Total iterative time = 61.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000056 0.000202 -0.000206
2 C -2.451880 -0.305529 -0.429138 -0.000275 0.000531 -0.000465
3 C -1.292302 1.769152 1.139953 -0.000019 -0.000136 0.000031
4 H -1.772569 3.621291 0.361861 -0.000008 -0.000042 -0.000013
5 H -2.087589 1.666322 3.043502 0.000003 0.000028 0.000011
6 C 1.546226 1.546258 1.228296 0.000003 0.000067 -0.000056
7 Cl 2.559812 -1.146058 2.918963 0.000043 -0.000052 0.000043
8 H -1.686887 -2.169981 0.141687 0.000248 -0.000588 0.000632
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 6405.8 date: Mon Oct 9 14:05:49 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5959.1
Time prior to 1st pass: 5959.1
Resetting Diis
Total DFT energy = -1037.576380001801
One electron energy = -1967.919599950460
Coulomb energy = 726.862470986273
Exchange-Corr. energy = -74.219192981802
Nuclear repulsion energy = 277.699941944188
Numeric. integr. density = 56.999977038456
Total iterative time = 42.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000006 -0.000203 0.000326
2 C -2.451880 -0.305529 -0.429138 0.000226 -0.000604 0.000430
3 C -1.292302 1.769152 1.139953 -0.000009 0.000205 -0.000035
4 H -1.772569 3.621291 0.361861 0.000033 0.000000 -0.000003
5 H -2.087589 1.666322 3.043502 -0.000009 -0.000001 -0.000004
6 C 1.546226 1.546258 1.228296 -0.000066 0.000038 -0.000097
7 Cl 2.559812 -1.146058 2.918963 0.000011 -0.000042 0.000046
8 H -1.686887 -2.169981 0.121687 -0.000247 0.000604 -0.000663
9 H -4.507770 -0.483187 -0.319003 0.000000 0.000000 0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 6494.6 date: Mon Oct 9 14:07:18 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6039.1
Time prior to 1st pass: 6039.1
Resetting Diis
Total DFT energy = -1037.576366280578
One electron energy = -1967.958089681191
Coulomb energy = 726.881114477143
Exchange-Corr. energy = -74.220539003719
Nuclear repulsion energy = 277.721147927189
Numeric. integr. density = 56.999976135830
Total iterative time = 67.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000068 0.000010 0.000125
2 C -2.451880 -0.305529 -0.429138 -0.003136 -0.000247 0.000104
3 C -1.292302 1.769152 1.139953 -0.000128 0.000033 -0.000036
4 H -1.772569 3.621291 0.361861 0.000017 -0.000017 -0.000008
5 H -2.087589 1.666322 3.043502 0.000002 0.000012 0.000008
6 C 1.546226 1.546258 1.228296 0.000032 0.000064 -0.000083
7 Cl 2.559812 -1.146058 2.918963 0.000026 -0.000064 0.000052
8 H -1.686887 -2.169981 0.131687 -0.000158 -0.000006 -0.000014
9 H -4.497770 -0.483187 -0.319003 0.003425 0.000219 -0.000163
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 6608.2 date: Mon Oct 9 14:09:11 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6144.5
Time prior to 1st pass: 6144.5
Resetting Diis
Total DFT energy = -1037.576367549046
One electron energy = -1967.856206678398
Coulomb energy = 726.830582327501
Exchange-Corr. energy = -74.216713353254
Nuclear repulsion energy = 277.665970155105
Numeric. integr. density = 56.999976232116
Total iterative time = 71.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000002 -0.000008 0.000004
2 C -2.451880 -0.305529 -0.429138 0.002980 0.000156 -0.000154
3 C -1.292302 1.769152 1.139953 0.000112 0.000041 0.000040
4 H -1.772569 3.621291 0.361861 0.000006 -0.000021 -0.000010
5 H -2.087589 1.666322 3.043502 -0.000011 0.000014 0.000006
6 C 1.546226 1.546258 1.228296 -0.000101 0.000043 -0.000081
7 Cl 2.559812 -1.146058 2.918963 0.000030 -0.000039 0.000042
8 H -1.686887 -2.169981 0.131687 0.000161 0.000020 -0.000016
9 H -4.517770 -0.483187 -0.319003 -0.003240 -0.000219 0.000133
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 6728.6 date: Mon Oct 9 14:11:12 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6256.0
Time prior to 1st pass: 6256.1
Resetting Diis
Total DFT energy = -1037.576381429908
One electron energy = -1967.914985273815
Coulomb energy = 726.859668408016
Exchange-Corr. energy = -74.218867003207
Nuclear repulsion energy = 277.697802439097
Numeric. integr. density = 56.999976157026
Total iterative time = 55.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000094 -0.000014 0.000171
2 C -2.451880 -0.305529 -0.429138 -0.000206 -0.000412 -0.000153
3 C -1.292302 1.769152 1.139953 -0.000225 0.000045 0.000035
4 H -1.772569 3.621291 0.361861 0.000008 -0.000019 -0.000008
5 H -2.087589 1.666322 3.043502 -0.000001 0.000019 0.000011
6 C 1.546226 1.546258 1.228296 -0.000009 0.000026 -0.000141
7 Cl 2.559812 -1.146058 2.918963 0.000015 -0.000071 0.000053
8 H -1.686887 -2.169981 0.131687 0.000267 -0.000022 -0.000011
9 H -4.507770 -0.473187 -0.319003 0.000262 0.000430 -0.000000
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 6832.7 date: Mon Oct 9 14:12:56 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6350.9
Time prior to 1st pass: 6350.9
Resetting Diis
Total DFT energy = -1037.576381358032
One electron energy = -1967.898924571108
Coulomb energy = 726.851839023060
Exchange-Corr. energy = -74.218362267803
Nuclear repulsion energy = 277.689066457820
Numeric. integr. density = 56.999976345147
Total iterative time = 58.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000028 0.000016 -0.000043
2 C -2.451880 -0.305529 -0.429138 0.000165 0.000332 0.000097
3 C -1.292302 1.769152 1.139953 0.000205 0.000029 -0.000032
4 H -1.772569 3.621291 0.361861 0.000015 -0.000019 -0.000009
5 H -2.087589 1.666322 3.043502 -0.000008 0.000007 0.000003
6 C 1.546226 1.546258 1.228296 -0.000060 0.000081 -0.000023
7 Cl 2.559812 -1.146058 2.918963 0.000041 -0.000032 0.000041
8 H -1.686887 -2.169981 0.131687 -0.000263 0.000036 -0.000019
9 H -4.507770 -0.493187 -0.319003 -0.000188 -0.000441 -0.000022
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 6940.4 date: Mon Oct 9 14:14:43 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6450.6
Time prior to 1st pass: 6450.6
Resetting Diis
Total DFT energy = -1037.576381116434
One electron energy = -1967.899163927412
Coulomb energy = 726.852066548900
Exchange-Corr. energy = -74.218484333129
Nuclear repulsion energy = 277.689200595207
Numeric. integr. density = 56.999976311692
Total iterative time = 35.9s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000236 0.000045 -0.000138
2 C -2.451880 -0.305529 -0.429138 0.000130 -0.000086 -0.000380
3 C -1.292302 1.769152 1.139953 -0.000150 0.000074 0.000033
4 H -1.772569 3.621291 0.361861 0.000011 -0.000019 -0.000008
5 H -2.087589 1.666322 3.043502 -0.000008 0.000013 0.000010
6 C 1.546226 1.546258 1.228296 -0.000042 0.000001 -0.000104
7 Cl 2.559812 -1.146058 2.918963 0.000031 -0.000051 0.000050
8 H -1.686887 -2.169981 0.131687 -0.000092 0.000007 0.000011
9 H -4.507770 -0.483187 -0.309003 -0.000119 0.000007 0.000502
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 7024.9 date: Mon Oct 9 14:16:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6527.3
Time prior to 1st pass: 6527.3
Resetting Diis
Total DFT energy = -1037.576380751261
One electron energy = -1967.914763305691
Coulomb energy = 726.859431341077
Exchange-Corr. energy = -74.218745082497
Nuclear repulsion energy = 277.697696295850
Numeric. integr. density = 56.999976128992
Total iterative time = 33.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000292 -0.000043 0.000207
2 C -2.451880 -0.305529 -0.429138 -0.000166 0.000007 0.000377
3 C -1.292302 1.769152 1.139953 0.000150 0.000006 -0.000012
4 H -1.772569 3.621291 0.361861 0.000007 -0.000011 -0.000015
5 H -2.087589 1.666322 3.043502 0.000001 0.000013 -0.000007
6 C 1.546226 1.546258 1.228296 -0.000002 0.000073 -0.000028
7 Cl 2.559812 -1.146058 2.918963 0.000005 -0.000011 0.000020
8 H -1.686887 -2.169981 0.131687 0.000103 -0.000003 -0.000035
9 H -4.507770 -0.483187 -0.329003 0.000159 -0.000014 -0.000527
10 H 2.557424 3.157341 2.035603 0.000000 0.000000 0.000000
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 7103.3 date: Mon Oct 9 14:17:26 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6597.7
Time prior to 1st pass: 6597.7
Resetting Diis
Total DFT energy = -1037.576377737390
One electron energy = -1967.881946307855
Coulomb energy = 726.843462204836
Exchange-Corr. energy = -74.217649180789
Nuclear repulsion energy = 277.679755546419
Numeric. integr. density = 56.999976188412
Total iterative time = 53.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000050 -0.000011 0.000088
2 C -2.451880 -0.305529 -0.429138 -0.000062 0.000031 -0.000017
3 C -1.292302 1.769152 1.139953 -0.000114 -0.000190 -0.000139
4 H -1.772569 3.621291 0.361861 0.000019 -0.000022 -0.000006
5 H -2.087589 1.666322 3.043502 -0.000003 0.000012 0.000008
6 C 1.546226 1.546258 1.228296 -0.001094 -0.000882 -0.000636
7 Cl 2.559812 -1.146058 2.918963 0.000079 -0.000014 0.000079
8 H -1.686887 -2.169981 0.131687 0.000002 -0.000009 -0.000025
9 H -4.507770 -0.483187 -0.319003 0.000032 -0.000034 -0.000032
10 H 2.567424 3.157341 2.035603 0.001158 0.001056 0.000620
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 7205.1 date: Mon Oct 9 14:19:08 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6690.4
Time prior to 1st pass: 6690.4
Resetting Diis
Total DFT energy = -1037.576378009540
One electron energy = -1967.932065790036
Coulomb energy = 726.868093141466
Exchange-Corr. energy = -74.219586016054
Nuclear repulsion energy = 277.707180655083
Numeric. integr. density = 56.999976311913
Total iterative time = 58.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000015 0.000013 0.000043
2 C -2.451880 -0.305529 -0.429138 0.000012 -0.000111 -0.000040
3 C -1.292302 1.769152 1.139953 0.000097 0.000265 0.000143
4 H -1.772569 3.621291 0.361861 0.000004 -0.000016 -0.000011
5 H -2.087589 1.666322 3.043502 -0.000006 0.000014 0.000006
6 C 1.546226 1.546258 1.228296 0.001026 0.001007 0.000482
7 Cl 2.559812 -1.146058 2.918963 -0.000023 -0.000091 0.000014
8 H -1.686887 -2.169981 0.131687 0.000001 0.000023 -0.000005
9 H -4.507770 -0.483187 -0.319003 0.000053 0.000025 0.000009
10 H 2.547424 3.157341 2.035603 -0.001133 -0.001091 -0.000576
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 7311.8 date: Mon Oct 9 14:20:55 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6790.6
Time prior to 1st pass: 6790.7
Resetting Diis
Total DFT energy = -1037.576372530788
One electron energy = -1967.863494165112
Coulomb energy = 726.834085616140
Exchange-Corr. energy = -74.217096724105
Nuclear repulsion energy = 277.670132742288
Numeric. integr. density = 56.999976239782
Total iterative time = 58.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000039 -0.000003 0.000063
2 C -2.451880 -0.305529 -0.429138 0.000036 -0.000012 -0.000015
3 C -1.292302 1.769152 1.139953 -0.000039 0.000080 0.000003
4 H -1.772569 3.621291 0.361861 0.000013 -0.000014 -0.000005
5 H -2.087589 1.666322 3.043502 -0.000001 0.000016 0.000004
6 C 1.546226 1.546258 1.228296 -0.001029 -0.001944 -0.000962
7 Cl 2.559812 -1.146058 2.918963 0.000001 -0.000310 0.000063
8 H -1.686887 -2.169981 0.131687 -0.000009 0.000001 -0.000022
9 H -4.507770 -0.483187 -0.319003 0.000037 -0.000003 -0.000007
10 H 2.557424 3.167341 2.035603 0.001065 0.002212 0.000907
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 7416.9 date: Mon Oct 9 14:22:40 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6888.5
Time prior to 1st pass: 6888.6
Resetting Diis
Total DFT energy = -1037.576372166522
One electron energy = -1967.950684996901
Coulomb energy = 726.877546280969
Exchange-Corr. energy = -74.220146490764
Nuclear repulsion energy = 277.716913040174
Numeric. integr. density = 56.999976175705
Total iterative time = 58.8s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000027 0.000005 0.000067
2 C -2.451880 -0.305529 -0.429138 -0.000088 -0.000069 -0.000042
3 C -1.292302 1.769152 1.139953 0.000019 -0.000008 -0.000001
4 H -1.772569 3.621291 0.361861 0.000010 -0.000023 -0.000012
5 H -2.087589 1.666322 3.043502 -0.000008 0.000010 0.000010
6 C 1.546226 1.546258 1.228296 0.000998 0.002092 0.000828
7 Cl 2.559812 -1.146058 2.918963 0.000055 0.000209 0.000031
8 H -1.686887 -2.169981 0.131687 0.000011 0.000013 -0.000008
9 H -4.507770 -0.483187 -0.319003 0.000047 -0.000007 -0.000016
10 H 2.557424 3.147341 2.035603 -0.001073 -0.002270 -0.000881
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 7524.1 date: Mon Oct 9 14:24:27 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6988.6
Time prior to 1st pass: 6988.6
Resetting Diis
Total DFT energy = -1037.576378582440
One electron energy = -1967.892669380434
Coulomb energy = 726.848762550454
Exchange-Corr. energy = -74.217978573800
Nuclear repulsion energy = 277.685506821339
Numeric. integr. density = 56.999976108517
Total iterative time = 35.0s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000032 0.000007 0.000108
2 C -2.451880 -0.305529 -0.429138 -0.000022 -0.000048 -0.000051
3 C -1.292302 1.769152 1.139953 -0.000020 0.000053 -0.000028
4 H -1.772569 3.621291 0.361861 0.000009 -0.000024 -0.000003
5 H -2.087589 1.666322 3.043502 -0.000005 0.000016 0.000019
6 C 1.546226 1.546258 1.228296 -0.000555 -0.000827 -0.000844
7 Cl 2.559812 -1.146058 2.918963 0.000078 0.000145 0.000041
8 H -1.686887 -2.169981 0.131687 -0.000008 0.000018 -0.000020
9 H -4.507770 -0.483187 -0.319003 0.000056 -0.000005 -0.000011
10 H 2.557424 3.157341 2.045603 0.000610 0.000889 0.000942
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 7609.3 date: Mon Oct 9 14:25:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7066.1
Time prior to 1st pass: 7066.1
Resetting Diis
Total DFT energy = -1037.576378848713
One electron energy = -1967.921258791001
Coulomb energy = 726.862737986399
Exchange-Corr. energy = -74.219253102176
Nuclear repulsion energy = 277.701395058066
Numeric. integr. density = 56.999976317423
Total iterative time = 34.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000030 -0.000005 -0.000001
2 C -2.451880 -0.305529 -0.429138 -0.000028 -0.000035 0.000017
3 C -1.292302 1.769152 1.139953 -0.000003 0.000022 0.000032
4 H -1.772569 3.621291 0.361861 0.000011 -0.000006 -0.000018
5 H -2.087589 1.666322 3.043502 -0.000004 0.000011 -0.000008
6 C 1.546226 1.546258 1.228296 0.000506 0.000916 0.000697
7 Cl 2.559812 -1.146058 2.918963 -0.000031 -0.000232 0.000042
8 H -1.686887 -2.169981 0.131687 0.000014 -0.000005 -0.000008
9 H -4.507770 -0.483187 -0.319003 0.000018 -0.000003 -0.000013
10 H 2.557424 3.157341 2.025603 -0.000590 -0.000914 -0.000886
11 H 2.323378 1.289839 -0.697535 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 7690.3 date: Mon Oct 9 14:27:13 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7136.8
Time prior to 1st pass: 7136.8
Resetting Diis
Total DFT energy = -1037.576378973168
One electron energy = -1967.878674255350
Coulomb energy = 726.842726663987
Exchange-Corr. energy = -74.217943555441
Nuclear repulsion energy = 277.677512173635
Numeric. integr. density = 56.999977234879
Total iterative time = 28.2s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000053 -0.000008 0.000129
2 C -2.451880 -0.305529 -0.429138 0.000025 0.000037 -0.000070
3 C -1.292302 1.769152 1.139953 -0.000230 0.000017 0.000243
4 H -1.772569 3.621291 0.361861 0.000033 -0.000023 -0.000011
5 H -2.087589 1.666322 3.043502 -0.000060 0.000013 0.000011
6 C 1.546226 1.546258 1.228296 -0.000702 0.000259 0.000697
7 Cl 2.559812 -1.146058 2.918963 0.000061 -0.000097 0.000005
8 H -1.686887 -2.169981 0.131687 -0.000010 -0.000007 -0.000018
9 H -4.507770 -0.483187 -0.319003 0.000054 -0.000020 -0.000008
10 H 2.557424 3.157341 2.035603 0.000052 -0.000030 -0.000077
11 H 2.333378 1.289839 -0.697535 0.000830 -0.000141 -0.000899
atom: 11 xyz: 1(-) wall time: 7766.2 date: Mon Oct 9 14:28:29 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7203.1
Time prior to 1st pass: 7203.1
Resetting Diis
Total DFT energy = -1037.576379346321
One electron energy = -1967.936002558957
Coulomb energy = 726.869519908861
Exchange-Corr. energy = -74.219316723432
Nuclear repulsion energy = 277.709420027207
Numeric. integr. density = 56.999975281954
Total iterative time = 44.4s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000025 0.000010 0.000059
2 C -2.451880 -0.305529 -0.429138 -0.000074 -0.000116 -0.000048
3 C -1.292302 1.769152 1.139953 0.000201 0.000050 -0.000253
4 H -1.772569 3.621291 0.361861 -0.000006 -0.000025 -0.000000
5 H -2.087589 1.666322 3.043502 0.000048 0.000014 0.000015
6 C 1.546226 1.546258 1.228296 0.000602 -0.000106 -0.000910
7 Cl 2.559812 -1.146058 2.918963 0.000017 -0.000053 0.000118
8 H -1.686887 -2.169981 0.131687 0.000005 0.000028 -0.000015
9 H -4.507770 -0.483187 -0.319003 0.000055 0.000007 -0.000013
10 H 2.557424 3.157341 2.035603 -0.000016 0.000028 0.000147
11 H 2.313378 1.289839 -0.697535 -0.000807 0.000165 0.000900
atom: 11 xyz: 2(+) wall time: 7860.1 date: Mon Oct 9 14:30:03 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7287.8
Time prior to 1st pass: 7287.8
Resetting Diis
Total DFT energy = -1037.576380571311
One electron energy = -1967.897644034196
Coulomb energy = 726.851321268695
Exchange-Corr. energy = -74.218731842913
Nuclear repulsion energy = 277.688674037104
Numeric. integr. density = 56.999976419602
Total iterative time = 36.1s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000012 0.000006 0.000041
2 C -2.451880 -0.305529 -0.429138 -0.000025 -0.000065 0.000019
3 C -1.292302 1.769152 1.139953 -0.000032 0.000041 -0.000050
4 H -1.772569 3.621291 0.361861 0.000012 -0.000011 -0.000011
5 H -2.087589 1.666322 3.043502 0.000005 0.000024 0.000009
6 C 1.546226 1.546258 1.228296 0.000093 -0.000293 -0.000305
7 Cl 2.559812 -1.146058 2.918963 0.000007 -0.000153 0.000273
8 H -1.686887 -2.169981 0.131687 -0.000008 0.000014 -0.000019
9 H -4.507770 -0.483187 -0.319003 0.000033 0.000004 -0.000008
10 H 2.557424 3.157341 2.035603 0.000067 -0.000042 -0.000211
11 H 2.323378 1.299839 -0.697535 -0.000139 0.000475 0.000262
atom: 11 xyz: 2(-) wall time: 7944.9 date: Mon Oct 9 14:31:28 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7365.3
Time prior to 1st pass: 7365.3
Resetting Diis
Total DFT energy = -1037.576381211920
One electron energy = -1967.916242794420
Coulomb energy = 726.860158275789
Exchange-Corr. energy = -74.218497424421
Nuclear repulsion energy = 277.698200731132
Numeric. integr. density = 56.999976032437
Total iterative time = 36.6s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000056 -0.000004 0.000098
2 C -2.451880 -0.305529 -0.429138 -0.000025 -0.000016 -0.000087
3 C -1.292302 1.769152 1.139953 0.000009 0.000031 0.000052
4 H -1.772569 3.621291 0.361861 0.000011 -0.000026 -0.000006
5 H -2.087589 1.666322 3.043502 -0.000015 0.000002 0.000007
6 C 1.546226 1.546258 1.228296 -0.000163 0.000407 0.000146
7 Cl 2.559812 -1.146058 2.918963 0.000050 0.000043 -0.000175
8 H -1.686887 -2.169981 0.131687 0.000010 -0.000000 -0.000012
9 H -4.507770 -0.483187 -0.319003 0.000054 -0.000015 -0.000014
10 H 2.557424 3.157341 2.035603 -0.000038 0.000029 0.000268
11 H 2.323378 1.279839 -0.697535 0.000163 -0.000452 -0.000276
atom: 11 xyz: 3(+) wall time: 8028.8 date: Mon Oct 9 14:32:52 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7440.5
Time prior to 1st pass: 7440.5
Resetting Diis
Total DFT energy = -1037.576370567500
One electron energy = -1967.942418138529
Coulomb energy = 726.873674981242
Exchange-Corr. energy = -74.220354269242
Nuclear repulsion energy = 277.712726859028
Numeric. integr. density = 56.999977047002
Total iterative time = 71.3s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 0.000004 0.000043 0.000054
2 C -2.451880 -0.305529 -0.429138 0.000018 -0.000118 0.000050
3 C -1.292302 1.769152 1.139953 -0.000097 0.000008 -0.000067
4 H -1.772569 3.621291 0.361861 0.000032 -0.000019 -0.000007
5 H -2.087589 1.666322 3.043502 0.000005 0.000008 0.000022
6 C 1.546226 1.546258 1.228296 0.000844 -0.000303 -0.002358
7 Cl 2.559812 -1.146058 2.918963 0.000026 0.000080 -0.000151
8 H -1.686887 -2.169981 0.131687 -0.000039 0.000052 -0.000027
9 H -4.507770 -0.483187 -0.319003 0.000036 0.000011 -0.000013
10 H 2.557424 3.157341 2.035603 0.000077 -0.000040 -0.000126
11 H 2.323378 1.289839 -0.687535 -0.000906 0.000278 0.002622
atom: 11 xyz: 3(-) wall time: 8146.9 date: Mon Oct 9 14:34:50 2017
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7550.8
Time prior to 1st pass: 7550.8
Resetting Diis
Total DFT energy = -1037.576370839763
One electron energy = -1967.871815412870
Coulomb energy = 726.837990137922
Exchange-Corr. energy = -74.216895603596
Nuclear repulsion energy = 277.674350038781
Numeric. integr. density = 56.999975428724
Total iterative time = 70.7s
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -1.703589 -0.018274 -3.668181 -0.000071 -0.000042 0.000076
2 C -2.451880 -0.305529 -0.429138 -0.000071 0.000040 -0.000109
3 C -1.292302 1.769152 1.139953 0.000079 0.000065 0.000073
4 H -1.772569 3.621291 0.361861 -0.000009 -0.000019 -0.000011
5 H -2.087589 1.666322 3.043502 -0.000014 0.000018 -0.000009
6 C 1.546226 1.546258 1.228296 -0.000877 0.000400 0.002118
7 Cl 2.559812 -1.146058 2.918963 0.000029 -0.000184 0.000246
8 H -1.686887 -2.169981 0.131687 0.000042 -0.000039 -0.000003
9 H -4.507770 -0.483187 -0.319003 0.000048 -0.000021 -0.000010
10 H 2.557424 3.157341 2.035603 -0.000049 0.000022 0.000181
11 H 2.323378 1.289839 -0.707535 0.000893 -0.000239 -0.002553
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.0336 0.0062 -0.0377 -0.0362 -0.0007 0.0233 0.0051 0.0025
2 0.0062 0.0256 -0.0130 -0.0091 -0.0211 0.0086 0.0059 0.0002
3 -0.0377 -0.0130 0.2066 0.0220 -0.0059 -0.1231 0.0036 -0.0021
4 -0.0362 -0.0091 0.0220 0.5183 0.0002 0.0180 -0.0738 -0.0291
5 -0.0007 -0.0211 -0.0059 0.0002 0.4409 0.0244 -0.0355 -0.1376
6 0.0233 0.0086 -0.1231 0.0180 0.0244 0.3109 -0.0158 -0.0535
7 0.0051 0.0059 0.0036 -0.0738 -0.0355 -0.0158 0.4531 -0.0303
8 0.0025 0.0002 -0.0021 -0.0291 -0.1376 -0.0535 -0.0303 0.5456
9 -0.0050 -0.0159 -0.0438 -0.0131 -0.0602 -0.0873 -0.0470 -0.0410
10 -0.0003 0.0003 0.0035 0.0020 -0.0127 0.0037 -0.0608 0.0559
11 0.0010 0.0017 -0.0040 0.0036 -0.0237 0.0110 0.0581 -0.2557
12 0.0005 -0.0014 -0.0010 0.0033 -0.0173 0.0058 -0.0210 0.0937
13 0.0005 -0.0023 -0.0082 0.0028 0.0017 -0.0069 -0.0796 -0.0046
14 -0.0019 -0.0020 -0.0015 0.0073 0.0006 -0.0246 -0.0065 -0.0489
15 -0.0013 -0.0027 0.0017 0.0044 0.0017 -0.0228 0.0931 0.0129
16 0.0041 0.0057 -0.0002 -0.0473 -0.0333 -0.0117 -0.1790 0.0165
17 0.0038 0.0023 0.0012 -0.0426 -0.0087 0.0013 0.0171 -0.0677
18 -0.0075 -0.0078 0.0010 -0.0289 0.0164 -0.0132 0.0179 -0.0072
19 -0.0006 -0.0011 0.0025 0.0014 0.0106 -0.0046 -0.0118 0.0286
20 -0.0033 -0.0014 0.0022 0.0001 0.0048 -0.0048 0.0126 -0.0151
21 -0.0001 0.0026 -0.0001 0.0003 -0.0021 -0.0009 -0.0072 0.0114
22 -0.0000 -0.0035 0.0051 -0.0568 0.0757 -0.0190 -0.0071 -0.0143
23 -0.0022 -0.0038 0.0099 0.0820 -0.2197 0.0464 0.0070 -0.0232
24 -0.0025 0.0203 -0.0266 -0.0251 0.0567 -0.0448 -0.0005 -0.0170
25 -0.0035 0.0009 0.0060 -0.3058 -0.0202 0.0129 -0.0120 -0.0004
26 -0.0061 -0.0015 0.0107 -0.0186 -0.0372 -0.0125 -0.0215 0.0008
27 0.0264 0.0044 -0.0173 0.0148 -0.0046 -0.0379 -0.0150 0.0034
28 -0.0017 -0.0012 0.0023 -0.0037 0.0071 0.0011 -0.0105 -0.0227
29 -0.0006 -0.0004 -0.0002 0.0062 0.0029 0.0014 -0.0029 0.0044
30 -0.0001 0.0006 0.0054 0.0003 -0.0006 -0.0034 -0.0008 0.0016
31 -0.0014 -0.0009 0.0035 0.0049 0.0076 -0.0011 -0.0215 -0.0016
32 0.0022 0.0005 -0.0029 0.0000 -0.0025 0.0053 -0.0021 0.0005
33 0.0038 0.0043 -0.0011 0.0045 -0.0079 0.0079 -0.0088 -0.0029
9 10 11 12 13 14 15 16
1 -0.0050 -0.0003 0.0010 0.0005 0.0005 -0.0019 -0.0013 0.0041
2 -0.0159 0.0003 0.0017 -0.0014 -0.0023 -0.0020 -0.0027 0.0057
3 -0.0438 0.0035 -0.0040 -0.0010 -0.0082 -0.0015 0.0017 -0.0002
4 -0.0131 0.0020 0.0036 0.0033 0.0028 0.0073 0.0044 -0.0473
5 -0.0602 -0.0127 -0.0237 -0.0173 0.0017 0.0006 0.0017 -0.0333
6 -0.0873 0.0037 0.0110 0.0058 -0.0069 -0.0246 -0.0228 -0.0117
7 -0.0470 -0.0608 0.0581 -0.0210 -0.0796 -0.0065 0.0931 -0.1790
8 -0.0410 0.0559 -0.2557 0.0937 -0.0046 -0.0489 0.0129 0.0165
9 0.5533 -0.0223 0.0925 -0.0848 0.0931 0.0140 -0.2733 0.0084
10 -0.0223 0.0680 -0.0597 0.0283 0.0020 -0.0117 0.0036 -0.0097
11 0.0925 -0.0597 0.2830 -0.0979 -0.0001 -0.0002 0.0005 0.0011
12 -0.0848 0.0283 -0.0979 0.0908 -0.0075 0.0250 -0.0091 0.0003
13 0.0931 0.0020 -0.0001 -0.0075 0.0948 0.0071 -0.1007 -0.0177
14 0.0140 -0.0117 -0.0002 0.0250 0.0071 0.0490 -0.0126 0.0030
15 -0.2733 0.0036 0.0005 -0.0091 -0.1007 -0.0126 0.2981 -0.0007
16 0.0084 -0.0097 0.0011 0.0003 -0.0177 0.0030 -0.0007 0.4453
17 -0.0048 0.0262 -0.0036 -0.0000 -0.0013 -0.0033 0.0011 0.0551
18 -0.0493 -0.0154 0.0022 -0.0018 0.0278 -0.0001 -0.0003 -0.0129
19 -0.0159 -0.0065 -0.0013 -0.0008 0.0019 0.0002 -0.0010 -0.0404
20 0.0118 0.0027 0.0024 0.0004 -0.0021 0.0012 -0.0001 0.0301
21 -0.0089 -0.0014 -0.0016 0.0010 0.0012 -0.0013 0.0018 -0.0217
22 -0.0042 0.0003 -0.0016 -0.0004 0.0011 0.0017 0.0007 0.0043
23 0.0085 -0.0027 -0.0022 -0.0033 -0.0001 0.0005 -0.0006 0.0075
24 0.0033 -0.0020 -0.0021 -0.0005 0.0006 0.0015 0.0007 0.0035
25 -0.0038 0.0006 0.0002 0.0001 0.0006 -0.0001 0.0001 0.0067
26 0.0033 -0.0003 -0.0000 0.0001 0.0003 0.0006 0.0004 0.0025
27 0.0023 0.0002 -0.0004 0.0004 -0.0005 -0.0000 0.0008 -0.0020
28 -0.0141 0.0007 -0.0003 0.0003 0.0002 -0.0001 0.0001 -0.1060
29 0.0002 0.0001 0.0004 0.0003 0.0004 0.0003 -0.0003 -0.1013
30 -0.0030 -0.0001 -0.0009 0.0008 -0.0001 0.0003 0.0014 -0.0530
31 0.0248 0.0020 0.0001 -0.0005 -0.0054 -0.0001 -0.0002 -0.0652
32 -0.0051 0.0000 0.0008 -0.0003 0.0010 0.0011 0.0001 0.0128
33 -0.0070 0.0021 0.0000 0.0002 0.0009 -0.0005 0.0016 0.0860
17 18 19 20 21 22 23 24
1 0.0038 -0.0075 -0.0006 -0.0033 -0.0001 -0.0000 -0.0022 -0.0025
2 0.0023 -0.0078 -0.0011 -0.0014 0.0026 -0.0035 -0.0038 0.0203
3 0.0012 0.0010 0.0025 0.0022 -0.0001 0.0051 0.0099 -0.0266
4 -0.0426 -0.0289 0.0014 0.0001 0.0003 -0.0568 0.0820 -0.0251
5 -0.0087 0.0164 0.0106 0.0048 -0.0021 0.0757 -0.2197 0.0567
6 0.0013 -0.0132 -0.0046 -0.0048 -0.0009 -0.0190 0.0464 -0.0448
7 0.0171 0.0179 -0.0118 0.0126 -0.0072 -0.0071 0.0070 -0.0005
8 -0.0677 -0.0072 0.0286 -0.0151 0.0114 -0.0143 -0.0232 -0.0170
9 -0.0048 -0.0493 -0.0159 0.0118 -0.0089 -0.0042 0.0085 0.0033
10 0.0262 -0.0154 -0.0065 0.0027 -0.0014 0.0003 -0.0027 -0.0020
11 -0.0036 0.0022 -0.0013 0.0024 -0.0016 -0.0016 -0.0022 -0.0021
12 -0.0000 -0.0018 -0.0008 0.0004 0.0010 -0.0004 -0.0033 -0.0005
13 -0.0013 0.0278 0.0019 -0.0021 0.0012 0.0011 -0.0001 0.0006
14 -0.0033 -0.0001 0.0002 0.0012 -0.0013 0.0017 0.0005 0.0015
15 0.0011 -0.0003 -0.0010 -0.0001 0.0018 0.0007 -0.0006 0.0007
16 0.0551 -0.0129 -0.0404 0.0301 -0.0217 0.0043 0.0075 0.0035
17 0.4089 0.0889 0.0192 -0.0948 0.0431 -0.0008 0.0033 0.0015
18 0.0889 0.4047 -0.0176 0.0335 -0.0446 0.0072 -0.0091 0.0021
19 0.0192 -0.0176 0.0480 -0.0474 0.0323 0.0024 -0.0034 0.0016
20 -0.0948 0.0335 -0.0474 0.1452 -0.0790 0.0024 -0.0032 -0.0005
21 0.0431 -0.0446 0.0323 -0.0790 0.0733 -0.0004 0.0016 -0.0001
22 -0.0008 0.0072 0.0024 0.0024 -0.0004 0.0719 -0.0832 0.0248
23 0.0033 -0.0091 -0.0034 -0.0032 0.0016 -0.0832 0.2507 -0.0596
24 0.0015 0.0021 0.0016 -0.0005 -0.0001 0.0248 -0.0596 0.0648
25 0.0010 -0.0001 -0.0002 -0.0012 0.0005 -0.0160 -0.0013 0.0001
26 -0.0027 -0.0059 -0.0013 -0.0019 0.0006 0.0265 -0.0029 0.0004
27 -0.0036 -0.0038 0.0013 -0.0020 0.0015 -0.0097 0.0005 0.0023
28 -0.0944 -0.0559 0.0051 0.0038 0.0032 0.0000 -0.0016 -0.0010
29 -0.2018 -0.0895 -0.0027 -0.0260 0.0016 -0.0010 -0.0006 -0.0007
30 -0.0872 -0.0771 0.0054 0.0188 -0.0001 -0.0011 0.0012 -0.0006
31 0.0183 0.0803 0.0022 -0.0022 -0.0057 -0.0008 -0.0017 -0.0002
32 -0.0350 -0.0225 -0.0022 -0.0098 0.0224 -0.0009 0.0007 -0.0004
33 -0.0351 -0.2238 -0.0002 0.0132 -0.0198 -0.0041 0.0045 -0.0012
25 26 27 28 29 30 31 32
1 -0.0035 -0.0061 0.0264 -0.0017 -0.0006 -0.0001 -0.0014 0.0022
2 0.0009 -0.0015 0.0044 -0.0012 -0.0004 0.0006 -0.0009 0.0005
3 0.0060 0.0107 -0.0173 0.0023 -0.0002 0.0054 0.0035 -0.0029
4 -0.3058 -0.0186 0.0148 -0.0037 0.0062 0.0003 0.0049 0.0000
5 -0.0202 -0.0372 -0.0046 0.0071 0.0029 -0.0006 0.0076 -0.0025
6 0.0129 -0.0125 -0.0379 0.0011 0.0014 -0.0034 -0.0011 0.0053
7 -0.0120 -0.0215 -0.0150 -0.0105 -0.0029 -0.0008 -0.0215 -0.0021
8 -0.0004 0.0008 0.0034 -0.0227 0.0044 0.0016 -0.0016 0.0005
9 -0.0038 0.0033 0.0023 -0.0141 0.0002 -0.0030 0.0248 -0.0051
10 0.0006 -0.0003 0.0002 0.0007 0.0001 -0.0001 0.0020 0.0000
11 0.0002 -0.0000 -0.0004 -0.0003 0.0004 -0.0009 0.0001 0.0008
12 0.0001 0.0001 0.0004 0.0003 0.0003 0.0008 -0.0005 -0.0003
13 0.0006 0.0003 -0.0005 0.0002 0.0004 -0.0001 -0.0054 0.0010
14 -0.0001 0.0006 -0.0000 -0.0001 0.0003 0.0003 -0.0001 0.0011
15 0.0001 0.0004 0.0008 0.0001 -0.0003 0.0014 -0.0002 0.0001
16 0.0067 0.0025 -0.0020 -0.1060 -0.1013 -0.0530 -0.0652 0.0128
17 0.0010 -0.0027 -0.0036 -0.0944 -0.2018 -0.0872 0.0183 -0.0350
18 -0.0001 -0.0059 -0.0038 -0.0559 -0.0895 -0.0771 0.0803 -0.0225
19 -0.0002 -0.0013 0.0013 0.0051 -0.0027 0.0054 0.0022 -0.0022
20 -0.0012 -0.0019 -0.0020 0.0038 -0.0260 0.0188 -0.0022 -0.0098
21 0.0005 0.0006 0.0015 0.0032 0.0016 -0.0001 -0.0057 0.0224
22 -0.0160 0.0265 -0.0097 0.0000 -0.0010 -0.0011 -0.0008 -0.0009
23 -0.0013 -0.0029 0.0005 -0.0016 -0.0006 0.0012 -0.0017 0.0007
24 0.0001 0.0004 0.0023 -0.0010 -0.0007 -0.0006 -0.0002 -0.0004
25 0.3333 0.0222 -0.0144 -0.0010 -0.0005 0.0019 -0.0001 -0.0010
26 0.0222 0.0436 0.0011 -0.0029 0.0002 -0.0001 -0.0013 0.0009
27 -0.0144 0.0011 0.0514 -0.0020 0.0004 0.0001 0.0002 0.0003
28 -0.0010 -0.0029 -0.0020 0.1145 0.1071 0.0599 0.0034 0.0052
29 -0.0005 0.0002 0.0004 0.1071 0.2241 0.0898 -0.0029 -0.0036
30 0.0019 -0.0001 0.0001 0.0599 0.0898 0.0914 -0.0112 -0.0240
31 -0.0001 -0.0013 0.0002 0.0034 -0.0029 -0.0112 0.0819 -0.0152
32 -0.0010 0.0009 0.0003 0.0052 -0.0036 -0.0240 -0.0152 0.0464
33 -0.0006 0.0016 -0.0001 0.0063 -0.0031 -0.0153 -0.0900 0.0264
33
1 0.0038
2 0.0043
3 -0.0011
4 0.0045
5 -0.0079
6 0.0079
7 -0.0088
8 -0.0029
9 -0.0070
10 0.0021
11 0.0000
12 0.0002
13 0.0009
14 -0.0005
15 0.0016
16 0.0860
17 -0.0351
18 -0.2238
19 -0.0002
20 0.0132
21 -0.0198
22 -0.0041
23 0.0045
24 -0.0012
25 -0.0006
26 0.0016
27 -0.0001
28 0.0063
29 -0.0031
30 -0.0153
31 -0.0900
32 0.0264
33 0.2588
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.2899 [ 1.3926]
d_dipole_x/ = 0.1913 [ 0.9187]
d_dipole_x/ = -0.2988 [ -1.4351]
d_dipole_x/ = -0.1536 [ -0.7376]
d_dipole_x/ = -0.8786 [ -4.2201]
d_dipole_x/ = -0.1073 [ -0.5153]
d_dipole_x/ = -0.1337 [ -0.6420]
d_dipole_x/ = -0.0577 [ -0.2773]
d_dipole_x/ = -0.0378 [ -0.1815]
d_dipole_x/ = 0.2624 [ 1.2605]
d_dipole_x/ = -0.3036 [ -1.4582]
d_dipole_x/ = -0.1995 [ -0.9581]
d_dipole_x/ = -0.0817 [ -0.3924]
d_dipole_x/ = 0.1766 [ 0.8481]
d_dipole_x/ = 0.1623 [ 0.7798]
d_dipole_x/ = -0.4904 [ -2.3555]
d_dipole_x/ = -0.3100 [ -1.4890]
d_dipole_x/ = 0.4413 [ 2.1195]
d_dipole_x/ = 0.1784 [ 0.8567]
d_dipole_x/ = 0.4099 [ 1.9686]
d_dipole_x/ = -0.2208 [ -1.0604]
d_dipole_x/ = 0.0292 [ 0.1402]
d_dipole_x/ = 0.3505 [ 1.6836]
d_dipole_x/ = 0.0934 [ 0.4487]
d_dipole_x/ = 0.3316 [ 1.5929]
d_dipole_x/ = 0.2844 [ 1.3662]
d_dipole_x/ = 0.2018 [ 0.9694]
d_dipole_x/ = 0.4300 [ 2.0653]
d_dipole_x/ = 0.0639 [ 0.3070]
d_dipole_x/ = 0.2079 [ 0.9984]
d_dipole_x/ = 0.4508 [ 2.1654]
d_dipole_x/ = -0.1821 [ -0.8748]
d_dipole_x/ = -0.1431 [ -0.6874]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0060 [ 0.0287]
d_dipole_y/ = 0.1396 [ 0.6706]
d_dipole_y/ = -0.0504 [ -0.2422]
d_dipole_y/ = -0.0895 [ -0.4301]
d_dipole_y/ = 0.0749 [ 0.3597]
d_dipole_y/ = 0.0926 [ 0.4448]
d_dipole_y/ = 0.0758 [ 0.3641]
d_dipole_y/ = -0.0655 [ -0.3145]
d_dipole_y/ = -0.0560 [ -0.2689]
d_dipole_y/ = -0.0068 [ -0.0327]
d_dipole_y/ = 0.1313 [ 0.6308]
d_dipole_y/ = 0.0491 [ 0.2359]
d_dipole_y/ = 0.0106 [ 0.0510]
d_dipole_y/ = 0.0517 [ 0.2485]
d_dipole_y/ = 0.0184 [ 0.0885]
d_dipole_y/ = -0.3368 [ -1.6178]
d_dipole_y/ = 0.1971 [ 0.9465]
d_dipole_y/ = 0.0166 [ 0.0799]
d_dipole_y/ = 0.0222 [ 0.1066]
d_dipole_y/ = 0.0566 [ 0.2717]
d_dipole_y/ = 0.0477 [ 0.2290]
d_dipole_y/ = 0.0762 [ 0.3661]
d_dipole_y/ = 0.1177 [ 0.5653]
d_dipole_y/ = 0.0102 [ 0.0492]
d_dipole_y/ = -0.0072 [ -0.0347]
d_dipole_y/ = 0.1187 [ 0.5701]
d_dipole_y/ = -0.0395 [ -0.1896]
d_dipole_y/ = 0.0981 [ 0.4710]
d_dipole_y/ = 0.1175 [ 0.5644]
d_dipole_y/ = -0.0528 [ -0.2535]
d_dipole_y/ = 0.0728 [ 0.3498]
d_dipole_y/ = 0.1296 [ 0.6223]
d_dipole_y/ = -0.0742 [ -0.3565]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.2254 [ 1.0826]
d_dipole_z/ = 0.2187 [ 1.0502]
d_dipole_z/ = -0.3372 [ -1.6196]
d_dipole_z/ = -0.1643 [ -0.7894]
d_dipole_z/ = -0.5838 [ -2.8041]
d_dipole_z/ = 0.2752 [ 1.3219]
d_dipole_z/ = -0.1044 [ -0.5014]
d_dipole_z/ = -0.2219 [ -1.0659]
d_dipole_z/ = -0.1245 [ -0.5982]
d_dipole_z/ = 0.2480 [ 1.1914]
d_dipole_z/ = -0.3480 [ -1.6717]
d_dipole_z/ = -0.2244 [ -1.0776]
d_dipole_z/ = -0.2451 [ -1.1771]
d_dipole_z/ = 0.2315 [ 1.1121]
d_dipole_z/ = 0.2926 [ 1.4056]
d_dipole_z/ = -0.6162 [ -2.9599]
d_dipole_z/ = -0.1862 [ -0.8942]
d_dipole_z/ = 0.5459 [ 2.6221]
d_dipole_z/ = 0.0836 [ 0.4017]
d_dipole_z/ = 0.4120 [ 1.9788]
d_dipole_z/ = -0.0649 [ -0.3117]
d_dipole_z/ = -0.0812 [ -0.3899]
d_dipole_z/ = 0.2254 [ 1.0825]
d_dipole_z/ = 0.2123 [ 1.0199]
d_dipole_z/ = 0.1745 [ 0.8383]
d_dipole_z/ = 0.2015 [ 0.9678]
d_dipole_z/ = 0.3090 [ 1.4842]
d_dipole_z/ = 0.3715 [ 1.7846]
d_dipole_z/ = 0.0530 [ 0.2545]
d_dipole_z/ = 0.4605 [ 2.2118]
d_dipole_z/ = 0.3501 [ 1.6817]
d_dipole_z/ = -0.3110 [ -1.4938]
d_dipole_z/ = -0.1198 [ -0.5755]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C3Cl2H6-77790.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C3Cl2H6-77790.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-C3Cl2H6-77790.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
Cl 1 -1.7035891D+00 -1.8274268D-02 -3.6681812D+00 3.4968850D+01
C 2 -2.4518800D+00 -3.0552936D-01 -4.2913760D-01 1.2000000D+01
C 3 -1.2923020D+00 1.7691521D+00 1.1399528D+00 1.2000000D+01
H 4 -1.7725690D+00 3.6212913D+00 3.6186054D-01 1.0078250D+00
H 5 -2.0875889D+00 1.6663221D+00 3.0435016D+00 1.0078250D+00
C 6 1.5462262D+00 1.5462578D+00 1.2282957D+00 1.2000000D+01
Cl 7 2.5598121D+00 -1.1460576D+00 2.9189634D+00 3.4968850D+01
H 8 -1.6868871D+00 -2.1699807D+00 1.3168696D-01 1.0078250D+00
H 9 -4.5077701D+00 -4.8318670D-01 -3.1900250D-01 1.0078250D+00
H 10 2.5574239D+00 3.1573413D+00 2.0356030D+00 1.0078250D+00
H 11 2.3233777D+00 1.2898389D+00 -6.9753505D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 9.61521D-01
2 1.78296D-01 7.31646D-01
3 -1.07821D+00 -3.72545D-01 5.90920D+00
4 -1.76635D+00 -4.46447D-01 1.07614D+00 4.31910D+01
5 -3.61245D-02 -1.02972D+00 -2.88864D-01 1.39804D-02 3.67403D+01
6 1.13663D+00 4.18216D-01 -6.00982D+00 1.49584D+00 2.03748D+00 2.59088D+01
7 2.48031D-01 2.86477D-01 1.78035D-01 -6.14917D+00 -2.96109D+00 -1.31465D+00 3.77584D+01
8 1.23105D-01 9.84835D-03 -1.02349D-01 -2.42509D+00 -1.14632D+01 -4.45568D+00 -2.52505D+00 4.54698D+01
9 -2.42118D-01 -7.75710D-01 -2.13845D+00 -1.09276D+00 -5.01338D+00 -7.27323D+00 -3.92051D+00 -3.41334D+00 4.61098D+01
10 -4.47229D-02 4.41592D-02 5.88705D-01 5.62130D-01 -3.66280D+00 1.07406D+00 -1.74730D+01 1.60794D+01 -6.42028D+00 6.74407D+01
11 1.76808D-01 2.84883D-01 -6.72197D-01 1.04025D+00 -6.80206D+00 3.15032D+00 1.67121D+01 -7.35237D+01 2.66020D+01 -5.91957D+01
12 8.91243D-02 -2.29034D-01 -1.68254D-01 9.58494D-01 -4.97548D+00 1.67785D+00 -6.03971D+00 2.69577D+01 -2.43749D+01 2.80528D+01
13 8.22903D-02 -3.91622D-01 -1.38263D+00 7.96919D-01 4.97226D-01 -1.98245D+00 -2.28967D+01 -1.31295D+00 2.67611D+01 2.01601D+00
14 -3.23589D-01 -3.40430D-01 -2.58570D-01 2.09278D+00 1.85210D-01 -7.06435D+00 -1.85588D+00 -1.40749D+01 4.03648D+00 -1.16174D+01
15 -2.26764D-01 -4.61873D-01 2.83188D-01 1.25276D+00 4.82717D-01 -6.56591D+00 2.67579D+01 3.71237D+00 -7.85812D+01 3.56660D+00
16 1.98548D-01 2.80462D-01 -1.16513D-02 -3.94549D+00 -2.77627D+00 -9.78686D-01 -1.49175D+01 1.37637D+00 6.97234D-01 -2.78464D+00
17 1.85940D-01 1.13532D-01 5.65062D-02 -3.54774D+00 -7.27800D-01 1.10727D-01 1.42582D+00 -5.64254D+00 -4.00458D-01 7.53553D+00
18 -3.65210D-01 -3.82388D-01 4.83204D-02 -2.40760D+00 1.36618D+00 -1.10030D+00 1.49507D+00 -6.00582D-01 -4.10524D+00 -4.43633D+00
19 -1.82775D-02 -3.28025D-02 7.26743D-02 6.67414D-02 5.15345D-01 -2.23130D-01 -5.74584D-01 1.39824D+00 -7.78480D-01 -1.08862D+00
20 -9.57346D-02 -4.13305D-02 6.26305D-02 6.79561D-03 2.35852D-01 -2.34116D-01 6.15008D-01 -7.37607D-01 5.77147D-01 4.53921D-01
21 -1.66335D-03 7.45685D-02 -2.59132D-03 1.66782D-02 -1.04157D-01 -4.48310D-02 -3.52342D-01 5.54654D-01 -4.33265D-01 -2.37914D-01
22 -3.17656D-03 -5.84161D-01 8.57834D-01 -1.63344D+01 2.17782D+01 -5.46282D+00 -2.03103D+00 -4.11005D+00 -1.20653D+00 3.13601D-01
23 -3.70595D-01 -6.41382D-01 1.66887D+00 2.35750D+01 -6.31888D+01 1.33364D+01 2.01578D+00 -6.68192D+00 2.43275D+00 -2.64044D+00
24 -4.17717D-01 3.41422D+00 -4.47663D+00 -7.20586D+00 1.63078D+01 -1.28740D+01 -1.52715D-01 -4.89830D+00 9.49446D-01 -2.03375D+00
25 -5.89877D-01 1.43345D-01 1.01546D+00 -8.79325D+01 -5.79782D+00 3.70856D+00 -3.44523D+00 -1.16129D-01 -1.08676D+00 5.79823D-01
26 -1.02950D+00 -2.48635D-01 1.80367D+00 -5.34659D+00 -1.06959D+01 -3.59359D+00 -6.18141D+00 2.38645D-01 9.60462D-01 -3.25200D-01
27 4.44286D+00 7.42583D-01 -2.90705D+00 4.25026D+00 -1.33544D+00 -1.08846D+01 -4.31327D+00 9.75043D-01 6.47811D-01 1.96041D-01
28 -2.94604D-01 -2.00747D-01 3.79068D-01 -1.06327D+00 2.05446D+00 3.21552D-01 -3.02909D+00 -6.54016D+00 -4.05651D+00 7.36550D-01
29 -1.00588D-01 -6.37537D-02 -2.88203D-02 1.78453D+00 8.22105D-01 3.88380D-01 -8.37987D-01 1.26785D+00 5.71142D-02 1.18757D-01
30 -1.95278D-02 9.95781D-02 9.13815D-01 9.01127D-02 -1.84084D-01 -9.68429D-01 -2.44390D-01 4.48072D-01 -8.65690D-01 -9.90344D-02
31 -2.40582D-01 -1.53871D-01 5.85876D-01 1.41993D+00 2.19962D+00 -3.16980D-01 -6.19642D+00 -4.73435D-01 7.13603D+00 1.97564D+00
32 3.69692D-01 9.02266D-02 -4.82714D-01 7.43372D-03 -7.06608D-01 1.52562D+00 -5.93912D-01 1.39499D-01 -1.45766D+00 2.52044D-02
33 6.34772D-01 7.18958D-01 -1.87027D-01 1.27984D+00 -2.27237D+00 2.28559D+00 -2.52512D+00 -8.22536D-01 -2.01808D+00 2.06608D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.80798D+02
12 -9.71270D+01 9.00697D+01
13 -1.04153D-01 -7.45173D+00 9.40813D+01
14 -2.16990D-01 2.47984D+01 7.04555D+00 4.86143D+01
15 4.85857D-01 -9.02541D+00 -9.99298D+01 -1.24929D+01 2.95824D+02
16 3.05005D-01 9.85764D-02 -5.08011D+00 8.59274D-01 -2.12627D-01 3.71082D+01
17 -1.03556D+00 -8.58960D-03 -3.68842D-01 -9.61503D-01 3.04574D-01 4.58827D+00 3.40740D+01
18 6.22878D-01 -5.19666D-01 8.00318D+00 -2.12513D-02 -7.82417D-02 -1.07134D+00 7.40999D+00 3.37251D+01
19 -2.11150D-01 -1.40505D-01 3.14361D-01 3.42366D-02 -1.75706D-01 -1.96994D+00 9.36053D-01 -8.61048D-01 1.37180D+00
20 4.06035D-01 7.35644D-02 -3.46250D-01 2.05431D-01 -1.31905D-02 1.46993D+00 -4.62701D+00 1.63607D+00 -1.35516D+00 4.15243D+00
21 -2.63598D-01 1.69402D-01 1.96266D-01 -2.16801D-01 3.09913D-01 -1.05824D+00 2.10607D+00 -2.17481D+00 9.24261D-01 -2.25879D+00
22 -1.62924D+00 -4.41579D-01 1.13703D+00 1.68717D+00 6.52617D-01 1.24133D+00 -2.39511D-01 2.05812D+00 4.04329D-01 4.01297D-01
23 -2.17704D+00 -3.28794D+00 -1.24365D-01 5.22680D-01 -5.70902D-01 2.14761D+00 9.52741D-01 -2.62480D+00 -5.75771D-01 -5.46636D-01
24 -2.12372D+00 -5.15893D-01 5.79763D-01 1.47360D+00 7.10291D-01 9.96865D-01 4.21100D-01 5.91991D-01 2.72407D-01 -7.82677D-02
25 1.58007D-01 9.77570D-02 6.33280D-01 -1.31231D-01 6.11384D-02 1.91786D+00 2.99815D-01 -3.66512D-02 -3.75223D-02 -2.07282D-01
26 -3.01268D-02 7.07380D-02 3.05087D-01 5.92063D-01 3.86698D-01 7.33216D-01 -7.90457D-01 -1.68951D+00 -2.18457D-01 -3.26631D-01
27 -3.73487D-01 3.53289D-01 -4.63104D-01 -1.35995D-02 8.18240D-01 -5.63969D-01 -1.04177D+00 -1.08882D+00 2.15033D-01 -3.37630D-01
28 -2.92706D-01 2.76872D-01 1.60291D-01 -9.49700D-02 8.85128D-02 -3.04874D+01 -2.71592D+01 -1.60753D+01 8.55995D-01 6.45022D-01
29 4.41340D-01 3.31591D-01 3.63991D-01 2.95499D-01 -2.96705D-01 -2.91300D+01 -5.80397D+01 -2.57394D+01 -4.58848D-01 -4.37497D+00
30 -9.08817D-01 7.48769D-01 -7.28745D-02 2.78583D-01 1.36776D+00 -1.52515D+01 -2.50656D+01 -2.21589D+01 9.10273D-01 3.17286D+00
31 1.01635D-01 -5.38447D-01 -5.34615D+00 -5.01714D-02 -2.01034D-01 -1.87482D+01 5.24914D+00 2.30961D+01 3.70546D-01 -3.68166D-01
32 7.67580D-01 -2.67930D-01 1.00735D+00 1.07335D+00 9.68890D-02 3.67663D+00 -1.00680D+01 -6.47206D+00 -3.63933D-01 -1.65678D+00
33 1.97776D-02 1.94895D-01 9.32496D-01 -4.75608D-01 1.54254D+00 2.47419D+01 -1.01042D+01 -6.43651D+01 -2.56706D-02 2.21832D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.09659D+00
22 -6.80807D-02 7.13329D+01
23 2.76954D-01 -8.25251D+01 2.48712D+02
24 -2.48688D-02 2.46547D+01 -5.91218D+01 6.42704D+01
25 8.15978D-02 -1.58488D+01 -1.30236D+00 9.79836D-02 3.30677D+02
26 1.03367D-01 2.63093D+01 -2.89614D+00 4.32128D-01 2.20168D+01 4.32308D+01
27 2.54191D-01 -9.65551D+00 4.81448D-01 2.30508D+00 -1.42635D+01 1.06921D+00 5.10453D+01
28 5.46650D-01 1.99200D-02 -1.63149D+00 -1.01388D+00 -1.02638D+00 -2.92090D+00 -2.01137D+00 1.13642D+02
29 2.74622D-01 -9.96380D-01 -6.15038D-01 -7.11336D-01 -5.39627D-01 2.27313D-01 4.44904D-01 1.06311D+02 2.22331D+02
30 -8.82295D-03 -1.08878D+00 1.14201D+00 -5.96627D-01 1.85101D+00 -1.00518D-01 9.10112D-02 5.94328D+01 8.90573D+01 9.07122D+01
31 -9.52367D-01 -7.46016D-01 -1.70982D+00 -1.95513D-01 -7.36606D-02 -1.33033D+00 2.23851D-01 3.36592D+00 -2.86150D+00 -1.11066D+01
32 3.77581D+00 -9.02583D-01 7.16946D-01 -3.50666D-01 -1.01060D+00 9.23718D-01 3.05224D-01 5.18855D+00 -3.55957D+00 -2.37831D+01
33 -3.34215D+00 -4.02939D+00 4.49805D+00 -1.20895D+00 -6.11015D-01 1.59181D+00 -1.04295D-01 6.24754D+00 -3.04729D+00 -1.52052D+01
31 32 33
----- ----- ----- ----- -----
31 8.12337D+01
32 -1.50744D+01 4.60036D+01
33 -8.92606D+01 2.61783D+01 2.56746D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -85.00 -59.11 -34.67 11.83 16.56 34.97
1 -0.00607 -0.01602 -0.08623 -0.00224 0.02459 -0.11203
2 -0.03461 -0.02852 0.02315 0.13560 -0.00791 -0.03912
3 0.04495 0.03398 0.08304 -0.00257 -0.02009 -0.03948
4 -0.00124 0.07090 -0.04683 -0.02388 0.02745 -0.01967
5 0.09724 -0.04262 -0.00743 0.09935 0.03198 0.01799
6 0.06683 0.05190 0.08706 -0.01201 -0.01720 -0.01591
7 0.10573 -0.01286 -0.02428 -0.01218 0.01470 -0.00882
8 0.09416 0.02557 -0.01918 0.06671 0.05959 0.05536
9 -0.01248 0.03410 0.08169 0.02014 -0.04484 -0.06900
10 0.19790 -0.04109 -0.06216 0.01246 -0.00221 0.00359
11 0.08713 -0.00332 -0.01290 0.08122 0.04460 0.03841
12 -0.08591 -0.01565 0.11944 0.04052 -0.06862 -0.11559
13 0.10589 -0.07101 0.03658 -0.02429 0.01851 -0.02061
14 0.21141 0.03687 -0.04954 0.05320 0.07941 0.10561
15 -0.00503 0.01099 0.10515 0.01393 -0.04191 -0.07076
16 0.09793 -0.01665 -0.01753 -0.01465 0.01753 -0.01451
17 -0.02875 0.08686 0.00577 0.03986 0.09310 0.03433
18 -0.01261 0.13292 -0.01046 0.03603 -0.04817 -0.04353
19 -0.00433 -0.03930 0.06335 -0.04803 0.05665 -0.06980
20 -0.01760 0.02641 0.02289 0.00847 0.12747 0.00104
21 0.05077 0.05797 -0.03341 0.00389 -0.01258 -0.05238
22 -0.09931 0.22008 -0.04883 -0.04958 0.03428 0.03044
23 0.07423 0.01089 -0.01391 0.08316 0.04311 0.03924
24 0.11701 0.05104 0.06118 -0.03200 0.00823 0.00007
25 -0.01203 0.08655 -0.04605 -0.02707 0.02876 -0.01241
26 0.21112 -0.18315 -0.00132 0.12113 0.02440 -0.02099
27 0.07953 0.10481 0.11019 -0.02665 -0.01297 0.04514
28 0.16983 -0.09826 -0.00005 -0.00605 0.00035 -0.01614
29 -0.04809 0.06974 0.01930 0.02025 0.11600 0.01394
30 -0.06567 0.27207 -0.05957 0.06447 -0.07259 -0.00008
31 0.07545 0.08979 -0.08792 -0.00569 0.01565 0.01803
32 -0.12132 0.20899 -0.00136 0.06102 0.07434 0.05007
33 -0.01160 0.16754 -0.04027 0.03652 -0.04655 -0.02798
7 8 9 10 11 12
Frequency 58.65 97.70 206.00 378.79 460.29 609.59
1 0.01078 -0.08061 -0.01178 0.00724 -0.00231 0.00639
2 -0.03252 0.03910 -0.04445 0.02881 -0.02002 0.00598
3 0.02286 -0.05968 -0.04252 0.02763 -0.03448 -0.07058
4 -0.10880 0.01651 -0.09127 -0.03542 0.05952 0.01801
5 0.00902 -0.03331 0.08844 -0.06515 0.07809 -0.06361
6 0.00070 -0.03939 -0.03659 0.02566 -0.00427 0.12588
7 -0.08793 0.03383 -0.02966 -0.05759 -0.07174 0.01667
8 -0.01457 -0.05277 0.01186 0.06068 0.10402 -0.01183
9 0.00734 -0.02285 0.01794 -0.12571 0.07799 0.08048
10 -0.08620 0.04126 0.03512 0.10388 -0.02755 0.11948
11 -0.00447 -0.04570 0.04593 -0.02093 0.13391 -0.08470
12 0.02893 -0.01199 0.05479 -0.42067 0.12501 -0.14730
13 -0.05960 0.02315 -0.09378 -0.18294 -0.10663 -0.06527
14 -0.02209 -0.05997 -0.00981 0.37994 0.02007 0.22423
15 0.01758 -0.02747 -0.00898 -0.15990 0.05887 0.06431
16 -0.08465 0.03450 -0.02865 -0.06938 -0.07004 0.00518
17 -0.02990 -0.04761 0.02183 -0.03686 -0.02436 -0.04416
18 -0.04106 0.00098 0.11931 0.02529 -0.00191 0.08876
19 -0.05845 0.04207 0.06155 0.04465 0.03031 -0.02049
20 0.05549 0.01724 -0.02054 -0.02279 -0.02615 0.03705
21 0.07378 0.10045 -0.00066 0.00653 0.01415 -0.03285
22 -0.21370 0.04092 -0.27218 0.03293 0.33318 -0.16024
23 -0.01752 -0.03994 0.03127 -0.02098 0.18360 -0.12795
24 0.03587 -0.09772 -0.00091 0.05420 0.01296 0.05863
25 -0.12045 0.02029 -0.11256 -0.03141 0.09636 -0.00678
26 0.09902 -0.04495 0.26158 -0.10979 -0.21988 0.17431
27 -0.07300 0.01098 -0.09898 0.00442 0.04499 0.04446
28 -0.04407 0.01671 -0.11176 -0.07680 0.10567 0.14981
29 0.00721 -0.01625 0.01327 -0.02612 -0.03529 -0.03378
30 -0.16615 -0.04025 0.24337 0.01330 -0.21182 -0.10910
31 -0.14593 0.05346 0.05219 -0.02748 -0.27064 -0.16926
32 -0.14933 -0.09898 0.16315 -0.05074 -0.20643 -0.18168
33 -0.05626 0.01647 0.13540 0.03661 -0.06339 0.00864
13 14 15 16 17 18
Frequency 692.00 737.12 847.82 928.40 971.70 1050.26
1 0.01211 0.01977 0.00895 0.00125 -0.01035 -0.00449
2 0.00728 0.00188 -0.00153 0.00851 -0.00092 0.00238
3 -0.04630 -0.03399 0.00290 -0.01227 0.00947 0.00099
4 -0.03938 -0.11633 -0.15007 0.01291 0.01271 -0.02440
5 -0.05127 0.01716 -0.03537 -0.04324 -0.07592 -0.09487
6 0.10528 0.07699 -0.04927 0.06539 -0.07360 -0.05643
7 -0.03088 0.02411 -0.00446 -0.04952 -0.07400 0.12258
8 0.03054 0.01125 0.00502 0.07432 0.09858 0.07351
9 0.02750 0.02486 -0.00009 -0.11324 0.08326 0.03004
10 -0.19661 0.08093 -0.00120 -0.33828 -0.05834 0.20954
11 -0.02910 0.04487 0.01154 0.15375 0.06310 0.15846
12 -0.01278 0.07500 0.01175 0.28244 -0.01067 0.18545
13 0.09810 0.13994 -0.00668 0.10684 -0.03358 0.31740
14 0.08554 0.03836 0.00817 -0.39923 0.16017 0.04455
15 0.08639 0.07656 -0.00059 -0.06249 0.09790 0.11062
16 0.01139 -0.00700 0.11593 0.02374 0.08593 -0.11098
17 0.14909 -0.10751 0.07213 -0.03859 -0.05401 0.02412
18 -0.10906 -0.04698 0.08471 0.04965 -0.02995 0.01571
19 0.01527 -0.00272 -0.00482 0.00393 -0.00010 0.00109
20 -0.05768 0.02658 -0.00249 0.00645 0.01269 -0.00539
21 0.03757 -0.00563 -0.00902 -0.00814 0.00167 -0.00244
22 -0.08419 0.29630 0.16238 -0.05091 -0.16687 -0.05752
23 -0.07549 0.15030 0.05062 0.02333 -0.11702 -0.03845
24 0.05276 0.01350 -0.14079 0.30751 0.02880 0.17421
25 -0.05275 -0.07155 -0.11556 -0.00587 -0.01359 -0.03444
26 0.04213 -0.28887 -0.32241 0.10473 -0.09685 -0.05968
27 0.02059 0.16070 0.07940 0.01040 -0.38617 -0.25488
28 -0.01157 -0.18204 0.26630 0.12348 0.22652 -0.18321
29 0.10099 -0.13200 0.12601 -0.07178 -0.24034 0.13960
30 0.00679 0.25522 -0.21405 -0.00547 0.18712 -0.11776
31 0.03727 0.27499 -0.04773 0.17673 0.10357 0.04479
32 0.12153 0.19390 -0.23614 -0.19375 0.21324 -0.15646
33 -0.07902 0.04629 0.04406 0.11399 -0.05147 0.10366
19 20 21 22 23 24
Frequency 1107.19 1129.64 1235.51 1261.00 1301.39 1314.64
1 0.00072 0.00731 -0.00125 0.00412 0.00470 0.00156
2 -0.00831 -0.00240 -0.00340 0.00146 0.00251 0.00140
3 0.00917 0.00345 -0.00055 0.00038 -0.00588 -0.00279
4 0.02530 -0.02770 0.01892 0.00483 0.03177 -0.01763
5 0.01497 -0.05754 0.01828 -0.06239 -0.00042 -0.01404
6 -0.00461 -0.02110 0.07754 -0.01225 -0.07849 -0.04170
7 -0.02265 0.06274 -0.03212 -0.02995 -0.09488 0.06648
8 0.04065 0.06200 0.02743 0.04764 -0.02008 0.06311
9 0.02387 -0.03012 -0.06302 0.03729 -0.00978 0.04297
10 -0.32567 -0.03989 0.11315 0.36493 0.10984 -0.49090
11 -0.07138 0.09065 0.15422 0.24173 0.05670 -0.19362
12 -0.05885 0.10646 0.16109 0.24038 0.03764 -0.20988
13 0.19023 0.08311 0.20105 -0.50584 0.44528 -0.10900
14 0.17782 -0.11659 -0.03892 -0.10656 0.24190 -0.05192
15 0.11910 -0.03035 0.03671 -0.16592 0.22244 -0.03132
16 -0.02385 -0.06473 0.06905 0.03898 0.03021 0.02555
17 -0.01669 -0.00119 -0.04260 -0.00899 -0.01270 -0.07548
18 0.00049 0.01072 0.03573 -0.04222 0.01683 0.02848
19 0.00279 0.00343 -0.00355 -0.00263 -0.00045 -0.00148
20 0.00250 0.00216 -0.00268 -0.00287 -0.00138 -0.00553
21 -0.00877 0.00841 0.00199 -0.00128 0.00066 0.00226
22 -0.01376 -0.00591 -0.11559 -0.06656 -0.23324 -0.00455
23 -0.17328 -0.14590 -0.15894 -0.11502 -0.01060 0.03900
24 -0.59644 -0.37257 -0.36406 -0.09545 0.26876 0.14348
25 0.02224 -0.02185 0.00800 0.00091 0.05380 -0.00788
26 0.11416 0.15477 -0.19259 0.14780 -0.05958 0.05243
27 0.09573 0.39460 -0.26860 0.32662 0.54795 0.14432
28 -0.11479 0.30766 -0.34670 -0.22818 -0.09560 -0.23454
29 0.04065 -0.28519 0.25323 0.19321 0.07419 0.29214
30 -0.01165 0.11707 -0.05852 -0.09798 -0.00525 -0.33459
31 0.38547 -0.32925 -0.34553 0.21796 -0.04777 -0.04992
32 -0.33841 0.27809 0.16230 -0.02717 0.03364 0.33749
33 0.21730 -0.14105 -0.17100 0.03657 -0.02817 -0.06253
25 26 27 28 29 30
Frequency 1355.34 1381.90 1459.97 2870.33 2935.29 3072.03
1 0.00308 0.00145 -0.00059 -0.00042 -0.00018 -0.00011
2 0.00247 0.00018 0.00011 -0.00070 0.00006 0.00014
3 -0.00443 -0.00475 0.00026 0.00105 -0.00063 0.00035
4 0.00491 0.02233 0.00184 0.01505 -0.01367 -0.03819
5 0.03309 0.05415 -0.00260 -0.04479 0.05060 -0.00142
6 -0.00753 0.03573 -0.00554 0.00936 -0.01325 0.00079
7 0.06948 0.01093 0.04382 0.00389 0.00062 0.02871
8 0.03342 -0.02045 -0.05917 0.00292 -0.00164 -0.04183
9 0.01860 -0.01621 -0.03793 0.00021 0.00036 -0.02540
10 -0.18339 0.06702 -0.32963 0.00351 -0.00898 -0.13754
11 -0.06230 0.02511 0.11166 -0.03699 0.02401 0.53873
12 -0.05993 0.06545 0.57212 0.01132 -0.00946 -0.23410
13 -0.19624 -0.06017 -0.21159 -0.02031 -0.00290 -0.21333
14 -0.10665 -0.00732 0.62859 -0.00316 0.00203 -0.03656
15 -0.10227 -0.04296 -0.09630 0.03046 0.01001 0.53117
16 0.00965 -0.06664 0.00581 -0.02343 -0.02331 -0.00393
17 0.01475 -0.00074 -0.00777 0.00712 0.00495 -0.00801
18 -0.02552 0.01482 0.00283 0.04545 0.04550 -0.00491
19 0.00143 0.00067 -0.00027 -0.00018 0.00042 -0.00012
20 0.00477 -0.00364 0.00124 -0.00100 -0.00040 0.00005
21 -0.00262 0.00162 -0.00018 0.00088 0.00055 -0.00002
22 -0.41938 -0.37896 0.03195 -0.23419 0.25436 -0.00987
23 -0.14343 -0.14616 0.02864 0.58875 -0.62228 -0.02284
24 0.08153 -0.05238 0.05272 -0.17450 0.18151 0.00612
25 0.02905 0.05114 0.00447 0.05231 -0.08418 0.47192
26 -0.45967 -0.44125 0.00947 -0.02754 0.01241 0.03254
27 0.15980 0.02013 -0.02838 0.00529 -0.00411 -0.02489
28 -0.18305 0.32249 0.00114 0.00489 0.01578 0.06434
29 -0.09574 -0.01550 -0.01763 0.03427 0.03564 0.09946
30 0.37801 -0.40173 0.01839 0.04743 0.03600 0.05588
31 -0.19169 0.33483 -0.06339 0.26951 0.24853 -0.00765
32 -0.35222 0.31142 0.01543 -0.08609 -0.08099 -0.00266
33 -0.03087 0.12103 -0.02712 -0.64083 -0.60151 0.00802
31 32 33
Frequency 3076.31 3086.59 3121.09
1 0.00016 0.00001 -0.00006
2 -0.00004 -0.00010 -0.00007
3 -0.00024 0.00000 0.00070
4 0.05282 0.04488 -0.00106
5 -0.00066 0.00105 0.00384
6 -0.00175 -0.00035 -0.00365
7 0.01850 0.00635 0.00770
8 -0.02079 -0.01298 0.05064
9 -0.01617 -0.00210 -0.07163
10 -0.06915 -0.04021 0.15920
11 0.26720 0.14805 -0.59179
12 -0.11864 -0.06167 0.24506
13 -0.13470 -0.02995 -0.25949
14 -0.02031 -0.00342 -0.02700
15 0.32897 0.07688 0.62241
16 0.01932 -0.03096 -0.00176
17 0.03253 -0.04952 -0.00358
18 0.01787 -0.02983 -0.00613
19 -0.00022 0.00019 0.00011
20 0.00042 -0.00031 -0.00015
21 -0.00011 0.00005 0.00022
22 0.00347 -0.00544 0.01367
23 0.06051 0.04913 -0.03855
24 -0.01324 -0.01801 0.00928
25 -0.64385 -0.51541 0.00100
26 -0.04771 -0.04180 0.00065
27 0.03203 0.02498 0.00253
28 -0.25545 0.37722 0.03451
29 -0.41592 0.60665 0.05288
30 -0.22007 0.30978 0.03295
31 0.01278 -0.03198 -0.01361
32 0.01497 -0.01036 -0.00016
33 -0.00121 0.04604 0.02835
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -85.004 || 0.449 0.090 0.503
2 -59.110 || 0.231 0.053 0.656
3 -34.669 || -0.380 0.050 -0.138
4 11.829 || -0.155 0.355 -0.020
5 16.565 || 0.060 0.319 -0.224
6 34.969 || -0.144 0.096 -0.159
7 58.650 || 0.492 -0.014 0.213
8 97.704 || 0.216 -0.162 0.096
9 206.000 || -0.034 0.180 0.391
10 378.790 || 1.024 -0.124 1.366
11 460.286 || -0.536 0.097 -0.724
12 609.592 || 1.332 -0.175 1.818
13 692.003 || -0.504 0.279 -0.289
14 737.120 || 0.344 0.054 0.470
15 847.823 || 0.018 -0.121 -0.216
16 928.401 || -0.006 -0.002 -0.088
17 971.697 || 0.151 -0.248 -0.176
18 1050.256 || -0.225 0.227 -0.605
19 1107.195 || 0.385 -0.272 0.184
20 1129.637 || -0.088 0.128 -0.256
21 1235.507 || 2.892 0.161 3.033
22 1261.004 || 0.188 -0.010 0.137
23 1301.389 || 0.620 -0.193 0.857
24 1314.641 || -0.791 0.074 -1.262
25 1355.339 || -1.251 -1.112 0.261
26 1381.897 || -0.297 0.202 -0.595
27 1459.973 || -0.621 0.401 -0.355
28 2870.334 || -2.480 -0.508 -2.064
29 2935.292 || 0.029 -0.110 -0.365
30 3072.031 || 0.708 0.417 0.857
31 3076.309 || -1.987 -0.106 -1.397
32 3086.586 || 0.309 0.495 0.990
33 3121.090 || 1.386 -0.274 2.103
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -85.004 || 0.020045 0.462 19.541 2.401
2 -59.110 || 0.021089 0.487 20.559 2.526
3 -34.669 || 0.007193 0.166 7.012 0.861
4 11.829 || 0.006520 0.150 6.356 0.781
5 16.565 || 0.006728 0.155 6.559 0.806
6 34.969 || 0.002401 0.055 2.341 0.288
7 58.650 || 0.012483 0.288 12.169 1.495
8 97.704 || 0.003549 0.082 3.460 0.425
9 206.000 || 0.008089 0.187 7.886 0.969
10 378.790 || 0.126994 2.930 123.800 15.209
11 460.286 || 0.035588 0.821 34.693 4.262
12 609.592 || 0.221489 5.110 215.918 26.526
13 692.003 || 0.017970 0.415 17.518 2.152
14 737.120 || 0.014831 0.342 14.458 1.776
15 847.823 || 0.002674 0.062 2.607 0.320
16 928.401 || 0.000338 0.008 0.329 0.040
17 971.697 || 0.005008 0.116 4.882 0.600
18 1050.256 || 0.020279 0.468 19.769 2.429
19 1107.195 || 0.011115 0.256 10.835 1.331
20 1129.637 || 0.003880 0.090 3.783 0.465
21 1235.507 || 0.762432 17.590 743.256 91.311
22 1261.004 || 0.002356 0.054 2.296 0.282
23 1301.389 || 0.050084 1.155 48.824 5.998
24 1314.641 || 0.096395 2.224 93.971 11.545
25 1355.339 || 0.124434 2.871 121.305 14.903
26 1381.897 || 0.020925 0.483 20.399 2.506
27 1459.973 || 0.029143 0.672 28.410 3.490
28 2870.334 || 0.462308 10.666 450.680 55.367
29 2935.292 || 0.006344 0.146 6.185 0.760
30 3072.031 || 0.061097 1.410 59.560 7.317
31 3076.309 || 0.256217 5.911 249.773 30.685
32 3086.586 || 0.057260 1.321 55.820 6.858
33 3121.090 || 0.278187 6.418 271.191 33.317
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.6997D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 9.74001D-01
2 1.71340D-01 7.35118D-01
3 -1.11723D+00 -3.24660D-01 5.90216D+00
4 -1.80543D+00 -4.36363D-01 1.06183D+00 4.30666D+01
5 -4.73904D-02 -1.02514D+00 -2.67896D-01 3.40635D-02 3.67689D+01
6 1.16427D+00 3.53150D-01 -5.96974D+00 1.48852D+00 2.03311D+00 2.60343D+01
7 2.81643D-01 2.39613D-01 1.70503D-01 -6.16861D+00 -2.99433D+00 -1.30272D+00 3.77060D+01
8 1.39690D-01 -1.52255D-02 -9.57539D-02 -2.40717D+00 -1.14861D+01 -4.45248D+00 -2.54699D+00 4.54176D+01
9 -2.29222D-01 -8.05772D-01 -2.13181D+00 -1.08742D+00 -5.05734D+00 -7.26861D+00 -3.94622D+00 -3.44354D+00 4.60617D+01
10 -3.03354D-02 8.93536D-02 4.49351D-01 5.94948D-01 -3.58409D+00 1.32943D+00 -1.74873D+01 1.60685D+01 -6.45663D+00 6.77696D+01
11 1.47638D-01 2.55896D-01 -6.10804D-01 1.06309D+00 -6.81136D+00 3.16287D+00 1.66180D+01 -7.37003D+01 2.65105D+01 -5.90363D+01
12 3.68912D-02 -1.82446D-01 -1.93331D-02 9.20850D-01 -4.98513D+00 1.49540D+00 -6.26385D+00 2.69134D+01 -2.45431D+01 2.79168D+01
13 5.74773D-02 -3.54303D-01 -1.32143D+00 7.14075D-01 5.26316D-01 -2.06258D+00 -2.31067D+01 -1.42173D+00 2.66978D+01 2.22446D+00
14 -3.20430D-01 -3.16749D-01 -3.69189D-01 2.17071D+00 2.97993D-01 -6.78787D+00 -1.76857D+00 -1.41232D+01 3.96708D+00 -1.13707D+01
15 -2.38168D-01 -4.73372D-01 3.73080D-01 1.31215D+00 4.58005D-01 -6.50887D+00 2.67477D+01 3.67094D+00 -7.87004D+01 3.86397D+00
16 2.11246D-01 2.81811D-01 1.50119D-03 -3.94594D+00 -2.75845D+00 -9.33859D-01 -1.48940D+01 1.37295D+00 7.15340D-01 -2.50591D+00
17 1.49244D-01 1.15398D-01 7.15400D-02 -3.59296D+00 -7.18070D-01 3.20340D-02 1.41559D+00 -5.63522D+00 -4.57851D-01 7.44287D+00
18 -3.34388D-01 -3.77562D-01 4.27849D-02 -2.39475D+00 1.38794D+00 -9.82993D-01 1.57765D+00 -5.60815D-01 -4.07300D+00 -4.18803D+00
19 -2.59071D-02 -3.06470D-02 9.14633D-02 2.99415D-02 5.10408D-01 -2.85089D-01 -6.06847D-01 1.39021D+00 -7.97500D-01 -1.09347D+00
20 -8.13413D-02 -4.43219D-02 8.71858D-02 -9.76787D-03 2.48139D-01 -2.31244D-01 6.58354D-01 -7.37412D-01 5.99089D-01 6.30794D-01
21 -3.21899D-03 7.91984D-02 -6.36744D-02 2.29792D-03 -1.14491D-01 3.94434D-02 -3.12258D-01 5.70596D-01 -4.33640D-01 -3.59767D-01
22 5.76120D-02 -6.03191D-01 9.05663D-01 -1.65848D+01 2.16872D+01 -5.69115D+00 -2.02193D+00 -4.10522D+00 -1.15394D+00 4.21117D-01
23 -3.94620D-01 -6.31623D-01 1.74067D+00 2.36304D+01 -6.31395D+01 1.33163D+01 1.92625D+00 -6.77778D+00 2.32260D+00 -2.53675D+00
24 -3.76202D-01 3.40821D+00 -4.62052D+00 -7.18813D+00 1.63060D+01 -1.24487D+01 -2.25357D-02 -4.89080D+00 9.33245D-01 -2.06687D+00
25 -6.42460D-01 1.19279D-01 9.49269D-01 -8.81957D+01 -5.87546D+00 3.61654D+00 -3.51264D+00 -9.47278D-02 -1.12789D+00 1.70030D-01
26 -1.02261D+00 -2.36343D-01 1.80286D+00 -5.12378D+00 -1.06199D+01 -3.43049D+00 -6.30657D+00 8.46102D-02 8.07976D-01 -9.96220D-02
27 4.44460D+00 7.50776D-01 -2.81191D+00 4.32113D+00 -1.31574D+00 -1.07786D+01 -4.40386D+00 9.05136D-01 5.27887D-01 3.55287D-01
28 -2.92005D-01 -1.95503D-01 3.34372D-01 -1.06768D+00 2.07193D+00 4.18980D-01 -3.20489D+00 -6.64106D+00 -4.13960D+00 8.57799D-01
29 -1.42630D-01 -7.32530D-02 7.89437D-02 1.57872D+00 8.13450D-01 1.89935D-01 -8.37785D-01 1.24387D+00 3.29613D-02 -3.66797D-02
30 -1.71149D-02 8.46689D-02 8.53504D-01 7.87060D-03 -2.25627D-01 -7.81826D-01 -1.78816D-01 5.48271D-01 -8.97537D-01 -2.59347D-01
31 -2.05901D-01 -1.77897D-01 4.67491D-01 1.29226D+00 2.17990D+00 -2.08702D-01 -6.18103D+00 -4.60141D-01 7.12892D+00 2.11294D+00
32 3.69041D-01 1.24705D-01 -2.35687D-01 -1.04557D-01 -7.27437D-01 1.06896D+00 -6.84377D-01 6.62981D-02 -1.51047D+00 7.63491D-02
33 6.77287D-01 7.22705D-01 -3.58326D-01 1.23727D+00 -2.33886D+00 2.59316D+00 -2.37537D+00 -7.62628D-01 -2.01441D+00 1.80589D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.80355D+02
12 -9.70079D+01 8.99678D+01
13 -1.85359D-01 -7.47738D+00 9.39746D+01
14 -3.22165D-01 2.47074D+01 7.03302D+00 4.88634D+01
15 5.14416D-01 -9.24060D+00 -9.95123D+01 -1.24879D+01 2.95767D+02
16 3.24913D-01 1.35623D-01 -4.90766D+00 9.60888D-01 -2.47178D-02 3.72054D+01
17 -1.08354D+00 -1.32894D-01 -3.44553D-01 -8.86680D-01 1.82648D-01 4.56354D+00 3.41661D+01
18 7.30009D-01 -4.71484D-01 8.14802D+00 9.97882D-02 -2.29864D-02 -1.00454D+00 7.31413D+00 3.38263D+01
19 -2.41270D-01 -1.94167D-01 2.94621D-01 2.82126D-02 -1.54809D-01 -1.95786D+00 9.66878D-01 -8.78471D-01 1.37981D+00
20 3.59292D-01 1.35693D-01 -3.11447D-01 2.52637D-01 5.47496D-02 1.48106D+00 -4.61720D+00 1.65470D+00 -1.35366D+00 4.11544D+00
21 -2.72111D-01 1.13202D-01 1.57513D-01 -2.88628D-01 2.44747D-01 -1.05407D+00 2.07148D+00 -2.15486D+00 9.18718D-01 -2.22499D+00
22 -1.95533D+00 -4.98174D-01 9.56438D-01 1.49026D+00 8.68061D-01 1.28468D+00 -2.06379D-01 2.11365D+00 4.27238D-01 3.73948D-01
23 -2.36863D+00 -3.21326D+00 -9.43450D-02 6.71957D-01 -5.81844D-01 2.18214D+00 1.03014D+00 -2.55823D+00 -5.62849D-01 -5.13630D-01
24 -2.13495D+00 -8.32185D-01 3.86519D-01 1.38556D+00 7.05440D-01 1.13567D+00 3.26719D-01 7.94259D-01 2.17826D-01 2.36739D-02
25 -6.07568D-02 -2.64024D-01 4.03299D-01 -1.98043D-01 7.35587D-02 1.93438D+00 3.51215D-01 -6.70369D-02 -1.48279D-02 -1.01332D-01
26 -1.53663D-01 1.16936D-01 3.90655D-01 7.82864D-01 3.71582D-01 8.68965D-01 -8.23097D-01 -1.46963D+00 -2.38272D-01 -2.17204D-01
27 -3.22389D-01 9.75103D-02 -4.56331D-01 1.22389D-02 9.13449D-01 -3.92049D-01 -1.01486D+00 -9.81971D-01 1.99523D-01 -2.73439D-01
28 -3.54466D-01 5.88440D-02 2.23355D-02 -1.50819D-02 3.77435D-01 -3.02815D+01 -2.71974D+01 -1.58516D+01 8.19986D-01 7.74061D-01
29 4.06247D-02 3.77379D-01 7.08898D-02 2.68832D-01 -3.20531D-01 -2.92650D+01 -5.78172D+01 -2.58499D+01 -4.31263D-01 -4.46899D+00
30 -7.56599D-01 5.53894D-01 -4.82689D-02 3.83849D-01 1.05265D+00 -1.52251D+01 -2.53629D+01 -2.19923D+01 8.34568D-01 3.31963D+00
31 1.17239D-02 -8.40889D-01 -5.45218D+00 7.85344D-02 -9.46272D-02 -1.86079D+01 5.14597D+00 2.32750D+01 3.37883D-01 -2.61809D-01
32 3.80336D-01 8.69743D-02 9.85370D-01 8.77975D-01 9.24596D-02 3.57782D+00 -9.87375D+00 -6.56739D+00 -2.95010D-01 -1.77228D+00
33 -2.69788D-03 5.65562D-02 8.40895D-01 -7.37140D-01 1.26776D+00 2.47910D+01 -1.03911D+01 -6.41601D+01 -8.64727D-02 2.35326D+00
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.06040D+00
22 1.17319D-02 7.17736D+01
23 2.53272D-01 -8.26102D+01 2.48777D+02
24 -8.38594D-02 2.47389D+01 -5.91471D+01 6.42263D+01
25 6.59828D-03 -1.55719D+01 -1.37687D+00 2.89795D-02 3.30446D+02
26 3.52676D-02 2.61588D+01 -2.91211D+00 3.52945D-01 2.16945D+01 4.31995D+01
27 2.23474D-01 -9.67506D+00 5.67593D-01 2.16729D+00 -1.41573D+01 1.04617D+00 5.09320D+01
28 4.79004D-01 -6.17980D-02 -1.68853D+00 -1.12138D+00 -1.41938D+00 -2.97564D+00 -2.04290D+00 1.13419D+02
29 3.30387D-01 -1.05173D+00 -5.23997D-01 -6.98634D-01 -2.56064D-01 1.41539D-01 5.33817D-01 1.06110D+02 2.22573D+02
30 -4.52155D-02 -8.76730D-01 1.13612D+00 -3.35134D-01 1.30718D+00 -1.57972D-02 1.46645D-01 5.93783D+01 8.91456D+01 9.05788D+01
31 -9.81005D-01 -6.01532D-01 -1.76957D+00 -7.06822D-02 -3.79621D-01 -1.29816D+00 2.58578D-01 3.30525D+00 -3.03024D+00 -1.11904D+01
32 3.85969D+00 -6.38172D-01 8.05438D-01 -4.90207D-01 -5.19514D-01 8.06966D-01 2.69564D-01 5.12980D+00 -3.33791D+00 -2.35413D+01
33 -3.41809D+00 -3.63443D+00 4.35659D+00 -1.22575D+00 -9.74972D-01 1.42125D+00 -2.50019D-01 6.09482D+00 -3.01959D+00 -1.50760D+01
31 32 33
----- ----- ----- ----- -----
31 8.13159D+01
32 -1.50933D+01 4.65241D+01
33 -8.92297D+01 2.64206D+01 2.56868D+02
center of mass
--------------
x = -0.01472377 y = 0.02268398 z = 0.01483963
moments of inertia (a.u.)
------------------
964.582455354490 84.149975037305 -495.362537892733
84.149975037305 1313.018989363030 54.239631927877
-495.362537892733 54.239631927877 640.382422995142
Rotational Constants
--------------------
A= 0.220601 cm-1 ( 0.317388 K)
B= 0.046798 cm-1 ( 0.067331 K)
C= 0.044307 cm-1 ( 0.063746 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 52.527 kcal/mol ( 0.083707 au)
Thermal correction to Energy = 56.412 kcal/mol ( 0.089898 au)
Thermal correction to Enthalpy = 57.004 kcal/mol ( 0.090842 au)
Total Entropy = 81.344 cal/mol-K
- Translational = 40.037 cal/mol-K (mol. weight = 111.9846)
- Rotational = 27.646 cal/mol-K (symmetry # = 1)
- Vibrational = 13.661 cal/mol-K
Cv (constant volume heat capacity) = 20.410 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 14.451 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 -0.00594 0.06444 -0.05535 0.01109 -0.10959 -0.01407
2 0.00980 -0.00257 0.01755 0.15018 -0.00377 -0.01508
3 -0.00498 0.04973 -0.02497 0.00050 0.08867 -0.01411
4 0.00031 0.01348 -0.07752 0.00670 -0.04326 -0.03631
5 0.03835 0.02393 0.08288 0.03957 0.00369 -0.10722
6 -0.00100 0.04031 -0.02429 -0.01032 0.10465 -0.02741
7 -0.02441 0.00577 -0.02286 -0.01813 -0.00733 -0.13120
8 0.07125 0.02509 0.06956 0.00160 0.00469 -0.09403
9 -0.02624 0.04447 -0.04708 0.05824 0.07677 0.02526
10 -0.04826 0.03168 0.03514 -0.03537 -0.02020 -0.19361
11 0.05612 0.02379 0.07337 0.02140 0.00403 -0.09697
12 -0.04754 0.02537 -0.07382 0.11601 0.08315 0.05678
13 -0.02157 -0.02368 -0.03393 -0.02138 0.03177 -0.14677
14 0.08358 0.04339 0.11846 -0.06705 0.00969 -0.16169
15 -0.02439 0.03315 -0.04907 0.05317 0.09338 0.01510
16 -0.02155 0.00273 -0.02982 -0.01604 -0.00589 -0.12363
17 0.10787 0.00389 -0.01311 0.02792 -0.00001 0.01209
18 -0.02595 0.08862 -0.03212 0.05758 0.01864 0.04993
19 0.01358 -0.04337 -0.11649 0.00775 0.02437 -0.03864
20 0.14037 0.00696 -0.02050 -0.01541 0.00148 0.01735
21 0.00475 0.12114 0.00809 -0.02569 0.00286 0.00735
22 0.02414 -0.00926 -0.13497 0.02456 -0.03489 0.02880
23 0.05450 0.02166 0.06776 0.02960 0.00345 -0.08919
24 0.02021 0.06377 0.00382 -0.06784 0.09243 -0.05626
25 0.00263 0.01046 -0.08323 0.00828 -0.04129 -0.03068
26 0.01387 0.04040 0.14508 0.01498 0.00743 -0.18750
27 0.00276 0.01050 -0.03061 -0.02062 0.14741 -0.05195
28 -0.04108 0.00293 0.01437 -0.03440 0.01353 -0.19311
29 0.13000 0.00131 -0.03221 0.01263 -0.00020 0.03463
30 -0.04564 0.09352 -0.04935 0.11107 -0.00530 0.09197
31 -0.01991 0.02975 -0.02926 -0.00906 -0.04606 -0.09418
32 0.09506 -0.01441 -0.06177 0.09709 -0.00502 0.07950
33 -0.02358 0.10197 -0.02542 0.05119 0.00310 0.05284
7 8 9 10 11 12
P.Frequency 57.79 99.52 204.76 373.73 460.12 624.10
1 -0.05051 -0.07328 -0.01046 0.00671 -0.00174 0.00763
2 -0.01655 0.03836 -0.04633 0.02915 -0.01953 0.00552
3 -0.02482 -0.06462 -0.04449 0.03182 -0.03670 -0.06940
4 0.12266 0.00968 -0.07836 -0.03086 0.05728 0.01365
5 -0.03249 -0.02856 0.09448 -0.06048 0.07128 -0.06409
6 0.00947 -0.04724 -0.03638 0.02296 -0.00223 0.13144
7 0.04699 0.03383 -0.01842 -0.05029 -0.07554 0.02241
8 0.04410 -0.05387 0.02276 0.06376 0.10112 -0.00750
9 -0.02330 -0.03003 0.01613 -0.12856 0.07618 0.07717
10 0.03040 0.04573 0.04695 0.11410 -0.02747 0.12312
11 0.01362 -0.04497 0.05445 -0.01754 0.13010 -0.08731
12 -0.08363 -0.01720 0.04699 -0.42497 0.11827 -0.16508
13 -0.01609 0.02468 -0.08710 -0.17806 -0.10998 -0.06222
14 0.07090 -0.05931 0.00348 0.38265 0.02632 0.24392
15 -0.04721 -0.03411 -0.01154 -0.16405 0.05774 0.06072
16 0.03952 0.03443 -0.01751 -0.06065 -0.07470 0.01080
17 0.08245 -0.05405 0.03163 -0.03313 -0.02925 -0.04120
18 0.08939 -0.00912 0.12253 0.03100 -0.00239 0.08652
19 -0.03851 0.04171 0.06178 0.04616 0.03020 -0.01972
20 -0.02053 0.01728 -0.02060 -0.02421 -0.02559 0.03279
21 -0.01185 0.10043 -0.00057 0.00705 0.01337 -0.02877
22 0.31042 0.01627 -0.24930 0.03444 0.33475 -0.17073
23 0.02819 -0.04047 0.04079 -0.01799 0.17926 -0.13247
24 -0.01038 -0.10168 0.00078 0.05256 0.01529 0.05708
25 0.14394 0.01157 -0.09772 -0.02758 0.09388 -0.01194
26 -0.20795 -0.02415 0.25723 -0.10509 -0.22471 0.18583
27 0.11325 -0.00505 -0.08926 0.00493 0.04617 0.04829
28 -0.03429 0.02124 -0.10183 -0.07474 0.10270 0.15255
29 0.03923 -0.02025 0.01784 -0.02332 -0.03874 -0.02832
30 0.26936 -0.06074 0.25721 0.02781 -0.21583 -0.11210
31 0.16380 0.04780 0.06904 -0.01417 -0.27445 -0.16890
32 0.22238 -0.11634 0.17618 -0.03466 -0.21152 -0.16782
33 0.13142 0.00490 0.14160 0.04327 -0.06408 0.00339
13 14 15 16 17 18
P.Frequency 692.76 742.31 848.84 931.27 972.08 1048.21
1 0.01349 0.01939 0.00931 0.00170 -0.01024 -0.00437
2 0.00715 0.00107 -0.00146 0.00840 -0.00053 0.00248
3 -0.04632 -0.02989 0.00255 -0.01258 0.00855 0.00070
4 -0.04849 -0.11040 -0.14992 0.01216 0.01265 -0.02556
5 -0.05105 0.02017 -0.03459 -0.04193 -0.07687 -0.09678
6 0.10679 0.07075 -0.04756 0.06829 -0.07116 -0.05900
7 -0.03190 0.02874 -0.00346 -0.04605 -0.07580 0.12141
8 0.03283 0.00776 0.00568 0.07012 0.09991 0.07155
9 0.02289 0.02071 -0.00064 -0.11605 0.08031 0.03049
10 -0.19626 0.09858 -0.00660 -0.33050 -0.06914 0.21637
11 -0.02035 0.04486 0.01325 0.15145 0.06783 0.15866
12 -0.00308 0.07032 0.01776 0.28241 0.00062 0.18552
13 0.11123 0.13118 -0.00499 0.10956 -0.03098 0.31697
14 0.08104 0.03849 0.00259 -0.40076 0.14554 0.05060
15 0.08762 0.06676 -0.00148 -0.06539 0.09656 0.11145
16 0.00841 -0.00892 0.11742 0.01819 0.08817 -0.11230
17 0.14055 -0.11924 0.07149 -0.04075 -0.05700 0.02477
18 -0.11609 -0.03522 0.08373 0.05359 -0.02828 0.01570
19 0.01588 -0.00401 -0.00449 0.00331 -0.00012 0.00098
20 -0.05610 0.03025 -0.00260 0.00655 0.01318 -0.00509
21 0.03801 -0.00731 -0.00878 -0.00827 0.00098 -0.00262
22 -0.05384 0.29794 0.16938 -0.04810 -0.16604 -0.05617
23 -0.06100 0.15113 0.05388 0.02619 -0.11284 -0.03697
24 0.05419 0.00431 -0.13942 0.30803 0.04456 0.17929
25 -0.05828 -0.06520 -0.11540 -0.00521 -0.01329 -0.03449
26 0.01346 -0.28902 -0.32884 0.11473 -0.09748 -0.05749
27 0.03165 0.16384 0.08293 0.02615 -0.38564 -0.24449
28 -0.03005 -0.18917 0.26337 0.11538 0.22742 -0.17466
29 0.08773 -0.13800 0.12568 -0.06539 -0.24104 0.13451
30 0.03107 0.26242 -0.21043 -0.01380 0.18690 -0.11667
31 0.06553 0.27164 -0.04482 0.17208 0.11360 0.04540
32 0.14109 0.19314 -0.23285 -0.19522 0.20325 -0.15337
33 -0.07488 0.05370 0.04362 0.11662 -0.04617 0.10430
19 20 21 22 23 24
P.Frequency 1107.22 1129.56 1231.90 1260.60 1302.00 1314.86
1 0.00055 0.00716 0.00177 0.00411 0.00482 0.00061
2 -0.00837 -0.00238 0.00357 0.00135 0.00274 0.00076
3 0.00898 0.00468 -0.00061 0.00033 -0.00620 -0.00077
4 0.02504 -0.02739 -0.01593 0.00625 0.02955 -0.02208
5 0.01439 -0.05773 -0.01832 -0.06150 0.00122 -0.01842
6 -0.00410 -0.02632 -0.07783 -0.00978 -0.08027 -0.03267
7 -0.02306 0.06237 0.02147 -0.03337 -0.08115 0.07480
8 0.04098 0.06135 -0.03124 0.04735 -0.00923 0.06170
9 0.02377 -0.02716 0.06247 0.03374 -0.00607 0.04547
10 -0.32242 -0.05157 -0.08400 0.37554 0.01909 -0.48418
11 -0.06998 0.08299 -0.14234 0.24984 0.02547 -0.19542
12 -0.05803 0.09865 -0.14846 0.24805 0.00834 -0.20983
13 0.19104 0.07043 -0.20234 -0.49096 0.42738 -0.17188
14 0.17983 -0.11635 0.06111 -0.10465 0.23279 -0.08525
15 0.11988 -0.03291 -0.03222 -0.16118 0.21251 -0.05926
16 -0.02341 -0.06583 -0.06287 0.04212 0.03778 0.01711
17 -0.01729 -0.00034 0.04211 -0.01007 -0.02615 -0.07019
18 0.00057 0.00897 -0.03647 -0.04092 0.02259 0.02497
19 0.00267 0.00360 0.00318 -0.00278 -0.00074 -0.00120
20 0.00251 0.00226 0.00345 -0.00288 -0.00209 -0.00635
21 -0.00894 0.00843 -0.00274 -0.00128 0.00082 0.00280
22 -0.01575 -0.00278 0.10425 -0.07264 -0.24857 0.07713
23 -0.17345 -0.14402 0.15686 -0.12112 -0.01658 0.05806
24 -0.59375 -0.37199 0.37537 -0.10744 0.26910 0.10252
25 0.02203 -0.02135 -0.00271 0.00231 0.05302 -0.02064
26 0.11400 0.15920 0.18699 0.13991 -0.07319 0.10576
27 0.08751 0.39733 0.30087 0.32266 0.55574 0.04923
28 -0.11708 0.31634 0.33217 -0.24143 -0.14557 -0.20280
29 0.04442 -0.29257 -0.24208 0.20134 0.12541 0.28171
30 -0.01588 0.12064 0.06035 -0.09637 -0.05205 -0.35465
31 0.38547 -0.31711 0.36340 0.20216 -0.08245 -0.00865
32 -0.34505 0.27572 -0.17542 -0.02399 0.09014 0.34970
33 0.21786 -0.13648 0.17764 0.02938 -0.04801 -0.04816
25 26 27 28 29 30
P.Frequency 1357.57 1381.66 1460.95 2871.52 2935.05 3071.04
1 0.00293 0.00146 -0.00068 -0.00045 -0.00017 -0.00012
2 0.00239 0.00022 0.00013 -0.00070 0.00005 0.00011
3 -0.00461 -0.00478 0.00043 0.00111 -0.00063 0.00034
4 0.00224 0.02193 0.00173 0.01503 -0.01316 -0.03597
5 0.02988 0.05467 -0.00194 -0.04458 0.05068 -0.00108
6 -0.00764 0.03522 -0.00480 0.00916 -0.01335 0.00070
7 0.07774 0.01311 0.04492 0.00370 0.00038 0.02915
8 0.04139 -0.01919 -0.05862 0.00275 -0.00147 -0.04316
9 0.02266 -0.01527 -0.03845 0.00023 0.00084 -0.02505
10 -0.22478 0.05802 -0.33342 0.00402 -0.00776 -0.14174
11 -0.08111 0.02259 0.11036 -0.03594 0.02209 0.55279
12 -0.08257 0.06443 0.56990 0.01117 -0.00885 -0.24112
13 -0.21906 -0.07013 -0.21855 -0.01946 -0.00062 -0.21366
14 -0.12672 -0.00907 0.62478 -0.00167 0.00260 -0.03703
15 -0.11070 -0.04767 -0.09961 0.03009 0.00493 0.53232
16 0.01023 -0.06632 0.00611 -0.02352 -0.02334 -0.00485
17 0.00967 -0.00077 -0.00781 0.00720 0.00490 -0.00924
18 -0.02494 0.01402 0.00262 0.04538 0.04532 -0.00531
19 0.00126 0.00070 -0.00035 -0.00016 0.00043 -0.00010
20 0.00432 -0.00370 0.00122 -0.00102 -0.00043 0.00006
21 -0.00244 0.00163 -0.00021 0.00089 0.00058 -0.00003
22 -0.40133 -0.38699 0.02943 -0.23474 0.25468 -0.00788
23 -0.13565 -0.15008 0.02575 0.58741 -0.62281 -0.02518
24 0.08844 -0.05424 0.04815 -0.17366 0.18203 0.00694
25 0.02524 0.05083 0.00421 0.05281 -0.09087 0.44333
26 -0.43919 -0.44925 0.00845 -0.02686 0.01233 0.02949
27 0.14746 0.02063 -0.03488 0.00607 -0.00370 -0.02305
28 -0.20372 0.31640 -0.00474 0.00606 0.01693 0.07350
29 -0.07500 -0.01411 -0.01636 0.03573 0.03626 0.11444
30 0.35521 -0.39740 0.02198 0.04732 0.03668 0.06267
31 -0.19585 0.32929 -0.06958 0.26943 0.24852 -0.00704
32 -0.33882 0.30755 0.01408 -0.08667 -0.08168 -0.00339
33 -0.03512 0.11901 -0.02934 -0.64230 -0.59985 0.00477
31 32 33
P.Frequency 3075.03 3086.63 3119.43
1 0.00018 0.00001 -0.00006
2 -0.00005 -0.00011 -0.00006
3 -0.00020 0.00001 0.00072
4 0.05405 0.04578 -0.00098
5 -0.00067 0.00088 0.00391
6 -0.00170 -0.00022 -0.00363
7 0.01825 0.00502 0.00794
8 -0.01984 -0.01244 0.05031
9 -0.01649 0.00036 -0.07184
10 -0.06437 -0.03782 0.15802
11 0.25543 0.13875 -0.58608
12 -0.11246 -0.05724 0.24235
13 -0.13299 -0.01650 -0.25999
14 -0.01997 -0.00132 -0.02705
15 0.32772 0.04269 0.62580
16 0.01909 -0.03083 -0.00257
17 0.03222 -0.04942 -0.00501
18 0.01763 -0.02982 -0.00678
19 -0.00021 0.00017 0.00012
20 0.00037 -0.00033 -0.00012
21 -0.00009 0.00007 0.00020
22 0.00256 -0.00687 0.01501
23 0.06220 0.05218 -0.03877
24 -0.01353 -0.01858 0.00926
25 -0.65454 -0.52588 0.00054
26 -0.04792 -0.04229 0.00084
27 0.03265 0.02553 0.00247
28 -0.25151 0.37586 0.04549
29 -0.41342 0.60443 0.07068
30 -0.21726 0.30954 0.04063
31 0.01366 -0.03282 -0.01343
32 0.01307 -0.01056 0.00044
33 -0.00026 0.04866 0.02701
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.142 0.390 -0.193
2 0.000 || 0.195 0.031 0.559
3 0.000 || -0.233 0.161 -0.090
4 0.000 || -0.145 0.198 -0.070
5 0.000 || -0.245 0.023 0.155
6 0.000 || -0.400 -0.173 -0.067
7 57.790 || 0.416 0.023 0.443
8 99.523 || 0.207 -0.163 0.056
9 204.761 || 0.010 0.200 0.410
10 373.731 || 1.031 -0.117 1.360
11 460.116 || -0.492 0.086 -0.670
12 624.104 || 1.332 -0.162 1.822
13 692.759 || -0.502 0.287 -0.297
14 742.313 || 0.388 0.030 0.516
15 848.836 || -0.009 -0.121 -0.244
16 931.271 || 0.023 0.012 -0.051
17 972.083 || 0.158 -0.253 -0.169
18 1048.215 || -0.162 0.233 -0.543
19 1107.223 || 0.381 -0.274 0.176
20 1129.559 || -0.024 0.124 -0.195
21 1231.895 || 2.970 0.142 3.146
22 1260.596 || 0.091 -0.020 0.044
23 1301.998 || 0.298 -0.214 0.494
24 1314.857 || -0.699 0.202 -1.326
25 1357.569 || -1.304 -1.100 0.159
26 1381.655 || -0.346 0.182 -0.618
27 1460.948 || -0.664 0.392 -0.386
28 2871.520 || -2.483 -0.510 -2.068
29 2935.046 || 0.039 -0.108 -0.357
30 3071.043 || 0.673 0.435 0.851
31 3075.028 || -1.971 -0.111 -1.372
32 3086.631 || 0.272 0.484 0.929
33 3119.432 || 1.420 -0.256 2.142
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.009075 0.209 8.846 1.087
2 0.000 || 0.015252 0.352 14.868 1.827
3 0.000 || 0.003839 0.089 3.743 0.460
4 0.000 || 0.002822 0.065 2.751 0.338
5 0.000 || 0.003661 0.084 3.569 0.438
6 0.000 || 0.008408 0.194 8.196 1.007
7 57.790 || 0.016035 0.370 15.632 1.920
8 99.523 || 0.003146 0.073 3.067 0.377
9 204.761 || 0.009007 0.208 8.780 1.079
10 373.731 || 0.126859 2.927 123.668 15.193
11 460.116 || 0.030254 0.698 29.493 3.623
12 624.104 || 0.222001 5.122 216.418 26.588
13 692.759 || 0.018337 0.423 17.876 2.196
14 742.313 || 0.018096 0.417 17.641 2.167
15 848.836 || 0.003204 0.074 3.124 0.384
16 931.271 || 0.000144 0.003 0.141 0.017
17 972.083 || 0.005096 0.118 4.968 0.610
18 1048.215 || 0.016272 0.375 15.863 1.949
19 1107.223 || 0.010891 0.251 10.617 1.304
20 1129.559 || 0.002346 0.054 2.287 0.281
21 1231.895 || 0.812277 18.740 791.848 97.281
22 1260.596 || 0.000464 0.011 0.452 0.056
23 1301.998 || 0.016427 0.379 16.014 1.967
24 1314.857 || 0.099198 2.289 96.703 11.880
25 1357.569 || 0.127198 2.935 123.999 15.234
26 1381.655 || 0.023198 0.535 22.614 2.778
27 1460.948 || 0.032224 0.743 31.413 3.859
28 2871.520 || 0.463920 10.703 452.252 55.560
29 2935.046 || 0.006098 0.141 5.944 0.730
30 3071.043 || 0.059201 1.366 57.712 7.090
31 3075.028 || 0.250533 5.780 244.232 30.005
32 3086.631 || 0.050776 1.171 49.498 6.081
33 3119.432 || 0.289184 6.672 281.911 34.634
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 5935.2s wall: 6446.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 17.000 1.750
2 6.000 2.096
3 6.000 2.096
4 1.000 1.172
5 1.000 1.172
6 6.000 2.096
7 17.000 1.750
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
11 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.70358910 -0.01827427 -3.66818122 1.750
2 -2.45188000 -0.30552936 -0.42913760 2.096
3 -1.29230203 1.76915208 1.13995279 2.096
4 -1.77256902 3.62129129 0.36186054 1.172
5 -2.08758887 1.66632207 3.04350165 1.172
6 1.54622624 1.54625779 1.22829570 2.096
7 2.55981209 -1.14605764 2.91896339 1.750
8 -1.68688707 -2.16998075 0.13168696 1.172
9 -4.50777005 -0.48318670 -0.31900250 1.172
10 2.55742390 3.15734133 2.03560305 1.172
11 2.32337769 1.28983887 -0.69753505 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 89, 0 ) 0
2 ( 56, 0 ) 0
3 ( 49, 0 ) 0
4 ( 34, 0 ) 0
5 ( 29, 0 ) 0
6 ( 59, 0 ) 0
7 ( 83, 0 ) 0
8 ( 34, 0 ) 0
9 ( 31, 0 ) 0
10 ( 30, 0 ) 0
11 ( 32, 0 ) 0
number of -cosmo- surface points = 526
molecular surface = 120.757 angstrom**2
molecular volume = 74.102 angstrom**3
G(cav/disp) = 1.464 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 11
No. of electrons : 57
Alpha electrons : 29
Beta electrons : 28
Charge : 1
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 221
number of shells: 99
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 14.0 590
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 593
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C3Cl2H6 charge=1 mult=2 machinejob:Shirky
Time after variat. SCF: 7661.0
Time prior to 1st pass: 7661.1
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250522
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -1037.5763835378 -1.32D+03 2.25D-07 2.93D-10 7671.0
4.99D-07 3.13D-10
d= 0,ls=0.0,diis 2 -1037.5763835417 -3.88D-09 7.57D-07 2.74D-09 7681.7
1.84D-06 3.03D-09
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62248306
Stack Space remaining (MW): 62.26 62256972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -1037.6700332500 -9.36D-02 1.49D-03 7.30D-04 7695.4
1.48D-03 6.96D-04
d= 0,ls=0.0,diis 2 -1037.6705916822 -5.58D-04 1.78D-04 3.74D-04 7707.7
1.86D-04 3.55D-04
d= 0,ls=0.0,diis 3 -1037.6707601975 -1.69D-04 1.15D-04 7.21D-05 7720.4
1.20D-04 7.58D-05
d= 0,ls=0.0,diis 4 -1037.6707836689 -2.35D-05 3.77D-05 9.54D-06 7732.4
3.93D-05 8.07D-06
d= 0,ls=0.0,diis 5 -1037.6707842922 -6.23D-07 6.93D-06 2.17D-07 7743.6
1.20D-05 3.24D-07
d= 0,ls=0.0,diis 6 -1037.6707849242 -6.32D-07 2.51D-06 6.02D-07 7756.4
3.88D-06 4.88D-07
Total DFT energy = -1037.670784924170
One electron energy = -1957.599897604855
Coulomb energy = 726.625422832881
Exchange-Corr. energy = -74.208286983221
Nuclear repulsion energy = 277.693480644188
COSMO energy = -10.181503813163
Numeric. integr. density = 56.999977047902
Total iterative time = 95.4s
COSMO solvation results
-----------------------
gas phase energy = -1037.576383541659
sol phase energy = -1037.670784924170
(electrostatic) solvation energy = 0.094401382511 ( 59.24 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -1037.576383541659
sol phase energy = -1037.670784924170
(electrostatic) solvation energy = 0.094401382511 ( 59.24 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.018026D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411796 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.018023D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411796 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.032707D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565126 6 C s 117 0.455314 6 C s
125 0.058791 6 C s
Vector 4 Occ=1.000000D+00 E=-1.032684D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565126 2 C s 39 0.455313 2 C s
47 0.058772 2 C s
Vector 5 Occ=1.000000D+00 E=-1.027099D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565116 3 C s 68 0.455097 3 C s
76 0.065004 3 C s
Vector 6 Occ=1.000000D+00 E=-9.609673D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609573 1 Cl s 3 0.503596 1 Cl s
2 -0.328135 1 Cl s 1 -0.121813 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.609400D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609575 7 Cl s 147 0.503593 7 Cl s
146 -0.328134 7 Cl s 145 -0.121813 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.344272D+00
MO Center= -9.0D-01, -9.9D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.006971 1 Cl px 8 -0.658571 1 Cl py
10 0.270338 1 Cl px 9 -0.261972 1 Cl pz
11 -0.176802 1 Cl py 12 -0.070340 1 Cl pz
13 0.043609 1 Cl px 14 -0.028471 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.343948D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.985174 7 Cl py 153 0.712246 7 Cl pz
155 0.264493 7 Cl py 151 -0.196058 7 Cl px
156 0.191206 7 Cl pz 154 -0.052638 7 Cl px
158 0.042814 7 Cl py 159 0.030689 7 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.343871D+00
MO Center= -9.0D-01, -9.3D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.177852 1 Cl pz 8 -0.349667 1 Cl py
12 0.316238 1 Cl pz 11 -0.093875 1 Cl py
7 0.078020 1 Cl px 15 0.051486 1 Cl pz
Vector 11 Occ=1.000000D+00 E=-7.343603D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.991848 7 Cl pz 152 -0.651492 7 Cl py
151 0.327900 7 Cl px 156 0.266289 7 Cl pz
155 -0.174923 7 Cl py 154 0.088038 7 Cl px
159 0.043173 7 Cl pz 158 -0.028624 7 Cl py
Vector 12 Occ=1.000000D+00 E=-7.334531D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.980226 1 Cl py 7 0.704641 1 Cl px
11 0.263102 1 Cl py 9 0.244322 1 Cl pz
10 0.189133 1 Cl px 12 0.065578 1 Cl pz
14 0.041975 1 Cl py 13 0.030173 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.334285D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.170876 7 Cl px 152 0.347734 7 Cl py
154 0.314275 7 Cl px 153 -0.158680 7 Cl pz
155 0.093336 7 Cl py 157 0.050143 7 Cl px
156 -0.042591 7 Cl pz
Vector 14 Occ=1.000000D+00 E=-9.650604D-01
MO Center= -1.5D-02, 1.3D-02, 1.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.402574 1 Cl s 149 0.399341 7 Cl s
4 -0.218353 1 Cl s 148 -0.216667 7 Cl s
43 0.193596 2 C s 121 0.192903 6 C s
72 0.139578 3 C s 6 0.119489 1 Cl s
150 0.118900 7 Cl s 3 -0.117614 1 Cl s
Vector 15 Occ=1.000000D+00 E=-9.432146D-01
MO Center= 1.1D-01, -1.4D-01, -8.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.468524 1 Cl s 149 -0.470709 7 Cl s
148 0.255931 7 Cl s 4 -0.254653 1 Cl s
121 -0.162329 6 C s 43 0.160926 2 C s
150 -0.150910 7 Cl s 6 0.149766 1 Cl s
147 0.137906 7 Cl s 3 -0.137210 1 Cl s
Vector 16 Occ=1.000000D+00 E=-8.315860D-01
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.331030 3 C s 5 0.325673 1 Cl s
149 0.325488 7 Cl s 4 -0.175249 1 Cl s
148 -0.175165 7 Cl s 43 -0.171378 2 C s
121 -0.171427 6 C s 68 0.119059 3 C s
6 0.118309 1 Cl s 150 0.118164 7 Cl s
Vector 17 Occ=1.000000D+00 E=-7.369648D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.317343 2 C s 121 -0.317454 6 C s
5 -0.246361 1 Cl s 149 0.246664 7 Cl s
4 0.132292 1 Cl s 148 -0.132548 7 Cl s
150 0.105645 7 Cl s 6 -0.104986 1 Cl s
39 -0.104905 2 C s 117 0.104949 6 C s
Vector 18 Occ=1.000000D+00 E=-6.522593D-01
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.271580 3 C s 43 -0.208639 2 C s
121 -0.208668 6 C s 5 0.158813 1 Cl s
149 0.158532 7 Cl s 76 0.119704 3 C s
122 -0.098715 6 C px 18 -0.098038 1 Cl pz
68 -0.094572 3 C s 45 0.092493 2 C py
Vector 19 Occ=1.000000D+00 E=-5.495317D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.190659 3 C s 44 0.182938 2 C px
193 -0.148700 9 H s 203 -0.148957 10 H s
16 0.132052 1 Cl px 40 0.126250 2 C px
123 -0.114635 6 C py 124 -0.114294 6 C pz
74 -0.098129 3 C py 48 0.096904 2 C px
Vector 20 Occ=1.000000D+00 E=-5.394569D-01
MO Center= -2.5D-01, 3.4D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.159837 6 C s 51 -0.157444 2 C s
75 -0.158063 3 C pz 18 0.147191 1 Cl pz
124 -0.141031 6 C pz 45 0.136347 2 C py
160 0.128290 7 Cl px 161 -0.124915 7 Cl py
183 -0.116578 8 H s 213 0.116413 11 H s
Vector 21 Occ=1.000000D+00 E=-5.022499D-01
MO Center= -1.5D-01, 2.0D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.206175 1 Cl pz 162 0.200921 7 Cl pz
123 0.156684 6 C py 9 -0.130083 1 Cl pz
73 0.129054 3 C px 46 -0.124381 2 C pz
153 -0.124635 7 Cl pz 161 -0.121798 7 Cl py
45 -0.115504 2 C py 17 -0.114647 1 Cl py
Vector 22 Occ=1.000000D+00 E=-4.842281D-01
MO Center= 5.1D-02, -6.6D-02, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.253514 1 Cl pz 161 0.249753 7 Cl py
9 -0.158868 1 Cl pz 152 -0.155296 7 Cl py
124 0.140387 6 C pz 160 -0.139369 7 Cl px
46 -0.130778 2 C pz 45 0.123165 2 C py
15 0.116198 1 Cl pz 158 0.113473 7 Cl py
Vector 23 Occ=1.000000D+00 E=-4.602570D-01
MO Center= -2.0D-01, 2.7D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.220843 1 Cl px 44 0.169105 2 C px
122 0.166287 6 C px 161 0.151161 7 Cl py
73 -0.149820 3 C px 7 -0.134446 1 Cl px
160 0.131608 7 Cl px 48 0.127990 2 C px
40 0.112251 2 C px 193 -0.111493 9 H s
Vector 24 Occ=1.000000D+00 E=-4.433314D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.254004 7 Cl pz 17 0.211521 1 Cl py
80 -0.185456 3 C s 18 -0.161950 1 Cl pz
153 -0.155014 7 Cl pz 74 -0.143103 3 C py
8 -0.128276 1 Cl py 107 -0.119757 5 H s
97 -0.118727 4 H s 165 0.117025 7 Cl pz
Vector 25 Occ=1.000000D+00 E=-4.104078D-01
MO Center= -4.7D-01, 6.4D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -0.199858 7 Cl py 75 0.187019 3 C pz
18 0.185791 1 Cl pz 51 -0.180965 2 C s
129 0.180756 6 C s 97 -0.178095 4 H s
107 0.177594 5 H s 74 -0.146894 3 C py
79 0.136641 3 C pz 71 0.129864 3 C pz
Vector 26 Occ=1.000000D+00 E=-3.850638D-01
MO Center= 8.5D-02, -1.4D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.326165 7 Cl pz 16 0.264023 1 Cl px
17 -0.256984 1 Cl py 153 -0.194619 7 Cl pz
165 0.186700 7 Cl pz 161 0.162320 7 Cl py
7 -0.156212 1 Cl px 19 0.154424 1 Cl px
8 0.152668 1 Cl py 159 0.146404 7 Cl pz
Vector 27 Occ=1.000000D+00 E=-3.755110D-01
MO Center= 1.6D-01, -2.0D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.581715 3 C s 160 0.353408 7 Cl px
16 -0.329495 1 Cl px 163 0.214314 7 Cl px
151 -0.211401 7 Cl px 17 -0.203254 1 Cl py
19 -0.201064 1 Cl px 7 0.197197 1 Cl px
161 0.174451 7 Cl py 51 -0.166068 2 C s
Vector 28 Occ=1.000000D+00 E=-3.670479D-01
MO Center= 2.4D-02, -2.0D-02, 1.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.286218 1 Cl py 162 0.280188 7 Cl pz
16 -0.187584 1 Cl px 20 0.170547 1 Cl py
8 -0.168691 1 Cl py 153 -0.164874 7 Cl pz
165 0.165670 7 Cl pz 161 0.150622 7 Cl py
160 -0.137046 7 Cl px 213 0.127606 11 H s
Vector 29 Occ=1.000000D+00 E=-3.612118D-01
MO Center= 5.7D-02, -8.3D-02, -6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.354360 7 Cl px 17 0.300708 1 Cl py
16 0.219935 1 Cl px 163 0.218026 7 Cl px
151 -0.211829 7 Cl px 20 0.185496 1 Cl py
8 -0.179115 1 Cl py 157 0.159576 7 Cl px
19 0.138042 1 Cl px 14 0.134705 1 Cl py
Vector 30 Occ=0.000000D+00 E=-9.148539D-03
MO Center= -2.4D-02, 5.1D-02, 4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.801021 6 C s 51 2.744769 2 C s
166 -1.690742 7 Cl s 22 -1.663498 1 Cl s
80 -1.169581 3 C s 54 -0.670938 2 C pz
25 -0.643753 1 Cl pz 125 0.582457 6 C s
131 -0.584488 6 C py 47 0.567155 2 C s
Vector 31 Occ=0.000000D+00 E=-5.336249D-03
MO Center= 4.2D-02, -6.7D-02, -5.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.076707 2 C s 129 -3.090430 6 C s
22 -1.853308 1 Cl s 166 1.850250 7 Cl s
25 -0.770614 1 Cl pz 54 -0.749480 2 C pz
215 0.721885 11 H s 185 -0.705338 8 H s
131 0.693441 6 C py 168 0.607908 7 Cl py
Vector 32 Occ=0.000000D+00 E= 5.682291D-04
MO Center= -2.4D-01, 3.7D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.488470 2 C s 129 1.495902 6 C s
215 -1.033834 11 H s 185 -1.016230 8 H s
166 1.008057 7 Cl s 205 -1.007460 10 H s
22 0.988859 1 Cl s 195 -0.989295 9 H s
99 -0.797216 4 H s 109 -0.801010 5 H s
Vector 33 Occ=0.000000D+00 E= 2.250150D-02
MO Center= -3.6D-01, 5.4D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.244028 6 C s 80 -2.662826 3 C s
195 2.425339 9 H s 205 -2.098381 10 H s
52 1.471162 2 C px 215 -1.075662 11 H s
109 1.023751 5 H s 131 0.954796 6 C py
81 -0.642572 3 C px 22 -0.545721 1 Cl s
Vector 34 Occ=0.000000D+00 E= 2.291124D-02
MO Center= -3.3D-01, 4.2D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.559009 3 C s 51 -5.259574 2 C s
129 -4.208225 6 C s 185 2.150699 8 H s
215 1.908719 11 H s 99 -1.483471 4 H s
205 -1.287082 10 H s 109 -1.175286 5 H s
130 0.846980 6 C px 132 0.839410 6 C pz
Vector 35 Occ=0.000000D+00 E= 2.849502D-02
MO Center= -7.6D-01, 1.0D+00, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.122959 4 H s 109 -3.087106 5 H s
82 -1.949861 3 C py 131 1.949128 6 C py
83 1.802422 3 C pz 195 1.665621 9 H s
205 -1.672584 10 H s 52 1.570711 2 C px
185 -1.348757 8 H s 215 1.317841 11 H s
Vector 36 Occ=0.000000D+00 E= 4.932403D-02
MO Center= -5.4D-01, 7.2D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.543811 3 C s 51 -5.697592 2 C s
129 -5.477700 6 C s 205 3.502115 10 H s
195 3.477763 9 H s 109 -2.292818 5 H s
99 -2.251591 4 H s 215 -1.272933 11 H s
53 -1.262778 2 C py 131 -1.184833 6 C py
Vector 37 Occ=0.000000D+00 E= 5.905368D-02
MO Center= -2.9D-02, 8.4D-03, 7.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.618526 6 C s 51 7.435743 2 C s
185 -4.920663 8 H s 215 4.893989 11 H s
52 3.342610 2 C px 195 3.299495 9 H s
205 -3.231913 10 H s 99 -2.619426 4 H s
109 2.574636 5 H s 132 2.377580 6 C pz
Vector 38 Occ=0.000000D+00 E= 6.767517D-02
MO Center= -1.3D-01, 1.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.996947 3 C s 51 -9.841865 2 C s
129 -9.836951 6 C s 82 -2.886796 3 C py
130 2.718591 6 C px 53 -2.241298 2 C py
81 2.095756 3 C px 52 -1.824255 2 C px
83 -1.823871 3 C pz 22 1.114258 1 Cl s
Vector 39 Occ=0.000000D+00 E= 7.711545D-02
MO Center= 2.2D-01, -4.4D-02, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.722718 6 C s 99 3.586208 4 H s
109 -3.450822 5 H s 83 2.541545 3 C pz
51 -2.251742 2 C s 166 -2.022360 7 Cl s
205 -1.804901 10 H s 82 -1.707949 3 C py
195 1.708494 9 H s 215 -1.699961 11 H s
Vector 40 Occ=0.000000D+00 E= 7.779962D-02
MO Center= -2.1D-01, 6.0D-02, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.951643 2 C s 129 6.134165 6 C s
22 -4.356853 1 Cl s 166 -3.964196 7 Cl s
25 -2.208693 1 Cl pz 131 -1.877061 6 C py
80 -1.825184 3 C s 169 1.502270 7 Cl pz
54 -1.402994 2 C pz 47 -1.305539 2 C s
Vector 41 Occ=0.000000D+00 E= 9.858655D-02
MO Center= 3.0D-01, -4.0D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.962408 3 C s 51 -9.726899 2 C s
129 -4.627081 6 C s 82 -2.002507 3 C py
166 -1.884872 7 Cl s 167 1.509575 7 Cl px
81 1.475012 3 C px 53 -1.343285 2 C py
83 -1.144845 3 C pz 24 -1.124692 1 Cl py
Vector 42 Occ=0.000000D+00 E= 9.870990D-02
MO Center= -2.1D-01, 2.9D-01, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 10.384768 6 C s 51 -6.077196 2 C s
80 -4.208893 3 C s 22 3.578956 1 Cl s
166 -3.074560 7 Cl s 130 -2.248978 6 C px
52 -2.093925 2 C px 131 -1.839563 6 C py
25 1.716483 1 Cl pz 53 -1.197708 2 C py
Vector 43 Occ=0.000000D+00 E= 1.084640D-01
MO Center= -1.0D-01, 1.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.862318 3 C s 129 -9.829321 6 C s
51 -9.434191 2 C s 130 4.473373 6 C px
82 -3.368217 3 C py 53 -2.657059 2 C py
81 2.632071 3 C px 52 -2.556450 2 C px
54 -2.359720 2 C pz 195 -2.331860 9 H s
Vector 44 Occ=0.000000D+00 E= 1.123965D-01
MO Center= 5.7D-02, -1.3D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.762014 2 C s 129 -6.418699 6 C s
81 5.006021 3 C px 53 3.678294 2 C py
130 3.619734 6 C px 83 2.698014 3 C pz
54 2.569558 2 C pz 131 -2.176040 6 C py
82 2.032673 3 C py 215 -1.859511 11 H s
Vector 45 Occ=0.000000D+00 E= 1.170739D-01
MO Center= 2.5D-02, -4.1D-02, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.727879 2 C s 129 -5.719320 6 C s
81 3.677580 3 C px 130 2.711739 6 C px
53 2.643878 2 C py 82 1.854567 3 C py
24 -1.507968 1 Cl py 54 1.491880 2 C pz
99 1.441454 4 H s 169 1.426473 7 Cl pz
Vector 46 Occ=0.000000D+00 E= 1.210362D-01
MO Center= -8.5D-01, 1.2D+00, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.838774 3 C s 22 2.291521 1 Cl s
205 -2.263148 10 H s 166 2.240843 7 Cl s
195 -2.214831 9 H s 51 2.058498 2 C s
109 -2.026518 5 H s 129 1.979481 6 C s
99 -1.902617 4 H s 131 1.882760 6 C py
Vector 47 Occ=0.000000D+00 E= 1.219217D-01
MO Center= -2.1D-01, 2.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.785379 2 C pz 132 1.674628 6 C pz
99 1.612129 4 H s 109 -1.492933 5 H s
166 -1.474310 7 Cl s 22 1.443500 1 Cl s
131 -1.380288 6 C py 81 1.225535 3 C px
53 -1.145300 2 C py 24 0.911694 1 Cl py
Vector 48 Occ=0.000000D+00 E= 1.347579D-01
MO Center= -6.1D-01, 9.8D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.858230 2 C px 205 -6.539538 10 H s
195 6.307992 9 H s 131 5.276578 6 C py
130 3.798567 6 C px 51 3.235739 2 C s
109 3.129623 5 H s 99 -2.970625 4 H s
22 -2.570032 1 Cl s 132 2.449042 6 C pz
Vector 49 Occ=0.000000D+00 E= 1.370852D-01
MO Center= -4.6D-01, 4.8D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.288888 3 C s 129 -16.901367 6 C s
51 -16.247592 2 C s 82 -3.299153 3 C py
166 3.076210 7 Cl s 195 3.086699 9 H s
22 2.749319 1 Cl s 205 2.562780 10 H s
81 2.542179 3 C px 83 -2.194387 3 C pz
Vector 50 Occ=0.000000D+00 E= 1.401501D-01
MO Center= -3.4D-01, 4.1D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.754547 4 H s 109 -3.722360 5 H s
82 3.562133 3 C py 80 2.867051 3 C s
81 -2.696335 3 C px 185 2.673010 8 H s
215 2.336717 11 H s 83 2.239212 3 C pz
129 2.052967 6 C s 169 1.518593 7 Cl pz
Vector 51 Occ=0.000000D+00 E= 1.425520D-01
MO Center= 4.8D-03, 1.1D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -28.140682 6 C s 51 27.734844 2 C s
22 -9.817739 1 Cl s 166 9.757667 7 Cl s
52 8.680511 2 C px 131 7.294786 6 C py
215 7.161046 11 H s 185 -6.851499 8 H s
205 -5.599992 10 H s 195 5.553199 9 H s
Vector 52 Occ=0.000000D+00 E= 1.464000D-01
MO Center= 4.5D-02, -9.5D-02, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.656548 3 C s 51 -12.251686 2 C s
129 -11.254055 6 C s 185 4.597321 8 H s
215 4.361279 11 H s 132 3.490185 6 C pz
52 -3.104092 2 C px 54 -2.542900 2 C pz
82 -2.362828 3 C py 130 1.827583 6 C px
Vector 53 Occ=0.000000D+00 E= 1.586837D-01
MO Center= -9.5D-01, 1.3D+00, 8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.759468 2 C s 129 -26.569108 6 C s
81 11.578361 3 C px 53 6.591179 2 C py
82 6.597141 3 C py 22 -5.195663 1 Cl s
166 5.138671 7 Cl s 130 5.035468 6 C px
99 -4.568831 4 H s 109 4.523288 5 H s
Vector 54 Occ=0.000000D+00 E= 1.601634D-01
MO Center= -1.1D-01, 1.4D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 30.132335 3 C s 51 -6.555915 2 C s
129 -6.336428 6 C s 130 5.883708 6 C px
54 -4.243568 2 C pz 185 -4.124559 8 H s
215 -4.141557 11 H s 53 -3.975026 2 C py
109 -2.224155 5 H s 22 -2.191100 1 Cl s
Vector 55 Occ=0.000000D+00 E= 1.688649D-01
MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.860398 3 C pz 185 7.423672 8 H s
215 -7.356002 11 H s 132 -6.966721 6 C pz
99 6.926828 4 H s 109 -6.921076 5 H s
82 -5.872648 3 C py 53 5.599676 2 C py
54 -5.216948 2 C pz 51 4.045008 2 C s
Vector 56 Occ=0.000000D+00 E= 1.803356D-01
MO Center= -3.9D-01, 5.3D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.135536 3 C s 51 -16.538353 2 C s
129 -16.237773 6 C s 195 5.730767 9 H s
205 5.743019 10 H s 166 5.091395 7 Cl s
22 5.040743 1 Cl s 53 -4.005206 2 C py
132 -3.935839 6 C pz 99 -3.180036 4 H s
Vector 57 Occ=0.000000D+00 E= 1.873416D-01
MO Center= -4.3D-02, 5.8D-02, 3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 11.116516 1 Cl s 166 -11.106583 7 Cl s
54 7.201238 2 C pz 81 6.448606 3 C px
130 6.127513 6 C px 131 -3.790279 6 C py
82 3.633640 3 C py 25 3.555562 1 Cl pz
129 -3.073512 6 C s 132 3.076105 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.978524D-01
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.833343 2 C s 129 -9.654542 6 C s
52 5.879337 2 C px 131 3.891342 6 C py
130 3.753571 6 C px 166 3.340380 7 Cl s
22 -3.287818 1 Cl s 205 -3.222278 10 H s
195 3.165965 9 H s 82 2.965157 3 C py
Vector 59 Occ=0.000000D+00 E= 2.138820D-01
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 36.952828 3 C s 22 -13.857431 1 Cl s
166 -13.794244 7 Cl s 54 -8.213939 2 C pz
129 -8.087831 6 C s 51 -7.973513 2 C s
82 -7.414735 3 C py 130 6.922199 6 C px
81 5.431929 3 C px 131 -5.385083 6 C py
Vector 60 Occ=0.000000D+00 E= 2.288322D-01
MO Center= -1.9D-01, 2.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.483730 3 C s 129 -26.412149 6 C s
51 -25.517097 2 C s 166 11.650586 7 Cl s
22 11.453720 1 Cl s 52 -5.802675 2 C px
130 5.563306 6 C px 131 4.475728 6 C py
82 -3.811074 3 C py 53 -3.730089 2 C py
Vector 61 Occ=0.000000D+00 E= 2.360420D-01
MO Center= -3.9D-01, 5.1D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.478219 2 C s 129 -26.613047 6 C s
81 10.920719 3 C px 130 7.875598 6 C px
53 6.823302 2 C py 82 6.605137 3 C py
22 -6.336508 1 Cl s 166 6.070647 7 Cl s
52 3.960740 2 C px 47 -2.671468 2 C s
Vector 62 Occ=0.000000D+00 E= 2.517973D-01
MO Center= -6.8D-02, 9.8D-02, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -20.253100 6 C s 51 19.738195 2 C s
52 10.509908 2 C px 131 8.440807 6 C py
83 5.640273 3 C pz 130 5.395614 6 C px
195 5.344865 9 H s 205 -5.305982 10 H s
215 4.456683 11 H s 166 4.416197 7 Cl s
Vector 63 Occ=0.000000D+00 E= 2.609144D-01
MO Center= -4.1D-02, 5.4D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.826107 2 C s 129 32.693645 6 C s
80 -31.714098 3 C s 22 -9.702546 1 Cl s
166 -9.665869 7 Cl s 76 -7.306583 3 C s
184 -4.040792 8 H s 214 -4.000559 11 H s
125 3.947793 6 C s 47 3.924539 2 C s
Vector 64 Occ=0.000000D+00 E= 2.954474D-01
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 51.807822 2 C s 129 -51.667548 6 C s
22 -18.073231 1 Cl s 166 18.159130 7 Cl s
81 9.135867 3 C px 52 6.958516 2 C px
131 6.778088 6 C py 130 5.693538 6 C px
53 5.068528 2 C py 82 4.986085 3 C py
Vector 65 Occ=0.000000D+00 E= 3.159348D-01
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 46.567816 3 C s 22 -10.154131 1 Cl s
166 -10.040910 7 Cl s 129 -9.384297 6 C s
51 -9.051333 2 C s 82 -5.664117 3 C py
98 -5.344454 4 H s 108 -5.308109 5 H s
54 -5.000536 2 C pz 47 -4.256387 2 C s
Vector 66 Occ=0.000000D+00 E= 3.474510D-01
MO Center= -9.3D-02, 1.2D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.088735 3 C s 72 -2.981491 3 C s
51 2.897048 2 C s 129 2.695241 6 C s
98 -1.839984 4 H s 108 -1.829770 5 H s
47 -1.689279 2 C s 125 -1.687887 6 C s
93 -1.611634 3 C dyy 95 -1.605956 3 C dzz
Vector 67 Occ=0.000000D+00 E= 3.650428D-01
MO Center= 6.2D-02, -8.5D-02, -6.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.887550 3 C s 166 -2.330878 7 Cl s
22 -2.306859 1 Cl s 76 -1.878815 3 C s
82 -1.589866 3 C py 54 -1.354086 2 C pz
81 1.151517 3 C px 83 -1.041272 3 C pz
125 -0.972196 6 C s 47 -0.934011 2 C s
Vector 68 Occ=0.000000D+00 E= 3.780566D-01
MO Center= 3.1D-02, -3.1D-02, -3.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.451442 6 C s 47 5.418223 2 C s
150 2.723963 7 Cl s 6 -2.698494 1 Cl s
81 2.325810 3 C px 52 -2.132309 2 C px
51 1.804891 2 C s 43 -1.706752 2 C s
121 1.715157 6 C s 82 1.702908 3 C py
Vector 69 Occ=0.000000D+00 E= 3.850113D-01
MO Center= -3.4D-02, 6.5D-02, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.532867 3 C s 129 8.304937 6 C s
51 8.104288 2 C s 166 -6.999719 7 Cl s
22 -6.935425 1 Cl s 76 4.559392 3 C s
131 -4.480248 6 C py 52 4.256324 2 C px
214 -3.736802 11 H s 184 -3.663256 8 H s
Vector 70 Occ=0.000000D+00 E= 3.869849D-01
MO Center= 1.0D-01, -1.6D-01, -1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.126183 2 C px 51 5.602770 2 C s
129 -5.350965 6 C s 131 4.873888 6 C py
195 3.812608 9 H s 205 -3.752032 10 H s
130 2.966345 6 C px 83 2.653587 3 C pz
132 2.033734 6 C pz 22 -1.670185 1 Cl s
Vector 71 Occ=0.000000D+00 E= 3.912325D-01
MO Center= -1.4D-01, 1.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.669946 2 C s 129 15.714845 6 C s
22 -5.647491 1 Cl s 166 -5.632855 7 Cl s
80 -5.602581 3 C s 47 4.266241 2 C s
125 4.269971 6 C s 194 -3.876987 9 H s
204 -3.876603 10 H s 76 -2.953004 3 C s
Vector 72 Occ=0.000000D+00 E= 3.942293D-01
MO Center= -1.8D-01, 2.5D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.470535 2 C s 129 -5.446776 6 C s
82 4.351363 3 C py 83 -3.917931 3 C pz
109 3.109071 5 H s 99 -3.089484 4 H s
81 2.527611 3 C px 108 2.469844 5 H s
54 2.447024 2 C pz 98 -2.445849 4 H s
Vector 73 Occ=0.000000D+00 E= 4.136893D-01
MO Center= -1.6D-01, 2.2D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.750870 2 C s 129 -8.702651 6 C s
83 -5.633600 3 C pz 132 5.445040 6 C pz
52 5.385079 2 C px 185 -5.036888 8 H s
215 5.034858 11 H s 125 -4.284567 6 C s
47 4.224427 2 C s 82 3.403534 3 C py
Vector 74 Occ=0.000000D+00 E= 4.217351D-01
MO Center= 1.9D-03, 2.4D-03, 1.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.503733 3 C s 51 -10.306175 2 C s
129 -10.161931 6 C s 76 -7.124784 3 C s
47 5.987166 2 C s 125 5.985295 6 C s
130 2.888390 6 C px 53 -2.029972 2 C py
82 -1.987062 3 C py 72 1.910266 3 C s
Vector 75 Occ=0.000000D+00 E= 4.299400D-01
MO Center= 5.9D-02, -7.9D-02, -5.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -12.207190 6 C s 51 12.069833 2 C s
83 -4.672970 3 C pz 166 4.335937 7 Cl s
22 -4.292531 1 Cl s 82 4.184375 3 C py
99 -4.123902 4 H s 109 4.116482 5 H s
52 4.075092 2 C px 185 -3.029176 8 H s
Vector 76 Occ=0.000000D+00 E= 4.392377D-01
MO Center= -3.3D-02, 5.0D-02, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.608539 3 C s 129 -5.065755 6 C s
51 -4.886647 2 C s 76 -3.444998 3 C s
82 -2.160169 3 C py 47 1.808473 2 C s
125 1.771552 6 C s 6 -1.738044 1 Cl s
150 -1.711812 7 Cl s 81 1.607803 3 C px
Vector 77 Occ=0.000000D+00 E= 4.541755D-01
MO Center= 7.6D-02, -9.5D-02, -5.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -15.616066 6 C s 51 15.483562 2 C s
81 3.788446 3 C px 166 3.384740 7 Cl s
22 -3.352783 1 Cl s 52 3.354207 2 C px
130 3.035770 6 C px 214 2.159908 11 H s
82 2.133936 3 C py 184 -2.142302 8 H s
Vector 78 Occ=0.000000D+00 E= 4.669117D-01
MO Center= -2.8D-02, 4.1D-02, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.207037 3 C s 51 -10.692994 2 C s
129 -10.602393 6 C s 125 -4.889863 6 C s
47 -4.865471 2 C s 76 -2.645658 3 C s
130 2.412692 6 C px 82 -2.070226 3 C py
53 -1.973923 2 C py 54 -1.843702 2 C pz
Vector 79 Occ=0.000000D+00 E= 4.746376D-01
MO Center= -2.2D-02, 3.0D-02, 2.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 3.532474 2 C px 51 3.197844 2 C s
129 -3.155282 6 C s 195 2.676470 9 H s
205 -2.647578 10 H s 131 2.619437 6 C py
83 1.940112 3 C pz 185 -1.872710 8 H s
215 1.859835 11 H s 130 1.737534 6 C px
Vector 80 Occ=0.000000D+00 E= 4.857020D-01
MO Center= 1.7D-02, -3.1D-02, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.941095 1 Cl s 166 9.958299 7 Cl s
51 -5.996856 2 C s 129 -5.789689 6 C s
131 4.717720 6 C py 80 -4.588553 3 C s
52 -4.168697 2 C px 125 -2.741470 6 C s
205 -2.704512 10 H s 47 -2.653407 2 C s
Vector 81 Occ=0.000000D+00 E= 4.864904D-01
MO Center= 7.4D-02, -9.4D-02, -6.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.124683 6 C s 51 7.032262 2 C s
81 2.578804 3 C px 82 2.582044 3 C py
166 2.081180 7 Cl s 22 -1.772035 1 Cl s
77 -1.576436 3 C px 99 -1.544425 4 H s
109 1.551358 5 H s 50 -1.328893 2 C pz
Vector 82 Occ=0.000000D+00 E= 4.977846D-01
MO Center= -1.3D-01, 1.8D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.133045 2 C s 125 6.075351 6 C s
22 5.791458 1 Cl s 166 -5.713017 7 Cl s
82 3.768157 3 C py 81 3.550612 3 C px
131 -2.992164 6 C py 54 2.923616 2 C pz
109 2.462188 5 H s 99 -2.449504 4 H s
Vector 83 Occ=0.000000D+00 E= 5.027169D-01
MO Center= -2.7D-01, 3.7D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.442285 3 C s 51 -11.762857 2 C s
129 -11.732825 6 C s 22 4.328859 1 Cl s
166 4.258559 7 Cl s 130 2.261849 6 C px
125 2.066721 6 C s 47 1.985616 2 C s
52 -1.756819 2 C px 53 -1.657606 2 C py
Vector 84 Occ=0.000000D+00 E= 5.457984D-01
MO Center= -4.0D-01, 5.3D-01, 3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.532570 3 C s 129 -7.609112 6 C s
51 -7.548839 2 C s 76 4.643580 3 C s
22 -3.424043 1 Cl s 166 -3.355085 7 Cl s
82 -2.622823 3 C py 54 -2.463704 2 C pz
6 2.426232 1 Cl s 150 2.422124 7 Cl s
Vector 85 Occ=0.000000D+00 E= 5.498213D-01
MO Center= -5.2D-01, 7.6D-01, 4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.473992 6 C s 47 7.316986 2 C s
129 -4.074514 6 C s 204 4.093446 10 H s
194 -4.035720 9 H s 51 4.008372 2 C s
150 2.736787 7 Cl s 6 -2.717203 1 Cl s
52 -2.314208 2 C px 132 -2.323290 6 C pz
Vector 86 Occ=0.000000D+00 E= 5.576771D-01
MO Center= -1.0D-01, 1.9D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.577427 3 C s 51 -8.443778 2 C s
129 -8.476695 6 C s 125 -5.597737 6 C s
47 -5.490225 2 C s 76 4.816152 3 C s
166 3.092831 7 Cl s 130 3.076616 6 C px
22 2.925437 1 Cl s 53 -2.791798 2 C py
Vector 87 Occ=0.000000D+00 E= 5.608714D-01
MO Center= -1.2D-01, 1.1D-01, 7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.839222 1 Cl s 166 -4.755816 7 Cl s
47 -4.296916 2 C s 125 4.130373 6 C s
131 -3.463786 6 C py 6 -3.257994 1 Cl s
150 3.205602 7 Cl s 54 2.607665 2 C pz
52 -2.354397 2 C px 185 -2.199439 8 H s
Vector 88 Occ=0.000000D+00 E= 5.706234D-01
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.561594 3 C s 47 -3.718729 2 C s
125 -3.710771 6 C s 129 -2.889407 6 C s
51 -2.721511 2 C s 76 -2.635967 3 C s
78 -2.456911 3 C py 214 2.330309 11 H s
184 2.291746 8 H s 99 -2.242006 4 H s
Vector 89 Occ=0.000000D+00 E= 5.854802D-01
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.461234 2 C s 129 -6.108279 6 C s
52 4.923113 2 C px 131 4.863427 6 C py
108 -4.024671 5 H s 98 3.990190 4 H s
82 -3.930881 3 C py 83 3.376037 3 C pz
6 -3.237780 1 Cl s 79 3.016002 3 C pz
Vector 90 Occ=0.000000D+00 E= 5.873213D-01
MO Center= -1.4D-01, 1.4D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.802359 3 C s 47 -9.805240 2 C s
125 -9.668234 6 C s 129 -7.583954 6 C s
51 -7.301593 2 C s 150 6.391265 7 Cl s
22 -6.317618 1 Cl s 6 6.250149 1 Cl s
166 -6.270815 7 Cl s 194 3.744873 9 H s
Vector 91 Occ=0.000000D+00 E= 6.004636D-01
MO Center= -9.8D-02, 1.3D-01, 8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.904099 2 C s 129 13.936843 6 C s
80 -11.848613 3 C s 76 -5.270257 3 C s
22 -4.017397 1 Cl s 166 -3.991701 7 Cl s
47 2.856795 2 C s 125 2.844956 6 C s
184 -2.477006 8 H s 214 -2.477026 11 H s
Vector 92 Occ=0.000000D+00 E= 6.306960D-01
MO Center= -2.7D-01, 3.8D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.383627 6 C s 47 6.281920 2 C s
6 5.227889 1 Cl s 77 5.225795 3 C px
150 -5.233796 7 Cl s 130 -4.314353 6 C px
51 -4.139986 2 C s 22 -4.046903 1 Cl s
166 4.034915 7 Cl s 129 3.902754 6 C s
Vector 93 Occ=0.000000D+00 E= 6.406145D-01
MO Center= -6.6D-01, 9.0D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 39.523534 3 C s 76 19.218215 3 C s
51 -14.844497 2 C s 129 -13.251785 6 C s
47 -8.120342 2 C s 125 -7.499807 6 C s
108 -6.777444 5 H s 98 -6.639304 4 H s
72 -3.978483 3 C s 82 -3.932471 3 C py
Vector 94 Occ=0.000000D+00 E= 6.464278D-01
MO Center= -1.5D-01, 2.0D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -34.798423 6 C s 51 34.050781 2 C s
22 -9.992752 1 Cl s 125 -9.979935 6 C s
166 9.814730 7 Cl s 47 9.638994 2 C s
52 7.873008 2 C px 184 -6.633076 8 H s
214 6.586925 11 H s 130 5.382133 6 C px
Vector 95 Occ=0.000000D+00 E= 6.788981D-01
MO Center= -1.3D-01, 1.8D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.178122 2 C s 129 11.227966 6 C s
22 -10.069445 1 Cl s 166 -10.081417 7 Cl s
80 6.918565 3 C s 54 -3.369943 2 C pz
184 -3.240210 8 H s 214 -3.231681 11 H s
131 -3.206762 6 C py 6 3.086050 1 Cl s
Vector 96 Occ=0.000000D+00 E= 6.925653D-01
MO Center= -4.1D-01, 5.5D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.871802 2 C s 129 -18.602067 6 C s
47 -10.483385 2 C s 125 10.495636 6 C s
22 -5.293451 1 Cl s 166 5.288733 7 Cl s
81 4.751859 3 C px 77 -4.220645 3 C px
130 3.458833 6 C px 53 3.104292 2 C py
Vector 97 Occ=0.000000D+00 E= 7.174647D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.389623 3 C s 126 2.671780 6 C px
125 -2.591393 6 C s 47 -2.513163 2 C s
129 2.462206 6 C s 51 2.309565 2 C s
6 -2.044082 1 Cl s 150 -2.048040 7 Cl s
50 -1.908182 2 C pz 72 -1.813302 3 C s
Vector 98 Occ=0.000000D+00 E= 7.243376D-01
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -16.404256 6 C s 51 16.118897 2 C s
22 -7.140606 1 Cl s 166 7.113233 7 Cl s
81 2.995697 3 C px 79 -2.720135 3 C pz
6 2.349077 1 Cl s 83 2.348866 3 C pz
150 -2.359298 7 Cl s 53 2.164016 2 C py
Vector 99 Occ=0.000000D+00 E= 7.385223D-01
MO Center= -9.4D-02, 1.6D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.315674 3 C s 51 -16.683189 2 C s
129 -16.472224 6 C s 76 -10.928478 3 C s
125 3.728060 6 C s 47 3.587373 2 C s
82 -3.141472 3 C py 130 3.078363 6 C px
72 2.485272 3 C s 81 2.279785 3 C px
Vector 100 Occ=0.000000D+00 E= 7.662632D-01
MO Center= -4.9D-02, 5.9D-02, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.464849 2 C s 47 3.394294 2 C s
125 -3.336432 6 C s 129 3.256718 6 C s
79 2.141842 3 C pz 52 -1.569137 2 C px
127 1.285166 6 C py 43 -1.270324 2 C s
48 1.267171 2 C px 121 1.261972 6 C s
Vector 101 Occ=0.000000D+00 E= 7.992461D-01
MO Center= -2.0D-01, 2.8D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.026418 2 C s 129 -3.803595 6 C s
47 -2.121431 2 C s 48 -1.982451 2 C px
150 1.901110 7 Cl s 125 1.850550 6 C s
6 -1.779936 1 Cl s 43 1.337663 2 C s
127 -1.333163 6 C py 121 -1.275657 6 C s
Vector 102 Occ=0.000000D+00 E= 8.081998D-01
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 14.072157 3 C s 125 -9.448237 6 C s
47 -9.366001 2 C s 129 7.431838 6 C s
51 7.378546 2 C s 80 -6.509274 3 C s
6 4.091172 1 Cl s 150 4.052844 7 Cl s
72 -3.433125 3 C s 22 -3.149120 1 Cl s
Vector 103 Occ=0.000000D+00 E= 8.488644D-01
MO Center= 5.8D-02, -7.9D-02, -4.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.850143 2 C s 125 -10.809224 6 C s
51 -10.367189 2 C s 129 10.374952 6 C s
6 -6.592146 1 Cl s 150 6.606638 7 Cl s
166 -3.748966 7 Cl s 22 3.721035 1 Cl s
43 -2.818973 2 C s 121 2.810262 6 C s
Vector 104 Occ=0.000000D+00 E= 8.658363D-01
MO Center= 1.7D-02, -2.4D-02, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.631094 3 C s 6 -6.585295 1 Cl s
150 -6.572711 7 Cl s 72 -4.922861 3 C s
47 -4.132098 2 C s 125 -4.152613 6 C s
51 -3.909633 2 C s 129 -3.873785 6 C s
22 3.185483 1 Cl s 166 3.175619 7 Cl s
Vector 105 Occ=0.000000D+00 E= 9.549549D-01
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.483126 6 C s 47 5.443085 2 C s
6 -4.513142 1 Cl s 150 4.507249 7 Cl s
83 -2.923104 3 C pz 48 2.203118 2 C px
126 2.179896 6 C px 82 2.094615 3 C py
127 2.071852 6 C py 49 2.040412 2 C py
Vector 106 Occ=0.000000D+00 E= 9.830241D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.272124 3 C s 47 -6.489906 2 C s
125 -6.356250 6 C s 78 -2.706832 3 C py
126 2.342014 6 C px 77 1.985578 3 C px
79 -1.748344 3 C pz 52 1.649973 2 C px
6 1.548991 1 Cl s 49 -1.533523 2 C py
Vector 107 Occ=0.000000D+00 E= 1.010722D+00
MO Center= -4.8D-01, 6.4D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.941679 2 C s 129 -5.890276 6 C s
125 -5.637711 6 C s 47 5.399806 2 C s
150 3.260132 7 Cl s 6 -3.186403 1 Cl s
52 2.615179 2 C px 184 -1.876147 8 H s
214 1.860378 11 H s 121 1.704062 6 C s
Vector 108 Occ=0.000000D+00 E= 1.017989D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.911111 3 C s 47 -5.114281 2 C s
125 -4.995934 6 C s 6 2.568409 1 Cl s
150 2.505424 7 Cl s 72 -2.354512 3 C s
78 -2.168716 3 C py 129 2.178294 6 C s
51 2.135487 2 C s 48 -2.104677 2 C px
Vector 109 Occ=0.000000D+00 E= 1.043489D+00
MO Center= -3.0D-01, 4.1D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.766366 2 C px 127 3.580792 6 C py
125 -2.929043 6 C s 47 2.912408 2 C s
129 -2.677980 6 C s 51 2.638699 2 C s
77 -2.323252 3 C px 193 2.265372 9 H s
203 -2.265479 10 H s 78 -2.181300 3 C py
Vector 110 Occ=0.000000D+00 E= 1.062760D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.194467 3 C s 47 -3.567055 2 C s
125 -3.582498 6 C s 76 3.517085 3 C s
51 -2.680405 2 C s 129 -2.638346 6 C s
128 1.978349 6 C pz 49 1.941597 2 C py
72 -1.691500 3 C s 183 1.400506 8 H s
Vector 111 Occ=0.000000D+00 E= 1.123370D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.814090 6 C s 47 -3.788929 2 C s
6 3.728964 1 Cl s 150 3.737988 7 Cl s
128 -2.461175 6 C pz 50 2.119404 2 C pz
43 1.441827 2 C s 121 1.447716 6 C s
61 1.399641 2 C dxx 78 1.398906 3 C py
Vector 112 Occ=0.000000D+00 E= 1.140995D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.647825 6 C py 47 3.472844 2 C s
125 -3.420642 6 C s 48 2.979940 2 C px
51 2.790466 2 C s 129 -2.772339 6 C s
6 -2.649805 1 Cl s 150 2.629000 7 Cl s
77 -2.136573 3 C px 50 -2.107623 2 C pz
Vector 113 Occ=0.000000D+00 E= 1.160979D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.120612 6 C s 51 4.056643 2 C s
128 2.802486 6 C pz 77 2.439238 3 C px
78 2.442951 3 C py 22 -2.320528 1 Cl s
166 2.326561 7 Cl s 50 2.097452 2 C pz
183 -1.810042 8 H s 213 1.804880 11 H s
Vector 114 Occ=0.000000D+00 E= 1.170356D+00
MO Center= -6.2D-01, 8.5D-01, 5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.089974 2 C s 129 -7.101011 6 C s
79 -5.836084 3 C pz 128 3.713417 6 C pz
78 3.211421 3 C py 81 2.598677 3 C px
49 -2.522772 2 C py 125 -2.438889 6 C s
98 -2.415944 4 H s 108 2.415188 5 H s
Vector 115 Occ=0.000000D+00 E= 1.180439D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.430208 3 C s 47 4.317888 2 C s
125 4.278482 6 C s 6 -3.297903 1 Cl s
150 -3.288338 7 Cl s 76 -1.841393 3 C s
61 -1.763956 2 C dxx 43 -1.750097 2 C s
121 -1.739516 6 C s 129 -1.524855 6 C s
Vector 116 Occ=0.000000D+00 E= 1.188629D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.995776 3 C s 51 -5.765807 2 C s
129 -5.745416 6 C s 47 -5.250949 2 C s
125 -5.219869 6 C s 80 5.105127 3 C s
78 -2.459342 3 C py 48 -2.208986 2 C px
22 2.098637 1 Cl s 166 2.087605 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.250984D+00
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.142499 2 C s 125 6.109370 6 C s
80 -4.004848 3 C s 76 -3.637913 3 C s
126 -3.198652 6 C px 50 3.084475 2 C pz
22 2.419359 1 Cl s 166 2.419782 7 Cl s
72 -2.240836 3 C s 90 -1.765893 3 C dxx
Vector 118 Occ=0.000000D+00 E= 1.256325D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.870079 6 C s 47 6.784397 2 C s
77 2.582056 3 C px 126 2.496926 6 C px
65 2.225931 2 C dyz 51 2.149773 2 C s
129 -2.140790 6 C s 48 2.086277 2 C px
131 2.080514 6 C py 52 1.969102 2 C px
Vector 119 Occ=0.000000D+00 E= 1.272586D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.047281 2 C s 125 -7.018728 6 C s
43 -2.939882 2 C s 121 2.932535 6 C s
64 -2.474453 2 C dyy 131 2.407290 6 C py
48 2.352037 2 C px 52 2.192363 2 C px
204 -2.056647 10 H s 194 2.031177 9 H s
Vector 120 Occ=0.000000D+00 E= 1.288414D+00
MO Center= -2.3D-01, 3.0D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.497472 3 C s 126 3.047827 6 C px
95 2.822871 3 C dzz 49 -2.414870 2 C py
22 -2.270614 1 Cl s 166 -2.262392 7 Cl s
93 2.063791 3 C dyy 90 1.967267 3 C dxx
97 -1.685969 4 H s 107 -1.665567 5 H s
Vector 121 Occ=0.000000D+00 E= 1.291650D+00
MO Center= -4.6D-01, 6.4D-01, 4.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.362895 3 C s 78 3.140951 3 C py
76 -2.525855 3 C s 63 2.336119 2 C dxz
77 -2.291494 3 C px 79 2.027988 3 C pz
139 2.009093 6 C dxx 43 1.892480 2 C s
121 1.901804 6 C s 150 1.783751 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.313114D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.712625 2 C s 129 -7.684687 6 C s
6 -3.337974 1 Cl s 150 3.328765 7 Cl s
126 -3.270746 6 C px 50 -2.808231 2 C pz
49 -1.922372 2 C py 130 1.857423 6 C px
83 1.816086 3 C pz 79 -1.797591 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.372982D+00
MO Center= -6.3D-01, 8.3D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.684401 2 C s 129 -5.492115 6 C s
79 -2.306939 3 C pz 125 -2.052922 6 C s
47 1.626896 2 C s 48 1.519032 2 C px
81 1.473171 3 C px 77 -1.455924 3 C px
203 -1.425147 10 H s 126 1.413879 6 C px
Vector 124 Occ=0.000000D+00 E= 1.379023D+00
MO Center= -2.8D-01, 3.9D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.635930 3 C s 47 5.408466 2 C s
125 5.256936 6 C s 129 -3.663752 6 C s
61 -3.576763 2 C dxx 43 -3.362785 2 C s
51 -3.359533 2 C s 121 -3.243710 6 C s
139 -3.129479 6 C dxx 94 2.885742 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.384095D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.518596 6 C s 51 4.459765 2 C s
77 3.579338 3 C px 48 2.251006 2 C px
63 2.164267 2 C dxz 126 2.129407 6 C px
6 -2.088888 1 Cl s 150 2.086110 7 Cl s
139 -1.915995 6 C dxx 47 1.687973 2 C s
Vector 126 Occ=0.000000D+00 E= 1.449623D+00
MO Center= -6.3D-01, 9.5D-01, 5.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.425052 6 C s 47 -3.086288 2 C s
98 2.955657 4 H s 108 -2.677795 5 H s
82 -2.287241 3 C py 81 -2.048037 3 C px
121 -1.958401 6 C s 79 1.881692 3 C pz
43 1.763841 2 C s 150 -1.744307 7 Cl s
Vector 127 Occ=0.000000D+00 E= 1.450133D+00
MO Center= -5.3D-01, 6.4D-01, 4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.743635 3 C s 76 3.429509 3 C s
47 -2.763713 2 C s 108 -2.535815 5 H s
125 -2.221628 6 C s 126 2.227074 6 C px
98 -2.112525 4 H s 140 2.046028 6 C dxy
204 -1.889612 10 H s 193 -1.842461 9 H s
Vector 128 Occ=0.000000D+00 E= 1.452973D+00
MO Center= -2.4D-01, 3.3D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.819963 6 C s 51 4.795658 2 C s
214 -2.966157 11 H s 184 -2.918138 8 H s
213 -2.418118 11 H s 183 -2.383198 8 H s
166 -2.232409 7 Cl s 22 -2.148727 1 Cl s
128 -1.898207 6 C pz 190 -1.840325 8 H py
Vector 129 Occ=0.000000D+00 E= 1.490257D+00
MO Center= -3.7D-01, 4.9D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.766204 2 C s 129 -13.753340 6 C s
47 -9.677317 2 C s 125 9.697897 6 C s
52 3.953059 2 C px 144 -3.444327 6 C dzz
130 3.426967 6 C px 49 -3.408312 2 C py
43 3.381334 2 C s 121 -3.387822 6 C s
Vector 130 Occ=0.000000D+00 E= 1.493399D+00
MO Center= -5.1D-01, 7.1D-01, 4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.441665 3 C s 51 -13.483942 2 C s
129 -13.545194 6 C s 72 3.102549 3 C s
43 -2.453265 2 C s 121 -2.454338 6 C s
93 2.069935 3 C dyy 130 2.039427 6 C px
22 1.969369 1 Cl s 166 1.977056 7 Cl s
Vector 131 Occ=0.000000D+00 E= 1.520979D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.617058 2 C s 129 -8.567998 6 C s
125 -6.471050 6 C s 47 6.348539 2 C s
22 -3.124167 1 Cl s 166 3.115384 7 Cl s
97 2.970386 4 H s 107 -2.932000 5 H s
79 2.141501 3 C pz 184 -2.020664 8 H s
Vector 132 Occ=0.000000D+00 E= 1.548817D+00
MO Center= -5.4D-01, 7.3D-01, 4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.751629 3 C s 47 -12.431624 2 C s
125 -12.377701 6 C s 80 8.139325 3 C s
72 -8.066983 3 C s 95 -6.223218 3 C dzz
93 -6.167369 3 C dyy 90 -5.786222 3 C dxx
43 3.733982 2 C s 121 3.738724 6 C s
Vector 133 Occ=0.000000D+00 E= 1.583647D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.647401 3 C s 47 3.371240 2 C s
125 3.360364 6 C s 64 -2.578411 2 C dyy
93 -2.197931 3 C dyy 94 -2.106254 3 C dyz
141 2.093122 6 C dxz 150 -2.061720 7 Cl s
6 -2.048153 1 Cl s 92 2.041278 3 C dxz
Vector 134 Occ=0.000000D+00 E= 1.587810D+00
MO Center= -3.8D-01, 5.2D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.333272 2 C s 129 -14.326200 6 C s
22 -3.867155 1 Cl s 166 3.820877 7 Cl s
97 -3.297034 4 H s 107 3.289515 5 H s
47 2.961521 2 C s 184 -2.948793 8 H s
125 -2.910608 6 C s 214 2.908815 11 H s
Vector 135 Occ=0.000000D+00 E= 1.633740D+00
MO Center= -3.6D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.224397 3 C s 76 7.803209 3 C s
51 6.371032 2 C s 129 6.302175 6 C s
95 -3.096515 3 C dzz 72 -3.010849 3 C s
64 2.949448 2 C dyy 43 2.821696 2 C s
141 -2.819103 6 C dxz 121 2.781611 6 C s
Vector 136 Occ=0.000000D+00 E= 1.647667D+00
MO Center= -8.5D-02, 1.2D-01, 8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.501875 2 C s 125 -8.425904 6 C s
61 -4.157072 2 C dxx 150 -3.324147 7 Cl s
6 3.305791 1 Cl s 193 3.315158 9 H s
203 -3.319255 10 H s 43 -3.296563 2 C s
121 3.304249 6 C s 142 3.023229 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.675330D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.628250 3 C s 80 -8.632852 3 C s
72 -6.431838 3 C s 125 -5.867470 6 C s
47 -5.756536 2 C s 93 -4.085567 3 C dyy
95 -3.862067 3 C dzz 78 -3.710225 3 C py
97 3.554049 4 H s 107 3.570383 5 H s
Vector 138 Occ=0.000000D+00 E= 1.788753D+00
MO Center= 1.8D-01, -2.4D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.132250 1 Cl s 150 12.164585 7 Cl s
22 -7.665567 1 Cl s 166 -7.677485 7 Cl s
80 4.590428 3 C s 51 4.172468 2 C s
129 4.181277 6 C s 37 -3.800845 1 Cl dzz
179 -3.770612 7 Cl dyy 181 -3.757998 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.818404D+00
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.699986 1 Cl s 150 -11.663443 7 Cl s
47 -5.658545 2 C s 125 5.661262 6 C s
22 -5.001525 1 Cl s 166 4.980446 7 Cl s
51 4.354560 2 C s 129 -4.323477 6 C s
37 -3.536914 1 Cl dzz 179 3.500724 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.281987D+00
MO Center= 1.9D-01, -2.6D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.500463 1 Cl py 14 -1.330865 1 Cl py
47 1.297859 2 C s 125 -1.297727 6 C s
162 -1.151297 7 Cl pz 159 1.029054 7 Cl pz
160 0.971452 7 Cl px 20 -0.962321 1 Cl py
185 0.903696 8 H s 215 -0.897543 11 H s
Vector 141 Occ=0.000000D+00 E= 2.285260D+00
MO Center= 2.0D-01, -2.7D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.645997 3 C s 17 -1.336148 1 Cl py
162 -1.325383 7 Cl pz 76 1.233980 3 C s
14 1.176908 1 Cl py 159 1.153868 7 Cl pz
165 0.837214 7 Cl pz 16 0.808026 1 Cl px
20 0.790740 1 Cl py 91 0.777028 3 C dxy
Vector 142 Occ=0.000000D+00 E= 2.322790D+00
MO Center= 9.5D-02, -2.4D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.047918 3 C s 166 -2.574475 7 Cl s
22 -2.376165 1 Cl s 76 -1.549288 3 C s
54 -1.240352 2 C pz 160 -1.093477 7 Cl px
16 1.071711 1 Cl px 82 -1.058924 3 C py
157 0.952092 7 Cl px 13 -0.934182 1 Cl px
Vector 143 Occ=0.000000D+00 E= 2.323687D+00
MO Center= 3.3D-01, -3.3D-01, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.911975 2 C s 129 -2.864423 6 C s
16 -1.397460 1 Cl px 185 -1.396004 8 H s
22 -1.316821 1 Cl s 215 1.321693 11 H s
13 1.207286 1 Cl px 161 -1.152717 7 Cl py
158 1.000900 7 Cl py 160 -0.999456 7 Cl px
Vector 144 Occ=0.000000D+00 E= 2.351419D+00
MO Center= 1.5D-01, -2.0D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.103488 3 C s 51 -2.014811 2 C s
129 -2.019962 6 C s 22 -0.986054 1 Cl s
166 -0.990791 7 Cl s 125 -0.982872 6 C s
47 -0.962058 2 C s 16 0.910637 1 Cl px
172 0.826076 7 Cl dxz 195 0.786088 9 H s
Vector 145 Occ=0.000000D+00 E= 2.372871D+00
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.130101 2 C s 129 -2.114269 6 C s
83 -1.246848 3 C pz 82 1.167808 3 C py
125 1.019946 6 C s 47 -1.014823 2 C s
99 -0.876359 4 H s 109 0.877702 5 H s
98 -0.853377 4 H s 108 0.853461 5 H s
Vector 146 Occ=0.000000D+00 E= 2.399768D+00
MO Center= 2.1D-01, -2.9D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.746462 2 C s 125 -2.755793 6 C s
6 -1.100272 1 Cl s 150 1.096504 7 Cl s
43 -1.009635 2 C s 121 1.007624 6 C s
27 -0.920393 1 Cl dxy 171 0.872859 7 Cl dxy
61 -0.821376 2 C dxx 172 0.824509 7 Cl dxz
Vector 147 Occ=0.000000D+00 E= 2.406400D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.891917 3 C s 47 -1.571138 2 C s
125 -1.578202 6 C s 18 -1.386411 1 Cl pz
80 1.221792 3 C s 161 -1.202635 7 Cl py
15 1.011324 1 Cl pz 72 -0.954169 3 C s
158 0.886736 7 Cl py 93 -0.763824 3 C dyy
Vector 148 Occ=0.000000D+00 E= 2.416144D+00
MO Center= 2.3D-01, -3.2D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.058939 3 C s 76 7.932240 3 C s
47 -4.084677 2 C s 125 -4.064186 6 C s
51 -3.908759 2 C s 129 -3.917572 6 C s
72 -2.259006 3 C s 126 1.308025 6 C px
93 -1.289656 3 C dyy 95 -1.223181 3 C dzz
Vector 149 Occ=0.000000D+00 E= 2.455904D+00
MO Center= 1.5D-01, -2.1D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.982205 2 C s 129 -2.957661 6 C s
22 -1.709247 1 Cl s 166 1.702674 7 Cl s
18 1.348135 1 Cl pz 131 1.329087 6 C py
52 1.098418 2 C px 15 -0.988927 1 Cl pz
174 0.857586 7 Cl dyz 161 -0.849119 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.491453D+00
MO Center= 1.1D-01, -1.4D-01, -8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.306210 6 C s 51 2.294691 2 C s
125 1.136685 6 C s 47 -1.125381 2 C s
82 1.111823 3 C py 83 -1.115834 3 C pz
30 0.944227 1 Cl dyz 99 -0.916923 4 H s
109 0.918964 5 H s 36 -0.855642 1 Cl dyz
Vector 151 Occ=0.000000D+00 E= 2.525867D+00
MO Center= 1.6D-01, -2.2D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.177849 2 C s 129 -3.193053 6 C s
52 1.958878 2 C px 132 1.423956 6 C pz
131 1.211782 6 C py 185 -1.106931 8 H s
215 1.106035 11 H s 184 -1.046705 8 H s
214 1.043607 11 H s 28 1.035830 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.533286D+00
MO Center= 1.4D-01, -1.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.695560 3 C s 80 2.809868 3 C s
129 -2.591703 6 C s 51 -2.558478 2 C s
72 -2.270637 3 C s 47 -2.135202 2 C s
125 -2.123010 6 C s 78 -1.638718 3 C py
95 -1.418781 3 C dzz 93 -1.330856 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.578956D+00
MO Center= 5.0D-02, -6.1D-02, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.725445 3 C s 51 -3.483091 2 C s
129 -3.457109 6 C s 76 -1.648778 3 C s
125 1.532547 6 C s 47 1.510006 2 C s
6 -1.267653 1 Cl s 150 -1.266535 7 Cl s
34 -1.016480 1 Cl dxz 28 0.995401 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.700749D+00
MO Center= 2.9D-02, -5.6D-02, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.203088 1 Cl s 150 -4.145382 7 Cl s
51 -2.994562 2 C s 129 2.946099 6 C s
47 -2.916905 2 C s 125 2.888052 6 C s
50 1.838266 2 C pz 127 -1.427780 6 C py
185 1.394770 8 H s 215 -1.391069 11 H s
Vector 155 Occ=0.000000D+00 E= 2.713288D+00
MO Center= 1.2D-01, -1.5D-01, -7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.558404 7 Cl s 6 4.496550 1 Cl s
76 -3.698438 3 C s 129 -2.833896 6 C s
51 -2.788249 2 C s 50 1.772692 2 C pz
22 1.413563 1 Cl s 166 1.418924 7 Cl s
127 1.389486 6 C py 35 -1.223265 1 Cl dyy
Vector 156 Occ=0.000000D+00 E= 2.763506D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.470787 2 C s 125 -4.466014 6 C s
6 -2.764190 1 Cl s 150 2.750083 7 Cl s
213 2.404235 11 H s 183 -2.384390 8 H s
78 1.456240 3 C py 79 -1.359980 3 C pz
193 -1.281271 9 H s 203 1.196217 10 H s
Vector 157 Occ=0.000000D+00 E= 2.778221D+00
MO Center= -2.1D-01, 2.9D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.629320 3 C s 203 3.103693 10 H s
193 3.077035 9 H s 80 -1.924417 3 C s
48 1.392239 2 C px 125 -1.156017 6 C s
72 -1.146219 3 C s 199 1.122423 9 H px
52 -1.069159 2 C px 47 -1.047215 2 C s
Vector 158 Occ=0.000000D+00 E= 2.833271D+00
MO Center= -4.3D-01, 5.8D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.246680 3 C s 51 -5.564346 2 C s
129 -5.563726 6 C s 76 -4.886908 3 C s
97 3.108582 4 H s 107 3.117962 5 H s
47 2.991782 2 C s 125 2.996900 6 C s
183 -2.515459 8 H s 213 -2.518890 11 H s
Vector 159 Occ=0.000000D+00 E= 2.885718D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.586539 2 C s 129 -6.567670 6 C s
125 -2.759311 6 C s 193 2.752382 9 H s
203 -2.733647 10 H s 47 2.710641 2 C s
48 2.370007 2 C px 97 -2.283325 4 H s
107 2.290236 5 H s 22 -1.990055 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.944547D+00
MO Center= -4.1D-01, 6.1D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.604964 6 C s 51 2.276194 2 C s
47 -2.176742 2 C s 183 2.042363 8 H s
125 -1.916752 6 C s 213 1.912782 11 H s
97 1.404541 4 H s 107 1.333873 5 H s
203 1.307712 10 H s 78 -1.251555 3 C py
Vector 161 Occ=0.000000D+00 E= 2.947064D+00
MO Center= -3.4D-01, 4.2D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.796122 2 C s 129 -2.562170 6 C s
125 -2.277297 6 C s 47 2.063190 2 C s
6 -1.907911 1 Cl s 150 1.907239 7 Cl s
79 -1.311528 3 C pz 48 1.282588 2 C px
213 1.270404 11 H s 183 -1.081552 8 H s
Vector 162 Occ=0.000000D+00 E= 2.967831D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.150829 2 C s 129 -3.139680 6 C s
193 3.107954 9 H s 203 -3.112200 10 H s
48 2.953216 2 C px 97 2.644563 4 H s
107 -2.618874 5 H s 127 2.478563 6 C py
47 2.377211 2 C s 125 -2.378719 6 C s
Vector 163 Occ=0.000000D+00 E= 3.076190D+00
MO Center= -3.8D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.210966 3 C s 193 -2.053466 9 H s
203 -2.058374 10 H s 47 1.987608 2 C s
125 1.986032 6 C s 51 -1.507664 2 C s
129 -1.510523 6 C s 213 -0.748126 11 H s
183 -0.736396 8 H s 98 -0.660685 4 H s
Vector 164 Occ=0.000000D+00 E= 3.237467D+00
MO Center= -3.0D-01, 4.3D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.214113 11 H s 183 2.201425 8 H s
76 -1.803420 3 C s 128 1.219765 6 C pz
141 1.056986 6 C dxz 129 0.995536 6 C s
51 0.983545 2 C s 49 0.930430 2 C py
62 0.869240 2 C dxy 64 -0.816717 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.242010D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.068600 9 H s 203 2.068860 10 H s
97 2.050817 4 H s 107 -2.051921 5 H s
79 1.924418 3 C pz 48 -1.467847 2 C px
125 1.443756 6 C s 47 -1.417184 2 C s
128 -1.393649 6 C pz 78 -1.279575 3 C py
Vector 166 Occ=0.000000D+00 E= 3.308038D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.114783 3 C s 125 -3.602584 6 C s
47 -3.572283 2 C s 80 3.165770 3 C s
51 -1.967606 2 C s 129 -1.939815 6 C s
78 -1.561225 3 C py 107 1.502612 5 H s
97 1.490488 4 H s 126 1.365091 6 C px
Vector 167 Occ=0.000000D+00 E= 3.322340D+00
MO Center= -4.4D-01, 6.2D-01, 4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.597505 2 C pz 47 1.450518 2 C s
125 -1.388929 6 C s 77 1.339689 3 C px
126 1.225595 6 C px 82 -1.082503 3 C py
81 -1.025799 3 C px 78 0.945339 3 C py
128 0.926893 6 C pz 131 0.896667 6 C py
Vector 168 Occ=0.000000D+00 E= 3.347999D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.824520 6 C py 77 -1.417642 3 C px
18 -1.391817 1 Cl pz 79 -1.342367 3 C pz
50 -1.317722 2 C pz 97 -1.307959 4 H s
107 1.299888 5 H s 49 -1.288872 2 C py
6 -1.231556 1 Cl s 48 1.231020 2 C px
Vector 169 Occ=0.000000D+00 E= 3.370283D+00
MO Center= -2.1D-01, 2.8D-01, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.774786 3 C s 51 -2.074538 2 C s
129 -2.081693 6 C s 50 -1.728228 2 C pz
80 1.576994 3 C s 46 -1.553000 2 C pz
18 -1.423014 1 Cl pz 124 1.243000 6 C pz
121 -1.207248 6 C s 43 -1.190985 2 C s
Vector 170 Occ=0.000000D+00 E= 3.429696D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.110930 2 C s 125 -4.087827 6 C s
203 -2.591279 10 H s 193 2.575548 9 H s
43 -2.560943 2 C s 121 2.557555 6 C s
61 -2.139634 2 C dxx 183 2.020845 8 H s
213 -2.006650 11 H s 126 1.876644 6 C px
Vector 171 Occ=0.000000D+00 E= 3.451132D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.059549 3 C s 125 -2.360845 6 C s
47 -2.296347 2 C s 129 2.105358 6 C s
51 2.072246 2 C s 80 -1.998212 3 C s
78 -1.475192 3 C py 193 1.337708 9 H s
203 1.304920 10 H s 62 -1.214174 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.481642D+00
MO Center= -3.9D-01, 4.8D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.752851 3 C s 51 -3.064176 2 C s
129 -2.906172 6 C s 126 -1.300845 6 C px
72 -1.115741 3 C s 62 1.052025 2 C dxy
94 -1.000246 3 C dyz 48 0.967877 2 C px
90 -0.880612 3 C dxx 76 -0.854132 3 C s
Vector 173 Occ=0.000000D+00 E= 3.485256D+00
MO Center= -2.4D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.347307 6 C s 51 -2.093670 2 C s
47 1.845498 2 C s 125 -1.841243 6 C s
43 -1.015722 2 C s 121 0.992556 6 C s
65 0.976691 2 C dyz 137 0.920211 6 C dyz
140 0.879752 6 C dxy 144 0.866059 6 C dzz
Vector 174 Occ=0.000000D+00 E= 3.523491D+00
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.976257 2 C s 129 -3.944432 6 C s
79 -2.189835 3 C pz 49 -1.595941 2 C py
62 -1.581379 2 C dxy 183 -1.450753 8 H s
213 1.444917 11 H s 78 1.297279 3 C py
193 -1.205988 9 H s 203 1.207673 10 H s
Vector 175 Occ=0.000000D+00 E= 3.565107D+00
MO Center= -6.6D-01, 9.0D-01, 5.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -3.706726 3 C px 51 3.442245 2 C s
129 -3.407446 6 C s 125 3.126549 6 C s
47 -3.065807 2 C s 81 1.930619 3 C px
79 -1.632657 3 C pz 78 -1.604046 3 C py
49 -1.514421 2 C py 126 -1.504046 6 C px
Vector 176 Occ=0.000000D+00 E= 3.569669D+00
MO Center= -4.2D-01, 6.1D-01, 4.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.574346 6 C s 51 3.494363 2 C s
213 2.543273 11 H s 183 -2.473834 8 H s
107 1.906387 5 H s 128 1.902871 6 C pz
97 -1.856897 4 H s 124 1.823128 6 C pz
48 1.804659 2 C px 203 -1.616177 10 H s
Vector 177 Occ=0.000000D+00 E= 3.571994D+00
MO Center= -4.2D-01, 5.5D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.195058 8 H s 213 2.106361 11 H s
80 1.889338 3 C s 72 -1.670996 3 C s
49 1.638577 2 C py 92 -1.611700 3 C dxz
97 1.578397 4 H s 129 -1.543192 6 C s
51 -1.528853 2 C s 107 1.530098 5 H s
Vector 178 Occ=0.000000D+00 E= 3.587473D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.098266 3 C s 80 1.833903 3 C s
47 -1.822309 2 C s 125 -1.730359 6 C s
94 1.551808 3 C dyz 126 1.512994 6 C px
92 1.468188 3 C dxz 50 -1.142275 2 C pz
65 -1.112472 2 C dyz 78 -1.082648 3 C py
Vector 179 Occ=0.000000D+00 E= 3.663058D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.571665 3 C s 72 2.492007 3 C s
97 -2.448209 4 H s 107 -2.431305 5 H s
47 -2.173404 2 C s 125 -2.160366 6 C s
126 1.892939 6 C px 92 -1.795019 3 C dxz
93 1.765042 3 C dyy 193 -1.686569 9 H s
Vector 180 Occ=0.000000D+00 E= 3.678051D+00
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.742452 3 C dxy 85 -1.386229 3 C dxy
63 1.254416 2 C dxz 80 1.255722 3 C s
140 1.020294 6 C dxy 97 0.972984 4 H s
92 0.961035 3 C dxz 107 0.950748 5 H s
94 -0.864194 3 C dyz 141 0.812740 6 C dxz
Vector 181 Occ=0.000000D+00 E= 3.731307D+00
MO Center= -5.1D-01, 6.9D-01, 4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.601516 4 H s 107 -3.601559 5 H s
51 3.427598 2 C s 129 -3.428828 6 C s
75 2.402554 3 C pz 125 2.332286 6 C s
47 -2.318742 2 C s 92 -2.109169 3 C dxz
93 -1.887233 3 C dyy 79 1.850400 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.754155D+00
MO Center= -2.5D-01, 3.9D-01, 2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.693350 2 C s 129 -2.639292 6 C s
47 -2.089553 2 C s 125 1.877790 6 C s
63 -1.644582 2 C dxz 143 1.538552 6 C dyz
203 -1.541680 10 H s 141 1.393038 6 C dxz
140 1.267038 6 C dxy 48 -1.087404 2 C px
Vector 183 Occ=0.000000D+00 E= 3.759555D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.773907 9 H s 203 2.547571 10 H s
95 -2.415134 3 C dzz 76 2.147774 3 C s
61 -2.070561 2 C dxx 94 1.956361 3 C dyz
72 -1.880308 3 C s 213 -1.850035 11 H s
183 -1.676698 8 H s 48 1.563364 2 C px
Vector 184 Occ=0.000000D+00 E= 3.853183D+00
MO Center= -5.3D-01, 7.3D-01, 4.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.437111 3 C s 51 -4.723706 2 C s
129 -4.691545 6 C s 98 -1.138903 4 H s
108 -1.136688 5 H s 122 -1.094489 6 C px
130 0.991106 6 C px 91 -0.985424 3 C dxy
203 0.937102 10 H s 193 0.918665 9 H s
Vector 185 Occ=0.000000D+00 E= 3.893859D+00
MO Center= -1.1D-01, 1.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.151287 6 C s 51 2.122417 2 C s
48 1.236997 2 C px 52 1.202084 2 C px
125 -1.146584 6 C s 47 1.133894 2 C s
128 1.094828 6 C pz 79 -0.965221 3 C pz
6 -0.959557 1 Cl s 150 0.958048 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.947873D+00
MO Center= -2.4D-01, 3.1D-01, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.117143 3 C s 129 -1.847684 6 C s
51 -1.830736 2 C s 76 1.712607 3 C s
125 -0.961411 6 C s 47 -0.945315 2 C s
57 -0.582465 2 C dxz 48 -0.571640 2 C px
22 0.553101 1 Cl s 166 0.555268 7 Cl s
Vector 187 Occ=0.000000D+00 E= 3.956107D+00
MO Center= -3.7D-01, 5.2D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.871928 2 C s 125 -0.848881 6 C s
141 -0.681357 6 C dxz 129 0.660594 6 C s
51 -0.645576 2 C s 62 0.636427 2 C dxy
79 -0.545412 3 C pz 213 -0.510766 11 H s
183 0.507216 8 H s 140 -0.495587 6 C dxy
Vector 188 Occ=0.000000D+00 E= 4.001344D+00
MO Center= -6.1D-01, 8.5D-01, 5.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.598293 3 C s 129 -2.733496 6 C s
51 -2.718464 2 C s 76 -1.731212 3 C s
97 -1.178200 4 H s 107 -1.176962 5 H s
78 1.169248 3 C py 72 1.090533 3 C s
108 -0.976420 5 H s 98 -0.960321 4 H s
Vector 189 Occ=0.000000D+00 E= 4.019303D+00
MO Center= -8.0D-01, 1.1D+00, 7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.338305 3 C pz 193 -1.225114 9 H s
203 1.224399 10 H s 98 1.056450 4 H s
79 1.041570 3 C pz 108 -1.035431 5 H s
78 -1.017260 3 C py 61 0.974289 2 C dxx
43 0.896850 2 C s 121 -0.898883 6 C s
Vector 190 Occ=0.000000D+00 E= 4.055456D+00
MO Center= -7.0D-01, 9.6D-01, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.165550 3 C s 129 -1.926217 6 C s
51 -1.906986 2 C s 82 -0.666276 3 C py
97 -0.611448 4 H s 107 -0.602907 5 H s
128 0.603199 6 C pz 150 -0.591141 7 Cl s
6 -0.586643 1 Cl s 100 -0.582825 4 H px
Vector 191 Occ=0.000000D+00 E= 4.095368D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.944660 2 C s 129 -2.918447 6 C s
79 -1.603310 3 C pz 49 -1.125328 2 C py
6 0.965105 1 Cl s 150 -0.962112 7 Cl s
47 -0.891269 2 C s 125 0.871493 6 C s
81 0.831630 3 C px 126 -0.830229 6 C px
Vector 192 Occ=0.000000D+00 E= 4.122256D+00
MO Center= -3.2D-01, 4.3D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.467640 2 C s 129 -2.434026 6 C s
50 -1.148270 2 C pz 127 0.980272 6 C py
81 0.843471 3 C px 82 0.806105 3 C py
77 -0.799420 3 C px 191 0.655241 8 H pz
130 0.647567 6 C px 108 0.610245 5 H s
Vector 193 Occ=0.000000D+00 E= 4.125714D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.391393 3 C s 50 -1.440434 2 C pz
80 1.277117 3 C s 72 -1.242646 3 C s
125 -1.087061 6 C s 47 -1.063187 2 C s
127 -0.988823 6 C py 6 -0.952718 1 Cl s
150 -0.939605 7 Cl s 93 -0.908624 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.202259D+00
MO Center= -5.2D-01, 7.3D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.499054 2 C s 129 -3.508994 6 C s
22 -1.216011 1 Cl s 166 1.219497 7 Cl s
193 -1.202809 9 H s 203 1.202259 10 H s
77 -1.188046 3 C px 122 -1.046266 6 C px
81 0.767766 3 C px 209 -0.745274 10 H px
Vector 195 Occ=0.000000D+00 E= 4.225236D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.404115 3 C s 47 -2.860223 2 C s
125 -2.832877 6 C s 80 2.559412 3 C s
78 -1.377561 3 C py 72 -1.243231 3 C s
48 -1.189590 2 C px 51 -1.118632 2 C s
126 1.104750 6 C px 129 -1.052977 6 C s
Vector 196 Occ=0.000000D+00 E= 4.262245D+00
MO Center= -5.2D-01, 7.1D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.429765 2 C s 129 -4.423430 6 C s
22 -2.086919 1 Cl s 166 2.083247 7 Cl s
125 -1.666363 6 C s 47 1.655375 2 C s
6 1.193138 1 Cl s 150 -1.188923 7 Cl s
73 -1.091902 3 C px 184 -1.025835 8 H s
Vector 197 Occ=0.000000D+00 E= 4.310245D+00
MO Center= -4.5D-01, 6.1D-01, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.721603 3 C s 76 2.543712 3 C s
72 -1.387659 3 C s 78 -1.339797 3 C py
95 -1.140682 3 C dzz 77 0.976714 3 C px
47 0.910373 2 C s 61 -0.914025 2 C dxx
125 0.906793 6 C s 126 -0.905009 6 C px
Vector 198 Occ=0.000000D+00 E= 4.487722D+00
MO Center= -1.6D-01, 2.1D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.982076 1 Cl s 150 5.985416 7 Cl s
22 -4.008026 1 Cl s 51 4.020793 2 C s
129 4.025533 6 C s 166 -4.009920 7 Cl s
5 2.895507 1 Cl s 149 2.896903 7 Cl s
37 -2.302917 1 Cl dzz 179 -2.250120 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.561417D+00
MO Center= 1.9D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.644704 1 Cl s 150 -8.560845 7 Cl s
5 4.708174 1 Cl s 149 -4.663503 7 Cl s
32 -3.236885 1 Cl dxx 35 -3.218985 1 Cl dyy
176 3.198760 7 Cl dxx 181 3.157566 7 Cl dzz
37 -3.136532 1 Cl dzz 179 3.143961 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.576840D+00
MO Center= -2.1D-02, 4.3D-02, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.558714 7 Cl s 6 6.452651 1 Cl s
149 3.476781 7 Cl s 5 3.417164 1 Cl s
176 -2.455659 7 Cl dxx 32 -2.434556 1 Cl dxx
35 -2.428671 1 Cl dyy 181 -2.411834 7 Cl dzz
179 -2.383663 7 Cl dyy 37 -2.270367 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.816316D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.546114 6 C s 51 5.497305 2 C s
22 -1.955045 1 Cl s 166 1.958566 7 Cl s
73 1.417641 3 C px 122 1.155676 6 C px
214 0.999435 11 H s 77 0.993550 3 C px
184 -0.994946 8 H s 45 0.986782 2 C py
Vector 202 Occ=0.000000D+00 E= 4.907533D+00
MO Center= -4.8D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.561707 3 C s 51 -3.636097 2 C s
129 -3.581666 6 C s 76 -1.842430 3 C s
72 1.443307 3 C s 47 1.373949 2 C s
125 1.379083 6 C s 90 1.165467 3 C dxx
93 0.984404 3 C dyy 95 0.921738 3 C dzz
Vector 203 Occ=0.000000D+00 E= 5.034053D+00
MO Center= -2.8D-01, 2.5D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.194734 6 C s 51 2.131908 2 C s
52 1.464030 2 C px 131 1.018965 6 C py
184 -0.938596 8 H s 214 0.905739 11 H s
132 0.840948 6 C pz 183 0.836156 8 H s
213 -0.813149 11 H s 124 -0.726704 6 C pz
Vector 204 Occ=0.000000D+00 E= 5.035787D+00
MO Center= -3.0D-01, 5.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.719002 3 C s 51 -1.353312 2 C s
76 -1.265144 3 C s 129 -1.217030 6 C s
72 1.132833 3 C s 44 -1.066943 2 C px
203 -0.938169 10 H s 193 -0.926823 9 H s
95 0.895649 3 C dzz 93 0.882027 3 C dyy
Vector 205 Occ=0.000000D+00 E= 5.097443D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.338758 6 C s 51 2.323966 2 C s
82 1.232780 3 C py 75 1.214195 3 C pz
97 1.106849 4 H s 107 -1.107865 5 H s
83 -1.060130 3 C pz 98 -1.043084 4 H s
108 1.040330 5 H s 74 -0.893203 3 C py
Vector 206 Occ=0.000000D+00 E= 8.764841D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.419608 2 C s 125 -6.387979 6 C s
43 4.227287 2 C s 121 -4.183425 6 C s
55 -2.270154 2 C dxx 58 -2.277211 2 C dyy
60 -2.281432 2 C dzz 136 2.260893 6 C dyy
138 2.260708 6 C dzz 133 2.246344 6 C dxx
Vector 207 Occ=0.000000D+00 E= 8.772601D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.165673 6 C s 47 4.082170 2 C s
121 4.077986 6 C s 43 4.023153 2 C s
76 3.620250 3 C s 72 3.337574 3 C s
133 -2.023131 6 C dxx 136 -1.996881 6 C dyy
138 -1.992208 6 C dzz 55 -1.971211 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.851459D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.709881 3 C s 72 5.013240 3 C s
47 -4.200119 2 C s 125 -4.164265 6 C s
87 -2.769673 3 C dyy 89 -2.775152 3 C dzz
84 -2.738918 3 C dxx 95 -2.636164 3 C dzz
93 -2.576227 3 C dyy 90 -2.498536 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.432940D+01
MO Center= 2.1D-01, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.826021 1 Cl s 150 3.754082 7 Cl s
5 3.437233 1 Cl s 149 3.371839 7 Cl s
3 -2.243802 1 Cl s 147 -2.201719 7 Cl s
26 -1.872370 1 Cl dxx 29 -1.871344 1 Cl dyy
31 -1.879440 1 Cl dzz 170 -1.838910 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.433969D+01
MO Center= 2.5D-01, -3.1D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.815280 7 Cl s 6 -3.743965 1 Cl s
149 3.487490 7 Cl s 5 -3.423074 1 Cl s
147 -2.243899 7 Cl s 3 2.201815 1 Cl s
170 -1.881787 7 Cl dxx 173 -1.884328 7 Cl dyy
175 -1.882588 7 Cl dzz 26 1.845191 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.599124D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.121278 1 Cl py 8 2.104468 1 Cl py
156 2.061689 7 Cl pz 153 2.045462 7 Cl pz
14 -1.512493 1 Cl py 159 -1.471283 7 Cl pz
10 -1.207828 1 Cl px 7 -1.198341 1 Cl px
154 -0.982607 7 Cl px 151 -0.974719 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.602006D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.334962 1 Cl py 8 2.316939 1 Cl py
156 -1.875815 7 Cl pz 153 -1.861426 7 Cl pz
14 -1.666797 1 Cl py 154 1.440720 7 Cl px
151 1.429512 7 Cl px 159 1.339677 7 Cl pz
157 -1.027820 7 Cl px 17 0.913595 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.614615D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.337503 1 Cl px 7 2.322200 1 Cl px
13 -1.685773 1 Cl px 154 1.692292 7 Cl px
151 1.681039 7 Cl px 155 1.602869 7 Cl py
152 1.592485 7 Cl py 157 -1.219050 7 Cl px
158 -1.157158 7 Cl py 129 1.109021 6 C s
Vector 214 Occ=0.000000D+00 E= 2.617849D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.233157 3 C s 10 2.093012 1 Cl px
7 2.079831 1 Cl px 154 -2.051579 7 Cl px
151 -2.038492 7 Cl px 13 -1.511894 1 Cl px
157 1.480188 7 Cl px 155 -1.277131 7 Cl py
152 -1.269174 7 Cl py 11 1.217950 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.712779D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.488189 1 Cl pz 12 2.481451 1 Cl pz
152 1.959378 7 Cl py 15 -1.945669 1 Cl pz
155 1.953980 7 Cl py 158 -1.533524 7 Cl py
18 1.463710 1 Cl pz 153 -1.281094 7 Cl pz
156 -1.277528 7 Cl pz 76 -1.245331 3 C s
Vector 216 Occ=0.000000D+00 E= 2.742448D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538410 1 Cl pz 12 2.525852 1 Cl pz
47 -2.191900 2 C s 125 2.191437 6 C s
15 -2.010703 1 Cl pz 152 -1.817529 7 Cl py
155 -1.808245 7 Cl py 18 1.547253 1 Cl pz
158 1.443506 7 Cl py 153 1.429729 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.494194D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.934570 3 C s 125 3.954740 6 C s
47 3.929859 2 C s 72 3.789337 3 C s
43 3.310280 2 C s 121 3.320757 6 C s
68 -2.886683 3 C s 39 -2.437360 2 C s
117 -2.447641 6 C s 80 -2.138954 3 C s
Vector 218 Occ=0.000000D+00 E= 3.512651D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.564311 2 C s 125 -7.561505 6 C s
43 3.528512 2 C s 121 -3.520207 6 C s
39 -3.192937 2 C s 117 3.188566 6 C s
61 -2.456349 2 C dxx 142 2.403344 6 C dyy
66 -2.273680 2 C dzz 144 2.245028 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.566911D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.708265 3 C s 47 -5.917705 2 C s
125 -5.901592 6 C s 72 3.569782 3 C s
68 -3.505500 3 C s 95 -2.713893 3 C dzz
80 2.647744 3 C s 93 -2.638121 3 C dyy
90 -2.565350 3 C dxx 87 -2.148808 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.213101D+02
MO Center= 1.9D-01, -3.0D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.420848 1 Cl s 146 1.377544 7 Cl s
3 -1.267779 1 Cl s 147 -1.229131 7 Cl s
1 -1.116631 1 Cl s 145 -1.082600 7 Cl s
6 0.866792 1 Cl s 150 0.840425 7 Cl s
5 0.773514 1 Cl s 149 0.749614 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.213185D+02
MO Center= 2.6D-01, -3.2D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.420913 7 Cl s 2 1.377611 1 Cl s
147 1.268099 7 Cl s 3 -1.229464 1 Cl s
145 1.116644 7 Cl s 1 -1.082613 1 Cl s
150 -0.862402 7 Cl s 6 0.836072 1 Cl s
149 -0.784590 7 Cl s 5 0.761020 1 Cl s
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.017996D+02
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653839 1 Cl s 1 0.411809 1 Cl s
Vector 2 Occ=1.000000D+00 E=-1.017993D+02
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.653839 7 Cl s 145 0.411809 7 Cl s
Vector 3 Occ=1.000000D+00 E=-1.032601D+01
MO Center= 8.2D-01, 8.2D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.565161 6 C s 117 0.455349 6 C s
125 0.058202 6 C s
Vector 4 Occ=1.000000D+00 E=-1.032579D+01
MO Center= -1.3D+00, -1.6D-01, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565160 2 C s 39 0.455346 2 C s
47 0.058160 2 C s
Vector 5 Occ=1.000000D+00 E=-1.027091D+01
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565124 3 C s 68 0.455101 3 C s
76 0.064918 3 C s
Vector 6 Occ=1.000000D+00 E=-9.606808D+00
MO Center= -9.0D-01, -9.8D-03, -1.9D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.609999 1 Cl s 3 0.503256 1 Cl s
2 -0.328092 1 Cl s 1 -0.121801 1 Cl s
Vector 7 Occ=1.000000D+00 E=-9.606553D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.609999 7 Cl s 147 0.503255 7 Cl s
146 -0.328092 7 Cl s 145 -0.121801 7 Cl s
Vector 8 Occ=1.000000D+00 E=-7.342188D+00
MO Center= -9.0D-01, -9.6D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.196512 1 Cl pz 12 0.321272 1 Cl pz
7 -0.270507 1 Cl px 8 -0.104248 1 Cl py
10 -0.072633 1 Cl px 15 0.052366 1 Cl pz
11 -0.027991 1 Cl py
Vector 9 Occ=1.000000D+00 E=-7.341939D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.990188 7 Cl py 153 -0.626022 7 Cl pz
151 -0.378551 7 Cl px 155 0.265873 7 Cl py
156 -0.168091 7 Cl pz 154 -0.101644 7 Cl px
158 0.043350 7 Cl py 159 -0.027390 7 Cl pz
Vector 10 Occ=1.000000D+00 E=-7.334291D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.980619 1 Cl px 8 -0.727756 1 Cl py
10 0.263280 1 Cl px 11 -0.195392 1 Cl py
9 0.158298 1 Cl pz 12 0.042499 1 Cl pz
13 0.042676 1 Cl px 14 -0.031673 1 Cl py
Vector 11 Occ=1.000000D+00 E=-7.334023D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 1.046713 7 Cl pz 152 0.647544 7 Cl py
156 0.281025 7 Cl pz 155 0.173855 7 Cl py
159 0.045546 7 Cl pz 151 -0.037161 7 Cl px
158 0.028184 7 Cl py
Vector 12 Occ=1.000000D+00 E=-7.332864D+00
MO Center= -9.0D-01, -9.7D-03, -1.9D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.988111 1 Cl py 7 0.694093 1 Cl px
11 0.265243 1 Cl py 9 0.243009 1 Cl pz
10 0.186318 1 Cl px 12 0.065232 1 Cl pz
14 0.042315 1 Cl py 13 0.029712 1 Cl px
Vector 13 Occ=1.000000D+00 E=-7.332628D+00
MO Center= 1.4D+00, -6.1D-01, 1.5D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.171472 7 Cl px 152 0.340844 7 Cl py
154 0.314463 7 Cl px 153 -0.169267 7 Cl pz
155 0.091494 7 Cl py 157 0.050166 7 Cl px
156 -0.045437 7 Cl pz
Vector 14 Occ=1.000000D+00 E=-9.532894D-01
MO Center= -4.4D-02, 5.9D-02, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.372735 1 Cl s 149 0.371710 7 Cl s
43 0.205128 2 C s 121 0.205025 6 C s
4 -0.203801 1 Cl s 148 -0.203300 7 Cl s
72 0.158403 3 C s 6 0.115118 1 Cl s
150 0.115178 7 Cl s 3 -0.110916 1 Cl s
Vector 15 Occ=1.000000D+00 E=-9.275730D-01
MO Center= 9.4D-02, -1.2D-01, -7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.451709 1 Cl s 149 -0.452398 7 Cl s
4 -0.247131 1 Cl s 148 0.247588 7 Cl s
43 0.171476 2 C s 121 -0.171913 6 C s
6 0.149032 1 Cl s 150 -0.149713 7 Cl s
3 -0.134553 1 Cl s 147 0.134801 7 Cl s
Vector 16 Occ=1.000000D+00 E=-8.215209D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.337185 1 Cl s 149 0.336760 7 Cl s
72 -0.330537 3 C s 4 -0.182620 1 Cl s
148 -0.182401 7 Cl s 43 -0.152742 2 C s
121 -0.152998 6 C s 6 0.125857 1 Cl s
150 0.125642 7 Cl s 68 0.119197 3 C s
Vector 17 Occ=1.000000D+00 E=-7.259684D-01
MO Center= -1.5D-01, 2.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.315436 2 C s 121 -0.315621 6 C s
5 -0.256655 1 Cl s 149 0.256895 7 Cl s
4 0.138843 1 Cl s 148 -0.139064 7 Cl s
150 0.114082 7 Cl s 6 -0.113418 1 Cl s
39 -0.103015 2 C s 117 0.103094 6 C s
Vector 18 Occ=1.000000D+00 E=-6.441694D-01
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.264077 3 C s 43 -0.216334 2 C s
121 -0.216164 6 C s 5 0.172786 1 Cl s
149 0.172291 7 Cl s 76 0.120491 3 C s
18 -0.097356 1 Cl pz 122 -0.096309 6 C px
6 0.095765 1 Cl s 150 0.096067 7 Cl s
Vector 19 Occ=1.000000D+00 E=-5.409624D-01
MO Center= -3.4D-01, 4.7D-01, 3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.197790 3 C s 44 0.183835 2 C px
193 -0.146164 9 H s 203 -0.146757 10 H s
40 0.126669 2 C px 123 -0.116922 6 C py
16 0.108562 1 Cl px 74 -0.109035 3 C py
124 -0.104970 6 C pz 122 -0.101846 6 C px
Vector 20 Occ=1.000000D+00 E=-5.319775D-01
MO Center= -2.8D-01, 3.8D-01, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.165538 3 C pz 18 0.161961 1 Cl pz
129 0.151298 6 C s 51 -0.148929 2 C s
160 0.130779 7 Cl px 124 -0.128695 6 C pz
45 0.123272 2 C py 161 -0.120566 7 Cl py
97 0.119037 4 H s 107 -0.118830 5 H s
Vector 21 Occ=1.000000D+00 E=-4.920137D-01
MO Center= -1.6D-01, 2.3D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.184618 1 Cl pz 162 0.170524 7 Cl pz
73 0.155359 3 C px 123 0.141935 6 C py
161 -0.138636 7 Cl py 45 -0.135837 2 C py
122 -0.131815 6 C px 46 -0.128567 2 C pz
9 -0.117026 1 Cl pz 17 -0.116973 1 Cl py
Vector 22 Occ=1.000000D+00 E=-4.744503D-01
MO Center= 6.8D-02, -8.9D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.266793 1 Cl pz 161 0.247869 7 Cl py
9 -0.168408 1 Cl pz 152 -0.155775 7 Cl py
124 0.149250 6 C pz 46 -0.146774 2 C pz
160 -0.128480 7 Cl px 15 0.123804 1 Cl pz
45 0.115716 2 C py 158 0.113890 7 Cl py
Vector 23 Occ=1.000000D+00 E=-4.502556D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.196794 2 C px 16 0.166751 1 Cl px
48 0.152784 2 C px 122 0.151782 6 C px
40 0.130750 2 C px 160 0.131311 7 Cl px
193 -0.131134 9 H s 203 0.131242 10 H s
73 -0.130029 3 C px 124 0.104677 6 C pz
Vector 24 Occ=1.000000D+00 E=-4.297804D-01
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.207264 7 Cl pz 17 0.194445 1 Cl py
80 -0.189756 3 C s 74 -0.143038 3 C py
153 -0.127909 7 Cl pz 18 -0.123858 1 Cl pz
107 -0.121044 5 H s 8 -0.119032 1 Cl py
97 -0.119474 4 H s 45 0.115832 2 C py
Vector 25 Occ=1.000000D+00 E=-4.047572D-01
MO Center= -4.5D-01, 6.2D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.187616 1 Cl pz 75 0.186603 3 C pz
129 0.186571 6 C s 51 -0.185187 2 C s
161 -0.183176 7 Cl py 97 -0.174699 4 H s
107 0.173865 5 H s 74 -0.140809 3 C py
79 0.136725 3 C pz 71 0.129249 3 C pz
Vector 26 Occ=1.000000D+00 E=-3.676648D-01
MO Center= 1.3D-01, -1.6D-01, -9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.557645 3 C s 160 0.375418 7 Cl px
17 -0.279469 1 Cl py 16 -0.248788 1 Cl px
163 0.231482 7 Cl px 151 -0.224760 7 Cl px
20 -0.170619 1 Cl py 51 -0.170502 2 C s
157 0.168513 7 Cl px 8 0.167367 1 Cl py
Vector 27 Occ=1.000000D+00 E=-3.550665D-01
MO Center= 6.2D-02, -9.4D-02, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.352109 7 Cl px 17 0.293524 1 Cl py
16 0.230750 1 Cl px 163 0.220242 7 Cl px
151 -0.211056 7 Cl px 20 0.183695 1 Cl py
8 -0.175299 1 Cl py 157 0.159121 7 Cl px
19 0.146459 1 Cl px 7 -0.138134 1 Cl px
Vector 28 Occ=1.000000D+00 E=-3.309743D-01
MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.332286 7 Cl pz 16 0.281226 1 Cl px
17 -0.261402 1 Cl py 165 0.209336 7 Cl pz
153 -0.199986 7 Cl pz 161 0.192578 7 Cl py
19 0.179556 1 Cl px 7 -0.168476 1 Cl px
20 -0.160928 1 Cl py 8 0.156109 1 Cl py
Vector 29 Occ=0.000000D+00 E=-2.793174D-01
MO Center= 1.0D-01, -1.4D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.312354 7 Cl pz 16 0.292201 1 Cl px
17 -0.223831 1 Cl py 165 -0.203727 7 Cl pz
161 -0.195430 7 Cl py 19 0.192285 1 Cl px
153 0.185511 7 Cl pz 7 -0.174446 1 Cl px
80 -0.169475 3 C s 20 -0.144919 1 Cl py
Vector 30 Occ=0.000000D+00 E=-5.035628D-03
MO Center= -8.1D-02, 1.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.265438 6 C s 51 3.188112 2 C s
166 -1.694707 7 Cl s 22 -1.658272 1 Cl s
80 -1.524511 3 C s 25 -0.633987 1 Cl pz
54 -0.628599 2 C pz 125 0.614359 6 C s
205 -0.616037 10 H s 195 -0.611099 9 H s
Vector 31 Occ=0.000000D+00 E=-8.972983D-04
MO Center= 3.9D-02, -6.6D-02, -6.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.468318 2 C s 129 -3.475024 6 C s
22 -1.980280 1 Cl s 166 1.960308 7 Cl s
25 -0.817150 1 Cl pz 215 0.810664 11 H s
54 -0.787821 2 C pz 185 -0.786714 8 H s
131 0.727650 6 C py 168 0.641477 7 Cl py
Vector 32 Occ=0.000000D+00 E= 1.810970D-03
MO Center= -2.0D-01, 3.0D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.250914 7 Cl s 51 1.237044 2 C s
22 1.216305 1 Cl s 129 1.216031 6 C s
215 -1.016704 11 H s 185 -1.005505 8 H s
205 -0.973115 10 H s 195 -0.956804 9 H s
99 -0.793868 4 H s 109 -0.795825 5 H s
Vector 33 Occ=0.000000D+00 E= 2.348248D-02
MO Center= -3.4D-01, 5.3D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.713673 6 C s 195 2.430116 9 H s
205 -2.228179 10 H s 80 -2.063600 3 C s
52 1.458166 2 C px 131 1.086462 6 C py
109 0.963100 5 H s 215 -0.848975 11 H s
22 -0.667408 1 Cl s 81 -0.594123 3 C px
Vector 34 Occ=0.000000D+00 E= 2.401808D-02
MO Center= -3.6D-01, 4.4D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.364237 3 C s 51 -5.524845 2 C s
129 -4.875091 6 C s 185 2.166332 8 H s
215 2.030096 11 H s 99 -1.506640 4 H s
109 -1.284355 5 H s 205 -1.044508 10 H s
82 -0.914511 3 C py 130 0.892539 6 C px
Vector 35 Occ=0.000000D+00 E= 2.974974D-02
MO Center= -7.9D-01, 1.1D+00, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.187853 4 H s 109 -3.152072 5 H s
82 -1.993087 3 C py 131 1.948697 6 C py
83 1.808964 3 C pz 205 -1.697243 10 H s
195 1.688552 9 H s 52 1.557055 2 C px
185 -1.338686 8 H s 215 1.310493 11 H s
Vector 36 Occ=0.000000D+00 E= 5.037903D-02
MO Center= -5.2D-01, 7.0D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.247017 3 C s 51 -5.505735 2 C s
129 -5.271990 6 C s 205 3.558484 10 H s
195 3.529627 9 H s 109 -2.287972 5 H s
99 -2.243917 4 H s 215 -1.363766 11 H s
185 -1.270917 8 H s 53 -1.246183 2 C py
Vector 37 Occ=0.000000D+00 E= 5.983212D-02
MO Center= -1.6D-02, -1.1D-02, -4.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -7.811503 6 C s 51 7.640361 2 C s
185 -4.980632 8 H s 215 4.949749 11 H s
52 3.438971 2 C px 195 3.367204 9 H s
205 -3.294974 10 H s 99 -2.590490 4 H s
109 2.542718 5 H s 132 2.419589 6 C pz
Vector 38 Occ=0.000000D+00 E= 7.023129D-02
MO Center= -1.2D-01, 1.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.278168 3 C s 51 -9.419854 2 C s
129 -9.409722 6 C s 82 -2.782247 3 C py
130 2.629185 6 C px 53 -2.231055 2 C py
81 2.018550 3 C px 83 -1.758281 3 C pz
52 -1.694999 2 C px 22 1.053659 1 Cl s
Vector 39 Occ=0.000000D+00 E= 7.851511D-02
MO Center= 1.3D-01, -1.6D-02, 9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.659214 4 H s 109 -3.578838 5 H s
129 3.547335 6 C s 51 -2.732319 2 C s
83 2.646457 3 C pz 166 -1.896737 7 Cl s
215 -1.822194 11 H s 205 -1.748283 10 H s
82 -1.729467 3 C py 130 1.702853 6 C px
Vector 40 Occ=0.000000D+00 E= 7.976362D-02
MO Center= -1.0D-01, 4.2D-04, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.559633 2 C s 129 6.014393 6 C s
22 -4.399350 1 Cl s 166 -4.145122 7 Cl s
25 -2.211426 1 Cl pz 131 -1.889178 6 C py
169 1.521932 7 Cl pz 54 -1.448919 2 C pz
47 -1.386449 2 C s 125 -1.344978 6 C s
Vector 41 Occ=0.000000D+00 E= 1.000188D-01
MO Center= 2.7D-01, -3.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.104759 3 C s 51 -9.661380 2 C s
129 -6.416767 6 C s 82 -2.090951 3 C py
81 1.573463 3 C px 167 1.450227 7 Cl px
53 -1.316846 2 C py 166 -1.322814 7 Cl s
83 -1.244130 3 C pz 24 -1.168275 1 Cl py
Vector 42 Occ=0.000000D+00 E= 1.002049D-01
MO Center= -2.5D-01, 3.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 9.267055 6 C s 51 -6.041929 2 C s
22 3.348009 1 Cl s 166 -3.107890 7 Cl s
80 -3.048743 3 C s 130 -2.028291 6 C px
52 -1.961134 2 C px 131 -1.788361 6 C py
25 1.623694 1 Cl pz 168 -1.223347 7 Cl py
Vector 43 Occ=0.000000D+00 E= 1.095532D-01
MO Center= -1.2D-01, 2.1D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.495948 3 C s 129 -9.571554 6 C s
51 -9.184654 2 C s 130 4.524601 6 C px
82 -3.341978 3 C py 53 -2.720940 2 C py
81 2.612121 3 C px 52 -2.534000 2 C px
54 -2.380229 2 C pz 195 -2.359223 9 H s
Vector 44 Occ=0.000000D+00 E= 1.136721D-01
MO Center= 4.2D-02, -1.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.252452 2 C s 129 -6.946740 6 C s
81 5.420225 3 C px 53 3.942870 2 C py
130 3.961222 6 C px 54 2.823336 2 C pz
83 2.758764 3 C pz 131 -2.332501 6 C py
82 2.282792 3 C py 215 -1.870412 11 H s
Vector 45 Occ=0.000000D+00 E= 1.196554D-01
MO Center= 5.1D-02, -7.5D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.202423 2 C s 129 -5.210375 6 C s
81 3.094396 3 C px 130 2.276569 6 C px
53 2.123062 2 C py 82 1.757626 3 C py
169 1.422163 7 Cl pz 24 -1.399074 1 Cl py
195 1.340886 9 H s 205 -1.319080 10 H s
Vector 46 Occ=0.000000D+00 E= 1.223127D-01
MO Center= -8.7D-01, 1.2D+00, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.570867 3 C s 22 2.369883 1 Cl s
166 2.303371 7 Cl s 205 -2.219501 10 H s
195 -2.162835 9 H s 109 -2.144574 5 H s
99 -1.997105 4 H s 131 1.885424 6 C py
76 -1.762018 3 C s 51 1.722833 2 C s
Vector 47 Occ=0.000000D+00 E= 1.227876D-01
MO Center= -2.1D-01, 2.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.788979 2 C pz 99 1.614998 4 H s
132 1.612378 6 C pz 166 -1.534854 7 Cl s
131 -1.491826 6 C py 22 1.474077 1 Cl s
109 -1.467450 5 H s 81 1.361133 3 C px
53 -1.123707 2 C py 24 0.951726 1 Cl py
Vector 48 Occ=0.000000D+00 E= 1.357587D-01
MO Center= -6.1D-01, 9.4D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.517992 2 C px 205 -6.264848 10 H s
195 6.107261 9 H s 131 5.034665 6 C py
130 3.624406 6 C px 109 3.083653 5 H s
99 -2.980743 4 H s 132 2.307108 6 C pz
22 -2.234291 1 Cl s 166 2.119757 7 Cl s
Vector 49 Occ=0.000000D+00 E= 1.394227D-01
MO Center= -4.7D-01, 5.5D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -18.254362 3 C s 129 17.559090 6 C s
51 16.871451 2 C s 82 3.951074 3 C py
166 -3.304208 7 Cl s 22 -3.010196 1 Cl s
81 -3.013681 3 C px 195 -2.998797 9 H s
205 -2.648562 10 H s 83 2.580505 3 C pz
Vector 50 Occ=0.000000D+00 E= 1.418192D-01
MO Center= -2.7D-01, 3.2D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.595760 3 C s 99 -3.988745 4 H s
109 -3.938206 5 H s 185 3.374709 8 H s
215 3.155852 11 H s 82 2.768333 3 C py
51 -2.686994 2 C s 129 -2.127647 6 C s
81 -2.033052 3 C px 83 1.739905 3 C pz
Vector 51 Occ=0.000000D+00 E= 1.448039D-01
MO Center= -1.6D-02, 1.1D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -28.236271 6 C s 51 27.780835 2 C s
22 -10.039641 1 Cl s 166 9.981564 7 Cl s
52 9.200120 2 C px 131 7.782318 6 C py
215 7.142523 11 H s 185 -6.889424 8 H s
205 -5.988613 10 H s 195 5.940759 9 H s
Vector 52 Occ=0.000000D+00 E= 1.486202D-01
MO Center= 4.6D-02, -8.6D-02, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.249160 3 C s 51 -12.015362 2 C s
129 -10.995964 6 C s 185 4.013873 8 H s
215 3.787100 11 H s 132 3.618831 6 C pz
52 -3.349705 2 C px 54 -2.825373 2 C pz
82 -2.701110 3 C py 130 2.232300 6 C px
Vector 53 Occ=0.000000D+00 E= 1.603467D-01
MO Center= -9.8D-01, 1.3D+00, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.656345 2 C s 129 -28.501396 6 C s
81 11.780494 3 C px 82 6.804728 3 C py
53 6.647230 2 C py 22 -6.020830 1 Cl s
166 5.964034 7 Cl s 130 5.310078 6 C px
99 -4.783939 4 H s 109 4.734837 5 H s
Vector 54 Occ=0.000000D+00 E= 1.625829D-01
MO Center= -1.5D-01, 1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.144433 3 C s 51 -8.820983 2 C s
129 -8.536912 6 C s 130 6.038207 6 C px
53 -4.319376 2 C py 215 -4.337310 11 H s
185 -4.286266 8 H s 54 -4.238291 2 C pz
109 -2.428702 5 H s 99 -2.274018 4 H s
Vector 55 Occ=0.000000D+00 E= 1.702985D-01
MO Center= -2.1D-01, 2.6D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 11.920808 3 C pz 185 7.617921 8 H s
215 -7.529922 11 H s 132 -7.255734 6 C pz
99 6.761589 4 H s 109 -6.738485 5 H s
53 5.822348 2 C py 82 -5.719123 3 C py
54 -5.345269 2 C pz 51 4.895985 2 C s
Vector 56 Occ=0.000000D+00 E= 1.831479D-01
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.537399 3 C s 51 -15.578604 2 C s
129 -15.227796 6 C s 195 5.576987 9 H s
205 5.600870 10 H s 166 5.430556 7 Cl s
22 5.395590 1 Cl s 132 -4.075918 6 C pz
53 -3.641245 2 C py 52 3.009164 2 C px
Vector 57 Occ=0.000000D+00 E= 1.900369D-01
MO Center= -5.1D-02, 7.0D-02, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 10.634378 1 Cl s 166 -10.628137 7 Cl s
54 7.096686 2 C pz 81 7.035261 3 C px
130 6.559100 6 C px 129 -4.724553 6 C s
51 4.579269 2 C s 82 3.793855 3 C py
131 -3.558526 6 C py 25 3.434370 1 Cl pz
Vector 58 Occ=0.000000D+00 E= 2.004193D-01
MO Center= -2.8D-01, 3.9D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.625253 2 C s 129 -8.426026 6 C s
52 5.631187 2 C px 131 3.806441 6 C py
130 3.326006 6 C px 166 3.339155 7 Cl s
22 -3.239562 1 Cl s 83 -3.165278 3 C pz
205 -3.092999 10 H s 195 3.038506 9 H s
Vector 59 Occ=0.000000D+00 E= 2.161749D-01
MO Center= -3.6D-01, 4.8D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.893869 3 C s 22 -13.840332 1 Cl s
166 -13.777043 7 Cl s 54 -8.115073 2 C pz
129 -7.490330 6 C s 51 -7.430233 2 C s
82 -7.255294 3 C py 130 6.803681 6 C px
131 -5.419255 6 C py 81 5.302730 3 C px
Vector 60 Occ=0.000000D+00 E= 2.302195D-01
MO Center= -1.9D-01, 2.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.703305 3 C s 129 -26.755852 6 C s
51 -26.047702 2 C s 166 11.848337 7 Cl s
22 11.692404 1 Cl s 52 -5.824557 2 C px
130 5.498476 6 C px 131 4.510270 6 C py
82 -3.809756 3 C py 53 -3.736005 2 C py
Vector 61 Occ=0.000000D+00 E= 2.381674D-01
MO Center= -3.6D-01, 4.9D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.393454 2 C s 129 -23.633478 6 C s
81 10.337677 3 C px 130 7.120340 6 C px
82 6.662332 3 C py 53 6.385457 2 C py
22 -5.772596 1 Cl s 166 5.540738 7 Cl s
52 2.942449 2 C px 47 -2.588816 2 C s
Vector 62 Occ=0.000000D+00 E= 2.561366D-01
MO Center= -7.2D-02, 1.0D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -21.651815 6 C s 51 21.140834 2 C s
52 11.040476 2 C px 131 8.665759 6 C py
130 6.049869 6 C px 195 5.678143 9 H s
83 5.630755 3 C pz 205 -5.639612 10 H s
166 4.704753 7 Cl s 22 -4.624950 1 Cl s
Vector 63 Occ=0.000000D+00 E= 2.640582D-01
MO Center= -2.6D-02, 3.7D-02, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.796537 2 C s 129 32.686509 6 C s
80 -32.421799 3 C s 22 -9.263902 1 Cl s
166 -9.241094 7 Cl s 76 -7.268742 3 C s
184 -4.089084 8 H s 214 -4.050117 11 H s
125 4.023464 6 C s 47 3.993983 2 C s
Vector 64 Occ=0.000000D+00 E= 2.974131D-01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.158394 2 C s 129 -51.992502 6 C s
22 -18.160157 1 Cl s 166 18.241063 7 Cl s
81 9.176421 3 C px 52 7.087401 2 C px
131 6.856627 6 C py 130 5.762501 6 C px
53 5.070199 2 C py 82 5.017008 3 C py
Vector 65 Occ=0.000000D+00 E= 3.197500D-01
MO Center= -4.2D-01, 5.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 47.891623 3 C s 22 -10.790194 1 Cl s
166 -10.681663 7 Cl s 129 -9.158836 6 C s
51 -8.844779 2 C s 82 -5.861702 3 C py
98 -5.412047 4 H s 108 -5.374764 5 H s
54 -5.216160 2 C pz 81 4.361767 3 C px
Vector 66 Occ=0.000000D+00 E= 3.531851D-01
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.503714 3 C s 80 5.096318 3 C s
72 -2.976313 3 C s 98 -2.485194 4 H s
108 -2.473156 5 H s 47 -1.907016 2 C s
125 -1.895215 6 C s 51 1.620396 2 C s
93 -1.620482 3 C dyy 95 -1.612376 3 C dzz
Vector 67 Occ=0.000000D+00 E= 3.749717D-01
MO Center= 6.2D-02, -8.4D-02, -5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.858012 3 C s 51 -3.203371 2 C s
129 -3.127517 6 C s 82 -1.406274 3 C py
125 -1.396371 6 C s 76 -1.310416 3 C s
47 -1.299338 2 C s 81 1.032676 3 C px
83 -0.925185 3 C pz 54 -0.917436 2 C pz
Vector 68 Occ=0.000000D+00 E= 3.821167D-01
MO Center= 2.0D-02, -1.8D-02, 4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.882431 2 C s 125 -5.877397 6 C s
51 3.288715 2 C s 129 -2.940309 6 C s
150 2.889315 7 Cl s 6 -2.854400 1 Cl s
81 2.093847 3 C px 43 -1.893836 2 C s
121 1.890210 6 C s 21 -1.822004 1 Cl pz
Vector 69 Occ=0.000000D+00 E= 3.926939D-01
MO Center= -6.5D-02, 9.2D-02, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 16.092990 6 C s 51 15.974344 2 C s
166 -8.493395 7 Cl s 22 -8.446209 1 Cl s
214 -4.081731 11 H s 184 -4.027288 8 H s
131 -3.151338 6 C py 25 -2.903804 1 Cl pz
98 -2.909421 4 H s 108 -2.898218 5 H s
Vector 70 Occ=0.000000D+00 E= 3.960148D-01
MO Center= -5.3D-02, 1.3D-01, 9.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.883471 3 C s 51 8.801356 2 C s
129 8.777238 6 C s 76 -4.897626 3 C s
47 4.544149 2 C s 125 4.484863 6 C s
52 -3.691431 2 C px 205 -3.498128 10 H s
204 -3.478683 10 H s 194 -3.391161 9 H s
Vector 71 Occ=0.000000D+00 E= 3.965460D-01
MO Center= -2.0D-01, 2.3D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -4.898636 3 C pz 82 4.749568 3 C py
131 -4.447737 6 C py 52 -4.205942 2 C px
109 3.669135 5 H s 99 -3.574800 4 H s
195 -3.256083 9 H s 205 3.040559 10 H s
54 2.289526 2 C pz 81 2.270569 3 C px
Vector 72 Occ=0.000000D+00 E= 4.021873D-01
MO Center= 5.5D-02, -8.7D-02, -6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -9.233617 6 C s 51 9.111512 2 C s
52 4.722057 2 C px 130 3.818287 6 C px
82 2.654256 3 C py 131 2.539440 6 C py
195 2.256381 9 H s 205 -2.216799 10 H s
132 2.174422 6 C pz 83 -1.961813 3 C pz
Vector 73 Occ=0.000000D+00 E= 4.213334D-01
MO Center= -2.0D-01, 2.7D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.829004 2 C s 129 -9.792533 6 C s
52 5.630993 2 C px 132 5.546610 6 C pz
83 -5.411250 3 C pz 185 -5.082441 8 H s
215 5.076064 11 H s 125 -4.113510 6 C s
47 4.034992 2 C s 82 3.487690 3 C py
Vector 74 Occ=0.000000D+00 E= 4.304869D-01
MO Center= 1.2D-02, -1.4D-02, 3.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.514937 3 C s 76 -8.365983 3 C s
51 -8.298942 2 C s 129 -8.227334 6 C s
47 7.174671 2 C s 125 7.166084 6 C s
130 2.516060 6 C px 72 2.184420 3 C s
43 -2.151009 2 C s 121 -2.141702 6 C s
Vector 75 Occ=0.000000D+00 E= 4.409165D-01
MO Center= 8.7D-02, -1.1D-01, -7.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.648843 2 C s 129 -10.655974 6 C s
166 4.502639 7 Cl s 22 -4.417570 1 Cl s
83 -4.104742 3 C pz 52 3.554567 2 C px
99 -3.559022 4 H s 109 3.564638 5 H s
82 3.404190 3 C py 185 -2.803390 8 H s
Vector 76 Occ=0.000000D+00 E= 4.455528D-01
MO Center= -7.3D-02, 1.0D-01, 5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.652771 3 C s 129 -4.412189 6 C s
51 -4.103499 2 C s 76 -3.274523 3 C s
82 -2.202251 3 C py 22 -2.109659 1 Cl s
166 -1.990004 7 Cl s 6 -1.765371 1 Cl s
150 -1.739826 7 Cl s 81 1.659147 3 C px
Vector 77 Occ=0.000000D+00 E= 4.622309D-01
MO Center= 1.1D-01, -1.4D-01, -8.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -14.362474 6 C s 51 14.278205 2 C s
81 3.810392 3 C px 166 3.292696 7 Cl s
22 -3.230671 1 Cl s 130 2.549900 6 C px
52 2.098093 2 C px 82 2.096262 3 C py
214 1.718849 11 H s 184 -1.696394 8 H s
Vector 78 Occ=0.000000D+00 E= 4.728694D-01
MO Center= -1.7D-02, 3.0D-02, 3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.154001 3 C s 51 -10.888493 2 C s
129 -10.903772 6 C s 125 -4.183893 6 C s
47 -4.137588 2 C s 76 -3.980048 3 C s
130 2.563904 6 C px 53 -2.017570 2 C py
82 -1.829698 3 C py 166 1.794712 7 Cl s
Vector 79 Occ=0.000000D+00 E= 4.798795D-01
MO Center= -1.0D-01, 1.4D-01, 8.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.002409 2 C s 129 -6.917697 6 C s
52 3.940174 2 C px 131 2.927901 6 C py
195 2.768141 9 H s 205 -2.768371 10 H s
185 -2.226151 8 H s 215 2.229216 11 H s
83 2.142982 3 C pz 130 2.130562 6 C px
Vector 80 Occ=0.000000D+00 E= 4.910465D-01
MO Center= 2.5D-02, -3.9D-02, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 9.923121 1 Cl s 166 9.944381 7 Cl s
80 -5.823223 3 C s 51 -5.198961 2 C s
129 -5.098253 6 C s 131 4.774232 6 C py
52 -4.182573 2 C px 205 -2.794820 10 H s
195 -2.768549 9 H s 184 2.452866 8 H s
Vector 81 Occ=0.000000D+00 E= 4.941534D-01
MO Center= 2.1D-01, -2.8D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.495570 2 C s 129 -4.423751 6 C s
166 2.579328 7 Cl s 22 -2.489101 1 Cl s
50 -1.647412 2 C pz 164 1.468219 7 Cl py
195 -1.417497 9 H s 52 -1.379265 2 C px
77 -1.371709 3 C px 205 1.370379 10 H s
Vector 82 Occ=0.000000D+00 E= 5.037106D-01
MO Center= -1.9D-01, 2.7D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.387304 2 C s 125 -6.335917 6 C s
22 -4.868462 1 Cl s 166 4.836680 7 Cl s
81 -4.202151 3 C px 82 -4.222769 3 C py
54 -3.052657 2 C pz 131 2.947887 6 C py
109 -2.619103 5 H s 99 2.594600 4 H s
Vector 83 Occ=0.000000D+00 E= 5.053291D-01
MO Center= -2.6D-01, 3.5D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.814959 3 C s 51 -11.795079 2 C s
129 -11.787079 6 C s 22 3.999431 1 Cl s
166 3.902268 7 Cl s 130 2.305283 6 C px
125 2.135122 6 C s 47 2.007677 2 C s
52 -1.751110 2 C px 53 -1.626107 2 C py
Vector 84 Occ=0.000000D+00 E= 5.499366D-01
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.133712 3 C s 129 -6.835635 6 C s
51 -6.775179 2 C s 76 4.217304 3 C s
22 -3.085950 1 Cl s 166 -3.013513 7 Cl s
82 -2.389513 3 C py 195 2.305397 9 H s
205 2.306012 10 H s 54 -2.244735 2 C pz
Vector 85 Occ=0.000000D+00 E= 5.526869D-01
MO Center= -5.0D-01, 7.2D-01, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -7.575585 6 C s 47 7.396680 2 C s
129 -4.158042 6 C s 51 4.050819 2 C s
204 3.868271 10 H s 194 -3.806971 9 H s
132 -2.474634 6 C pz 150 2.395546 7 Cl s
6 -2.377008 1 Cl s 52 -2.159734 2 C px
Vector 86 Occ=0.000000D+00 E= 5.599676D-01
MO Center= -1.5D-01, 2.3D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.610758 3 C s 51 -8.796696 2 C s
129 -8.790674 6 C s 47 -5.763417 2 C s
125 -5.765802 6 C s 76 5.132723 3 C s
130 3.181392 6 C px 53 -2.839000 2 C py
215 -2.680975 11 H s 185 -2.632619 8 H s
Vector 87 Occ=0.000000D+00 E= 5.642206D-01
MO Center= -1.1D-01, 1.3D-01, 9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 4.659504 1 Cl s 166 -4.639069 7 Cl s
6 -3.554187 1 Cl s 150 3.547168 7 Cl s
131 -3.499649 6 C py 47 -3.477665 2 C s
125 3.368260 6 C s 54 2.577786 2 C pz
204 2.419808 10 H s 52 -2.401395 2 C px
Vector 88 Occ=0.000000D+00 E= 5.723499D-01
MO Center= -6.7D-01, 9.1D-01, 5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.287974 3 C s 47 -3.906020 2 C s
125 -3.887659 6 C s 129 -3.243481 6 C s
51 -3.070199 2 C s 78 -2.415331 3 C py
214 2.417818 11 H s 184 2.387746 8 H s
76 -2.302533 3 C s 99 -2.205798 4 H s
Vector 89 Occ=0.000000D+00 E= 5.874642D-01
MO Center= -5.5D-01, 7.4D-01, 4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.898976 2 C s 129 -5.778485 6 C s
52 4.737410 2 C px 131 4.692674 6 C py
108 -4.087907 5 H s 98 4.057759 4 H s
82 -4.021960 3 C py 83 3.436261 3 C pz
6 -3.070812 1 Cl s 79 3.018658 3 C pz
Vector 90 Occ=0.000000D+00 E= 5.920725D-01
MO Center= -1.1D-01, 1.3D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.671805 3 C s 47 -9.298724 2 C s
125 -9.188002 6 C s 129 -6.749858 6 C s
51 -6.681652 2 C s 6 6.488990 1 Cl s
150 6.520935 7 Cl s 22 -6.474358 1 Cl s
166 -6.458664 7 Cl s 194 3.488272 9 H s
Vector 91 Occ=0.000000D+00 E= 6.087645D-01
MO Center= -8.5D-02, 1.1D-01, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.360975 2 C s 129 14.406789 6 C s
80 -12.508524 3 C s 76 -4.233747 3 C s
22 -3.968660 1 Cl s 166 -3.940233 7 Cl s
47 2.731999 2 C s 125 2.716038 6 C s
184 -2.593666 8 H s 214 -2.599744 11 H s
Vector 92 Occ=0.000000D+00 E= 6.332375D-01
MO Center= -2.8D-01, 3.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.841643 6 C s 47 6.750873 2 C s
77 5.292535 3 C px 6 5.006075 1 Cl s
150 -5.006597 7 Cl s 22 -4.501166 1 Cl s
166 4.503258 7 Cl s 130 -4.028942 6 C px
83 -3.883602 3 C pz 126 3.713224 6 C px
Vector 93 Occ=0.000000D+00 E= 6.437062D-01
MO Center= -6.6D-01, 8.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 40.376236 3 C s 76 18.951208 3 C s
51 -15.623502 2 C s 129 -14.207427 6 C s
47 -8.137375 2 C s 125 -7.585340 6 C s
108 -6.746917 5 H s 98 -6.636144 4 H s
82 -4.026325 3 C py 72 -3.906084 3 C s
Vector 94 Occ=0.000000D+00 E= 6.500555D-01
MO Center= -1.1D-01, 1.6D-01, 8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -34.767107 6 C s 51 34.078142 2 C s
125 -9.833905 6 C s 22 -9.776591 1 Cl s
166 9.621721 7 Cl s 47 9.534300 2 C s
52 7.982003 2 C px 184 -6.695948 8 H s
214 6.658893 11 H s 130 5.505711 6 C px
Vector 95 Occ=0.000000D+00 E= 6.829520D-01
MO Center= -1.4D-01, 1.9D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -10.334325 6 C s 51 -10.223445 2 C s
22 10.013996 1 Cl s 166 10.045858 7 Cl s
80 -8.524223 3 C s 54 3.468846 2 C pz
131 3.239911 6 C py 184 3.197786 8 H s
214 3.196088 11 H s 150 -3.179088 7 Cl s
Vector 96 Occ=0.000000D+00 E= 6.962693D-01
MO Center= -4.0D-01, 5.5D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.118030 2 C s 129 -17.858340 6 C s
47 -10.456699 2 C s 125 10.469379 6 C s
22 -5.028807 1 Cl s 166 5.006177 7 Cl s
81 4.568703 3 C px 77 -4.238864 3 C px
130 3.387906 6 C px 53 2.958816 2 C py
Vector 97 Occ=0.000000D+00 E= 7.215650D-01
MO Center= -1.7D-01, 2.3D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.471110 3 C s 129 3.698091 6 C s
51 3.520523 2 C s 80 -2.757228 3 C s
126 2.742871 6 C px 125 -2.605636 6 C s
47 -2.519389 2 C s 6 -1.932227 1 Cl s
150 -1.931187 7 Cl s 50 -1.905183 2 C pz
Vector 98 Occ=0.000000D+00 E= 7.283643D-01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -17.018468 6 C s 51 16.871477 2 C s
22 -7.325141 1 Cl s 166 7.286603 7 Cl s
81 3.166164 3 C px 79 -2.861633 3 C pz
150 -2.545127 7 Cl s 6 2.531019 1 Cl s
83 2.446035 3 C pz 53 2.278635 2 C py
Vector 99 Occ=0.000000D+00 E= 7.466392D-01
MO Center= -6.4D-02, 1.1D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.939705 3 C s 51 -16.255579 2 C s
129 -16.108965 6 C s 76 -10.886872 3 C s
125 4.026247 6 C s 47 3.909520 2 C s
82 -2.990081 3 C py 130 2.879089 6 C px
72 2.505768 3 C s 78 2.178881 3 C py
Vector 100 Occ=0.000000D+00 E= 7.737385D-01
MO Center= -3.2D-02, 3.6D-02, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.325717 2 C s 125 -3.244117 6 C s
51 -2.973230 2 C s 129 2.745273 6 C s
79 1.980613 3 C pz 52 -1.555968 2 C px
48 1.267809 2 C px 43 -1.256115 2 C s
121 1.242608 6 C s 127 1.243094 6 C py
Vector 101 Occ=0.000000D+00 E= 8.049226D-01
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.290812 2 C s 129 -4.071843 6 C s
47 -2.365424 2 C s 125 2.090574 6 C s
48 -1.987809 2 C px 150 1.743149 7 Cl s
6 -1.616265 1 Cl s 43 1.387875 2 C s
121 -1.324551 6 C s 127 -1.323917 6 C py
Vector 102 Occ=0.000000D+00 E= 8.122787D-01
MO Center= -3.1D-01, 4.1D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.647696 3 C s 125 -9.238083 6 C s
47 -9.149467 2 C s 129 7.101046 6 C s
51 7.038514 2 C s 80 -5.783549 3 C s
6 4.063438 1 Cl s 150 4.021373 7 Cl s
72 -3.325298 3 C s 22 -3.151129 1 Cl s
Vector 103 Occ=0.000000D+00 E= 8.541726D-01
MO Center= 5.9D-02, -7.9D-02, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.639800 2 C s 125 -10.590579 6 C s
51 -10.315556 2 C s 129 10.336302 6 C s
6 -6.565597 1 Cl s 150 6.597052 7 Cl s
166 -3.751460 7 Cl s 22 3.714852 1 Cl s
43 -2.752117 2 C s 121 2.741919 6 C s
Vector 104 Occ=0.000000D+00 E= 8.730439D-01
MO Center= 1.5D-02, -2.3D-02, -1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 15.910211 3 C s 6 -6.542215 1 Cl s
150 -6.516741 7 Cl s 72 -4.977402 3 C s
125 -4.374028 6 C s 47 -4.332891 2 C s
51 -4.041446 2 C s 129 -3.984811 6 C s
22 3.098946 1 Cl s 166 3.082249 7 Cl s
Vector 105 Occ=0.000000D+00 E= 9.573403D-01
MO Center= -3.0D-01, 4.0D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.415275 6 C s 47 5.367213 2 C s
6 -4.521248 1 Cl s 150 4.515259 7 Cl s
83 -2.930567 3 C pz 48 2.183508 2 C px
126 2.165591 6 C px 82 2.109364 3 C py
127 2.057310 6 C py 49 2.029814 2 C py
Vector 106 Occ=0.000000D+00 E= 9.856400D-01
MO Center= -2.9D-01, 4.1D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.358987 3 C s 47 -6.546843 2 C s
125 -6.402748 6 C s 78 -2.728236 3 C py
126 2.362554 6 C px 77 2.000794 3 C px
79 -1.763087 3 C pz 52 1.658886 2 C px
6 1.605777 1 Cl s 48 -1.538775 2 C px
Vector 107 Occ=0.000000D+00 E= 1.013062D+00
MO Center= -4.8D-01, 6.4D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.885744 2 C s 129 -5.830864 6 C s
125 -5.712131 6 C s 47 5.461490 2 C s
150 3.336721 7 Cl s 6 -3.257323 1 Cl s
52 2.595326 2 C px 184 -1.867317 8 H s
214 1.850567 11 H s 121 1.727801 6 C s
Vector 108 Occ=0.000000D+00 E= 1.020123D+00
MO Center= -3.5D-01, 4.9D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.840295 3 C s 47 -5.055706 2 C s
125 -4.927103 6 C s 6 2.583869 1 Cl s
150 2.514092 7 Cl s 72 -2.361633 3 C s
78 -2.136224 3 C py 129 2.145579 6 C s
51 2.096524 2 C s 48 -2.066784 2 C px
Vector 109 Occ=0.000000D+00 E= 1.046471D+00
MO Center= -3.1D-01, 4.2D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 3.711332 2 C px 127 3.545445 6 C py
125 -2.890705 6 C s 47 2.873097 2 C s
129 -2.520600 6 C s 51 2.476948 2 C s
77 -2.314719 3 C px 193 2.250673 9 H s
203 -2.250543 10 H s 78 -2.201249 3 C py
Vector 110 Occ=0.000000D+00 E= 1.065004D+00
MO Center= -4.2D-01, 5.7D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.144248 3 C s 47 -3.539781 2 C s
125 -3.551048 6 C s 76 3.341861 3 C s
51 -2.608297 2 C s 129 -2.564571 6 C s
49 1.933474 2 C py 128 1.932995 6 C pz
72 -1.639101 3 C s 183 1.379168 8 H s
Vector 111 Occ=0.000000D+00 E= 1.126833D+00
MO Center= -3.5D-01, 4.7D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.829205 6 C s 6 3.795102 1 Cl s
47 -3.806921 2 C s 150 3.804264 7 Cl s
128 -2.498945 6 C pz 50 2.151656 2 C pz
43 1.461854 2 C s 121 1.467971 6 C s
61 1.414069 2 C dxx 78 1.388727 3 C py
Vector 112 Occ=0.000000D+00 E= 1.143994D+00
MO Center= -2.7D-01, 3.7D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.657495 6 C py 47 3.355993 2 C s
125 -3.306128 6 C s 48 2.927625 2 C px
6 -2.588055 1 Cl s 51 2.594133 2 C s
129 -2.576244 6 C s 150 2.569529 7 Cl s
77 -2.231876 3 C px 78 -2.197916 3 C py
Vector 113 Occ=0.000000D+00 E= 1.164534D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.811348 6 C s 51 3.747758 2 C s
128 2.576368 6 C pz 77 2.398348 3 C px
22 -2.190363 1 Cl s 166 2.197473 7 Cl s
78 2.152390 3 C py 50 1.857277 2 C pz
183 -1.778140 8 H s 213 1.771255 11 H s
Vector 114 Occ=0.000000D+00 E= 1.172822D+00
MO Center= -6.1D-01, 8.4D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.320197 2 C s 129 -7.336910 6 C s
79 -5.871130 3 C pz 128 3.909095 6 C pz
78 3.332234 3 C py 125 -2.648437 6 C s
49 -2.596811 2 C py 81 2.573092 3 C px
47 2.532434 2 C s 98 -2.467347 4 H s
Vector 115 Occ=0.000000D+00 E= 1.183212D+00
MO Center= -3.2D-01, 4.4D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.682506 3 C s 47 4.092700 2 C s
125 4.053010 6 C s 6 -3.229783 1 Cl s
150 -3.220275 7 Cl s 129 -1.877331 6 C s
51 -1.805757 2 C s 61 -1.735900 2 C dxx
43 -1.690157 2 C s 121 -1.679011 6 C s
Vector 116 Occ=0.000000D+00 E= 1.192368D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.114656 3 C s 51 -5.612984 2 C s
129 -5.583486 6 C s 47 -5.398986 2 C s
125 -5.362177 6 C s 80 4.745291 3 C s
78 -2.494810 3 C py 48 -2.258120 2 C px
22 2.116737 1 Cl s 166 2.103489 7 Cl s
Vector 117 Occ=0.000000D+00 E= 1.252794D+00
MO Center= -3.2D-01, 4.3D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.138669 2 C s 125 6.116981 6 C s
80 -4.059586 3 C s 76 -3.678095 3 C s
126 -3.221606 6 C px 50 3.095401 2 C pz
22 2.465003 1 Cl s 166 2.463263 7 Cl s
72 -2.247701 3 C s 90 -1.780056 3 C dxx
Vector 118 Occ=0.000000D+00 E= 1.259810D+00
MO Center= -2.4D-01, 3.4D-01, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -6.860930 6 C s 47 6.786909 2 C s
77 2.615495 3 C px 126 2.527098 6 C px
65 2.230595 2 C dyz 51 2.167605 2 C s
129 -2.159643 6 C s 48 2.135568 2 C px
131 2.062180 6 C py 52 1.947356 2 C px
Vector 119 Occ=0.000000D+00 E= 1.275661D+00
MO Center= -2.6D-01, 3.7D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.164289 2 C s 125 -7.137016 6 C s
43 -2.978869 2 C s 121 2.972069 6 C s
64 -2.496924 2 C dyy 131 2.405919 6 C py
48 2.380783 2 C px 52 2.178163 2 C px
51 -2.064773 2 C s 126 2.058904 6 C px
Vector 120 Occ=0.000000D+00 E= 1.291115D+00
MO Center= -2.2D-01, 2.9D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.476907 3 C s 126 3.127150 6 C px
95 2.808912 3 C dzz 49 -2.359079 2 C py
22 -2.346846 1 Cl s 166 -2.338710 7 Cl s
93 2.078724 3 C dyy 90 2.013863 3 C dxx
50 -1.767616 2 C pz 97 -1.596798 4 H s
Vector 121 Occ=0.000000D+00 E= 1.293646D+00
MO Center= -4.7D-01, 6.5D-01, 4.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -3.366781 3 C s 78 3.159418 3 C py
76 -2.702281 3 C s 77 -2.308330 3 C px
63 2.222436 2 C dxz 79 2.037547 3 C pz
121 1.962480 6 C s 139 1.969199 6 C dxx
43 1.947273 2 C s 150 1.749806 7 Cl s
Vector 122 Occ=0.000000D+00 E= 1.314903D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.702323 2 C s 129 -7.677153 6 C s
6 -3.389864 1 Cl s 150 3.379918 7 Cl s
126 -3.262366 6 C px 50 -2.813446 2 C pz
49 -1.917418 2 C py 130 1.861554 6 C px
79 -1.826659 3 C pz 83 1.825607 3 C pz
Vector 123 Occ=0.000000D+00 E= 1.374656D+00
MO Center= -6.2D-01, 8.3D-01, 5.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.594212 2 C s 129 -5.387253 6 C s
79 -2.317239 3 C pz 125 -2.070095 6 C s
47 1.627899 2 C s 48 1.508022 2 C px
77 -1.468444 3 C px 81 1.471419 3 C px
203 -1.432116 10 H s 126 1.415079 6 C px
Vector 124 Occ=0.000000D+00 E= 1.380389D+00
MO Center= -2.8D-01, 3.9D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.566341 3 C s 47 5.446293 2 C s
125 5.291078 6 C s 129 -3.737502 6 C s
61 -3.571393 2 C dxx 51 -3.431773 2 C s
43 -3.370507 2 C s 121 -3.245696 6 C s
139 -3.124482 6 C dxx 94 2.866108 3 C dyz
Vector 125 Occ=0.000000D+00 E= 1.385675D+00
MO Center= -4.8D-01, 6.7D-01, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.471464 6 C s 51 4.403920 2 C s
77 3.541149 3 C px 48 2.234605 2 C px
63 2.163442 2 C dxz 6 -2.108583 1 Cl s
126 2.102012 6 C px 150 2.106092 7 Cl s
139 -1.895045 6 C dxx 47 1.694492 2 C s
Vector 126 Occ=0.000000D+00 E= 1.451226D+00
MO Center= -6.6D-01, 9.3D-01, 5.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -3.265314 6 C s 47 3.141203 2 C s
98 -2.851278 4 H s 108 2.793699 5 H s
82 2.356911 3 C py 81 2.007552 3 C px
79 -1.921648 3 C pz 121 1.879642 6 C s
43 -1.806518 2 C s 62 -1.736650 2 C dxy
Vector 127 Occ=0.000000D+00 E= 1.452813D+00
MO Center= -5.0D-01, 6.6D-01, 4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.856317 3 C s 76 3.263707 3 C s
47 -2.567603 2 C s 108 -2.408140 5 H s
125 -2.367394 6 C s 98 -2.284024 4 H s
126 2.200047 6 C px 140 2.072868 6 C dxy
22 -1.851136 1 Cl s 204 -1.859166 10 H s
Vector 128 Occ=0.000000D+00 E= 1.457498D+00
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.658208 6 C s 51 4.586219 2 C s
214 -2.931423 11 H s 184 -2.898951 8 H s
213 -2.412284 11 H s 183 -2.381836 8 H s
166 -2.115802 7 Cl s 22 -2.053824 1 Cl s
128 -1.909765 6 C pz 48 1.831805 2 C px
Vector 129 Occ=0.000000D+00 E= 1.494297D+00
MO Center= -3.8D-01, 5.1D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.595669 2 C s 129 -13.440077 6 C s
47 -9.789511 2 C s 125 9.815847 6 C s
52 3.934102 2 C px 144 -3.447162 6 C dzz
43 3.395515 2 C s 49 -3.385994 2 C py
121 -3.378029 6 C s 130 3.383713 6 C px
Vector 130 Occ=0.000000D+00 E= 1.495348D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.340598 3 C s 129 -13.587094 6 C s
51 -13.378153 2 C s 72 3.185137 3 C s
121 -2.495819 6 C s 43 -2.458865 2 C s
93 2.126420 3 C dyy 130 2.053977 6 C px
166 2.002012 7 Cl s 22 1.958110 1 Cl s
Vector 131 Occ=0.000000D+00 E= 1.523384D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.524682 2 C s 129 -8.476147 6 C s
125 -6.293006 6 C s 47 6.158238 2 C s
22 -3.088854 1 Cl s 166 3.079043 7 Cl s
97 3.034085 4 H s 107 -2.993263 5 H s
79 2.168784 3 C pz 92 -2.026227 3 C dxz
Vector 132 Occ=0.000000D+00 E= 1.549533D+00
MO Center= -5.5D-01, 7.5D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 24.887940 3 C s 47 -12.389472 2 C s
125 -12.329114 6 C s 80 8.343501 3 C s
72 -8.045795 3 C s 95 -6.211146 3 C dzz
93 -6.162795 3 C dyy 90 -5.784647 3 C dxx
43 3.712772 2 C s 121 3.716316 6 C s
Vector 133 Occ=0.000000D+00 E= 1.585218D+00
MO Center= -5.0D-01, 6.8D-01, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.318001 3 C s 47 3.520166 2 C s
125 3.495241 6 C s 64 -2.622280 2 C dyy
93 -2.124407 3 C dyy 141 2.119412 6 C dxz
94 -2.100355 3 C dyz 92 2.066387 3 C dxz
6 -2.027866 1 Cl s 150 -2.036317 7 Cl s
Vector 134 Occ=0.000000D+00 E= 1.590230D+00
MO Center= -3.7D-01, 5.1D-01, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.573885 2 C s 129 -14.572057 6 C s
22 -3.976936 1 Cl s 166 3.934942 7 Cl s
97 -3.246974 4 H s 107 3.241949 5 H s
47 3.053324 2 C s 125 -3.008705 6 C s
184 -3.010166 8 H s 214 2.976734 11 H s
Vector 135 Occ=0.000000D+00 E= 1.635363D+00
MO Center= -3.5D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -8.345705 3 C s 76 7.835305 3 C s
51 6.428450 2 C s 129 6.350004 6 C s
95 -3.100570 3 C dzz 72 -3.040696 3 C s
64 2.924031 2 C dyy 43 2.810431 2 C s
141 -2.793942 6 C dxz 121 2.772998 6 C s
Vector 136 Occ=0.000000D+00 E= 1.649869D+00
MO Center= -8.6D-02, 1.2D-01, 8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.500219 2 C s 125 -8.421878 6 C s
61 -4.182292 2 C dxx 193 3.353087 9 H s
203 -3.355243 10 H s 43 -3.322345 2 C s
121 3.327698 6 C s 150 -3.221979 7 Cl s
6 3.201723 1 Cl s 142 3.041678 6 C dyy
Vector 137 Occ=0.000000D+00 E= 1.677511D+00
MO Center= -5.6D-01, 7.6D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.680974 3 C s 80 -8.459547 3 C s
72 -6.436621 3 C s 125 -5.892809 6 C s
47 -5.779925 2 C s 93 -4.093245 3 C dyy
95 -3.861730 3 C dzz 78 -3.714963 3 C py
97 3.555000 4 H s 107 3.570732 5 H s
Vector 138 Occ=0.000000D+00 E= 1.794645D+00
MO Center= 1.9D-01, -2.5D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.101086 1 Cl s 150 12.148313 7 Cl s
22 -7.638149 1 Cl s 166 -7.656495 7 Cl s
80 4.543878 3 C s 51 4.144826 2 C s
129 4.159893 6 C s 37 -3.800185 1 Cl dzz
179 -3.771445 7 Cl dyy 181 -3.753133 7 Cl dzz
Vector 139 Occ=0.000000D+00 E= 1.823951D+00
MO Center= 1.6D-01, -2.3D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.702779 1 Cl s 150 -11.650773 7 Cl s
47 -5.595376 2 C s 125 5.594806 6 C s
22 -5.030651 1 Cl s 166 4.999828 7 Cl s
51 4.387270 2 C s 129 -4.350337 6 C s
37 -3.550553 1 Cl dzz 179 3.506026 7 Cl dyy
Vector 140 Occ=0.000000D+00 E= 2.294958D+00
MO Center= 1.9D-01, -2.6D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.538274 1 Cl py 14 -1.364010 1 Cl py
47 1.255863 2 C s 125 -1.261071 6 C s
185 1.153679 8 H s 215 -1.152671 11 H s
160 1.145513 7 Cl px 162 -1.027733 7 Cl pz
157 -1.003070 7 Cl px 20 -0.982492 1 Cl py
Vector 141 Occ=0.000000D+00 E= 2.303162D+00
MO Center= 1.9D-01, -2.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.454250 1 Cl py 76 -1.445125 3 C s
14 -1.280741 1 Cl py 162 1.218247 7 Cl pz
159 -1.061475 7 Cl pz 20 -0.858429 1 Cl py
160 -0.847292 7 Cl px 91 -0.841373 3 C dxy
157 0.755677 7 Cl px 165 -0.744091 7 Cl pz
Vector 142 Occ=0.000000D+00 E= 2.331504D+00
MO Center= 2.0D-01, -2.8D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.542344 3 C s 166 -2.613404 7 Cl s
22 -2.586707 1 Cl s 76 -1.393943 3 C s
54 -1.302570 2 C pz 16 1.131839 1 Cl px
82 -1.105297 3 C py 160 -1.085970 7 Cl px
13 -0.989717 1 Cl px 157 0.940653 7 Cl px
Vector 143 Occ=0.000000D+00 E= 2.336393D+00
MO Center= 2.3D-01, -2.9D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.709943 6 C s 51 2.690369 2 C s
16 -1.524150 1 Cl px 13 1.319649 1 Cl px
161 -1.197485 7 Cl py 185 -1.133537 8 H s
22 -1.124954 1 Cl s 215 1.128144 11 H s
166 1.102866 7 Cl s 158 1.036280 7 Cl py
Vector 144 Occ=0.000000D+00 E= 2.362993D+00
MO Center= 1.6D-01, -2.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.096746 3 C s 51 -2.108764 2 C s
129 -2.114372 6 C s 125 -1.145488 6 C s
47 -1.123885 2 C s 16 0.910387 1 Cl px
166 -0.843969 7 Cl s 22 -0.837581 1 Cl s
172 0.835170 7 Cl dxz 195 0.785534 9 H s
Vector 145 Occ=0.000000D+00 E= 2.384390D+00
MO Center= 1.5D-01, -2.0D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.111946 2 C s 129 -2.086174 6 C s
83 -1.306686 3 C pz 82 1.189998 3 C py
125 1.156027 6 C s 47 -1.141542 2 C s
99 -0.887093 4 H s 109 0.889147 5 H s
98 -0.863546 4 H s 108 0.865941 5 H s
Vector 146 Occ=0.000000D+00 E= 2.411966D+00
MO Center= 1.9D-01, -2.7D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.835068 3 C s 80 3.305243 3 C s
125 -2.554427 6 C s 47 -2.464145 2 C s
72 -1.502499 3 C s 18 -1.363229 1 Cl pz
161 -1.221033 7 Cl py 93 -1.063978 3 C dyy
90 -1.016703 3 C dxx 15 0.993355 1 Cl pz
Vector 147 Occ=0.000000D+00 E= 2.412375D+00
MO Center= 2.2D-01, -2.9D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.742893 2 C s 125 -2.669172 6 C s
6 -1.117835 1 Cl s 150 1.103148 7 Cl s
43 -1.007177 2 C s 121 0.984032 6 C s
171 0.894928 7 Cl dxy 27 -0.886453 1 Cl dxy
172 0.841729 7 Cl dxz 61 -0.822574 2 C dxx
Vector 148 Occ=0.000000D+00 E= 2.429154D+00
MO Center= 2.2D-01, -3.0D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.247474 3 C s 76 7.068486 3 C s
51 -3.844281 2 C s 129 -3.853205 6 C s
47 -3.537761 2 C s 125 -3.512370 6 C s
72 -1.902763 3 C s 126 1.265876 6 C px
27 1.251700 1 Cl dxy 93 -1.033185 3 C dyy
Vector 149 Occ=0.000000D+00 E= 2.463367D+00
MO Center= 1.6D-01, -2.2D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.023212 2 C s 129 -2.999397 6 C s
22 -1.712969 1 Cl s 166 1.705680 7 Cl s
18 1.362215 1 Cl pz 131 1.284864 6 C py
52 1.055823 2 C px 15 -0.995675 1 Cl pz
174 0.868828 7 Cl dyz 161 -0.828462 7 Cl py
Vector 150 Occ=0.000000D+00 E= 2.494049D+00
MO Center= 1.0D-01, -1.4D-01, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.364804 6 C s 51 2.347235 2 C s
83 -1.148880 3 C pz 47 -1.119734 2 C s
82 1.124121 3 C py 125 1.125041 6 C s
30 0.938468 1 Cl dyz 99 -0.920880 4 H s
109 0.922437 5 H s 36 -0.848949 1 Cl dyz
Vector 151 Occ=0.000000D+00 E= 2.537669D+00
MO Center= 1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.099902 2 C s 129 -3.110486 6 C s
52 1.955247 2 C px 132 1.381611 6 C pz
131 1.237053 6 C py 185 -1.066398 8 H s
215 1.066183 11 H s 184 -1.033419 8 H s
214 1.031650 11 H s 28 1.019300 1 Cl dxz
Vector 152 Occ=0.000000D+00 E= 2.542805D+00
MO Center= 1.3D-01, -1.7D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.504527 3 C s 80 3.521682 3 C s
129 -2.967519 6 C s 51 -2.946533 2 C s
72 -2.275696 3 C s 47 -1.960339 2 C s
125 -1.947882 6 C s 78 -1.641473 3 C py
95 -1.427188 3 C dzz 93 -1.303799 3 C dyy
Vector 153 Occ=0.000000D+00 E= 2.584781D+00
MO Center= 5.9D-02, -7.5D-02, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.471853 3 C s 51 -3.251180 2 C s
129 -3.234320 6 C s 76 -2.119043 3 C s
125 1.691821 6 C s 47 1.668684 2 C s
6 -1.236702 1 Cl s 150 -1.236397 7 Cl s
34 -1.066177 1 Cl dxz 28 1.048295 1 Cl dxz
Vector 154 Occ=0.000000D+00 E= 2.704981D+00
MO Center= 3.0D-02, -5.4D-02, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.253501 1 Cl s 150 -4.207525 7 Cl s
51 -3.038298 2 C s 129 3.000547 6 C s
47 -2.934926 2 C s 125 2.909164 6 C s
50 1.826801 2 C pz 127 -1.428178 6 C py
185 1.387353 8 H s 215 -1.384869 11 H s
Vector 155 Occ=0.000000D+00 E= 2.718892D+00
MO Center= 1.2D-01, -1.5D-01, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.610914 7 Cl s 6 4.559980 1 Cl s
76 -3.740704 3 C s 129 -2.662289 6 C s
51 -2.624206 2 C s 50 1.781093 2 C pz
22 1.377537 1 Cl s 127 1.380035 6 C py
166 1.382508 7 Cl s 32 -1.234684 1 Cl dxx
Vector 156 Occ=0.000000D+00 E= 2.769123D+00
MO Center= -1.6D-01, 2.2D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.412753 2 C s 125 -4.405551 6 C s
6 -2.726198 1 Cl s 150 2.709862 7 Cl s
213 2.371936 11 H s 183 -2.354646 8 H s
78 1.477252 3 C py 79 -1.394463 3 C pz
193 -1.248711 9 H s 107 1.217642 5 H s
Vector 157 Occ=0.000000D+00 E= 2.783356D+00
MO Center= -2.3D-01, 3.1D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.840688 3 C s 203 3.116916 10 H s
193 3.088205 9 H s 80 -2.255761 3 C s
48 1.354970 2 C px 125 -1.275762 6 C s
47 -1.172596 2 C s 199 1.124453 9 H px
72 -1.113798 3 C s 43 -1.028783 2 C s
Vector 158 Occ=0.000000D+00 E= 2.838434D+00
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.170165 3 C s 51 -5.505162 2 C s
129 -5.507125 6 C s 76 -4.694199 3 C s
97 3.102161 4 H s 107 3.112197 5 H s
47 2.882587 2 C s 125 2.887683 6 C s
183 -2.486465 8 H s 213 -2.490234 11 H s
Vector 159 Occ=0.000000D+00 E= 2.889881D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.573335 2 C s 129 -6.551688 6 C s
193 2.747903 9 H s 203 -2.728223 10 H s
125 -2.684463 6 C s 47 2.635492 2 C s
48 2.344233 2 C px 97 -2.290523 4 H s
107 2.294637 5 H s 22 -1.987686 1 Cl s
Vector 160 Occ=0.000000D+00 E= 2.948531D+00
MO Center= -4.0D-01, 5.9D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.707730 6 C s 51 2.389287 2 C s
47 -2.206599 2 C s 183 2.082841 8 H s
125 -1.949995 6 C s 213 1.955649 11 H s
97 1.336766 4 H s 203 1.272757 10 H s
107 1.261909 5 H s 78 -1.249132 3 C py
Vector 161 Occ=0.000000D+00 E= 2.950861D+00
MO Center= -3.4D-01, 4.3D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.702777 2 C s 129 -2.461617 6 C s
125 -2.243770 6 C s 47 2.028939 2 C s
6 -1.928492 1 Cl s 150 1.927413 7 Cl s
79 -1.387646 3 C pz 213 1.234411 11 H s
48 1.190344 2 C px 107 1.079635 5 H s
Vector 162 Occ=0.000000D+00 E= 2.972691D+00
MO Center= -5.1D-01, 7.0D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.271739 2 C s 129 -3.257810 6 C s
193 3.103792 9 H s 203 -3.106255 10 H s
48 2.999849 2 C px 97 2.606209 4 H s
107 -2.579765 5 H s 127 2.506715 6 C py
47 2.468842 2 C s 125 -2.473225 6 C s
Vector 163 Occ=0.000000D+00 E= 3.080342D+00
MO Center= -3.9D-01, 5.3D-01, 3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.270815 3 C s 193 -2.059641 9 H s
203 -2.063477 10 H s 47 2.014793 2 C s
125 2.014580 6 C s 51 -1.595273 2 C s
129 -1.595518 6 C s 213 -0.804947 11 H s
183 -0.792446 8 H s 98 -0.664326 4 H s
Vector 164 Occ=0.000000D+00 E= 3.242905D+00
MO Center= -3.0D-01, 4.2D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.225965 11 H s 183 2.211115 8 H s
76 -1.781077 3 C s 128 1.234692 6 C pz
141 1.063521 6 C dxz 129 0.977242 6 C s
51 0.963780 2 C s 49 0.940751 2 C py
62 0.879941 2 C dxy 64 -0.823274 2 C dyy
Vector 165 Occ=0.000000D+00 E= 3.247951D+00
MO Center= -3.9D-01, 5.2D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -2.090247 9 H s 203 2.089394 10 H s
97 2.049948 4 H s 107 -2.051551 5 H s
79 1.921992 3 C pz 48 -1.499005 2 C px
125 1.492319 6 C s 47 -1.462431 2 C s
128 -1.424055 6 C pz 78 -1.291413 3 C py
Vector 166 Occ=0.000000D+00 E= 3.311177D+00
MO Center= -3.8D-01, 5.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.081056 3 C s 125 -3.607151 6 C s
47 -3.581738 2 C s 80 3.161193 3 C s
51 -1.950752 2 C s 129 -1.923898 6 C s
78 -1.556003 3 C py 107 1.513744 5 H s
97 1.505233 4 H s 126 1.343570 6 C px
Vector 167 Occ=0.000000D+00 E= 3.325091D+00
MO Center= -4.4D-01, 6.1D-01, 3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.583451 2 C pz 47 1.445696 2 C s
125 -1.388508 6 C s 77 1.340685 3 C px
126 1.222220 6 C px 82 -1.075856 3 C py
81 -1.030518 3 C px 78 0.919331 3 C py
128 0.905110 6 C pz 131 0.906817 6 C py
Vector 168 Occ=0.000000D+00 E= 3.351440D+00
MO Center= -3.0D-01, 4.1D-01, 2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.823767 6 C py 77 -1.430469 3 C px
18 -1.395000 1 Cl pz 50 -1.331987 2 C pz
79 -1.321302 3 C pz 49 -1.282318 2 C py
97 -1.285369 4 H s 107 1.277693 5 H s
6 -1.239622 1 Cl s 150 1.235052 7 Cl s
Vector 169 Occ=0.000000D+00 E= 3.373526D+00
MO Center= -2.1D-01, 2.9D-01, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.928547 3 C s 51 -2.070582 2 C s
129 -2.078341 6 C s 50 -1.743447 2 C pz
80 1.588835 3 C s 46 -1.549974 2 C pz
18 -1.418085 1 Cl pz 124 1.223095 6 C pz
121 -1.203086 6 C s 43 -1.187314 2 C s
Vector 170 Occ=0.000000D+00 E= 3.431202D+00
MO Center= -2.4D-01, 3.2D-01, 2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.150329 2 C s 125 -4.132916 6 C s
203 -2.589845 10 H s 43 -2.568133 2 C s
121 2.564448 6 C s 193 2.576786 9 H s
61 -2.142352 2 C dxx 183 2.000455 8 H s
213 -1.986168 11 H s 126 1.876166 6 C px
Vector 171 Occ=0.000000D+00 E= 3.455714D+00
MO Center= -2.7D-01, 3.6D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.063302 3 C s 125 -2.376843 6 C s
47 -2.321511 2 C s 129 2.186013 6 C s
51 2.151818 2 C s 80 -2.081635 3 C s
78 -1.491233 3 C py 193 1.314830 9 H s
203 1.288707 10 H s 62 -1.222148 2 C dxy
Vector 172 Occ=0.000000D+00 E= 3.484029D+00
MO Center= -3.8D-01, 4.8D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.678337 3 C s 51 -2.953500 2 C s
129 -2.865361 6 C s 126 -1.279919 6 C px
72 -1.126399 3 C s 62 1.038498 2 C dxy
94 -1.000416 3 C dyz 48 0.962139 2 C px
90 -0.871093 3 C dxx 93 -0.807435 3 C dyy
Vector 173 Occ=0.000000D+00 E= 3.489937D+00
MO Center= -2.5D-01, 3.9D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.370812 6 C s 51 2.222116 2 C s
47 -1.757208 2 C s 125 1.746784 6 C s
43 0.987078 2 C s 121 -0.971407 6 C s
65 -0.944101 2 C dyz 137 -0.914900 6 C dyz
144 -0.840865 6 C dzz 140 -0.836508 6 C dxy
Vector 174 Occ=0.000000D+00 E= 3.526053D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.889711 2 C s 129 -3.859571 6 C s
79 -2.177982 3 C pz 49 -1.598708 2 C py
62 -1.600183 2 C dxy 183 -1.483006 8 H s
213 1.477567 11 H s 78 1.301798 3 C py
193 -1.212680 9 H s 203 1.213245 10 H s
Vector 175 Occ=0.000000D+00 E= 3.566165D+00
MO Center= -6.7D-01, 9.2D-01, 5.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 3.766654 3 C px 125 -3.211872 6 C s
47 3.158539 2 C s 51 -3.106434 2 C s
129 3.083709 6 C s 81 -1.880864 3 C px
78 1.730669 3 C py 94 -1.568418 3 C dyz
126 1.561246 6 C px 90 1.545120 3 C dxx
Vector 176 Occ=0.000000D+00 E= 3.572840D+00
MO Center= -4.2D-01, 5.9D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -3.841060 6 C s 51 3.774647 2 C s
213 2.503564 11 H s 183 -2.458084 8 H s
107 1.940273 5 H s 128 1.931128 6 C pz
97 -1.907357 4 H s 124 1.848969 6 C pz
48 1.775939 2 C px 203 -1.702514 10 H s
Vector 177 Occ=0.000000D+00 E= 3.575545D+00
MO Center= -4.2D-01, 5.6D-01, 3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 2.133790 8 H s 213 2.066183 11 H s
80 1.856266 3 C s 92 -1.674200 3 C dxz
49 1.655341 2 C py 72 -1.655259 3 C s
51 -1.548845 2 C s 97 1.547706 4 H s
129 -1.544940 6 C s 107 1.509591 5 H s
Vector 178 Occ=0.000000D+00 E= 3.588959D+00
MO Center= -3.9D-01, 5.2D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.016882 3 C s 80 1.859615 3 C s
47 -1.807875 2 C s 125 -1.719428 6 C s
94 1.545641 3 C dyz 126 1.490451 6 C px
92 1.397949 3 C dxz 50 -1.130193 2 C pz
65 -1.082590 2 C dyz 78 -1.080054 3 C py
Vector 179 Occ=0.000000D+00 E= 3.663978D+00
MO Center= -4.7D-01, 6.4D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.547882 3 C s 72 2.512053 3 C s
97 -2.466253 4 H s 107 -2.449420 5 H s
47 -2.154270 2 C s 125 -2.142296 6 C s
126 1.891942 6 C px 92 -1.788101 3 C dxz
93 1.772257 3 C dyy 193 -1.672238 9 H s
Vector 180 Occ=0.000000D+00 E= 3.680206D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.746056 3 C dxy 85 -1.381902 3 C dxy
63 1.255950 2 C dxz 80 1.250993 3 C s
140 1.033721 6 C dxy 92 0.981315 3 C dxz
97 0.965064 4 H s 107 0.943359 5 H s
94 -0.848794 3 C dyz 141 0.816790 6 C dxz
Vector 181 Occ=0.000000D+00 E= 3.733173D+00
MO Center= -5.1D-01, 6.9D-01, 4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.613417 4 H s 107 -3.614586 5 H s
51 3.337948 2 C s 129 -3.338919 6 C s
75 2.422387 3 C pz 125 2.261094 6 C s
47 -2.247770 2 C s 92 -2.139879 3 C dxz
93 -1.912616 3 C dyy 79 1.821051 3 C pz
Vector 182 Occ=0.000000D+00 E= 3.757547D+00
MO Center= -2.3D-01, 3.8D-01, 2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.819959 2 C s 129 -2.744488 6 C s
47 -2.217654 2 C s 125 1.962718 6 C s
203 -1.661840 10 H s 63 -1.619701 2 C dxz
143 1.564381 6 C dyz 141 1.472494 6 C dxz
140 1.337721 6 C dxy 48 -1.109657 2 C px
Vector 183 Occ=0.000000D+00 E= 3.762109D+00
MO Center= -3.9D-01, 4.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.815981 9 H s 203 2.533736 10 H s
95 -2.402206 3 C dzz 76 2.142346 3 C s
61 -2.097712 2 C dxx 94 1.957270 3 C dyz
213 -1.875731 11 H s 72 -1.865250 3 C s
183 -1.686198 8 H s 48 1.563892 2 C px
Vector 184 Occ=0.000000D+00 E= 3.856343D+00
MO Center= -5.3D-01, 7.4D-01, 4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.498969 3 C s 51 -4.733835 2 C s
129 -4.701039 6 C s 98 -1.151534 4 H s
108 -1.149499 5 H s 122 -1.108695 6 C px
130 0.995695 6 C px 91 -0.981793 3 C dxy
74 0.912193 3 C py 203 0.909139 10 H s
Vector 185 Occ=0.000000D+00 E= 3.902511D+00
MO Center= -1.2D-01, 1.7D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.202003 6 C s 51 2.168904 2 C s
48 1.224330 2 C px 52 1.208013 2 C px
125 -1.120669 6 C s 47 1.106762 2 C s
128 1.100957 6 C pz 79 -0.961993 3 C pz
6 -0.942849 1 Cl s 150 0.941110 7 Cl s
Vector 186 Occ=0.000000D+00 E= 3.955055D+00
MO Center= -2.5D-01, 3.2D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.268052 3 C s 129 -1.923683 6 C s
51 -1.905700 2 C s 76 1.708338 3 C s
125 -0.964460 6 C s 47 -0.952420 2 C s
57 -0.576138 2 C dxz 48 -0.561914 2 C px
166 0.560825 7 Cl s 22 0.557907 1 Cl s
Vector 187 Occ=0.000000D+00 E= 3.962479D+00
MO Center= -4.0D-01, 5.5D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.894454 2 C s 125 -0.874919 6 C s
141 -0.662418 6 C dxz 62 0.631381 2 C dxy
79 -0.599027 3 C pz 129 0.586319 6 C s
51 -0.580311 2 C s 213 -0.528130 11 H s
183 0.524454 8 H s 64 -0.483037 2 C dyy
Vector 188 Occ=0.000000D+00 E= 4.004591D+00
MO Center= -6.2D-01, 8.7D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.350880 3 C s 129 -2.610466 6 C s
51 -2.596636 2 C s 76 -1.770389 3 C s
78 1.151473 3 C py 97 -1.154958 4 H s
107 -1.154438 5 H s 72 1.079597 3 C s
108 -0.947879 5 H s 98 -0.930141 4 H s
Vector 189 Occ=0.000000D+00 E= 4.022249D+00
MO Center= -7.9D-01, 1.1D+00, 6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.340142 3 C pz 193 -1.228207 9 H s
203 1.228231 10 H s 98 1.057591 4 H s
79 1.042365 3 C pz 108 -1.036280 5 H s
78 -1.020447 3 C py 61 0.974178 2 C dxx
43 0.884967 2 C s 121 -0.887820 6 C s
Vector 190 Occ=0.000000D+00 E= 4.059262D+00
MO Center= -6.8D-01, 9.4D-01, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.285774 3 C s 129 -1.975614 6 C s
51 -1.954787 2 C s 82 -0.675241 3 C py
97 -0.643857 4 H s 107 -0.634201 5 H s
128 0.602642 6 C pz 150 -0.595067 7 Cl s
6 -0.589862 1 Cl s 100 -0.566456 4 H px
Vector 191 Occ=0.000000D+00 E= 4.102048D+00
MO Center= -3.3D-01, 4.6D-01, 2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.024288 2 C s 129 -2.993507 6 C s
79 -1.599221 3 C pz 49 -1.126666 2 C py
6 0.968927 1 Cl s 150 -0.966535 7 Cl s
47 -0.894687 2 C s 125 0.874611 6 C s
81 0.856654 3 C px 126 -0.842957 6 C px
Vector 192 Occ=0.000000D+00 E= 4.128972D+00
MO Center= -3.0D-01, 4.4D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.500264 2 C s 129 -2.472860 6 C s
50 -1.124962 2 C pz 127 0.991566 6 C py
77 -0.840323 3 C px 81 0.842933 3 C px
82 0.795623 3 C py 130 0.650124 6 C px
191 0.648446 8 H pz 188 -0.605359 8 H pz
Vector 193 Occ=0.000000D+00 E= 4.132600D+00
MO Center= -3.2D-01, 4.0D-01, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.473464 3 C s 50 -1.455339 2 C pz
80 1.303225 3 C s 72 -1.258895 3 C s
125 -1.120098 6 C s 47 -1.088472 2 C s
6 -0.971501 1 Cl s 127 -0.976125 6 C py
150 -0.949579 7 Cl s 93 -0.919048 3 C dyy
Vector 194 Occ=0.000000D+00 E= 4.206433D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.331198 2 C s 129 -3.343413 6 C s
193 -1.180559 9 H s 203 1.180541 10 H s
22 -1.174493 1 Cl s 166 1.178991 7 Cl s
77 -1.157540 3 C px 122 -1.037909 6 C px
209 -0.748157 10 H px 61 0.725356 2 C dxx
Vector 195 Occ=0.000000D+00 E= 4.231048D+00
MO Center= -4.4D-01, 5.9D-01, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.463566 3 C s 47 -2.805102 2 C s
125 -2.777784 6 C s 80 2.663721 3 C s
78 -1.421254 3 C py 72 -1.275242 3 C s
48 -1.162653 2 C px 51 -1.140937 2 C s
129 -1.078451 6 C s 126 1.058172 6 C px
Vector 196 Occ=0.000000D+00 E= 4.265304D+00
MO Center= -5.1D-01, 7.0D-01, 4.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.450775 2 C s 129 -4.444836 6 C s
22 -2.080238 1 Cl s 166 2.076835 7 Cl s
125 -1.661371 6 C s 47 1.650273 2 C s
6 1.165235 1 Cl s 150 -1.161969 7 Cl s
73 -1.102680 3 C px 184 -1.026505 8 H s
Vector 197 Occ=0.000000D+00 E= 4.316080D+00
MO Center= -4.1D-01, 5.6D-01, 3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.610458 3 C s 76 2.303545 3 C s
72 -1.336006 3 C s 78 -1.279348 3 C py
95 -1.116898 3 C dzz 47 1.022340 2 C s
125 1.018530 6 C s 126 -0.955994 6 C px
77 0.932350 3 C px 61 -0.925061 2 C dxx
Vector 198 Occ=0.000000D+00 E= 4.494611D+00
MO Center= -1.6D-01, 2.2D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.897847 1 Cl s 150 5.904571 7 Cl s
51 4.016278 2 C s 129 4.020423 6 C s
22 -3.986569 1 Cl s 166 -3.989230 7 Cl s
5 2.860426 1 Cl s 149 2.863540 7 Cl s
37 -2.277146 1 Cl dzz 179 -2.223450 7 Cl dyy
Vector 199 Occ=0.000000D+00 E= 4.569476D+00
MO Center= 1.9D-01, -2.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.626322 1 Cl s 150 -8.555996 7 Cl s
5 4.710274 1 Cl s 149 -4.672734 7 Cl s
32 -3.231044 1 Cl dxx 35 -3.213383 1 Cl dyy
176 3.199445 7 Cl dxx 181 3.157142 7 Cl dzz
37 -3.134743 1 Cl dzz 179 3.145343 7 Cl dyy
Vector 200 Occ=0.000000D+00 E= 4.583994D+00
MO Center= -1.9D-02, 3.8D-02, 3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 6.603185 7 Cl s 6 6.518718 1 Cl s
149 3.506514 7 Cl s 5 3.458584 1 Cl s
176 -2.472928 7 Cl dxx 32 -2.458425 1 Cl dxx
35 -2.452970 1 Cl dyy 181 -2.427726 7 Cl dzz
179 -2.401820 7 Cl dyy 37 -2.297431 1 Cl dzz
Vector 201 Occ=0.000000D+00 E= 4.821536D+00
MO Center= -2.9D-01, 4.0D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -5.559223 6 C s 51 5.510368 2 C s
22 -1.959523 1 Cl s 166 1.962736 7 Cl s
73 1.409653 3 C px 122 1.148195 6 C px
214 0.997567 11 H s 77 0.990569 3 C px
184 -0.993362 8 H s 45 0.976726 2 C py
Vector 202 Occ=0.000000D+00 E= 4.911765D+00
MO Center= -4.9D-01, 6.5D-01, 4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.640676 3 C s 51 -3.695494 2 C s
129 -3.640486 6 C s 76 -1.867350 3 C s
72 1.464598 3 C s 47 1.373832 2 C s
125 1.379017 6 C s 90 1.170896 3 C dxx
93 0.998731 3 C dyy 95 0.936923 3 C dzz
Vector 203 Occ=0.000000D+00 E= 5.041220D+00
MO Center= -3.0D-01, 2.3D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.261528 6 C s 51 2.184359 2 C s
52 1.475454 2 C px 131 1.021350 6 C py
184 -0.953570 8 H s 214 0.911722 11 H s
132 0.839577 6 C pz 183 0.836000 8 H s
213 -0.806880 11 H s 124 -0.720931 6 C pz
Vector 204 Occ=0.000000D+00 E= 5.041470D+00
MO Center= -2.7D-01, 5.3D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.581003 3 C s 51 -1.290404 2 C s
76 -1.223449 3 C s 129 -1.115413 6 C s
72 1.099081 3 C s 44 -1.057407 2 C px
203 -0.945671 10 H s 193 -0.930515 9 H s
95 0.876349 3 C dzz 93 0.856336 3 C dyy
Vector 205 Occ=0.000000D+00 E= 5.098575D+00
MO Center= -8.9D-01, 1.2D+00, 7.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.338233 6 C s 51 2.323197 2 C s
82 1.232978 3 C py 75 1.213915 3 C pz
97 1.106890 4 H s 107 -1.107937 5 H s
83 -1.059905 3 C pz 98 -1.043237 4 H s
108 1.040369 5 H s 74 -0.892760 3 C py
Vector 206 Occ=0.000000D+00 E= 8.766931D+00
MO Center= -2.5D-01, 3.2D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.424011 2 C s 125 -6.383206 6 C s
43 4.231840 2 C s 121 -4.178554 6 C s
55 -2.272403 2 C dxx 58 -2.279528 2 C dyy
60 -2.283563 2 C dzz 136 2.258512 6 C dyy
138 2.258427 6 C dzz 61 -2.236084 2 C dxx
Vector 207 Occ=0.000000D+00 E= 8.774173D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 4.130054 6 C s 121 4.063629 6 C s
47 4.030754 2 C s 43 3.998435 2 C s
76 3.710725 3 C s 72 3.389531 3 C s
133 -2.014815 6 C dxx 136 -1.987773 6 C dyy
138 -1.983167 6 C dzz 55 -1.956646 2 C dxx
Vector 208 Occ=0.000000D+00 E= 8.852249D+00
MO Center= -5.8D-01, 7.9D-01, 5.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.671655 3 C s 72 4.978028 3 C s
47 -4.242717 2 C s 125 -4.206735 6 C s
87 -2.752385 3 C dyy 89 -2.757949 3 C dzz
84 -2.721303 3 C dxx 95 -2.622277 3 C dzz
93 -2.562040 3 C dyy 90 -2.484746 3 C dxx
Vector 209 Occ=0.000000D+00 E= 1.433608D+01
MO Center= 2.1D-01, -3.1D-01, -2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.817046 1 Cl s 150 3.761919 7 Cl s
5 3.430558 1 Cl s 149 3.380499 7 Cl s
3 -2.238779 1 Cl s 147 -2.206578 7 Cl s
26 -1.868839 1 Cl dxx 29 -1.867615 1 Cl dyy
31 -1.875440 1 Cl dzz 170 -1.843207 7 Cl dxx
Vector 210 Occ=0.000000D+00 E= 1.434638D+01
MO Center= 2.4D-01, -3.1D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 3.806371 7 Cl s 6 -3.751907 1 Cl s
149 3.480932 7 Cl s 5 -3.431640 1 Cl s
147 -2.238876 7 Cl s 3 2.206671 1 Cl s
170 -1.877832 7 Cl dxx 173 -1.880567 7 Cl dyy
175 -1.879130 7 Cl dzz 26 1.849923 1 Cl dxx
Vector 211 Occ=0.000000D+00 E= 2.600083D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.143188 1 Cl py 8 2.126306 1 Cl py
156 2.053683 7 Cl pz 153 2.037590 7 Cl pz
14 -1.528446 1 Cl py 159 -1.465680 7 Cl pz
10 -1.169135 1 Cl px 7 -1.159961 1 Cl px
154 -1.019162 7 Cl px 151 -1.011057 7 Cl px
Vector 212 Occ=0.000000D+00 E= 2.602782D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.358966 1 Cl py 8 2.340847 1 Cl py
156 -1.847570 7 Cl pz 153 -1.833435 7 Cl pz
14 -1.684228 1 Cl py 154 1.499008 7 Cl px
151 1.487439 7 Cl px 159 1.319441 7 Cl pz
157 -1.069894 7 Cl px 17 0.923421 1 Cl py
Vector 213 Occ=0.000000D+00 E= 2.615128D+01
MO Center= 2.3D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.359034 1 Cl px 7 2.343630 1 Cl px
13 -1.701299 1 Cl px 154 1.643644 7 Cl px
151 1.632783 7 Cl px 155 1.625800 7 Cl py
152 1.615295 7 Cl py 157 -1.184374 7 Cl px
158 -1.173714 7 Cl py 129 1.137095 6 C s
Vector 214 Occ=0.000000D+00 E= 2.618184D+01
MO Center= 2.2D-01, -3.1D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.229133 3 C s 10 2.117804 1 Cl px
7 2.104481 1 Cl px 154 -2.031479 7 Cl px
151 -2.018571 7 Cl px 13 -1.529701 1 Cl px
157 1.465913 7 Cl px 155 -1.290436 7 Cl py
152 -1.282401 7 Cl py 11 1.179856 1 Cl py
Vector 215 Occ=0.000000D+00 E= 2.712966D+01
MO Center= 2.2D-01, -3.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.488151 1 Cl pz 12 2.481386 1 Cl pz
152 1.959530 7 Cl py 15 -1.945697 1 Cl pz
155 1.954111 7 Cl py 158 -1.533685 7 Cl py
18 1.463691 1 Cl pz 153 -1.281016 7 Cl pz
156 -1.277436 7 Cl pz 76 -1.245666 3 C s
Vector 216 Occ=0.000000D+00 E= 2.742637D+01
MO Center= 2.2D-01, -2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.538551 1 Cl pz 12 2.525966 1 Cl pz
47 -2.192048 2 C s 125 2.191568 6 C s
15 -2.010865 1 Cl pz 152 -1.816830 7 Cl py
155 -1.807525 7 Cl py 18 1.547316 1 Cl pz
158 1.443034 7 Cl py 153 1.430618 7 Cl pz
Vector 217 Occ=0.000000D+00 E= 3.494260D+01
MO Center= -4.3D-01, 5.9D-01, 3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.941218 3 C s 125 3.950726 6 C s
47 3.926100 2 C s 72 3.791838 3 C s
43 3.309018 2 C s 121 3.319376 6 C s
68 -2.889115 3 C s 39 -2.436002 2 C s
117 -2.446175 6 C s 80 -2.137219 3 C s
Vector 218 Occ=0.000000D+00 E= 3.512769D+01
MO Center= -2.4D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.564440 2 C s 125 -7.561777 6 C s
43 3.528544 2 C s 121 -3.520357 6 C s
39 -3.192930 2 C s 117 3.188646 6 C s
61 -2.456412 2 C dxx 142 2.403433 6 C dyy
66 -2.273700 2 C dzz 144 2.245137 6 C dzz
Vector 219 Occ=0.000000D+00 E= 3.566974D+01
MO Center= -5.0D-01, 6.9D-01, 4.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.704286 3 C s 47 -5.920547 2 C s
125 -5.904444 6 C s 72 3.567136 3 C s
68 -3.503510 3 C s 95 -2.712782 3 C dzz
80 2.649282 3 C s 93 -2.636946 3 C dyy
90 -2.564085 3 C dxx 87 -2.147595 3 C dyy
Vector 220 Occ=0.000000D+00 E= 2.213127D+02
MO Center= 1.9D-01, -3.0D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.419523 1 Cl s 146 1.378914 7 Cl s
3 -1.266595 1 Cl s 147 -1.230352 7 Cl s
1 -1.115586 1 Cl s 145 -1.083673 7 Cl s
6 0.865984 1 Cl s 150 0.841253 7 Cl s
5 0.772793 1 Cl s 149 0.750381 7 Cl s
Vector 221 Occ=0.000000D+00 E= 2.213211D+02
MO Center= 2.6D-01, -3.2D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.419587 7 Cl s 2 1.378982 1 Cl s
147 1.266915 7 Cl s 3 -1.230685 1 Cl s
145 1.115599 7 Cl s 1 -1.083687 1 Cl s
150 -0.861590 7 Cl s 6 0.836904 1 Cl s
149 -0.783880 7 Cl s 5 0.761777 1 Cl s
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 7 10 11 8
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.940 0.917 0.940
alpha 11 12 13 14 15 16 17 18 19 20
beta 9 12 13 14 15 16 17 18 19 20
overlap 0.917 1.000 1.000 0.998 0.999 0.998 0.999 0.999 0.995 0.992
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 22 23 24 25 28 26 29 27 30
overlap 0.982 0.990 0.974 0.981 0.988 0.981 0.939 0.931 0.999 0.994
alpha 31 32 33 34 35 36 37 38 39 40
beta 31 32 33 34 35 36 37 38 39 40
overlap 0.998 0.995 0.995 0.996 1.000 0.999 1.000 0.999 0.998 0.998
alpha 41 42 43 44 45 46 47 48 49 50
beta 41 42 43 44 45 46 47 48 49 50
overlap 0.994 0.995 0.999 0.991 0.991 0.999 0.999 0.999 0.982 0.981
alpha 51 52 53 54 55 56 57 58 59 60
beta 51 52 53 54 55 56 57 58 59 60
overlap 0.998 0.993 0.998 0.993 0.999 0.996 0.999 0.999 1.000 1.000
alpha 61 62 63 64 65 66 67 68 69 70
beta 61 62 63 64 65 66 67 68 69 71
overlap 0.995 0.995 0.999 1.000 0.996 0.993 0.987 0.981 0.829 0.715
alpha 71 72 73 74 75 76 77 78 79 80
beta 70 72 73 74 75 76 77 78 79 80
overlap 0.827 0.719 0.990 0.991 0.986 0.993 0.970 0.989 0.964 0.994
alpha 81 82 83 84 85 86 87 88 89 90
beta 81 82 83 84 85 86 87 88 89 90
overlap 0.956 0.964 0.999 0.997 0.994 0.999 0.994 0.999 0.999 0.997
alpha 91 92 93 94 95 96 97 98 99 100
beta 91 92 93 94 95 96 97 98 99 100
overlap 0.998 0.999 0.999 0.999 0.999 0.999 0.997 0.997 0.996 0.998
alpha 101 102 103 104 105 106 107 108 109 110
beta 101 102 103 104 105 106 107 108 109 110
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 111 112 113 114 115 116 117 118 119 120
beta 111 112 113 114 115 116 117 118 119 120
overlap 1.000 0.999 0.997 0.998 0.998 0.998 1.000 1.000 1.000 0.994
alpha 121 122 123 124 125 126 127 128 129 130
beta 121 122 123 124 125 126 127 128 129 130
overlap 0.994 1.000 1.000 1.000 1.000 0.998 0.998 0.999 1.000 1.000
alpha 131 132 133 134 135 136 137 138 139 140
beta 131 132 133 134 135 136 137 138 139 140
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.981
alpha 141 142 143 144 145 146 147 148 149 150
beta 141 142 143 144 145 147 146 148 149 150
overlap 0.981 0.978 0.977 0.995 0.996 0.998 0.970 0.971 0.997 0.999
alpha 151 152 153 154 155 156 157 158 159 160
beta 151 152 153 154 155 156 157 158 159 160
overlap 0.999 0.995 0.995 1.000 1.000 1.000 0.999 0.999 1.000 1.000
alpha 161 162 163 164 165 166 167 168 169 170
beta 161 162 163 164 165 166 167 168 169 170
overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 171 172 173 174 175 176 177 178 179 180
beta 171 172 173 174 175 176 177 178 179 180
overlap 1.000 1.000 0.999 1.000 0.995 0.995 1.000 1.000 1.000 1.000
alpha 181 182 183 184 185 186 187 188 189 190
beta 181 182 183 184 185 186 187 188 189 190
overlap 0.999 0.999 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999
alpha 191 192 193 194 195 196 197 198 199 200
beta 191 192 193 194 195 196 197 198 199 200
overlap 1.000 0.999 1.000 0.999 0.999 1.000 0.999 1.000 1.000 1.000
alpha 201 202 203 204 205 206 207 208 209 210
beta 201 202 203 204 205 206 207 208 209 210
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 211 212 213 214 215 216 217 218 219 220
beta 211 212 213 214 215 216 217 218 219 220
overlap 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 221
beta 221
overlap 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7528 (Exact = 0.7500)
center of mass
--------------
x = -0.01472377 y = 0.02268398 z = 0.01483963
moments of inertia (a.u.)
------------------
964.582455354490 84.149975037305 -495.362537892733
84.149975037305 1313.018989363030 54.239631927877
-495.362537892733 54.239631927877 640.382422995142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 1.000000 -29.000000 -28.000000 58.000000
1 1 0 0 -0.431699 1.584464 1.789795 -3.805957
1 0 1 0 0.577778 -2.239324 -2.530164 5.347267
1 0 0 1 0.357624 -1.448546 -1.647906 3.454077
2 2 0 0 -24.767758 -147.280865 -141.258969 263.772076
2 1 1 0 0.638645 19.385004 18.462460 -37.208819
2 1 0 1 1.861486 -121.737196 -116.335160 239.933843
2 0 2 0 -27.180070 -59.019250 -56.645233 88.484412
2 0 1 1 0.562728 10.537858 9.695032 -19.670162
2 0 0 2 -26.043918 -220.845909 -210.885676 405.687667
Task times cpu: 98.1s wall: 99.3s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-C3Cl2H6-77790.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 29 is plotted
max element 0.51009698881422139
Task times cpu: 1.1s 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-pbe0-C3Cl2H6-77790.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 30 is plotted
max element 0.33538303204185599
Task times cpu: 1.1s 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-pbe0-C3Cl2H6-77790.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 28 is plotted
max element 0.20484765894207144
Task times cpu: 1.1s 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-pbe0-C3Cl2H6-77790.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 29 is plotted
max element 0.20203974443186259
Task times cpu: 1.1s wall: 1.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 2.19e+04 2.19e+04 2.65e+07 2.57e+05 2.48e+06 0 0 2.42e+05
number of processes/call 1.08e+00 1.55e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 9.58e+10 2.09e+09 1.17e+10 0.00e+00 0.00e+00 1.94e+06
bytes remote: 6.00e+10 6.98e+08 2.61e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 8016720 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 90432 33251672
maximum total K-bytes 91 33252
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 7763.5s wall: 8370.1s
# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.